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LAMMPS (18 Feb 2013)
Processor partition = 0
# temperature accelerated dynamics model for a single vacancy in bulk Si
# events occur when a neighboring atom diffuses to the vacant site
# run this on multiple partitions as
# mpirun -np 3 lmp_g++ -partition 3x1 -in in.tad
units metal
atom_style atomic
atom_modify map array
boundary p p p
atom_modify sort 0 0.0
# temperatures
variable tlo equal 1800.0
variable thi equal 2400.0
# coordination number cutoff
variable r equal 2.835
# minimization parameters
variable etol equal 1.0e-5
variable ftol equal 1.0e-5
variable maxiter equal 100
variable maxeval equal 100
variable dmax equal 1.0e-1
# diamond unit cell
variable a equal 5.431
lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
lattice custom 5.4310000000000000497 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
Lattice spacing in x,y,z = 5.431 5.431 5.431
region myreg block 0 4 0 4 0 4
create_box 1 myreg
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
1 by 1 by 1 MPI processor grid
create_atoms 1 region myreg
Created 512 atoms
mass 1 28.06
group Si type 1
512 atoms in group Si
velocity all create ${thi} 5287286 mom yes rot yes dist gaussian
velocity all create 2400 5287286 mom yes rot yes dist gaussian
# make a vacancy
group del id 300
1 atoms in group del
delete_atoms group del
Deleted 1 atoms, new total = 511
pair_style sw
pair_coeff * * Si.sw Si
thermo 10
fix 1 all nve
fix 2 all langevin ${thi} ${thi} 0.1 48278
fix 2 all langevin 2400 ${thi} 0.1 48278
fix 2 all langevin 2400 2400 0.1 48278
timestep 1.0e-3
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
# equilibrate
run 1000
Memory usage per processor = 2.0318 Mbytes
Step Temp E_pair E_mol TotEng Press
0 2397.3877 -2211.666 0 -2053.6238 16437.395
10 1408.3954 -2139.6418 0 -2046.7966 19704.911
20 1093.6239 -2098.8191 0 -2026.7244 19039.499
30 1697.5623 -2125.7046 0 -2013.7967 14407.763
40 1432.3638 -2098.9446 0 -2004.5194 13762.586
50 1355.5121 -2075.899 0 -1986.54 15232.765
60 1740.8873 -2091.9136 0 -1977.1496 12856.126
70 1729.3154 -2080.3289 0 -1966.3278 13304.077
80 1544.9927 -2060.2808 0 -1958.4307 14545.574
90 1856.846 -2074.3867 0 -1951.9784 14679.213
100 1926.6837 -2075.6481 0 -1948.6359 15581.373
110 1952.0127 -2066.2941 0 -1937.6122 17867.407
120 2127.5273 -2070.5556 0 -1930.3033 18800.477
130 2263.2625 -2070.7786 0 -1921.5783 17480.258
140 2108.2074 -2055.1663 0 -1916.1876 18061.09
150 2108.0709 -2056.9914 0 -1918.0217 16185.697
160 2250.38 -2061.9776 0 -1913.6265 14775.208
170 2094.3406 -2051.5912 0 -1913.5267 15618.246
180 2133.2342 -2054.0585 0 -1913.43 14703.698
190 2167.8664 -2054.4793 0 -1911.5678 14412.634
200 2081.1592 -2044.2284 0 -1907.0328 16067.013
210 2193.7422 -2046.2424 0 -1901.6251 17491.305
220 2402.1726 -2058.7802 0 -1900.4225 16445.048
230 2236.7528 -2050.463 0 -1903.0103 15555.164
240 2073.9668 -2040.1169 0 -1903.3955 14943.188
250 2257.4854 -2050.8203 0 -1902.0008 15445.431
260 2315.568 -2051.1362 0 -1898.4877 16359.564
270 2262.0937 -2049.0576 0 -1899.9343 15948.584
280 2309.251 -2049.7917 0 -1897.5597 14754.994
290 2222.9618 -2047.2347 0 -1900.6911 14707.58
300 2150.8078 -2041.3575 0 -1899.5705 16172.518
310 2228.9047 -2040.8171 0 -1893.8817 17426.066
320 2376.2682 -2048.5423 0 -1891.8923 15802.606
330 2320.7227 -2042.4295 0 -1889.4413 16474.996
340 2310.4682 -2042.508 0 -1890.1957 16597.877
350 2466.8374 -2045.3922 0 -1882.7716 17771.513
360 2382.7707 -2044.9519 0 -1887.8733 16757.953
370 2318.9975 -2047.2097 0 -1894.3352 15267.698
380 2227.9435 -2038.9468 0 -1892.0748 15167.633
390 2241.238 -2035.6191 0 -1887.8707 16413.388
400 2298.3869 -2035.5143 0 -1883.9985 17573.361
410 2439.1094 -2041.2185 0 -1880.4259 17417.366
420 2438.0816 -2040.4181 0 -1879.6933 17000.799
430 2419.621 -2039.4524 0 -1879.9446 17277.841
440 2400.3962 -2036.392 0 -1878.1515 17353.749
450 2400.084 -2034.8541 0 -1876.6341 17301.395
460 2443.232 -2038.2591 0 -1877.1947 15880.125
470 2399.563 -2032.3026 0 -1874.117 14524.504
480 2379.1642 -2028.2813 0 -1871.4404 15080.571
490 2257.134 -2030.7105 0 -1881.9142 13267.538
500 2303.4365 -2033.254 0 -1881.4053 13303.626
510 2224.8834 -2029.9027 0 -1883.2324 15142.358
520 2259.6418 -2032.3898 0 -1883.4281 14426.825
530 2244.3528 -2036.563 0 -1888.6093 13611.835
540 2289.2186 -2033.577 0 -1882.6656 14593.524
550 2314.1805 -2030.4002 0 -1877.8432 16550.978
560 2434.1597 -2038.2171 0 -1877.7507 15320.174
570 2356.8023 -2033.9511 0 -1878.5843 15767.645
580 2448.0436 -2037.9988 0 -1876.6172 15958.914
590 2483.692 -2034.8435 0 -1871.1118 16533.816
600 2428.7684 -2032.2828 0 -1872.1719 17139.354
610 2369.1226 -2030.2599 0 -1874.081 15171.807
620 2351.8958 -2032.3817 0 -1877.3384 12759.907
630 2419.4363 -2037.1648 0 -1877.6691 12759.528
640 2306.8968 -2027.1601 0 -1875.0833 13699.543
650 2240.4669 -2023.1048 0 -1875.4073 14586.771
660 2303.5839 -2027.6735 0 -1875.8151 15077.465
670 2379.955 -2030.0505 0 -1873.1575 15633.06
680 2354.1404 -2030.6415 0 -1875.4502 16414.371
690 2427.7365 -2032.9922 0 -1872.9493 17097.223
700 2475.846 -2034.693 0 -1871.4786 18851.309
710 2456.3338 -2031.7442 0 -1869.8161 19487.645
720 2447.4768 -2037.4819 0 -1876.1377 17474.031
730 2435.1585 -2037.6942 0 -1877.162 16882.364
740 2391.3302 -2037.1798 0 -1879.5369 16071.534
750 2326.452 -2029.9922 0 -1876.6263 16117.229
760 2257.6714 -2022.4776 0 -1873.6458 17738.278
770 2371.2269 -2027.8008 0 -1871.4832 18100.791
780 2407.1838 -2030.3917 0 -1871.7037 17026.917
790 2367.9404 -2026.9448 0 -1870.8438 16038.578
800 2374.6123 -2033.0121 0 -1876.4713 14038.371
810 2424.6786 -2036.3506 0 -1876.5093 14206.078
820 2168.9017 -2026.7054 0 -1883.7256 16263.054
830 2323.0047 -2033.1056 0 -1879.967 17703.971
840 2498.7372 -2040.984 0 -1876.2606 17876.907
850 2460.7818 -2036.0467 0 -1873.8254 18545.104
860 2492.3205 -2034.6257 0 -1870.3253 19534.056
870 2575.2601 -2040.6532 0 -1870.8852 18719.18
880 2401.7961 -2030.4479 0 -1872.1151 17576.352
890 2386.7565 -2029.1495 0 -1871.8081 16681.21
900 2331.1129 -2028.8907 0 -1875.2175 14827.322
910 2414.7425 -2029.6198 0 -1870.4335 15192.331
920 2454.6751 -2027.6775 0 -1865.8587 15974.309
930 2428.2206 -2031.2363 0 -1871.1615 16206.415
940 2338.8519 -2027.1405 0 -1872.9572 15790.925
950 2342.8708 -2025.5463 0 -1871.0979 14662.456
960 2446.3658 -2027.9008 0 -1866.6298 16178.407
970 2479.8875 -2029.3424 0 -1865.8616 15827.32
980 2477.0203 -2028.29 0 -1864.9982 14789.439
990 2409.3478 -2024.9793 0 -1866.1486 14519.793
1000 2403.9699 -2022.9475 0 -1864.4714 15470.426
Loop time of 2.30186 on 1 procs for 1000 steps with 511 atoms
Pair time (%) = 2.21442 (96.2013)
Neigh time (%) = 0.0377054 (1.63804)
Comm time (%) = 0.00941491 (0.409013)
Outpt time (%) = 0.00348258 (0.151294)
Other time (%) = 0.0368371 (1.60032)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1021 ave 1021 max 1021 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 13046 ave 13046 max 13046 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13046
Ave neighs/atom = 25.5303
Neighbor list builds = 56
Dangerous builds = 0
# Eliminate COM motion
velocity all zero linear
# only output atoms near vacancy
compute coord all coord/atom $r
compute coord all coord/atom 2.8349999999999999645
#dump events all custom 1 dump.prd id type x y z
#dump_modify events thresh c_coord != 4
compute patom all pe/atom
compute pe all reduce sum c_patom
compute satom all stress/atom
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
thermo_style custom step temp pe c_pe press v_press
compute event all event/displace 1.0
unfix 1
unfix 2
fix 1 all nvt temp ${thi} ${thi} 0.1
fix 1 all nvt temp 2400 ${thi} 0.1
fix 1 all nvt temp 2400 2400 0.1
# tad nsteps nevent tlo thi delta_conf tmax compute
# [min etol ftol niter neval]
# [neb etol_neb ftol_neb n1steps n2steps nevery]
# [min_style min_style]
# [neb_style min_style]
# [neb_log logfile]
tad 2000 50 ${tlo} ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb
tad 2000 50 1800 ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb
tad 2000 50 1800 2400 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb
tad 2000 50 1800 2400 0.05 1.0 event min 1.0000000000000000818e-05 ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb
tad 2000 50 1800 2400 0.05 1.0 event min 1.0000000000000000818e-05 1.0000000000000000818e-05 ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb
tad 2000 50 1800 2400 0.05 1.0 event min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb
tad 2000 50 1800 2400 0.05 1.0 event min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 100 neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb
WARNING: Resetting reneighboring criteria during TAD (tad.cpp:186)
Memory usage per processor = 4.43506 Mbytes
Step Temp PotEng pe Press press
1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21
1010 2402.628 -2209.0552 -2209.0552 13124.77 -13124.77
1020 2402.628 -2213.2419 -2213.2419 13109.348 -13109.348
1022 2402.628 -2213.2803 -2213.2803 13111.643 -13111.643
Loop time of 0.0564821 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2022.94753371 -2213.26863148 -2213.28029768
Force two-norm initial, final = 70.3784 0.377272
Force max component initial, final = 5.75308 0.037084
Final line search alpha, max atom move = 0.0625 0.00231775
Iterations, force evaluations = 22 50
Pair time (%) = 2.26831 (4015.98)
Neigh time (%) = 0.0390122 (69.07)
Comm time (%) = 0.00986862 (17.4721)
Outpt time (%) = 0.00362158 (6.41191)
Other time (%) = -2.26433 (-4008.94)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21
1010 2430.8524 -2024.8049 -2024.8049 15955.259 -15955.259
1020 2538.6303 -2031.991 -2031.991 14995.221 -14995.221
1030 2462.1503 -2027.1591 -2027.1591 15332.692 -15332.692
1040 2392.0666 -2022.8547 -2022.8547 14546.483 -14546.483
1050 2391.548 -2023.1375 -2023.1375 13389.225 -13389.225
Loop time of 0.122974 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.96912 Mbytes
Step Temp PotEng pe Press press
1050 2391.548 -2023.1375 -2023.1375 13389.225 -13389.225
1060 2391.548 -2211.3265 -2211.3265 12874.718 -12874.718
1070 2391.548 -2213.2873 -2213.2873 13039.481 -13039.481
1071 2391.548 -2213.3077 -2213.3077 13039.313 -13039.313
Loop time of 0.0535572 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2023.13753129 -2213.28726611 -2213.30768807
Force two-norm initial, final = 69.8993 0.393595
Force max component initial, final = 5.77386 0.0351926
Final line search alpha, max atom move = 0.0625 0.00219954
Iterations, force evaluations = 21 47
Pair time (%) = 0.170968 (319.226)
Neigh time (%) = 0.00265288 (4.95337)
Comm time (%) = 0.000877857 (1.6391)
Outpt time (%) = 0.000461102 (0.860952)
Other time (%) = -0.121403 (-226.679)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1050 2391.548 -2023.1375 -2023.1375 13389.225 -13389.225
1060 2433.3397 -2026.2331 -2026.2331 11989.04 -11989.04
1070 2394.7085 -2024.0644 -2024.0644 12890.98 -12890.98
1080 2447.1852 -2027.9573 -2027.9573 15042.869 -15042.869
1090 2479.7814 -2030.6386 -2030.6386 15965.016 -15965.016
1100 2468.7135 -2030.6054 -2030.6054 15939.34 -15939.34
Loop time of 0.123963 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.96912 Mbytes
Step Temp PotEng pe Press press
1100 2468.7135 -2030.6054 -2030.6054 15939.34 -15939.34
1122 2468.7135 -2213.2998 -2213.2998 13547.274 -13547.274
Loop time of 0.0451009 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2030.6053966 -2213.28959352 -2213.29983791
Force two-norm initial, final = 69.6046 0.748699
Force max component initial, final = 5.74698 0.0726766
Final line search alpha, max atom move = 0.027558 0.00200282
Iterations, force evaluations = 22 38
Pair time (%) = 0.33393 (740.405)
Neigh time (%) = 0.00598216 (13.2639)
Comm time (%) = 0.00172853 (3.83259)
Outpt time (%) = 0.000813007 (1.80264)
Other time (%) = -0.297352 (-659.304)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 3
Dangerous builds = 0
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1100 2468.7135 -2030.6054 -2030.6054 15939.34 -15939.34
1110 2451.6884 -2030.3548 -2030.3548 14779.279 -14779.279
1120 2404.8236 -2028.2901 -2028.2901 15236.935 -15236.935
1130 2391.6671 -2028.5628 -2028.5628 15738.052 -15738.052
1140 2416.3849 -2031.4775 -2031.4775 14899.381 -14899.381
1150 2319.5029 -2026.4849 -2026.4849 13449.986 -13449.986
Loop time of 0.123371 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.96912 Mbytes
Step Temp PotEng pe Press press
1150 2319.5029 -2026.4849 -2026.4849 13449.986 -13449.986
1171 2319.5029 -2210.3277 -2210.3277 13036.336 -13036.336
Loop time of 0.0430419 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.4849309 -2210.31026004 -2210.32771293
Force two-norm initial, final = 68.6653 0.761559
Force max component initial, final = 6.34931 0.141109
Final line search alpha, max atom move = 0.0882148 0.0124479
Iterations, force evaluations = 21 34
Pair time (%) = 0.494397 (1148.64)
Neigh time (%) = 0.00930929 (21.6284)
Comm time (%) = 0.00254154 (5.9048)
Outpt time (%) = 0.00114393 (2.65772)
Other time (%) = -0.46435 (-1078.83)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14230 ave 14230 max 14230 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14230
Ave neighs/atom = 27.8474
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
1150 0 -2213.2803 -2213.2803 -3389.767 3389.767
1160 1.2293634e-10 -2213.2803 -2213.2803 -3389.767 3389.767
1170 1.3480228e-09 -2213.2803 -2213.2803 -3389.767 3389.767
1180 6.585273e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667
1190 3.5468287e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654
1200 1.409348e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604
1210 6.9611141e-07 -2213.2807 -2213.2807 -3389.7341 3389.7341
1220 3.0223741e-06 -2213.2818 -2213.2818 -3389.6266 3389.6266
1230 1.3453789e-05 -2213.2869 -2213.2869 -3388.9638 3388.9638
1240 2.8194033e-05 -2213.2989 -2213.2989 -3387.6772 3387.6772
1250 4.3107605e-05 -2213.3234 -2213.3234 -3384.6685 3384.6685
1260 6.9266877e-07 -2213.335 -2213.335 -3382.8786 3382.8786
1270 2.4536711e-06 -2213.3371 -2213.3371 -3383.5094 3383.5094
1280 1.7243137e-06 -2213.3372 -2213.3372 -3383.2265 3383.2265
1290 2.0058262e-06 -2213.3372 -2213.3372 -3383.4945 3383.4945
1300 5.8724439e-07 -2213.3363 -2213.3363 -3383.667 3383.667
1310 2.8194367e-08 -2213.3369 -2213.3369 -3383.6336 3383.6336
1320 1.0958384e-07 -2213.3371 -2213.3371 -3383.1536 3383.1536
1330 9.9923794e-10 -2213.3374 -2213.3374 -3383.343 3383.343
1340 9.207078e-10 -2213.3374 -2213.3374 -3383.3976 3383.3976
1350 3.8821105e-09 -2213.3374 -2213.3374 -3383.3994 3383.3994
Loop time of 0.203286 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2213.28029768 -2213.33738596 -2213.33738618
Force two-norm initial, final = 0.377272 0.00293675
Force max component initial, final = 0.037084 0.000222795
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.176566 (86.8559)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00156927 (0.771953)
Outpt time (%) = 0.00135732 (0.667689)
Other time (%) = 0.0237935 (11.7044)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
1350 0 -2213.3374 -2213.3374 -3383.3994 3383.3994
1360 7.4490628e-15 -2213.3374 -2213.3374 -3383.3994 3383.3994
1370 8.1671752e-14 -2213.3374 -2213.3374 -3383.3994 3383.3994
1380 3.9871056e-13 -2213.3374 -2213.3374 -3383.3994 3383.3994
1390 2.1411226e-12 -2213.3374 -2213.3374 -3383.3994 3383.3994
1400 8.3861109e-12 -2213.3374 -2213.3374 -3383.3993 3383.3993
1410 3.9136343e-11 -2213.3374 -2213.3374 -3383.3989 3383.3989
1420 1.3058282e-10 -2213.3374 -2213.3374 -3383.3979 3383.3979
1430 3.9376017e-10 -2213.3374 -2213.3374 -3383.3943 3383.3943
1440 1.2013545e-09 -2213.3374 -2213.3374 -3383.3952 3383.3952
1450 4.3961137e-09 -2213.3374 -2213.3374 -3383.3967 3383.3967
1460 2.7985252e-12 -2213.3374 -2213.3374 -3383.3964 3383.3964
1470 3.6999961e-11 -2213.3374 -2213.3374 -3383.3936 3383.3936
1480 1.0231377e-10 -2213.3374 -2213.3374 -3383.3959 3383.3959
1490 5.9452011e-14 -2213.3374 -2213.3374 -3383.3948 3383.3948
1500 8.929621e-12 -2213.3374 -2213.3374 -3383.3945 3383.3945
1510 5.1041064e-11 -2213.3374 -2213.3374 -3383.3948 3383.3948
Loop time of 0.160341 on 1 procs for 160 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738618 -2213.33738907 -2213.33738907
Force two-norm initial, final = 0.00293675 0.000224324
Force max component initial, final = 0.000222795 1.76742e-05
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 160 160
Pair time (%) = 0.141849 (88.4672)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00127602 (0.795814)
Outpt time (%) = 0.00100684 (0.627938)
Other time (%) = 0.0162089 (10.109)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
1150 2468.7135 -2030.6054 -2030.6054 15939.34 -15939.34
1160 2450.0338 -2030.964 -2030.964 15707.188 -15707.188
1170 2402.5655 -2029.5783 -2029.5783 14515.153 -14515.153
1180 2336.3203 -2026.9385 -2026.9385 12243.853 -12243.853
1190 2360.3644 -2030.1854 -2030.1854 11312.246 -11312.246
1200 2316.7172 -2028.8207 -2028.8207 12656.962 -12656.962
Loop time of 0.122952 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.46503 Mbytes
Step Temp PotEng pe Press press
1200 2316.7172 -2028.8207 -2028.8207 12656.962 -12656.962
1220 2316.7172 -2213.2984 -2213.2984 12524.214 -12524.214
Loop time of 0.0496249 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2028.82067407 -2213.28714333 -2213.29839385
Force two-norm initial, final = 68.8953 0.36274
Force max component initial, final = 5.69006 0.0348831
Final line search alpha, max atom move = 0.0625 0.00218019
Iterations, force evaluations = 20 44
Pair time (%) = 0.309031 (622.734)
Neigh time (%) = 0.00265789 (5.35596)
Comm time (%) = 0.00214529 (4.32301)
Outpt time (%) = 0.0013392 (2.69864)
Other time (%) = -0.265549 (-535.112)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
1200 2316.7172 -2028.8207 -2028.8207 12656.962 -12656.962
1210 2316.583 -2030.1085 -2030.1085 13835.71 -13835.71
1220 2378.8484 -2035.3052 -2035.3052 14727.641 -14727.641
1230 2451.3662 -2041.0839 -2041.0839 14467.169 -14467.169
1240 2350.9008 -2035.3342 -2035.3342 15412.774 -15412.774
1250 2313.8867 -2033.5892 -2033.5892 15053.292 -15053.292
Loop time of 0.122337 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.46503 Mbytes
Step Temp PotEng pe Press press
1250 2313.8867 -2033.5892 -2033.5892 15053.292 -15053.292
1270 2313.8867 -2213.2988 -2213.2988 12509.022 -12509.022
Loop time of 0.049777 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2033.58917598 -2213.27814112 -2213.29880222
Force two-norm initial, final = 69.1923 0.521018
Force max component initial, final = 5.56363 0.0501049
Final line search alpha, max atom move = 0.0625 0.00313156
Iterations, force evaluations = 20 44
Pair time (%) = 0.476404 (957.077)
Neigh time (%) = 0.00467396 (9.38979)
Comm time (%) = 0.00298643 (5.99962)
Outpt time (%) = 0.00167131 (3.3576)
Other time (%) = -0.435959 (-875.824)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14106 ave 14106 max 14106 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14106
Ave neighs/atom = 27.6047
Neighbor list builds = 1
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
1250 2313.8867 -2033.5892 -2033.5892 15053.292 -15053.292
1260 2345.5415 -2036.1713 -2036.1713 14374.94 -14374.94
1270 2401.1805 -2040.2143 -2040.2143 14399.3 -14399.3
1280 2366.7647 -2038.2481 -2038.2481 14885.572 -14885.572
1290 2318.5977 -2035.2931 -2035.2931 14569.854 -14569.854
1300 2239.5607 -2030.1562 -2030.1562 13309.325 -13309.325
Loop time of 0.122401 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.46503 Mbytes
Step Temp PotEng pe Press press
1300 2239.5607 -2030.1562 -2030.1562 13309.325 -13309.325
1322 2239.5607 -2213.3188 -2213.3188 11997.117 -11997.117
Loop time of 0.0573132 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2030.15623526 -2213.30669537 -2213.31877301
Force two-norm initial, final = 69.3585 0.302025
Force max component initial, final = 5.63808 0.0350198
Final line search alpha, max atom move = 0.0532945 0.00186636
Iterations, force evaluations = 22 52
Pair time (%) = 0.649866 (1133.89)
Neigh time (%) = 0.00799894 (13.9565)
Comm time (%) = 0.00393867 (6.87219)
Outpt time (%) = 0.00200438 (3.49725)
Other time (%) = -0.606495 (-1058.21)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
1300 2239.5607 -2030.1562 -2030.1562 13309.325 -13309.325
1310 2242.8166 -2030.2642 -2030.2642 12487.993 -12487.993
1320 2307.2634 -2034.2444 -2034.2444 13320.571 -13320.571
1330 2321.1775 -2034.7961 -2034.7961 14955.824 -14955.824
1340 2307.6849 -2033.4757 -2033.4757 16176.297 -16176.297
1350 2337.9317 -2034.978 -2034.978 16108.607 -16108.607
Loop time of 0.12345 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.46503 Mbytes
Step Temp PotEng pe Press press
1350 2337.9317 -2034.978 -2034.978 16108.607 -16108.607
1373 2337.9317 -2213.3089 -2213.3089 12672.3 -12672.3
Loop time of 0.0557199 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2034.97795686 -2213.30100263 -2213.3089301
Force two-norm initial, final = 68.9357 0.273115
Force max component initial, final = 6.15529 0.0256468
Final line search alpha, max atom move = 0.0581532 0.00149145
Iterations, force evaluations = 23 50
Pair time (%) = 0.822787 (1476.65)
Neigh time (%) = 0.011353 (20.3752)
Comm time (%) = 0.00485826 (8.71907)
Outpt time (%) = 0.0023365 (4.1933)
Other time (%) = -0.785615 (-1409.94)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
1350 2337.9317 -2034.978 -2034.978 16108.607 -16108.607
1360 2379.7013 -2037.2005 -2037.2005 15576.415 -15576.415
1370 2328.7096 -2033.2987 -2033.2987 16212.536 -16212.536
1380 2372.7819 -2035.6476 -2035.6476 16211 -16211
1390 2384.0756 -2035.8152 -2035.8152 14631.898 -14631.898
1400 2335.1993 -2032.0253 -2032.0253 14685.548 -14685.548
Loop time of 0.122259 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.46503 Mbytes
Step Temp PotEng pe Press press
1400 2335.1993 -2032.0253 -2032.0253 14685.548 -14685.548
1421 2335.1993 -2213.2409 -2213.2409 12643.486 -12643.486
Loop time of 0.0437291 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2032.02526822 -2213.21964825 -2213.24088219
Force two-norm initial, final = 70.6909 0.497654
Force max component initial, final = 6.9718 0.0742048
Final line search alpha, max atom move = 0.0465974 0.00345775
Iterations, force evaluations = 21 36
Pair time (%) = 0.982791 (2247.46)
Neigh time (%) = 0.0146751 (33.5592)
Comm time (%) = 0.00567532 (12.9784)
Outpt time (%) = 0.0026803 (6.12934)
Other time (%) = -0.962093 (-2200.12)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
1400 2335.1993 -2032.0253 -2032.0253 14685.548 -14685.548
1410 2354.9257 -2032.7295 -2032.7295 14319.623 -14319.623
1420 2378.0922 -2033.6267 -2033.6267 15413.843 -15413.843
1430 2351.2257 -2031.2228 -2031.2228 15906.851 -15906.851
1440 2313.74 -2028.0917 -2028.0917 15302.028 -15302.028
1450 2325.0789 -2028.1237 -2028.1237 14743.419 -14743.419
Loop time of 0.123269 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.46503 Mbytes
Step Temp PotEng pe Press press
1450 2325.0789 -2028.1237 -2028.1237 14743.419 -14743.419
1476 2325.0789 -2213.3205 -2213.3205 12583.713 -12583.713
Loop time of 0.0616388 on 1 procs for 26 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2028.12374332 -2213.30314048 -2213.32054972
Force two-norm initial, final = 68.546 0.355936
Force max component initial, final = 5.95446 0.0457529
Final line search alpha, max atom move = 0.0806527 0.0036901
Iterations, force evaluations = 26 54
Pair time (%) = 1.16071 (1883.08)
Neigh time (%) = 0.0186419 (30.2438)
Comm time (%) = 0.00666094 (10.8064)
Outpt time (%) = 0.00301719 (4.89495)
Other time (%) = -1.12739 (-1829.02)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 3
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
1450 2325.0789 -2028.1237 -2028.1237 14743.419 -14743.419
1460 2284.4662 -2024.6435 -2024.6435 15892.614 -15892.614
1470 2391.1728 -2030.8171 -2030.8171 15498.479 -15498.479
1480 2428.9773 -2032.413 -2032.413 14397.915 -14397.915
1490 2424.1657 -2031.2942 -2031.2942 14902.55 -14902.55
1500 2447.1067 -2032.0929 -2032.0929 15784.55 -15784.55
Loop time of 0.12392 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.46503 Mbytes
Step Temp PotEng pe Press press
1500 2447.1067 -2032.0929 -2032.0929 15784.55 -15784.55
1521 2447.1067 -2213.2962 -2213.2962 13420.954 -13420.954
Loop time of 0.0542688 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2032.09294403 -2213.28651282 -2213.29624754
Force two-norm initial, final = 71.5021 0.394527
Force max component initial, final = 6.93406 0.0395161
Final line search alpha, max atom move = 0.0625 0.00246975
Iterations, force evaluations = 21 49
Pair time (%) = 1.33341 (2457.04)
Neigh time (%) = 0.0213177 (39.2817)
Comm time (%) = 0.00754619 (13.9052)
Outpt time (%) = 0.00335193 (6.17652)
Other time (%) = -1.31136 (-2416.41)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14212 ave 14212 max 14212 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14212
Ave neighs/atom = 27.8121
Neighbor list builds = 1
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
1500 2447.1067 -2032.0929 -2032.0929 15784.55 -15784.55
1510 2443.6577 -2031.2286 -2031.2286 15628.885 -15628.885
1520 2488.9026 -2033.6953 -2033.6953 15808.791 -15808.791
1530 2459.4391 -2031.3676 -2031.3676 17378.949 -17378.949
1540 2338.2349 -2023.0841 -2023.0841 17953.364 -17953.364
1550 2332.3338 -2022.3745 -2022.3745 17051.483 -17051.483
Loop time of 0.123458 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.46503 Mbytes
Step Temp PotEng pe Press press
1550 2332.3338 -2022.3745 -2022.3745 17051.483 -17051.483
1570 2332.3338 -2213.2368 -2213.2368 12622.371 -12622.371
Loop time of 0.0410709 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2022.37445008 -2213.21878408 -2213.23675492
Force two-norm initial, final = 71.9734 0.469509
Force max component initial, final = 5.93253 0.0569166
Final line search alpha, max atom move = 0.0415942 0.0023674
Iterations, force evaluations = 20 33
Pair time (%) = 1.492 (3632.74)
Neigh time (%) = 0.0246596 (60.0416)
Comm time (%) = 0.00833511 (20.2944)
Outpt time (%) = 0.00368404 (8.96995)
Other time (%) = -1.48761 (-3622.05)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
1550 0 -2213.2803 -2213.2803 -3389.767 3389.767
1560 1.2293578e-10 -2213.2803 -2213.2803 -3389.767 3389.767
1570 1.3479355e-09 -2213.2803 -2213.2803 -3389.767 3389.767
1580 6.582157e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667
1590 3.5391063e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654
1600 1.3938164e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604
1610 6.6622249e-07 -2213.2807 -2213.2807 -3389.7345 3389.7345
1620 2.4733767e-06 -2213.2818 -2213.2818 -3389.635 3389.635
1630 1.1129842e-05 -2213.2862 -2213.2862 -3389.0598 3389.0598
1640 2.8870809e-05 -2213.2981 -2213.2981 -3387.764 3387.764
1650 5.8599236e-05 -2213.3257 -2213.3257 -3384.4536 3384.4536
1660 4.6871987e-07 -2213.337 -2213.337 -3383.3554 3383.3554
1670 1.0264859e-07 -2213.3372 -2213.3372 -3383.4631 3383.4631
1680 2.3227749e-07 -2213.3373 -2213.3373 -3383.3703 3383.3703
1690 1.9610675e-08 -2213.3373 -2213.3373 -3383.2015 3383.2015
1700 9.0128602e-09 -2213.3374 -2213.3374 -3383.3943 3383.3943
1710 2.2988367e-08 -2213.3374 -2213.3374 -3383.4201 3383.4201
1716 3.9907528e-09 -2213.3374 -2213.3374 -3383.3906 3383.3906
Loop time of 0.166738 on 1 procs for 166 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.28029768 -2213.33738185 -2213.33738254
Force two-norm initial, final = 0.377272 0.00622571
Force max component initial, final = 0.037084 0.000542578
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 166 166
Pair time (%) = 0.147628 (88.5386)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00133038 (0.797884)
Outpt time (%) = 0.00107861 (0.646886)
Other time (%) = 0.0167015 (10.0166)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
1716 0 -2213.3374 -2213.3374 -3383.3906 3383.3906
1717 2.7145901e-16 -2213.3374 -2213.3374 -3383.3906 3383.3906
Loop time of 0.00216007 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738254 -2213.33738254 -2213.33738254
Force two-norm initial, final = 0.00622571 0.00622571
Force max component initial, final = 0.000542578 0.000542578
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00186205 (86.2031)
Neigh time (%) = 0 (0)
Comm time (%) = 1.57356e-05 (0.728477)
Outpt time (%) = 0 (0)
Other time (%) = 0.000282288 (13.0684)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
1550 2447.1067 -2032.0929 -2032.0929 15784.55 -15784.55
1560 2437.8965 -2031.1344 -2031.1344 15018.495 -15018.495
1570 2450.0556 -2031.657 -2031.657 14645.896 -14645.896
1580 2419.2295 -2029.4355 -2029.4355 15853.042 -15853.042
1590 2318.7301 -2022.6226 -2022.6226 16296.975 -16296.975
1600 2364.4581 -2025.4131 -2025.4131 15132.904 -15132.904
Loop time of 0.123997 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.96094 Mbytes
Step Temp PotEng pe Press press
1600 2364.4581 -2025.4131 -2025.4131 15132.904 -15132.904
1623 2364.4581 -2213.28 -2213.28 12846.272 -12846.272
Loop time of 0.0467551 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.41313107 -2213.25949829 -2213.27996825
Force two-norm initial, final = 69.0138 0.527909
Force max component initial, final = 5.99602 0.0845644
Final line search alpha, max atom move = 0.0593485 0.00501877
Iterations, force evaluations = 23 37
Pair time (%) = 0.165908 (354.844)
Neigh time (%) = 0.0039947 (8.54389)
Comm time (%) = 0.000879526 (1.88114)
Outpt time (%) = 0.000331879 (0.709824)
Other time (%) = -0.124359 (-265.979)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 3
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
1600 2364.4581 -2025.4131 -2025.4131 15132.904 -15132.904
1610 2354.0414 -2024.4305 -2024.4305 15736.559 -15736.559
1620 2396.4917 -2026.9072 -2026.9072 16342.979 -16342.979
1630 2430.595 -2028.8291 -2028.8291 15892.469 -15892.469
1640 2410.6411 -2027.2313 -2027.2313 14717.705 -14717.705
1650 2392.4298 -2025.773 -2025.773 15099.852 -15099.852
Loop time of 0.123582 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.96094 Mbytes
Step Temp PotEng pe Press press
1650 2392.4298 -2025.773 -2025.773 15099.852 -15099.852
1673 2392.4298 -2213.2735 -2213.2735 13051.208 -13051.208
Loop time of 0.0474951 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.77299308 -2213.25586756 -2213.27350161
Force two-norm initial, final = 71.6522 0.710386
Force max component initial, final = 7.10749 0.0913007
Final line search alpha, max atom move = 0.0970738 0.00886291
Iterations, force evaluations = 23 39
Pair time (%) = 0.33025 (695.334)
Neigh time (%) = 0.0079968 (16.8371)
Comm time (%) = 0.00172782 (3.63789)
Outpt time (%) = 0.000659227 (1.38799)
Other time (%) = -0.293138 (-617.197)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 3
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
1650 2392.4298 -2025.773 -2025.773 15099.852 -15099.852
1660 2451.4112 -2029.4204 -2029.4204 15101.457 -15101.457
1670 2443.5878 -2028.7181 -2028.7181 16758.594 -16758.594
1680 2398.0057 -2025.5787 -2025.5787 16811.812 -16811.812
1690 2453.358 -2029.1268 -2029.1268 16019.103 -16019.103
1700 2414.2831 -2026.4921 -2026.4921 16738.51 -16738.51
Loop time of 0.123054 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.96094 Mbytes
Step Temp PotEng pe Press press
1700 2414.2831 -2026.4921 -2026.4921 16738.51 -16738.51
1726 2414.2831 -2213.3246 -2213.3246 13197.287 -13197.287
Loop time of 0.0707591 on 1 procs for 26 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.49205529 -2213.30279569 -2213.32463058
Force two-norm initial, final = 70.0227 0.42376
Force max component initial, final = 6.29725 0.0581802
Final line search alpha, max atom move = 0.028783 0.0016746
Iterations, force evaluations = 26 65
Pair time (%) = 0.51761 (731.51)
Neigh time (%) = 0.0113139 (15.9894)
Comm time (%) = 0.00275254 (3.89002)
Outpt time (%) = 0.000997305 (1.40944)
Other time (%) = -0.461915 (-652.799)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
1700 2414.2831 -2026.4921 -2026.4921 16738.51 -16738.51
1710 2385.47 -2024.5596 -2024.5596 16974.622 -16974.622
1720 2406.5986 -2025.9141 -2025.9141 15614.91 -15614.91
1730 2400.3226 -2025.4617 -2025.4617 13759.796 -13759.796
1740 2338.2894 -2021.3223 -2021.3223 12772.041 -12772.041
1750 2316.9935 -2019.7914 -2019.7914 14092.253 -14092.253
Loop time of 0.124376 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.96094 Mbytes
Step Temp PotEng pe Press press
1750 2316.9935 -2019.7914 -2019.7914 14092.253 -14092.253
1770 2316.9935 -2213.3014 -2213.3014 12528.09 -12528.09
Loop time of 0.0475581 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2019.79140152 -2213.28686383 -2213.3013638
Force two-norm initial, final = 70.8548 0.428751
Force max component initial, final = 5.71038 0.0410237
Final line search alpha, max atom move = 0.0625 0.00256398
Iterations, force evaluations = 20 41
Pair time (%) = 0.683465 (1437.12)
Neigh time (%) = 0.0146556 (30.8162)
Comm time (%) = 0.00360584 (7.58198)
Outpt time (%) = 0.00134301 (2.82394)
Other time (%) = -0.655511 (-1378.34)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
1750 2316.9935 -2019.7914 -2019.7914 14092.253 -14092.253
1760 2405.7059 -2025.418 -2025.418 15137.764 -15137.764
1770 2438.1695 -2027.2755 -2027.2755 15841.015 -15841.015
1780 2502.8132 -2031.2851 -2031.2851 14500.989 -14500.989
1790 2443.863 -2027.1985 -2027.1985 14965.597 -14965.597
1800 2405.2674 -2024.4821 -2024.4821 15833.365 -15833.365
Loop time of 0.123399 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.96094 Mbytes
Step Temp PotEng pe Press press
1800 2405.2674 -2024.4821 -2024.4821 15833.365 -15833.365
1821 2405.2674 -2213.2836 -2213.2836 13129.174 -13129.174
Loop time of 0.0528369 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2024.48213691 -2213.26771601 -2213.28363816
Force two-norm initial, final = 70.4444 0.430263
Force max component initial, final = 5.80469 0.0500395
Final line search alpha, max atom move = 0.0625 0.00312747
Iterations, force evaluations = 21 46
Pair time (%) = 0.853526 (1615.4)
Neigh time (%) = 0.0179822 (34.0335)
Comm time (%) = 0.00452518 (8.56444)
Outpt time (%) = 0.00167394 (3.16812)
Other time (%) = -0.824871 (-1561.16)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
1800 2405.2674 -2024.4821 -2024.4821 15833.365 -15833.365
1810 2435.4157 -2026.2456 -2026.2456 16188.616 -16188.616
1820 2550.7144 -2033.613 -2033.613 15129.687 -15129.687
1830 2471.3377 -2028.2167 -2028.2167 14861.502 -14861.502
1840 2372.2352 -2021.6062 -2021.6062 14417.267 -14417.267
1850 2376.2285 -2021.7491 -2021.7491 13556.078 -13556.078
Loop time of 0.123943 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.96094 Mbytes
Step Temp PotEng pe Press press
1850 2376.2285 -2021.7491 -2021.7491 13556.078 -13556.078
1873 2376.2285 -2213.2666 -2213.2666 12928.482 -12928.482
Loop time of 0.0595529 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2021.74913752 -2213.25478708 -2213.26656047
Force two-norm initial, final = 69.7667 0.525739
Force max component initial, final = 5.72779 0.0674755
Final line search alpha, max atom move = 0.0504634 0.00340504
Iterations, force evaluations = 23 54
Pair time (%) = 1.03137 (1731.86)
Neigh time (%) = 0.0206554 (34.6841)
Comm time (%) = 0.00547576 (9.19478)
Outpt time (%) = 0.00201964 (3.39134)
Other time (%) = -0.999971 (-1679.13)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14254 ave 14254 max 14254 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14254
Ave neighs/atom = 27.8943
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
1850 2376.2285 -2021.7491 -2021.7491 13556.078 -13556.078
1860 2407.6109 -2023.6441 -2023.6441 11287.058 -11287.058
1870 2355.5987 -2019.9978 -2019.9978 11705.03 -11705.03
1880 2412.2234 -2023.4647 -2023.4647 14028.114 -14028.114
1890 2469.2398 -2026.9293 -2026.9293 15514.265 -15514.265
1900 2451.8514 -2025.5487 -2025.5487 15940.896 -15940.896
Loop time of 0.123883 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.96094 Mbytes
Step Temp PotEng pe Press press
1900 2451.8514 -2025.5487 -2025.5487 15940.896 -15940.896
1922 2451.8514 -2213.2983 -2213.2983 13457.682 -13457.682
Loop time of 0.0457449 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.54874146 -2213.27793659 -2213.29830868
Force two-norm initial, final = 70.348 0.511197
Force max component initial, final = 6.72633 0.0814856
Final line search alpha, max atom move = 0.067995 0.00554061
Iterations, force evaluations = 22 38
Pair time (%) = 1.19502 (2612.35)
Neigh time (%) = 0.0239522 (52.3605)
Comm time (%) = 0.00631666 (13.8085)
Outpt time (%) = 0.00235081 (5.13895)
Other time (%) = -1.18189 (-2583.66)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 3
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
1900 2451.8514 -2025.5487 -2025.5487 15940.896 -15940.896
1910 2474.6487 -2026.8909 -2026.8909 15097.404 -15097.404
1920 2486.8776 -2027.6232 -2027.6232 15112.4 -15112.4
1930 2462.5329 -2026.053 -2026.053 16265.725 -16265.725
1940 2468.7884 -2026.5977 -2026.5977 16342.063 -16342.063
1950 2454.4705 -2025.8914 -2025.8914 14932.386 -14932.386
Loop time of 0.123903 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.96094 Mbytes
Step Temp PotEng pe Press press
1950 2454.4705 -2025.8914 -2025.8914 14932.386 -14932.386
1975 2454.4705 -2210.3201 -2210.3201 13872.834 -13872.834
Loop time of 0.0564349 on 1 procs for 25 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.89138161 -2210.30231607 -2210.32008705
Force two-norm initial, final = 68.0079 0.420868
Force max component initial, final = 5.77343 0.164469
Final line search alpha, max atom move = 0.0625 0.0102793
Iterations, force evaluations = 25 47
Pair time (%) = 1.3684 (2424.73)
Neigh time (%) = 0.0279608 (49.5452)
Comm time (%) = 0.00724936 (12.8455)
Outpt time (%) = 0.00270772 (4.79796)
Other time (%) = -1.34988 (-2391.92)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14226 ave 14226 max 14226 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14226
Ave neighs/atom = 27.8395
Neighbor list builds = 3
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
1950 0 -2213.2803 -2213.2803 -3389.767 3389.767
1960 1.2293623e-10 -2213.2803 -2213.2803 -3389.767 3389.767
1970 1.3480065e-09 -2213.2803 -2213.2803 -3389.767 3389.767
1980 6.5846896e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667
1990 3.5453828e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654
2000 1.4064381e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604
2010 6.905199e-07 -2213.2807 -2213.2807 -3389.7341 3389.7341
2020 2.9268801e-06 -2213.2818 -2213.2818 -3389.628 3389.628
2030 1.4218111e-05 -2213.2869 -2213.2869 -3388.9638 3388.9638
2040 3.1566773e-05 -2213.2998 -2213.2998 -3387.5782 3387.5782
2050 7.1239418e-08 -2213.3199 -2213.3199 -3384.9933 3384.9933
2060 7.3024408e-06 -2213.3242 -2213.3242 -3384.8796 3384.8796
2070 2.0615153e-06 -2213.3273 -2213.3273 -3384.4838 3384.4838
2080 7.117834e-06 -2213.332 -2213.332 -3384.0174 3384.0174
2090 1.4015265e-06 -2213.3328 -2213.3328 -3383.8306 3383.8306
2100 5.935809e-09 -2213.3351 -2213.3351 -3383.6756 3383.6756
2110 3.4097887e-08 -2213.3352 -2213.3352 -3383.6311 3383.6311
2120 4.189493e-07 -2213.3354 -2213.3354 -3383.6086 3383.6086
2130 1.7180476e-06 -2213.3364 -2213.3364 -3383.497 3383.497
2140 7.999364e-08 -2213.3369 -2213.3369 -3383.4439 3383.4439
2150 9.7971513e-10 -2213.3372 -2213.3372 -3383.418 3383.418
Loop time of 0.203041 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2213.28029768 -2213.33716526 -2213.33716526
Force two-norm initial, final = 0.377272 0.0163296
Force max component initial, final = 0.037084 0.001296
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.177054 (87.2009)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00160122 (0.788618)
Outpt time (%) = 0.00136328 (0.671429)
Other time (%) = 0.0230229 (11.339)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2150 0 -2213.3372 -2213.3372 -3383.418 3383.418
2160 2.3031486e-13 -2213.3372 -2213.3372 -3383.418 3383.418
2170 2.525488e-12 -2213.3372 -2213.3372 -3383.418 3383.418
2180 1.2337709e-11 -2213.3372 -2213.3372 -3383.418 3383.418
2190 6.6471187e-11 -2213.3372 -2213.3372 -3383.418 3383.418
2200 2.6424992e-10 -2213.3372 -2213.3372 -3383.418 3383.418
2210 1.3136501e-09 -2213.3372 -2213.3372 -3383.418 3383.418
2220 5.9413545e-09 -2213.3372 -2213.3372 -3383.4182 3383.4182
2230 4.5559834e-08 -2213.3372 -2213.3372 -3383.4177 3383.4177
2240 7.8102543e-08 -2213.3372 -2213.3372 -3383.4116 3383.4116
2250 1.5359732e-07 -2213.3373 -2213.3373 -3383.4037 3383.4037
2260 6.0889911e-10 -2213.3373 -2213.3373 -3383.4001 3383.4001
2263 2.0369847e-09 -2213.3373 -2213.3373 -3383.4 3383.4
Loop time of 0.116555 on 1 procs for 113 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33716526 -2213.33733501 -2213.33733534
Force two-norm initial, final = 0.0163296 0.00794995
Force max component initial, final = 0.001296 0.000626361
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 113 113
Pair time (%) = 0.101136 (86.7715)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000917435 (0.787126)
Outpt time (%) = 0.000751972 (0.645165)
Other time (%) = 0.0137491 (11.7963)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
1950 2451.8514 -2025.5487 -2025.5487 15940.896 -15940.896
1960 2467.9578 -2026.9423 -2026.9423 15503.375 -15503.375
1970 2409.9267 -2023.5373 -2023.5373 14002.928 -14002.928
1980 2352.0523 -2020.1461 -2020.1461 11666.254 -11666.254
1990 2402.4539 -2023.8795 -2023.8795 11235.638 -11235.638
2000 2369.8064 -2022.1284 -2022.1284 13485.956 -13485.956
Loop time of 0.124669 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.45685 Mbytes
Step Temp PotEng pe Press press
2000 2369.8064 -2022.1284 -2022.1284 13485.956 -13485.956
2023 2369.8064 -2213.266 -2213.266 12884.387 -12884.387
Loop time of 0.059484 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2022.12839512 -2213.25510432 -2213.26601158
Force two-norm initial, final = 69.6885 0.558999
Force max component initial, final = 5.71921 0.0652361
Final line search alpha, max atom move = 0.0460811 0.00300615
Iterations, force evaluations = 23 54
Pair time (%) = 0.279678 (470.173)
Neigh time (%) = 0.00266719 (4.48388)
Comm time (%) = 0.00185657 (3.12112)
Outpt time (%) = 0.00108695 (1.8273)
Other time (%) = -0.225804 (-379.605)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14254 ave 14254 max 14254 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14254
Ave neighs/atom = 27.8943
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2000 2369.8064 -2022.1284 -2022.1284 13485.956 -13485.956
2010 2364.3999 -2022.148 -2022.148 14334.066 -14334.066
2020 2461.4242 -2028.9055 -2028.9055 14772.344 -14772.344
2030 2538.5128 -2034.478 -2034.478 15027.408 -15027.408
2040 2421.285 -2027.3772 -2027.3772 16053.901 -16053.901
2050 2388.0324 -2025.875 -2025.875 15679.248 -15679.248
Loop time of 0.123645 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.45685 Mbytes
Step Temp PotEng pe Press press
2050 2388.0324 -2025.875 -2025.875 15679.248 -15679.248
2070 2388.0324 -2213.2931 -2213.2931 13017.511 -13017.511
Loop time of 0.049824 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.87495581 -2213.27597165 -2213.29307589
Force two-norm initial, final = 70.2281 0.458784
Force max component initial, final = 5.77591 0.0435487
Final line search alpha, max atom move = 0.0625 0.00272179
Iterations, force evaluations = 20 43
Pair time (%) = 0.447772 (898.708)
Neigh time (%) = 0.00531411 (10.6658)
Comm time (%) = 0.00271821 (5.45562)
Outpt time (%) = 0.00141811 (2.84625)
Other time (%) = -0.407399 (-817.676)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2050 2388.0324 -2025.875 -2025.875 15679.248 -15679.248
2060 2423.7499 -2028.928 -2028.928 14797.484 -14797.484
2070 2477.6452 -2033.2573 -2033.2573 14299.635 -14299.635
2080 2408.6175 -2029.5638 -2029.5638 15555.207 -15555.207
2090 2372.4039 -2028.0661 -2028.0661 14836.674 -14836.674
2100 2282.807 -2022.9728 -2022.9728 13771.126 -13771.126
Loop time of 0.123437 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.45685 Mbytes
Step Temp PotEng pe Press press
2100 2282.807 -2022.9728 -2022.9728 13771.126 -13771.126
2120 2282.807 -2213.2156 -2213.2156 12282.723 -12282.723
Loop time of 0.0512791 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2022.97276185 -2213.19711006 -2213.21557385
Force two-norm initial, final = 70.3768 0.533567
Force max component initial, final = 5.70703 0.043842
Final line search alpha, max atom move = 0.0625 0.00274013
Iterations, force evaluations = 20 45
Pair time (%) = 0.61635 (1201.95)
Neigh time (%) = 0.0086472 (16.863)
Comm time (%) = 0.00361896 (7.05737)
Outpt time (%) = 0.00175905 (3.43035)
Other time (%) = -0.579096 (-1129.3)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2100 2282.807 -2022.9728 -2022.9728 13771.126 -13771.126
2110 2303.0425 -2024.9919 -2024.9919 12464.857 -12464.857
2120 2360.9763 -2029.4016 -2029.4016 13469.132 -13469.132
2130 2363.428 -2030.1043 -2030.1043 15280.156 -15280.156
2140 2342.1302 -2029.1946 -2029.1946 16537.826 -16537.826
2150 2370.913 -2031.5335 -2031.5335 16284.533 -16284.533
Loop time of 0.123413 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.45685 Mbytes
Step Temp PotEng pe Press press
2150 2370.913 -2031.5335 -2031.5335 16284.533 -16284.533
2172 2370.913 -2213.2741 -2213.2741 12894.857 -12894.857
Loop time of 0.0551929 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2031.53348965 -2213.25302514 -2213.27406396
Force two-norm initial, final = 69.2835 0.495764
Force max component initial, final = 6.18767 0.0542698
Final line search alpha, max atom move = 0.0913083 0.00495528
Iterations, force evaluations = 22 48
Pair time (%) = 0.789444 (1430.33)
Neigh time (%) = 0.0113192 (20.5083)
Comm time (%) = 0.00449848 (8.15046)
Outpt time (%) = 0.00209904 (3.80309)
Other time (%) = -0.752167 (-1362.8)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2150 2370.913 -2031.5335 -2031.5335 16284.533 -16284.533
2160 2400.3409 -2033.8995 -2033.8995 15589.868 -15589.868
2170 2348.0106 -2030.8573 -2030.8573 16356.67 -16356.67
2180 2399.9374 -2034.6691 -2034.6691 16392.913 -16392.913
2190 2392.6986 -2034.5821 -2034.5821 14814.071 -14814.071
2200 2336.5644 -2031.2602 -2031.2602 14750.624 -14750.624
Loop time of 0.122897 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.45685 Mbytes
Step Temp PotEng pe Press press
2200 2336.5644 -2031.2602 -2031.2602 14750.624 -14750.624
2223 2336.5644 -2213.3242 -2213.3242 12661.654 -12661.654
Loop time of 0.0523388 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2031.26024694 -2213.31614498 -2213.32423269
Force two-norm initial, final = 70.9283 0.258479
Force max component initial, final = 7.02882 0.0290686
Final line search alpha, max atom move = 0.0625 0.00181679
Iterations, force evaluations = 23 46
Pair time (%) = 0.958479 (1831.3)
Neigh time (%) = 0.014636 (27.964)
Comm time (%) = 0.00542045 (10.3565)
Outpt time (%) = 0.00244665 (4.67464)
Other time (%) = -0.928643 (-1774.29)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2200 2336.5644 -2031.2602 -2031.2602 14750.624 -14750.624
2210 2363.9784 -2033.4005 -2033.4005 14304.095 -14304.095
2220 2380.8813 -2034.8176 -2034.8176 15468.497 -15468.497
2230 2334.4264 -2032.0386 -2032.0386 15695.223 -15695.223
2240 2300.4389 -2030.0067 -2030.0067 14961.51 -14961.51
2250 2320.446 -2031.4408 -2031.4408 14781.77 -14781.77
Loop time of 0.123225 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.45685 Mbytes
Step Temp PotEng pe Press press
2250 2320.446 -2031.4408 -2031.4408 14781.77 -14781.77
2274 2320.446 -2213.3097 -2213.3097 12553.201 -12553.201
Loop time of 0.0591071 on 1 procs for 24 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2031.44077479 -2213.29969082 -2213.30965358
Force two-norm initial, final = 68.1189 0.544409
Force max component initial, final = 6.02231 0.0685961
Final line search alpha, max atom move = 0.0411842 0.00282508
Iterations, force evaluations = 24 53
Pair time (%) = 1.1345 (1919.4)
Neigh time (%) = 0.0179794 (30.4183)
Comm time (%) = 0.00637579 (10.7868)
Outpt time (%) = 0.00277662 (4.69762)
Other time (%) = -1.10253 (-1865.31)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2250 2320.446 -2031.4408 -2031.4408 14781.77 -14781.77
2260 2281.9259 -2028.8832 -2028.8832 15752.238 -15752.238
2270 2394.7093 -2036.2025 -2036.2025 15297.619 -15297.619
2280 2419.656 -2037.661 -2037.661 14545.965 -14545.965
2290 2383.4904 -2035.0994 -2035.0994 15599.399 -15599.399
2300 2408.8886 -2036.5771 -2036.5771 15325.052 -15325.052
Loop time of 0.124343 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.45685 Mbytes
Step Temp PotEng pe Press press
2300 2408.8886 -2036.5771 -2036.5771 15325.052 -15325.052
2319 2408.8886 -2213.2667 -2213.2667 13151.43 -13151.43
Loop time of 0.0462101 on 1 procs for 19 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2036.57712767 -2213.24687627 -2213.26670703
Force two-norm initial, final = 70.4509 0.398542
Force max component initial, final = 6.75559 0.0464079
Final line search alpha, max atom move = 0.0481053 0.00223247
Iterations, force evaluations = 19 41
Pair time (%) = 1.29966 (2812.51)
Neigh time (%) = 0.0206616 (44.7123)
Comm time (%) = 0.00721025 (15.6032)
Outpt time (%) = 0.00311589 (6.74289)
Other time (%) = -1.28444 (-2779.57)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14228 ave 14228 max 14228 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14228
Ave neighs/atom = 27.8434
Neighbor list builds = 1
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2300 2408.8886 -2036.5771 -2036.5771 15325.052 -15325.052
2310 2405.8437 -2036.1356 -2036.1356 15011.491 -15011.491
2320 2425.8321 -2037.2129 -2037.2129 15359.878 -15359.878
2330 2368.616 -2033.1838 -2033.1838 16679.877 -16679.877
2340 2275.7419 -2026.7338 -2026.7338 16705.722 -16705.722
2350 2286.6615 -2026.9425 -2026.9425 15695.986 -15695.986
Loop time of 0.123221 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.45685 Mbytes
Step Temp PotEng pe Press press
2350 2286.6615 -2026.9425 -2026.9425 15695.986 -15695.986
2374 2286.6615 -2213.3234 -2213.3234 12320.682 -12320.682
Loop time of 0.05565 on 1 procs for 24 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.94246229 -2213.30179501 -2213.32344573
Force two-norm initial, final = 70.9346 0.528634
Force max component initial, final = 5.77336 0.0645651
Final line search alpha, max atom move = 0.08361 0.00539828
Iterations, force evaluations = 24 49
Pair time (%) = 1.47303 (2646.96)
Neigh time (%) = 0.0233097 (41.8863)
Comm time (%) = 0.00810218 (14.5592)
Outpt time (%) = 0.0034461 (6.19246)
Other time (%) = -1.45224 (-2609.59)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 6.26612 Mbytes
Step Temp PotEng pe Press press
2350 0 -2213.2803 -2213.2803 -3389.767 3389.767
2360 1.2293581e-10 -2213.2803 -2213.2803 -3389.767 3389.767
2370 1.3479408e-09 -2213.2803 -2213.2803 -3389.767 3389.767
2380 6.5823455e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667
2390 3.539574e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654
2400 1.3947615e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604
2410 6.6808683e-07 -2213.2807 -2213.2807 -3389.7345 3389.7345
2420 2.5125301e-06 -2213.2818 -2213.2818 -3389.6344 3389.6344
2430 1.2399436e-05 -2213.2864 -2213.2864 -3389.0397 3389.0397
2440 2.9841643e-05 -2213.2986 -2213.2986 -3387.701 3387.701
2450 4.94033e-05 -2213.3251 -2213.3251 -3384.4832 3384.4832
2460 1.4808742e-06 -2213.3363 -2213.3363 -3383.6796 3383.6796
2470 3.9709003e-07 -2213.3365 -2213.3365 -3383.496 3383.496
2480 5.6174555e-07 -2213.3367 -2213.3367 -3383.5027 3383.5027
2490 1.4981041e-07 -2213.3368 -2213.3368 -3383.4383 3383.4383
2500 3.2618808e-08 -2213.3368 -2213.3368 -3383.4443 3383.4443
2510 2.4926532e-07 -2213.337 -2213.337 -3383.4333 3383.4333
2520 6.1449721e-07 -2213.3373 -2213.3373 -3383.3874 3383.3874
2527 1.4229395e-08 -2213.3374 -2213.3374 -3383.3825 3383.3825
Loop time of 0.178358 on 1 procs for 177 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.28029768 -2213.33737305 -2213.33737367
Force two-norm initial, final = 0.377272 0.00613089
Force max component initial, final = 0.037084 0.000516781
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 177 177
Pair time (%) = 0.15786 (88.5071)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00143552 (0.804852)
Outpt time (%) = 0.00114226 (0.640433)
Other time (%) = 0.0179207 (10.0476)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 6.26612 Mbytes
Step Temp PotEng pe Press press
2527 0 -2213.3374 -2213.3374 -3383.3825 3383.3825
2530 2.3692739e-15 -2213.3374 -2213.3374 -3383.3825 3383.3825
2540 7.1113803e-14 -2213.3374 -2213.3374 -3383.3825 3383.3825
2550 6.1063882e-13 -2213.3374 -2213.3374 -3383.3825 3383.3825
2560 2.8200725e-12 -2213.3374 -2213.3374 -3383.3825 3383.3825
2570 1.4626876e-11 -2213.3374 -2213.3374 -3383.3826 3383.3826
2580 5.6811715e-11 -2213.3374 -2213.3374 -3383.3828 3383.3828
2584 1.057777e-10 -2213.3374 -2213.3374 -3383.3831 3383.3831
Loop time of 0.0581388 on 1 procs for 57 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737367 -2213.33737372 -2213.33737373
Force two-norm initial, final = 0.00613089 0.00594805
Force max component initial, final = 0.000516781 0.000498818
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 57 57
Pair time (%) = 0.0513735 (88.3634)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000460148 (0.791464)
Outpt time (%) = 0.000411987 (0.708627)
Other time (%) = 0.00589323 (10.1365)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 6.26612 Mbytes
Step Temp PotEng pe Press press
2350 2408.8886 -2036.5771 -2036.5771 15325.052 -15325.052
2360 2395.299 -2034.9629 -2034.9629 15699.573 -15699.573
2370 2438.5648 -2037.0078 -2037.0078 14760.627 -14760.627
2380 2420.7931 -2034.9764 -2034.9764 15614.282 -15614.282
2390 2314.4768 -2027.0279 -2027.0279 16125.624 -16125.624
2400 2359.3582 -2028.9123 -2028.9123 15159.205 -15159.205
Loop time of 0.1238 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.95276 Mbytes
Step Temp PotEng pe Press press
2400 2359.3582 -2028.9123 -2028.9123 15159.205 -15159.205
2420 2359.3582 -2213.2214 -2213.2214 12805.721 -12805.721
Loop time of 0.0455441 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2028.91231881 -2213.20523845 -2213.22137127
Force two-norm initial, final = 68.5631 0.564851
Force max component initial, final = 6.06292 0.0471012
Final line search alpha, max atom move = 0.0625 0.00294383
Iterations, force evaluations = 20 37
Pair time (%) = 0.214686 (471.38)
Neigh time (%) = 0.0033505 (7.35659)
Comm time (%) = 0.00129128 (2.83522)
Outpt time (%) = 0.000741005 (1.627)
Other time (%) = -0.174525 (-383.199)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14250 ave 14250 max 14250 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14250
Ave neighs/atom = 27.8865
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 6.26612 Mbytes
Step Temp PotEng pe Press press
2400 2359.3582 -2028.9123 -2028.9123 15159.205 -15159.205
2410 2342.2827 -2026.5166 -2026.5166 15404.262 -15404.262
2420 2382.5378 -2027.7681 -2027.7681 16163.446 -16163.446
2430 2438.3767 -2029.9317 -2029.9317 15993.87 -15993.87
2440 2426.9856 -2027.6728 -2027.6728 14792.91 -14792.91
2450 2401.5475 -2024.5546 -2024.5546 15285.355 -15285.355
Loop time of 0.123728 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.95276 Mbytes
Step Temp PotEng pe Press press
2450 2401.5475 -2024.5546 -2024.5546 15285.355 -15285.355
2473 2401.5475 -2213.3003 -2213.3003 13119.015 -13119.015
Loop time of 0.0517559 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2024.55457908 -2213.28937295 -2213.30033868
Force two-norm initial, final = 71.9936 0.541834
Force max component initial, final = 7.17566 0.0693126
Final line search alpha, max atom move = 0.0625 0.00433204
Iterations, force evaluations = 23 45
Pair time (%) = 0.384 (741.944)
Neigh time (%) = 0.0066936 (12.933)
Comm time (%) = 0.00218463 (4.22102)
Outpt time (%) = 0.00108004 (2.08679)
Other time (%) = -0.342202 (-661.185)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14248 ave 14248 max 14248 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14248
Ave neighs/atom = 27.8826
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 6.26612 Mbytes
Step Temp PotEng pe Press press
2450 2401.5475 -2024.5546 -2024.5546 15285.355 -15285.355
2460 2468.118 -2027.564 -2027.564 15393.761 -15393.761
2470 2479.5826 -2027.0538 -2027.0538 17035.138 -17035.138
2480 2424.6189 -2022.344 -2022.344 17053.507 -17053.507
2490 2478.0671 -2024.9216 -2024.9216 16079.338 -16079.338
2500 2448.6081 -2022.1647 -2022.1647 16920.97 -16920.97
Loop time of 0.123138 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.95276 Mbytes
Step Temp PotEng pe Press press
2500 2448.6081 -2022.1647 -2022.1647 16920.97 -16920.97
2524 2448.6081 -2213.2752 -2213.2752 13426.238 -13426.238
Loop time of 0.0537319 on 1 procs for 24 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2022.16465785 -2213.25972636 -2213.2751594
Force two-norm initial, final = 70.4487 0.521154
Force max component initial, final = 6.32576 0.0610667
Final line search alpha, max atom move = 0.0535503 0.00327014
Iterations, force evaluations = 24 46
Pair time (%) = 0.554688 (1032.33)
Neigh time (%) = 0.0100482 (18.7005)
Comm time (%) = 0.00308013 (5.7324)
Outpt time (%) = 0.00141811 (2.63924)
Other time (%) = -0.515503 (-959.398)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 6.26612 Mbytes
Step Temp PotEng pe Press press
2500 2448.6081 -2022.1647 -2022.1647 16920.97 -16920.97
2510 2419.6839 -2019.5788 -2019.5788 17134.22 -17134.22
2520 2441.3292 -2020.4113 -2020.4113 15868.184 -15868.184
2530 2427.7202 -2018.9948 -2018.9948 13904.575 -13904.575
2540 2393.5055 -2016.2936 -2016.2936 12539.454 -12539.454
2550 2351.6029 -2013.0954 -2013.0954 14191.973 -14191.973
Loop time of 0.123727 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.95276 Mbytes
Step Temp PotEng pe Press press
2550 2351.6029 -2013.0954 -2013.0954 14191.973 -14191.973
2573 2351.6029 -2213.2797 -2213.2797 12761.366 -12761.366
Loop time of 0.060132 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2013.09543797 -2213.26625594 -2213.27974746
Force two-norm initial, final = 71.6772 0.508499
Force max component initial, final = 5.7552 0.0429461
Final line search alpha, max atom move = 0.125 0.00536827
Iterations, force evaluations = 23 54
Pair time (%) = 0.732995 (1218.98)
Neigh time (%) = 0.0127063 (21.1306)
Comm time (%) = 0.00401187 (6.67177)
Outpt time (%) = 0.00175214 (2.91382)
Other time (%) = -0.691334 (-1149.69)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 6.26612 Mbytes
Step Temp PotEng pe Press press
2550 2351.6029 -2013.0954 -2013.0954 14191.973 -14191.973
2560 2446.7302 -2018.9319 -2018.9319 15342.039 -15342.039
2570 2449.4004 -2018.6912 -2018.6912 16626.516 -16626.516
2580 2547.468 -2024.8695 -2024.8695 14714.628 -14714.628
2590 2509.6683 -2022.2435 -2022.2435 15376.083 -15376.083
2600 2463.9026 -2019.26 -2019.26 16312.918 -16312.918
Loop time of 0.123685 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.95276 Mbytes
Step Temp PotEng pe Press press
2600 2463.9026 -2019.26 -2019.26 16312.918 -16312.918
2623 2463.9026 -2213.3012 -2213.3012 13537.908 -13537.908
Loop time of 0.0592761 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2019.26001831 -2213.2825459 -2213.30120329
Force two-norm initial, final = 71.1964 0.621621
Force max component initial, final = 6.1429 0.0583863
Final line search alpha, max atom move = 0.108326 0.00632478
Iterations, force evaluations = 23 54
Pair time (%) = 0.909705 (1534.69)
Neigh time (%) = 0.0160382 (27.0567)
Comm time (%) = 0.00495315 (8.35606)
Outpt time (%) = 0.00208139 (3.51135)
Other time (%) = -0.873501 (-1473.61)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 6.26612 Mbytes
Step Temp PotEng pe Press press
2600 2463.9026 -2019.26 -2019.26 16312.918 -16312.918
2610 2480.416 -2020.469 -2020.469 17078.938 -17078.938
2620 2613.8435 -2029.5461 -2029.5461 15724.611 -15724.611
2630 2542.9404 -2025.4049 -2025.4049 15040.348 -15040.348
2640 2387.9624 -2015.8865 -2015.8865 14733.46 -14733.46
2650 2373.4167 -2015.6186 -2015.6186 14751.659 -14751.659
Loop time of 0.124119 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.95276 Mbytes
Step Temp PotEng pe Press press
2650 2373.4167 -2015.6186 -2015.6186 14751.659 -14751.659
2673 2373.4167 -2213.3171 -2213.3171 12915.21 -12915.21
Loop time of 0.054354 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2015.61862595 -2213.30411304 -2213.31710832
Force two-norm initial, final = 71.1767 0.405312
Force max component initial, final = 5.79656 0.055302
Final line search alpha, max atom move = 0.0625 0.00345638
Iterations, force evaluations = 23 47
Pair time (%) = 1.08134 (1989.44)
Neigh time (%) = 0.0200155 (36.8243)
Comm time (%) = 0.00589275 (10.8414)
Outpt time (%) = 0.00241542 (4.44387)
Other time (%) = -1.05531 (-1941.55)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 3
Dangerous builds = 0
Memory usage per processor = 6.26612 Mbytes
Step Temp PotEng pe Press press
2650 2373.4167 -2015.6186 -2015.6186 14751.659 -14751.659
2660 2450.5119 -2021.4083 -2021.4083 12045.631 -12045.631
2670 2402.5212 -2019.0102 -2019.0102 11713.128 -11713.128
2680 2409.6609 -2020.2761 -2020.2761 13747.184 -13747.184
2690 2470.8905 -2025.1855 -2025.1855 14895.557 -14895.557
2700 2419.8424 -2022.7956 -2022.7956 14792.094 -14792.094
Loop time of 0.124206 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.95276 Mbytes
Step Temp PotEng pe Press press
2700 2419.8424 -2022.7956 -2022.7956 14792.094 -14792.094
2723 2419.8424 -2213.2557 -2213.2557 13230.277 -13230.277
Loop time of 0.053272 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2022.79560195 -2213.23469415 -2213.25574206
Force two-norm initial, final = 69.9402 0.489319
Force max component initial, final = 7.23275 0.0613992
Final line search alpha, max atom move = 0.11057 0.00678891
Iterations, force evaluations = 23 47
Pair time (%) = 1.25336 (2352.76)
Neigh time (%) = 0.0226917 (42.596)
Comm time (%) = 0.0067606 (12.6907)
Outpt time (%) = 0.0027473 (5.15711)
Other time (%) = -1.23229 (-2313.2)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 6.26612 Mbytes
Step Temp PotEng pe Press press
2700 2419.8424 -2022.7956 -2022.7956 14792.094 -14792.094
2710 2424.9859 -2024.1904 -2024.1904 13957.655 -13957.655
2720 2452.9126 -2027.1851 -2027.1851 14298.784 -14298.784
2730 2443.6315 -2027.852 -2027.852 15320.632 -15320.632
2740 2418.4716 -2027.5687 -2027.5687 15521.918 -15521.918
2750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
Loop time of 0.123042 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.95276 Mbytes
Step Temp PotEng pe Press press
2750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2774 2412.7887 -2213.2921 -2213.2921 13184.173 -13184.173
Loop time of 0.047287 on 1 procs for 24 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2028.63923407 -2213.27737535 -2213.29205334
Force two-norm initial, final = 67.8626 0.537818
Force max component initial, final = 5.9159 0.0716169
Final line search alpha, max atom move = 0.0625 0.00447606
Iterations, force evaluations = 24 39
Pair time (%) = 1.41695 (2996.5)
Neigh time (%) = 0.0266728 (56.4063)
Comm time (%) = 0.00762677 (16.1287)
Outpt time (%) = 0.00308418 (6.52227)
Other time (%) = -1.40705 (-2975.56)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 3
Dangerous builds = 0
Memory usage per processor = 6.26612 Mbytes
Step Temp PotEng pe Press press
2750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2760 2340.4685 -2025.3124 -2025.3124 12959.615 -12959.615
2770 2272.766 -2022.1638 -2022.1638 11704.18 -11704.18
2780 2205.7774 -2018.82 -2018.82 12587.813 -12587.813
2790 2272.1053 -2023.994 -2023.994 13850.448 -13850.448
2800 2367.6808 -2030.9447 -2030.9447 14161.403 -14161.403
Loop time of 0.123369 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.95276 Mbytes
Step Temp PotEng pe Press press
2800 2367.6808 -2030.9447 -2030.9447 14161.403 -14161.403
2820 2367.6808 -2210.2791 -2210.2791 13363.522 -13363.522
Loop time of 0.04913 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2030.94467388 -2210.26025244 -2210.27913224
Force two-norm initial, final = 66.6779 0.825083
Force max component initial, final = 5.8678 0.110945
Final line search alpha, max atom move = 0.0431632 0.00478874
Iterations, force evaluations = 20 39
Pair time (%) = 1.58413 (3224.38)
Neigh time (%) = 0.029346 (59.7313)
Comm time (%) = 0.00845456 (17.2086)
Outpt time (%) = 0.00341392 (6.94874)
Other time (%) = -1.57622 (-3208.26)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14226 ave 14226 max 14226 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14226
Ave neighs/atom = 27.8395
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 6.76203 Mbytes
Step Temp PotEng pe Press press
2800 0 -2213.2803 -2213.2803 -3389.767 3389.767
2810 1.2293633e-10 -2213.2803 -2213.2803 -3389.767 3389.767
2820 1.3480216e-09 -2213.2803 -2213.2803 -3389.767 3389.767
2830 6.5852325e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667
2840 3.5467304e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654
2850 1.4091684e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604
2860 6.9594762e-07 -2213.2807 -2213.2807 -3389.7341 3389.7341
2870 3.0412185e-06 -2213.2818 -2213.2818 -3389.6264 3389.6264
2880 1.4596618e-05 -2213.287 -2213.287 -3388.9453 3388.9453
2890 3.1163323e-05 -2213.2999 -2213.2999 -3387.5726 3387.5726
2900 3.6041997e-05 -2213.3227 -2213.3227 -3384.7058 3384.7058
2910 1.8568935e-07 -2213.3239 -2213.3239 -3384.7468 3384.7468
2920 3.6920855e-06 -2213.3261 -2213.3261 -3384.5942 3384.5942
2930 9.4360846e-06 -2213.332 -2213.332 -3384.0101 3384.0101
2940 1.1710672e-08 -2213.3346 -2213.3346 -3383.7041 3383.7041
2950 6.0726996e-07 -2213.3349 -2213.3349 -3383.6743 3383.6743
2960 1.1429597e-07 -2213.3354 -2213.3354 -3383.6101 3383.6101
2970 4.5634608e-08 -2213.3355 -2213.3355 -3383.6009 3383.6009
2980 5.3141648e-07 -2213.3358 -2213.3358 -3383.5678 3383.5678
2990 1.5459803e-06 -2213.3366 -2213.3366 -3383.4724 3383.4724
3000 1.8362091e-10 -2213.3372 -2213.3372 -3383.4083 3383.4083
Loop time of 0.201281 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2213.28029768 -2213.33724928 -2213.33724928
Force two-norm initial, final = 0.377272 0.0128535
Force max component initial, final = 0.037084 0.000961095
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.176391 (87.6344)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0016129 (0.801318)
Outpt time (%) = 0.0013361 (0.663797)
Other time (%) = 0.0219407 (10.9005)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 6.76203 Mbytes
Step Temp PotEng pe Press press
3000 0 -2213.3372 -2213.3372 -3383.4083 3383.4083
3010 1.4269833e-13 -2213.3372 -2213.3372 -3383.4083 3383.4083
3020 1.5647392e-12 -2213.3372 -2213.3372 -3383.4083 3383.4083
3030 7.6441398e-12 -2213.3372 -2213.3372 -3383.4083 3383.4083
3040 4.1183032e-11 -2213.3372 -2213.3372 -3383.4083 3383.4083
3050 1.6369583e-10 -2213.3372 -2213.3372 -3383.4083 3383.4083
3060 8.1324471e-10 -2213.3372 -2213.3372 -3383.4082 3383.4082
3070 3.6429029e-09 -2213.3373 -2213.3373 -3383.4081 3383.4081
3080 2.3513179e-08 -2213.3373 -2213.3373 -3383.4074 3383.4074
3090 5.0934773e-08 -2213.3373 -2213.3373 -3383.4054 3383.4054
3100 1.1373396e-07 -2213.3373 -2213.3373 -3383.399 3383.399
3105 3.5240217e-09 -2213.3373 -2213.3373 -3383.3988 3383.3988
Loop time of 0.106132 on 1 procs for 105 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33724928 -2213.33734856 -2213.33734922
Force two-norm initial, final = 0.0128535 0.00683845
Force max component initial, final = 0.000961095 0.000532183
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 105 105
Pair time (%) = 0.0934894 (88.0878)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00085187 (0.802651)
Outpt time (%) = 0.000666618 (0.628103)
Other time (%) = 0.0111241 (10.4814)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 6.76203 Mbytes
Step Temp PotEng pe Press press
1550 2332.3338 -2022.3745 -2022.3745 17051.483 -17051.483
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1550 2332.3338 -2022.3745 -2022.3745 17051.483 -17051.483
1560 2432.8567 -2029.5459 -2029.5459 15515.221 -15515.221
1570 2445.7821 -2030.9457 -2030.9457 15217.446 -15217.446
1580 2351.6223 -2025.2149 -2025.2149 15697.092 -15697.092
1590 2464.4216 -2033.0777 -2033.0777 15198.406 -15198.406
1600 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232
Loop time of 0.124684 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.96912 Mbytes
Step Temp PotEng pe Press press
1600 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232
1621 2386.2043 -2213.3006 -2213.3006 13000.257 -13000.257
Loop time of 0.049021 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2028.30721956 -2213.27949176 -2213.30055148
Force two-norm initial, final = 70.1572 0.56712
Force max component initial, final = 5.87302 0.0597908
Final line search alpha, max atom move = 0.0713105 0.00426371
Iterations, force evaluations = 21 42
Pair time (%) = 0.261075 (532.577)
Neigh time (%) = 0.00332689 (6.78667)
Comm time (%) = 0.0017333 (3.53584)
Outpt time (%) = 0.000997305 (2.03444)
Other time (%) = -0.218111 (-444.934)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
1600 0 -2213.2368 -2213.2368 -3396.2547 3396.2547
1610 1.903962e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547
1620 2.0876144e-09 -2213.2368 -2213.2368 -3396.254 3396.254
1630 1.0194107e-08 -2213.2368 -2213.2368 -3396.251 3396.251
1640 5.4814382e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345
1650 2.158592e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746
1660 1.0323469e-06 -2213.2374 -2213.2374 -3395.8743 3395.8743
1670 3.80974e-06 -2213.2391 -2213.2391 -3394.881 3394.881
1680 1.6457149e-05 -2213.2463 -2213.2463 -3391.3417 3391.3417
1690 5.1426729e-05 -2213.2664 -2213.2664 -3390.7619 3390.7619
1700 0.00011186626 -2213.3179 -2213.3179 -3385.9329 3385.9329
1710 1.5692813e-06 -2213.3361 -2213.3361 -3385.8059 3385.8059
1720 3.620037e-07 -2213.3366 -2213.3366 -3383.7626 3383.7626
1730 8.9550746e-07 -2213.337 -2213.337 -3383.1443 3383.1443
1740 1.6933592e-07 -2213.3373 -2213.3373 -3383.5474 3383.5474
1750 2.109086e-08 -2213.3373 -2213.3373 -3383.4057 3383.4057
1760 9.955035e-08 -2213.3373 -2213.3373 -3383.3181 3383.3181
1770 8.0436033e-09 -2213.3374 -2213.3374 -3383.2071 3383.2071
1772 2.4465942e-08 -2213.3374 -2213.3374 -3383.3258 3383.3258
Loop time of 0.16973 on 1 procs for 172 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.23675492 -2213.33737864 -2213.33738192
Force two-norm initial, final = 0.469509 0.00765401
Force max component initial, final = 0.0569166 0.000591365
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 172 172
Pair time (%) = 0.153308 (90.3249)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00136995 (0.807137)
Outpt time (%) = 0.00115275 (0.679169)
Other time (%) = 0.0138988 (8.1888)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
1772 0 -2213.3374 -2213.3374 -3383.3258 3383.3258
1780 2.8333757e-14 -2213.3374 -2213.3374 -3383.3258 3383.3258
1790 3.5758824e-13 -2213.3374 -2213.3374 -3383.3258 3383.3258
1800 1.9858165e-12 -2213.3374 -2213.3374 -3383.3258 3383.3258
1810 1.0242626e-11 -2213.3374 -2213.3374 -3383.326 3383.326
1820 4.2987756e-11 -2213.3374 -2213.3374 -3383.3267 3383.3267
1830 1.8887766e-10 -2213.3374 -2213.3374 -3383.33 3383.33
1840 6.4068014e-10 -2213.3374 -2213.3374 -3383.3421 3383.3421
1850 1.3996876e-09 -2213.3374 -2213.3374 -3383.3833 3383.3833
1860 2.5640256e-09 -2213.3374 -2213.3374 -3383.4044 3383.4044
1870 5.6679589e-09 -2213.3374 -2213.3374 -3383.4181 3383.4181
1880 7.8768986e-10 -2213.3374 -2213.3374 -3383.4161 3383.4161
1890 1.0600335e-10 -2213.3374 -2213.3374 -3383.3914 3383.3914
1900 9.8260169e-11 -2213.3374 -2213.3374 -3383.399 3383.399
1910 2.098434e-10 -2213.3374 -2213.3374 -3383.405 3383.405
1920 6.104512e-13 -2213.3374 -2213.3374 -3383.3935 3383.3935
1930 7.5910207e-12 -2213.3374 -2213.3374 -3383.3954 3383.3954
1940 1.6410872e-11 -2213.3374 -2213.3374 -3383.3954 3383.3954
1950 4.5082819e-14 -2213.3374 -2213.3374 -3383.3945 3383.3945
1960 1.5540537e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946
1970 6.3115738e-15 -2213.3374 -2213.3374 -3383.3946 3383.3946
1972 1.4476866e-14 -2213.3374 -2213.3374 -3383.3946 3383.3946
Loop time of 0.196571 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2213.33738192 -2213.3373891 -2213.3373891
Force two-norm initial, final = 0.00765401 1.17543e-05
Force max component initial, final = 0.000591365 9.52569e-07
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.177917 (90.51)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00158095 (0.804265)
Outpt time (%) = 0.00142789 (0.726398)
Other time (%) = 0.0156457 (7.95933)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
1600 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1610 2395.4954 -2027.8284 -2027.8284 15318.247 -15318.247
1620 2410.4867 -2029.0822 -2029.0822 14916.579 -14916.579
1630 2410.4073 -2029.2896 -2029.2896 13799.243 -13799.243
1640 2373.75 -2027.0391 -2027.0391 13445.864 -13445.864
1650 2367.6754 -2026.7338 -2026.7338 14253.354 -14253.354
Loop time of 0.123196 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.46503 Mbytes
Step Temp PotEng pe Press press
1650 2367.6754 -2026.7338 -2026.7338 14253.354 -14253.354
1674 2367.6754 -2213.3239 -2213.3239 12875.176 -12875.176
Loop time of 0.0563829 on 1 procs for 24 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.73378441 -2213.31685124 -2213.32390268
Force two-norm initial, final = 69.2699 0.312392
Force max component initial, final = 7.14375 0.0388695
Final line search alpha, max atom move = 0.0625 0.00242934
Iterations, force evaluations = 24 51
Pair time (%) = 0.351251 (622.975)
Neigh time (%) = 0.00333476 (5.91449)
Comm time (%) = 0.00252199 (4.47297)
Outpt time (%) = 0.00175905 (3.11983)
Other time (%) = -0.302484 (-536.482)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
1650 0 -2213.2368 -2213.2368 -3396.2547 3396.2547
1660 1.9039636e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547
1670 2.0876397e-09 -2213.2368 -2213.2368 -3396.254 3396.254
1680 1.019501e-08 -2213.2368 -2213.2368 -3396.251 3396.251
1690 5.4836787e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345
1700 2.1631012e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746
1710 1.0410765e-06 -2213.2374 -2213.2374 -3395.8734 3395.8734
1720 3.9776375e-06 -2213.2391 -2213.2391 -3394.8661 3394.8661
1730 1.9726636e-05 -2213.2468 -2213.2468 -3391.1907 3391.1907
1740 4.9424717e-05 -2213.2674 -2213.2674 -3390.6625 3390.6625
1750 0.00010131083 -2213.3169 -2213.3169 -3385.5927 3385.5927
1760 5.8765903e-07 -2213.3359 -2213.3359 -3382.4903 3382.4903
1770 3.0721118e-07 -2213.3363 -2213.3363 -3383.8568 3383.8568
1780 1.1126337e-06 -2213.3369 -2213.3369 -3383.8586 3383.8586
1790 5.0779858e-08 -2213.3372 -2213.3372 -3383.1953 3383.1953
1800 1.8539281e-08 -2213.3373 -2213.3373 -3383.473 3383.473
1810 9.4598749e-08 -2213.3373 -2213.3373 -3383.5575 3383.5575
1820 8.1320268e-09 -2213.3374 -2213.3374 -3383.3351 3383.3351
1821 1.0474048e-08 -2213.3374 -2213.3374 -3383.3871 3383.3871
Loop time of 0.169754 on 1 procs for 171 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.23675492 -2213.33735318 -2213.33735427
Force two-norm initial, final = 0.469509 0.00837425
Force max component initial, final = 0.0569166 0.00207917
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 171 171
Pair time (%) = 0.152383 (89.7669)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00136542 (0.804354)
Outpt time (%) = 0.00114703 (0.675702)
Other time (%) = 0.0148587 (8.75309)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
1821 0 -2213.3374 -2213.3374 -3383.3871 3383.3871
1822 4.9115389e-16 -2213.3374 -2213.3374 -3383.3871 3383.3871
Loop time of 0.00215411 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33735427 -2213.33735427 -2213.33735427
Force two-norm initial, final = 0.00837425 0.00837425
Force max component initial, final = 0.00207917 0.00207917
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00186801 (86.7183)
Neigh time (%) = 0 (0)
Comm time (%) = 1.62125e-05 (0.752629)
Outpt time (%) = 0 (0)
Other time (%) = 0.00026989 (12.5291)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
1650 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1660 2399.0215 -2027.7867 -2027.7867 15349.838 -15349.838
1670 2414.985 -2028.8963 -2028.8963 14973.949 -14973.949
1680 2415.598 -2028.9999 -2028.9999 13861.855 -13861.855
1690 2379.4271 -2026.6832 -2026.6832 13499.579 -13499.579
1700 2372.6321 -2026.2702 -2026.2702 14300.895 -14300.895
Loop time of 0.123292 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.96094 Mbytes
Step Temp PotEng pe Press press
1700 2372.6321 -2026.2702 -2026.2702 14300.895 -14300.895
1720 2372.6321 -2213.2886 -2213.2886 12900.497 -12900.497
Loop time of 0.0414021 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.27016518 -2213.27096503 -2213.28864614
Force two-norm initial, final = 69.3408 0.451586
Force max component initial, final = 7.15351 0.0517507
Final line search alpha, max atom move = 0.0625 0.00323442
Iterations, force evaluations = 20 34
Pair time (%) = 0.160619 (387.95)
Neigh time (%) = 0.00333619 (8.05802)
Comm time (%) = 0.00082612 (1.99536)
Outpt time (%) = 0.000329733 (0.796416)
Other time (%) = -0.123709 (-298.799)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
1700 0 -2213.2368 -2213.2368 -3396.2547 3396.2547
1710 1.9039631e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547
1720 2.0876326e-09 -2213.2368 -2213.2368 -3396.254 3396.254
1730 1.0194757e-08 -2213.2368 -2213.2368 -3396.251 3396.251
1740 5.4830491e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345
1750 2.1618289e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746
1760 1.0385676e-06 -2213.2374 -2213.2374 -3395.8736 3395.8736
1770 3.9254435e-06 -2213.2391 -2213.2391 -3394.8706 3394.8706
1780 1.8325122e-05 -2213.2466 -2213.2466 -3391.2442 3391.2442
1790 4.9838004e-05 -2213.2669 -2213.2669 -3390.6981 3390.6981
1800 0.00011285097 -2213.3181 -2213.3181 -3385.9871 3385.9871
1810 8.1872924e-07 -2213.3358 -2213.3358 -3382.9198 3382.9198
1820 2.9812713e-07 -2213.3361 -2213.3361 -3384.0801 3384.0801
1830 1.0603178e-06 -2213.3367 -2213.3367 -3383.7592 3383.7592
1840 5.0459013e-08 -2213.3372 -2213.3372 -3382.6938 3382.6938
1850 1.715067e-08 -2213.3372 -2213.3372 -3383.6069 3383.6069
1860 1.0846694e-07 -2213.3373 -2213.3373 -3383.5056 3383.5056
1870 1.5983957e-07 -2213.3374 -2213.3374 -3383.6626 3383.6626
1874 7.6586338e-09 -2213.3374 -2213.3374 -3383.4412 3383.4412
Loop time of 0.173376 on 1 procs for 174 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.23675492 -2213.33736535 -2213.33736644
Force two-norm initial, final = 0.469509 0.00587338
Force max component initial, final = 0.0569166 0.000589953
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 174 174
Pair time (%) = 0.155107 (89.463)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00140166 (0.808453)
Outpt time (%) = 0.00114632 (0.661174)
Other time (%) = 0.0157206 (9.06736)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
1874 0 -2213.3374 -2213.3374 -3383.4412 3383.4412
1875 2.4160288e-16 -2213.3374 -2213.3374 -3383.4412 3383.4412
Loop time of 0.0021379 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33736644 -2213.33736644 -2213.33736644
Force two-norm initial, final = 0.00587338 0.00587338
Force max component initial, final = 0.000589953 0.000589953
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00187778 (87.8332)
Neigh time (%) = 0 (0)
Comm time (%) = 1.5974e-05 (0.747184)
Outpt time (%) = 0 (0)
Other time (%) = 0.000244141 (11.4196)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
1600 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1600 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232
1610 2288.1726 -2021.8028 -2021.8028 16400.991 -16400.991
1620 2434.8559 -2031.3584 -2031.3584 16028.052 -16028.052
1630 2456.8598 -2032.6971 -2032.6971 16847.851 -16847.851
1640 2408.0776 -2029.4432 -2029.4432 16811.757 -16811.757
1650 2397.4322 -2028.7201 -2028.7201 15469.927 -15469.927
Loop time of 0.124112 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.96912 Mbytes
Step Temp PotEng pe Press press
1650 2397.4322 -2028.7201 -2028.7201 15469.927 -15469.927
1671 2397.4322 -2213.2904 -2213.2904 13081.727 -13081.727
Loop time of 0.052758 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2028.72013166 -2213.27480133 -2213.29035342
Force two-norm initial, final = 70.9326 0.613581
Force max component initial, final = 7.23444 0.0647895
Final line search alpha, max atom move = 0.0625 0.00404934
Iterations, force evaluations = 21 45
Pair time (%) = 0.172591 (327.138)
Neigh time (%) = 0.00335598 (6.36109)
Comm time (%) = 0.000907183 (1.71952)
Outpt time (%) = 0.000334024 (0.633126)
Other time (%) = -0.124431 (-235.852)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
1650 0 -2213.3006 -2213.3006 -3388.355 3388.355
1660 2.7779207e-10 -2213.3006 -2213.3006 -3388.355 3388.355
1670 3.0458308e-09 -2213.3006 -2213.3006 -3388.3548 3388.3548
1680 1.4872375e-08 -2213.3006 -2213.3006 -3388.3542 3388.3542
1690 7.9942982e-08 -2213.3006 -2213.3006 -3388.351 3388.351
1700 3.14469e-07 -2213.3007 -2213.3007 -3388.339 3388.339
1710 1.4945056e-06 -2213.3015 -2213.3015 -3388.2766 3388.2766
1720 5.4023854e-06 -2213.3038 -2213.3038 -3388.0375 3388.0375
1730 2.0177025e-05 -2213.3117 -2213.3117 -3386.6174 3386.6174
1740 2.2596202e-05 -2213.3208 -2213.3208 -3384.5959 3384.5959
1750 2.1579574e-05 -2213.3311 -2213.3311 -3382.7545 3382.7545
1760 2.4416637e-06 -2213.3353 -2213.3353 -3383.944 3383.944
1770 5.0993634e-07 -2213.3359 -2213.3359 -3383.2452 3383.2452
1780 1.2743725e-06 -2213.3366 -2213.3366 -3383.5472 3383.5472
1790 8.1089085e-08 -2213.3371 -2213.3371 -3383.5967 3383.5967
1800 2.817385e-08 -2213.3371 -2213.3371 -3383.3971 3383.3971
1810 1.5247229e-07 -2213.3372 -2213.3372 -3383.4062 3383.4062
1820 2.2278323e-07 -2213.3373 -2213.3373 -3383.3295 3383.3295
1830 3.7407688e-09 -2213.3374 -2213.3374 -3383.4006 3383.4006
1832 6.1944792e-09 -2213.3374 -2213.3374 -3383.3945 3383.3945
Loop time of 0.180798 on 1 procs for 182 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.30055148 -2213.33735555 -2213.3373562
Force two-norm initial, final = 0.56712 0.00789048
Force max component initial, final = 0.0597908 0.000615123
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 182 182
Pair time (%) = 0.1623 (89.7686)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00143409 (0.7932)
Outpt time (%) = 0.0012207 (0.675176)
Other time (%) = 0.0158434 (8.76304)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
1832 0 -2213.3374 -2213.3374 -3383.3945 3383.3945
1833 4.360467e-16 -2213.3374 -2213.3374 -3383.3945 3383.3945
Loop time of 0.002141 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3373562 -2213.3373562 -2213.3373562
Force two-norm initial, final = 0.00789048 0.00789048
Force max component initial, final = 0.000615123 0.000615123
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00186896 (87.294)
Neigh time (%) = 0 (0)
Comm time (%) = 2.02656e-05 (0.946548)
Outpt time (%) = 0 (0)
Other time (%) = 0.00025177 (11.7595)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
1650 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1660 2399.9675 -2027.7756 -2027.7756 15358.286 -15358.286
1670 2416.2601 -2028.8461 -2028.8461 14989.876 -14989.876
1680 2417.1559 -2028.9183 -2028.9183 13880.357 -13880.357
1690 2381.2028 -2026.5778 -2026.5778 13516.917 -13516.917
1700 2374.304 -2026.1293 -2026.1293 14317.592 -14317.592
Loop time of 0.123481 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.46503 Mbytes
Step Temp PotEng pe Press press
1700 2374.304 -2026.1293 -2026.1293 14317.592 -14317.592
1720 2374.304 -2213.2885 -2213.2885 12913.252 -12913.252
Loop time of 0.0414131 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.12933444 -2213.26813047 -2213.28850602
Force two-norm initial, final = 69.3636 0.461337
Force max component initial, final = 7.15659 0.0845325
Final line search alpha, max atom move = 0.0525704 0.00444391
Iterations, force evaluations = 20 34
Pair time (%) = 0.160813 (388.315)
Neigh time (%) = 0.00332761 (8.03516)
Comm time (%) = 0.000819683 (1.97929)
Outpt time (%) = 0.000333071 (0.804265)
Other time (%) = -0.123881 (-299.134)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
1700 0 -2213.3006 -2213.3006 -3388.355 3388.355
1710 2.7779202e-10 -2213.3006 -2213.3006 -3388.355 3388.355
1720 3.0458228e-09 -2213.3006 -2213.3006 -3388.3548 3388.3548
1730 1.4872089e-08 -2213.3006 -2213.3006 -3388.3542 3388.3542
1740 7.9935903e-08 -2213.3006 -2213.3006 -3388.351 3388.351
1750 3.1432659e-07 -2213.3007 -2213.3007 -3388.339 3388.339
1760 1.4917548e-06 -2213.3015 -2213.3015 -3388.2766 3388.2766
1770 5.3498097e-06 -2213.3038 -2213.3038 -3388.0384 3388.0384
1780 1.919461e-05 -2213.3115 -2213.3115 -3386.6434 3386.6434
1790 2.3599656e-05 -2213.3208 -2213.3208 -3384.6496 3384.6496
1800 2.3196535e-05 -2213.3314 -2213.3314 -3382.7678 3382.7678
1810 2.4643348e-06 -2213.3348 -2213.3348 -3383.3078 3383.3078
1820 8.1931074e-07 -2213.3353 -2213.3353 -3383.5544 3383.5544
1830 2.2850573e-06 -2213.3364 -2213.3364 -3383.2655 3383.2655
1840 1.6674163e-07 -2213.3369 -2213.3369 -3383.5464 3383.5464
1850 5.1142061e-08 -2213.337 -2213.337 -3383.4639 3383.4639
1860 3.6080382e-07 -2213.3372 -2213.3372 -3383.4022 3383.4022
1870 3.7056281e-07 -2213.3374 -2213.3374 -3383.2202 3383.2202
1880 2.0851717e-09 -2213.3374 -2213.3374 -3383.4057 3383.4057
1881 2.6884154e-09 -2213.3374 -2213.3374 -3383.3956 3383.3956
Loop time of 0.179999 on 1 procs for 181 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.30055148 -2213.3373868 -2213.33738706
Force two-norm initial, final = 0.56712 0.00354784
Force max component initial, final = 0.0597908 0.000378404
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 181 181
Pair time (%) = 0.161204 (89.5581)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00143933 (0.799633)
Outpt time (%) = 0.00120306 (0.66837)
Other time (%) = 0.0161529 (8.97385)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
1881 0 -2213.3374 -2213.3374 -3383.3956 3383.3956
1882 8.8156415e-17 -2213.3374 -2213.3374 -3383.3956 3383.3956
Loop time of 0.00213408 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738706 -2213.33738706 -2213.33738706
Force two-norm initial, final = 0.00354784 0.00354784
Force max component initial, final = 0.000378404 0.000378404
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00187516 (87.8673)
Neigh time (%) = 0 (0)
Comm time (%) = 1.5974e-05 (0.74852)
Outpt time (%) = 0 (0)
Other time (%) = 0.000242949 (11.3842)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
1700 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1710 2399.896 -2027.7764 -2027.7764 15357.653 -15357.653
1720 2416.1542 -2028.85 -2028.85 14988.598 -14988.598
1730 2417.0105 -2028.925 -2028.925 13878.685 -13878.685
1740 2381.0051 -2026.5875 -2026.5875 13514.949 -13514.949
1750 2374.069 -2026.144 -2026.144 14315.122 -14315.122
Loop time of 0.12291 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.96094 Mbytes
Step Temp PotEng pe Press press
1750 2374.069 -2026.144 -2026.144 14315.122 -14315.122
1770 2374.069 -2213.2882 -2213.2882 12910.695 -12910.695
Loop time of 0.041626 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.14395868 -2213.26805179 -2213.28822947
Force two-norm initial, final = 69.3609 0.453321
Force max component initial, final = 7.15623 0.0773247
Final line search alpha, max atom move = 0.0539685 0.0041731
Iterations, force evaluations = 20 34
Pair time (%) = 0.160465 (385.491)
Neigh time (%) = 0.00332785 (7.99464)
Comm time (%) = 0.000820875 (1.97203)
Outpt time (%) = 0.000328779 (0.789841)
Other time (%) = -0.123316 (-296.248)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
1750 0 -2213.3006 -2213.3006 -3388.355 3388.355
1760 2.7779202e-10 -2213.3006 -2213.3006 -3388.355 3388.355
1770 3.0458229e-09 -2213.3006 -2213.3006 -3388.3548 3388.3548
1780 1.4872092e-08 -2213.3006 -2213.3006 -3388.3542 3388.3542
1790 7.9935973e-08 -2213.3006 -2213.3006 -3388.351 3388.351
1800 3.1432795e-07 -2213.3007 -2213.3007 -3388.339 3388.339
1810 1.491777e-06 -2213.3015 -2213.3015 -3388.2766 3388.2766
1820 5.3499076e-06 -2213.3038 -2213.3038 -3388.0384 3388.0384
1830 1.9161704e-05 -2213.3115 -2213.3115 -3386.6439 3386.6439
1840 2.3583288e-05 -2213.3208 -2213.3208 -3384.6523 3384.6523
1850 2.3273759e-05 -2213.3314 -2213.3314 -3382.7659 3382.7659
1860 1.8049904e-06 -2213.3356 -2213.3356 -3382.8249 3382.8249
1870 4.7725775e-07 -2213.3367 -2213.3367 -3383.4148 3383.4148
1880 7.5354839e-07 -2213.3371 -2213.3371 -3383.2496 3383.2496
1890 2.7061835e-08 -2213.3373 -2213.3373 -3383.5822 3383.5822
1900 7.424164e-09 -2213.3374 -2213.3374 -3383.3644 3383.3644
1910 3.6991309e-08 -2213.3374 -2213.3374 -3383.3746 3383.3746
1920 1.9974737e-09 -2213.3374 -2213.3374 -3383.4325 3383.4325
1922 3.5271325e-09 -2213.3374 -2213.3374 -3383.3996 3383.3996
Loop time of 0.176229 on 1 procs for 172 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.30055148 -2213.33737979 -2213.33738013
Force two-norm initial, final = 0.56712 0.00441086
Force max component initial, final = 0.0597908 0.000399661
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 172 172
Pair time (%) = 0.154103 (87.4448)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00139165 (0.789682)
Outpt time (%) = 0.00115895 (0.65764)
Other time (%) = 0.0195754 (11.1079)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
1922 0 -2213.3374 -2213.3374 -3383.3996 3383.3996
1923 1.3626153e-16 -2213.3374 -2213.3374 -3383.3996 3383.3996
Loop time of 0.00220299 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738013 -2213.33738013 -2213.33738013
Force two-norm initial, final = 0.00441086 0.00441086
Force max component initial, final = 0.000399661 0.000399661
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00189519 (86.0281)
Neigh time (%) = 0 (0)
Comm time (%) = 1.71661e-05 (0.779221)
Outpt time (%) = 0 (0)
Other time (%) = 0.000290632 (13.1926)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
1750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1760 2399.7949 -2027.7775 -2027.7775 15356.763 -15356.763
1770 2415.9957 -2028.8554 -2028.8554 14986.723 -14986.723
1780 2416.786 -2028.935 -2028.935 13876.121 -13876.121
1790 2380.6969 -2026.6024 -2026.6024 13511.832 -13511.832
1800 2373.6947 -2026.1665 -2026.1665 14311.164 -14311.164
Loop time of 0.12385 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.45685 Mbytes
Step Temp PotEng pe Press press
1800 2373.6947 -2026.1665 -2026.1665 14311.164 -14311.164
1820 2373.6947 -2213.2882 -2213.2882 12907.171 -12907.171
Loop time of 0.0416481 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.16652951 -2213.26825358 -2213.28819682
Force two-norm initial, final = 69.3565 0.451708
Force max component initial, final = 7.15566 0.0699404
Final line search alpha, max atom move = 0.0559213 0.00391116
Iterations, force evaluations = 20 34
Pair time (%) = 0.161416 (387.571)
Neigh time (%) = 0.00333071 (7.99725)
Comm time (%) = 0.000823259 (1.9767)
Outpt time (%) = 0.000341415 (0.819761)
Other time (%) = -0.124264 (-298.365)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 6.26612 Mbytes
Step Temp PotEng pe Press press
1800 0 -2213.3006 -2213.3006 -3388.355 3388.355
1810 2.7779202e-10 -2213.3006 -2213.3006 -3388.355 3388.355
1820 3.0458232e-09 -2213.3006 -2213.3006 -3388.3548 3388.3548
1830 1.4872103e-08 -2213.3006 -2213.3006 -3388.3542 3388.3542
1840 7.9936251e-08 -2213.3006 -2213.3006 -3388.351 3388.351
1850 3.1433349e-07 -2213.3007 -2213.3007 -3388.339 3388.339
1860 1.4918798e-06 -2213.3015 -2213.3015 -3388.2766 3388.2766
1870 5.3515352e-06 -2213.3038 -2213.3038 -3388.0384 3388.0384
1880 1.9157705e-05 -2213.3115 -2213.3115 -3386.6436 3386.6436
1890 2.3551938e-05 -2213.3208 -2213.3208 -3384.6534 3384.6534
1900 2.3301436e-05 -2213.3314 -2213.3314 -3382.7626 3382.7626
1910 2.4747535e-06 -2213.3348 -2213.3348 -3383.3011 3383.3011
1920 8.225062e-07 -2213.3353 -2213.3353 -3383.5537 3383.5537
1930 2.283503e-06 -2213.3364 -2213.3364 -3383.263 3383.263
1940 1.6849902e-07 -2213.3369 -2213.3369 -3383.5465 3383.5465
1950 5.1228876e-08 -2213.337 -2213.337 -3383.4635 3383.4635
1960 3.593176e-07 -2213.3372 -2213.3372 -3383.4021 3383.4021
1970 3.650815e-07 -2213.3374 -2213.3374 -3383.2153 3383.2153
1980 2.0546335e-09 -2213.3374 -2213.3374 -3383.4077 3383.4077
1981 2.6569368e-09 -2213.3374 -2213.3374 -3383.3963 3383.3963
Loop time of 0.18622 on 1 procs for 181 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.30055148 -2213.33738671 -2213.33738698
Force two-norm initial, final = 0.56712 0.00356388
Force max component initial, final = 0.0597908 0.000367145
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 181 181
Pair time (%) = 0.16214 (87.0689)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00146723 (0.787901)
Outpt time (%) = 0.00122023 (0.655261)
Other time (%) = 0.0213928 (11.4879)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 6.26612 Mbytes
Step Temp PotEng pe Press press
1981 0 -2213.3374 -2213.3374 -3383.3963 3383.3963
1982 8.8955349e-17 -2213.3374 -2213.3374 -3383.3963 3383.3963
Loop time of 0.0021379 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738698 -2213.33738698 -2213.33738698
Force two-norm initial, final = 0.00356388 0.00356388
Force max component initial, final = 0.000367145 0.000367145
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00187325 (87.6213)
Neigh time (%) = 0 (0)
Comm time (%) = 1.5974e-05 (0.747184)
Outpt time (%) = 0 (0)
Other time (%) = 0.000248671 (11.6315)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 6.26612 Mbytes
Step Temp PotEng pe Press press
1800 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1810 2399.6196 -2027.7794 -2027.7794 15355.224 -15355.224
1820 2415.7099 -2028.865 -2028.865 14983.386 -14983.386
1830 2416.3718 -2028.953 -2028.953 13871.412 -13871.412
1840 2380.1274 -2026.6298 -2026.6298 13506.012 -13506.012
1850 2373.0006 -2026.208 -2026.208 14303.784 -14303.784
Loop time of 0.123418 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.95276 Mbytes
Step Temp PotEng pe Press press
1850 2373.0006 -2026.208 -2026.208 14303.784 -14303.784
1870 2373.0006 -2213.2899 -2213.2899 12901.991 -12901.991
Loop time of 0.0414431 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.20796033 -2213.26990117 -2213.28985688
Force two-norm initial, final = 69.3484 0.466853
Force max component initial, final = 7.15462 0.0685554
Final line search alpha, max atom move = 0.0596778 0.00409124
Iterations, force evaluations = 20 34
Pair time (%) = 0.160806 (388.016)
Neigh time (%) = 0.00332999 (8.03509)
Comm time (%) = 0.000821829 (1.98303)
Outpt time (%) = 0.000332117 (0.801381)
Other time (%) = -0.123847 (-298.835)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 6.76203 Mbytes
Step Temp PotEng pe Press press
1850 0 -2213.3006 -2213.3006 -3388.355 3388.355
1860 2.7779203e-10 -2213.3006 -2213.3006 -3388.355 3388.355
1870 3.0458244e-09 -2213.3006 -2213.3006 -3388.3548 3388.3548
1880 1.4872144e-08 -2213.3006 -2213.3006 -3388.3542 3388.3542
1890 7.9937262e-08 -2213.3006 -2213.3006 -3388.351 3388.351
1900 3.1435381e-07 -2213.3007 -2213.3007 -3388.339 3388.339
1910 1.4922696e-06 -2213.3015 -2213.3015 -3388.2766 3388.2766
1920 5.3587761e-06 -2213.3038 -2213.3038 -3388.0383 3388.0383
1930 1.9275915e-05 -2213.3116 -2213.3116 -3386.6403 3386.6403
1940 2.3467365e-05 -2213.3208 -2213.3208 -3384.6476 3384.6476
1950 2.3125469e-05 -2213.3313 -2213.3313 -3382.7558 3382.7558
1960 2.488443e-06 -2213.3348 -2213.3348 -3383.322 3383.322
1970 8.317764e-07 -2213.3353 -2213.3353 -3383.5536 3383.5536
1980 2.2829578e-06 -2213.3364 -2213.3364 -3383.2734 3383.2734
1990 1.7021549e-07 -2213.3369 -2213.3369 -3383.5449 3383.5449
2000 5.2200061e-08 -2213.337 -2213.337 -3383.4643 3383.4643
2010 3.6301312e-07 -2213.3372 -2213.3372 -3383.4072 3383.4072
2020 3.619141e-07 -2213.3374 -2213.3374 -3383.2036 3383.2036
2030 2.1468783e-09 -2213.3374 -2213.3374 -3383.4147 3383.4147
2031 2.7717767e-09 -2213.3374 -2213.3374 -3383.3987 3383.3987
Loop time of 0.180184 on 1 procs for 181 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.30055148 -2213.33738646 -2213.33738672
Force two-norm initial, final = 0.56712 0.00360642
Force max component initial, final = 0.0597908 0.000339429
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 181 181
Pair time (%) = 0.161444 (89.5994)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00145483 (0.807414)
Outpt time (%) = 0.00124145 (0.688988)
Other time (%) = 0.0160439 (8.90418)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 6.76203 Mbytes
Step Temp PotEng pe Press press
2031 0 -2213.3374 -2213.3374 -3383.3987 3383.3987
2032 9.1091801e-17 -2213.3374 -2213.3374 -3383.3987 3383.3987
Loop time of 0.00213695 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738672 -2213.33738672 -2213.33738672
Force two-norm initial, final = 0.00360642 0.00360642
Force max component initial, final = 0.000339429 0.000339429
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00187302 (87.6492)
Neigh time (%) = 0 (0)
Comm time (%) = 1.69277e-05 (0.792145)
Outpt time (%) = 0 (0)
Other time (%) = 0.000247002 (11.5586)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 6.76203 Mbytes
Step Temp PotEng pe Press press
1850 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1860 2399.2841 -2027.783 -2027.783 15352.286 -15352.286
1870 2415.1538 -2028.8832 -2028.8832 14976.929 -14976.929
1880 2415.5645 -2028.9879 -2028.9879 13862.227 -13862.227
1890 2379.0342 -2026.6829 -2026.6829 13494.765 -13494.765
1900 2371.6944 -2026.2876 -2026.2876 14289.867 -14289.867
Loop time of 0.123024 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 7.44867 Mbytes
Step Temp PotEng pe Press press
1900 2371.6944 -2026.2876 -2026.2876 14289.867 -14289.867
1920 2371.6944 -2213.2887 -2213.2887 12894.143 -12894.143
Loop time of 0.0413711 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.28756362 -2213.27090949 -2213.28870784
Force two-norm initial, final = 69.3331 0.455311
Force max component initial, final = 7.15262 0.0524376
Final line search alpha, max atom move = 0.0625 0.00327735
Iterations, force evaluations = 20 34
Pair time (%) = 0.160336 (387.555)
Neigh time (%) = 0.00333691 (8.06579)
Comm time (%) = 0.000819206 (1.98014)
Outpt time (%) = 0.00033474 (0.809115)
Other time (%) = -0.123456 (-298.41)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 7.25794 Mbytes
Step Temp PotEng pe Press press
1900 0 -2213.3006 -2213.3006 -3388.355 3388.355
1910 2.7779203e-10 -2213.3006 -2213.3006 -3388.355 3388.355
1920 3.0458249e-09 -2213.3006 -2213.3006 -3388.3548 3388.3548
1930 1.4872165e-08 -2213.3006 -2213.3006 -3388.3542 3388.3542
1940 7.9937773e-08 -2213.3006 -2213.3006 -3388.351 3388.351
1950 3.143639e-07 -2213.3007 -2213.3007 -3388.339 3388.339
1960 1.4924492e-06 -2213.3015 -2213.3015 -3388.2766 3388.2766
1970 5.3609502e-06 -2213.3038 -2213.3038 -3388.0382 3388.0382
1980 1.9180419e-05 -2213.3116 -2213.3116 -3386.6413 3386.6413
1990 2.3312055e-05 -2213.3208 -2213.3208 -3384.6547 3384.6547
2000 2.3533682e-05 -2213.3314 -2213.3314 -3382.7545 3382.7545
2010 2.4984304e-06 -2213.3348 -2213.3348 -3383.3033 3383.3033
2020 8.3068681e-07 -2213.3353 -2213.3353 -3383.5524 3383.5524
2030 2.2896648e-06 -2213.3364 -2213.3364 -3383.2637 3383.2637
2040 9.1599628e-08 -2213.3369 -2213.3369 -3383.4772 3383.4772
2050 3.4488024e-07 -2213.3371 -2213.3371 -3383.405 3383.405
2060 4.4869059e-08 -2213.3372 -2213.3372 -3383.3542 3383.3542
2070 2.3238329e-08 -2213.3372 -2213.3372 -3383.4185 3383.4185
2080 1.2111773e-07 -2213.3373 -2213.3373 -3383.3845 3383.3845
2087 8.141776e-09 -2213.3373 -2213.3373 -3383.3989 3383.3989
Loop time of 0.185695 on 1 procs for 187 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.30055148 -2213.33734159 -2213.33734264
Force two-norm initial, final = 0.56712 0.00759636
Force max component initial, final = 0.0597908 0.000528573
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 187 187
Pair time (%) = 0.166348 (89.5816)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00148821 (0.801427)
Outpt time (%) = 0.00119901 (0.645686)
Other time (%) = 0.0166593 (8.97131)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 7.25794 Mbytes
Step Temp PotEng pe Press press
2087 0 -2213.3373 -2213.3373 -3383.3989 3383.3989
2088 4.0414471e-16 -2213.3373 -2213.3373 -3383.3989 3383.3989
Loop time of 0.00213695 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33734264 -2213.33734264 -2213.33734264
Force two-norm initial, final = 0.00759636 0.00759636
Force max component initial, final = 0.000528573 0.000528573
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00187182 (87.5934)
Neigh time (%) = 0 (0)
Comm time (%) = 1.50204e-05 (0.70289)
Outpt time (%) = 0 (0)
Other time (%) = 0.000250101 (11.7037)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 7.25794 Mbytes
Step Temp PotEng pe Press press
1650 2397.4322 -2028.7201 -2028.7201 15469.927 -15469.927
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1650 2397.4322 -2028.7201 -2028.7201 15469.927 -15469.927
1660 2435.8345 -2031.3311 -2031.3311 15120.062 -15120.062
1670 2508.6175 -2036.3029 -2036.3029 16754.028 -16754.028
1680 2346.8048 -2025.8983 -2025.8983 19003.9 -19003.9
1690 2343.0934 -2025.9262 -2025.9262 16260.415 -16260.415
1700 2424.1493 -2031.5111 -2031.5111 14013.702 -14013.702
Loop time of 0.123198 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.96912 Mbytes
Step Temp PotEng pe Press press
1700 2424.1493 -2031.5111 -2031.5111 14013.702 -14013.702
1723 2424.1493 -2213.3083 -2213.3083 13265.188 -13265.188
Loop time of 0.0558059 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2031.51107618 -2213.29433404 -2213.3082919
Force two-norm initial, final = 68.5738 0.426782
Force max component initial, final = 6.05572 0.0429426
Final line search alpha, max atom move = 0.0625 0.00268391
Iterations, force evaluations = 23 50
Pair time (%) = 0.175322 (314.164)
Neigh time (%) = 0.00267696 (4.79692)
Comm time (%) = 0.000930786 (1.6679)
Outpt time (%) = 0.000341654 (0.612218)
Other time (%) = -0.123466 (-221.241)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
1700 0 -2213.2904 -2213.2904 -3383.9979 3383.9979
1710 3.2517147e-10 -2213.2904 -2213.2904 -3383.9979 3383.9979
1720 3.5652101e-09 -2213.2904 -2213.2904 -3383.9984 3383.9984
1730 1.7405654e-08 -2213.2904 -2213.2904 -3384.0002 3384.0002
1740 9.3486254e-08 -2213.2904 -2213.2904 -3384.0102 3384.0102
1750 3.665173e-07 -2213.2906 -2213.2906 -3384.0463 3384.0463
1760 1.7157608e-06 -2213.2914 -2213.2914 -3384.2238 3384.2238
1770 5.8103616e-06 -2213.2939 -2213.2939 -3384.7653 3384.7653
1780 1.5604001e-05 -2213.3005 -2213.3005 -3386.0117 3386.0117
1790 2.4845521e-05 -2213.3101 -2213.3101 -3384.9916 3384.9916
1800 4.5050615e-05 -2213.3301 -2213.3301 -3384.0371 3384.0371
1810 2.3572655e-06 -2213.3354 -2213.3354 -3383.5101 3383.5101
1820 4.3724118e-07 -2213.3356 -2213.3356 -3383.7318 3383.7318
1830 1.251696e-06 -2213.3362 -2213.3362 -3383.4918 3383.4918
1840 6.4861587e-08 -2213.3371 -2213.3371 -3383.1778 3383.1778
1850 3.5959317e-08 -2213.3372 -2213.3372 -3383.5031 3383.5031
1860 1.5772592e-07 -2213.3372 -2213.3372 -3383.4224 3383.4224
1870 6.0679987e-09 -2213.3373 -2213.3373 -3383.2167 3383.2167
1880 2.5748411e-09 -2213.3374 -2213.3374 -3383.4086 3383.4086
1882 4.2770147e-09 -2213.3374 -2213.3374 -3383.4018 3383.4018
Loop time of 0.178704 on 1 procs for 182 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.29035342 -2213.33735638 -2213.33735678
Force two-norm initial, final = 0.613581 0.00635025
Force max component initial, final = 0.0647895 0.000455221
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 182 182
Pair time (%) = 0.161998 (90.6513)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00144815 (0.810365)
Outpt time (%) = 0.00121522 (0.680018)
Other time (%) = 0.0140431 (7.8583)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
1882 0 -2213.3374 -2213.3374 -3383.4018 3383.4018
1883 2.8242783e-16 -2213.3374 -2213.3374 -3383.4018 3383.4018
Loop time of 0.00212908 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33735678 -2213.33735678 -2213.33735678
Force two-norm initial, final = 0.00635025 0.00635025
Force max component initial, final = 0.000455221 0.000455221
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.0018611 (87.4132)
Neigh time (%) = 0 (0)
Comm time (%) = 1.81198e-05 (0.851064)
Outpt time (%) = 0 (0)
Other time (%) = 0.000249863 (11.7357)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
1700 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1710 2396.2597 -2027.8157 -2027.8157 15325.732 -15325.732
1720 2410.2819 -2029.0474 -2029.0474 14919.825 -14919.825
1730 2408.7056 -2029.2942 -2029.2942 13783.554 -13783.554
1740 2370.0562 -2027.1357 -2027.1357 13402.701 -13402.701
1750 2361.4214 -2026.9494 -2026.9494 14181.103 -14181.103
Loop time of 0.123186 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.46503 Mbytes
Step Temp PotEng pe Press press
1750 2361.4214 -2026.9494 -2026.9494 14181.103 -14181.103
1774 2361.4214 -2213.3267 -2213.3267 12833.718 -12833.718
Loop time of 0.0581269 on 1 procs for 24 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.94940438 -2213.32004972 -2213.32670816
Force two-norm initial, final = 69.2087 0.250461
Force max component initial, final = 7.13638 0.0268979
Final line search alpha, max atom move = 0.0625 0.00168112
Iterations, force evaluations = 24 52
Pair time (%) = 0.176839 (304.229)
Neigh time (%) = 0.00334334 (5.7518)
Comm time (%) = 0.000979662 (1.68538)
Outpt time (%) = 0.000332117 (0.571365)
Other time (%) = -0.123367 (-212.238)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
1750 0 -2213.2904 -2213.2904 -3383.9979 3383.9979
1760 3.2517161e-10 -2213.2904 -2213.2904 -3383.9979 3383.9979
1770 3.5652315e-09 -2213.2904 -2213.2904 -3383.9984 3383.9984
1780 1.7406421e-08 -2213.2904 -2213.2904 -3384.0002 3384.0002
1790 9.3505179e-08 -2213.2904 -2213.2904 -3384.0102 3384.0102
1800 3.6689135e-07 -2213.2906 -2213.2906 -3384.0463 3384.0463
1810 1.7224115e-06 -2213.2914 -2213.2914 -3384.224 3384.224
1820 5.9021333e-06 -2213.2939 -2213.2939 -3384.7683 3384.7683
1830 1.6375967e-05 -2213.3006 -2213.3006 -3386.0171 3386.0171
1840 3.2257874e-05 -2213.3112 -2213.3112 -3384.8397 3384.8397
1850 6.400225e-07 -2213.3234 -2213.3234 -3384.9071 3384.9071
1860 6.3977604e-06 -2213.3265 -2213.3265 -3384.1487 3384.1487
1870 3.1764476e-07 -2213.333 -2213.333 -3383.596 3383.596
1880 7.7525194e-09 -2213.3344 -2213.3344 -3383.4017 3383.4017
1890 9.8796371e-07 -2213.3349 -2213.3349 -3383.7973 3383.7973
1900 4.8705363e-09 -2213.3362 -2213.3362 -3383.6269 3383.6269
1910 4.5653676e-07 -2213.3365 -2213.3365 -3383.4338 3383.4338
1920 1.7000325e-08 -2213.3369 -2213.3369 -3383.3627 3383.3627
1930 9.1757955e-09 -2213.337 -2213.337 -3383.4959 3383.4959
1940 1.186007e-07 -2213.337 -2213.337 -3383.3896 3383.3896
1950 3.7910206e-07 -2213.3373 -2213.3373 -3383.3114 3383.3114
Loop time of 0.199142 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2213.29035342 -2213.33724022 -2213.33727318
Force two-norm initial, final = 0.613581 0.0199483
Force max component initial, final = 0.0647895 0.00134318
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.178308 (89.5383)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00162721 (0.817109)
Outpt time (%) = 0.00136232 (0.684097)
Other time (%) = 0.0178442 (8.96054)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
1950 0 -2213.3373 -2213.3373 -3383.3114 3383.3114
1960 3.4370054e-13 -2213.3373 -2213.3373 -3383.3114 3383.3114
1970 3.7683779e-12 -2213.3373 -2213.3373 -3383.3115 3383.3115
1980 1.8398331e-11 -2213.3373 -2213.3373 -3383.3115 3383.3115
1990 9.8831145e-11 -2213.3373 -2213.3373 -3383.3119 3383.3119
2000 3.8787623e-10 -2213.3373 -2213.3373 -3383.3133 3383.3133
2010 1.8220819e-09 -2213.3373 -2213.3373 -3383.3205 3383.3205
2020 6.4062497e-09 -2213.3373 -2213.3373 -3383.3444 3383.3444
2030 2.6296367e-08 -2213.3373 -2213.3373 -3383.4267 3383.4267
2040 3.8365776e-08 -2213.3373 -2213.3373 -3383.404 3383.404
2050 7.8702957e-08 -2213.3374 -2213.3374 -3383.4566 3383.4566
2060 1.4920409e-07 -2213.3374 -2213.3374 -3383.4139 3383.4139
2070 0.00038666788 -2213.0623 -2213.0623 -3365.4972 3365.4972
2080 0.00014209649 -2213.3368 -2213.3368 -3382.0901 3382.0901
2090 5.2063245e-06 -2213.3371 -2213.3371 -3383.9057 3383.9057
2100 2.8638877e-06 -2213.3373 -2213.3373 -3383.0253 3383.0253
2110 8.208872e-06 -2213.3363 -2213.3363 -3381.7337 3381.7337
2120 5.2418081e-05 -2213.3373 -2213.3373 -3383.4472 3383.4472
2130 7.1060941e-06 -2213.3362 -2213.3362 -3382.6248 3382.6248
2140 2.1188082e-07 -2213.3332 -2213.3332 -3384.0886 3384.0886
2150 5.3821548e-05 -2213.3177 -2213.3177 -3382.7256 3382.7256
Loop time of 0.200033 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2213.33727318 -2213.30273022 -2213.31773344
Force two-norm initial, final = 0.0199483 1.19099
Force max component initial, final = 0.00134318 0.0778842
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.176187 (88.0789)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00160408 (0.801907)
Outpt time (%) = 0.00136685 (0.683313)
Other time (%) = 0.0208752 (10.4359)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
1750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1760 2394.545 -2027.8345 -2027.8345 15310.629 -15310.629
1770 2407.6209 -2029.1399 -2029.1399 14888.243 -14888.243
1780 2405.0756 -2029.4619 -2029.4619 13741.587 -13741.587
1790 2365.4394 -2027.3765 -2027.3765 13355.712 -13355.712
1800 2356.3395 -2027.2943 -2027.2943 14127.801 -14127.801
Loop time of 0.123133 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.96094 Mbytes
Step Temp PotEng pe Press press
1800 2356.3395 -2027.2943 -2027.2943 14127.801 -14127.801
1820 2356.3395 -2213.2525 -2213.2525 12790.524 -12790.524
Loop time of 0.0413759 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.2942752 -2213.23795516 -2213.25247142
Force two-norm initial, final = 69.1455 0.721695
Force max component initial, final = 7.12807 0.09625
Final line search alpha, max atom move = 0.0390216 0.00375583
Iterations, force evaluations = 20 34
Pair time (%) = 0.33477 (809.096)
Neigh time (%) = 0.00333619 (8.06313)
Comm time (%) = 0.00240302 (5.80778)
Outpt time (%) = 0.00169802 (4.10388)
Other time (%) = -0.300832 (-727.071)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
1800 0 -2213.2904 -2213.2904 -3383.9979 3383.9979
1810 3.251716e-10 -2213.2904 -2213.2904 -3383.9979 3383.9979
1820 3.5652298e-09 -2213.2904 -2213.2904 -3383.9984 3383.9984
1830 1.7406358e-08 -2213.2904 -2213.2904 -3384.0002 3384.0002
1840 9.3503608e-08 -2213.2904 -2213.2904 -3384.0102 3384.0102
1850 3.6685995e-07 -2213.2906 -2213.2906 -3384.0463 3384.0463
1860 1.7218224e-06 -2213.2914 -2213.2914 -3384.224 3384.224
1870 5.892173e-06 -2213.2939 -2213.2939 -3384.768 3384.768
1880 1.6273274e-05 -2213.3006 -2213.3006 -3386.0164 3386.0164
1890 3.2087726e-05 -2213.3111 -2213.3111 -3384.8443 3384.8443
1900 6.3561647e-07 -2213.3233 -2213.3233 -3384.906 3384.906
1910 6.3435187e-06 -2213.3265 -2213.3265 -3384.1537 3384.1537
1920 1.4171208e-05 -2213.3354 -2213.3354 -3383.8266 3383.8266
1930 2.5328589e-07 -2213.3364 -2213.3364 -3383.1576 3383.1576
1940 7.9483175e-07 -2213.3367 -2213.3367 -3383.5016 3383.5016
1950 1.4249428e-07 -2213.3368 -2213.3368 -3383.6871 3383.6871
1960 5.9748784e-08 -2213.337 -2213.337 -3383.3183 3383.3183
1970 1.566069e-08 -2213.3371 -2213.3371 -3383.5115 3383.5115
1980 1.2878719e-07 -2213.3371 -2213.3371 -3383.4131 3383.4131
1990 3.10328e-07 -2213.3373 -2213.3373 -3383.3534 3383.3534
2000 8.4347373e-10 -2213.3373 -2213.3373 -3383.3598 3383.3598
Loop time of 0.200839 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2213.29035342 -2213.33733494 -2213.33733517
Force two-norm initial, final = 0.613581 0.0106001
Force max component initial, final = 0.0647895 0.000717802
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.17682 (88.0406)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00160694 (0.800114)
Outpt time (%) = 0.00135517 (0.674755)
Other time (%) = 0.0210571 (10.4846)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2000 0 -2213.3373 -2213.3373 -3383.3598 3383.3598
2010 9.7048447e-14 -2213.3373 -2213.3373 -3383.3598 3383.3598
2020 1.0640747e-12 -2213.3373 -2213.3373 -3383.3598 3383.3598
2030 5.1956133e-12 -2213.3373 -2213.3373 -3383.3599 3383.3599
2040 2.792411e-11 -2213.3373 -2213.3373 -3383.36 3383.36
2050 1.0979705e-10 -2213.3373 -2213.3373 -3383.3606 3383.3606
2060 5.2072328e-10 -2213.3373 -2213.3373 -3383.3635 3383.3635
2070 1.878675e-09 -2213.3373 -2213.3373 -3383.3729 3383.3729
2080 7.2344515e-09 -2213.3373 -2213.3373 -3383.404 3383.404
2090 1.9839688e-08 -2213.3373 -2213.3373 -3383.395 3383.395
2100 5.2386242e-08 -2213.3374 -2213.3374 -3383.3989 3383.3989
2110 2.0437385e-08 -2213.3374 -2213.3374 -3383.2668 3383.2668
2120 6.0415844e-05 -2213.3165 -2213.3165 -3388.533 3388.533
2130 4.8808171e-05 -2213.262 -2213.262 -3381.7668 3381.7668
2140 8.7046161e-05 -2213.2879 -2213.2879 -3362.332 3362.332
2150 9.0701128e-05 -2213.3202 -2213.3202 -3389.6607 3389.6607
2160 3.6844504e-05 -2213.3252 -2213.3252 -3374.0117 3374.0117
2170 1.4557644e-05 -2213.3314 -2213.3314 -3385.8023 3385.8023
2180 1.0377537e-05 -2213.3348 -2213.3348 -3386.4187 3386.4187
2190 1.1765519e-05 -2213.3369 -2213.3369 -3384.6374 3384.6374
2200 2.5449853e-06 -2213.3372 -2213.3372 -3382.5904 3382.5904
Loop time of 0.241411 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2213.33733517 -2213.33725519 -2213.33722989
Force two-norm initial, final = 0.0106001 0.10466
Force max component initial, final = 0.000717802 0.00853205
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.176206 (72.9901)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00159073 (0.65893)
Outpt time (%) = 0.00134277 (0.556219)
Other time (%) = 0.0622714 (25.7948)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
1700 2424.1493 -2031.5111 -2031.5111 14013.702 -14013.702
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1700 2424.1493 -2031.5111 -2031.5111 14013.702 -14013.702
1710 2354.1892 -2027.4499 -2027.4499 14689.442 -14689.442
1720 2279.7128 -2023.0251 -2023.0251 15232.481 -15232.481
1730 2403.5423 -2031.6367 -2031.6367 13744.663 -13744.663
1740 2359.5591 -2029.1658 -2029.1658 14129.522 -14129.522
1750 2350.5521 -2028.9931 -2028.9931 14797.314 -14797.314
Loop time of 0.124267 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.96912 Mbytes
Step Temp PotEng pe Press press
1750 2350.5521 -2028.9931 -2028.9931 14797.314 -14797.314
1771 2350.5521 -2213.2325 -2213.2325 12759.873 -12759.873
Loop time of 0.048322 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2028.9930986 -2213.21388085 -2213.23252773
Force two-norm initial, final = 70.2013 0.565454
Force max component initial, final = 6.77926 0.0740597
Final line search alpha, max atom move = 0.0625 0.00462873
Iterations, force evaluations = 21 40
Pair time (%) = 0.342616 (709.028)
Neigh time (%) = 0.00338006 (6.99487)
Comm time (%) = 0.00246549 (5.10221)
Outpt time (%) = 0.00169897 (3.51594)
Other time (%) = -0.301839 (-624.641)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
1750 0 -2213.3083 -2213.3083 -3384.0321 3384.0321
1760 1.5731876e-10 -2213.3083 -2213.3083 -3384.0321 3384.0321
1770 1.7248536e-09 -2213.3083 -2213.3083 -3384.0323 3384.0323
1780 8.4206562e-09 -2213.3083 -2213.3083 -3384.033 3384.033
1790 4.5223904e-08 -2213.3083 -2213.3083 -3384.0373 3384.0373
1800 1.7719537e-07 -2213.3084 -2213.3084 -3384.0529 3384.0529
1810 8.283324e-07 -2213.3088 -2213.3088 -3384.1288 3384.1288
1820 2.7846255e-06 -2213.31 -2213.31 -3384.3528 3384.3528
1830 8.309417e-06 -2213.3138 -2213.3138 -3384.7854 3384.7854
1840 1.7870829e-05 -2213.3208 -2213.3208 -3383.9335 3383.9335
1850 2.6314384e-05 -2213.3324 -2213.3324 -3383.1721 3383.1721
1860 3.4557638e-06 -2213.3365 -2213.3365 -3383.0345 3383.0345
1870 5.6220885e-07 -2213.3371 -2213.3371 -3383.7893 3383.7893
1880 5.2296499e-07 -2213.3373 -2213.3373 -3383.5944 3383.5944
1890 1.9998563e-07 -2213.3374 -2213.3374 -3383.3819 3383.3819
1900 1.0777477e-08 -2213.3374 -2213.3374 -3383.4087 3383.4087
1910 9.3065004e-09 -2213.3374 -2213.3374 -3383.4178 3383.4178
1913 3.192813e-08 -2213.3374 -2213.3374 -3383.4107 3383.4107
Loop time of 0.163831 on 1 procs for 163 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3082919 -2213.33738401 -2213.33738514
Force two-norm initial, final = 0.426782 0.00685144
Force max component initial, final = 0.0429426 0.000504648
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 163 163
Pair time (%) = 0.147544 (90.0585)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00130367 (0.795742)
Outpt time (%) = 0.00107789 (0.657928)
Other time (%) = 0.0139058 (8.48787)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
1913 0 -2213.3374 -2213.3374 -3383.4107 3383.4107
1920 1.657314e-14 -2213.3374 -2213.3374 -3383.4107 3383.4107
1930 2.2884964e-13 -2213.3374 -2213.3374 -3383.4107 3383.4107
1940 1.3684473e-12 -2213.3374 -2213.3374 -3383.4107 3383.4107
1950 6.9038409e-12 -2213.3374 -2213.3374 -3383.4106 3383.4106
1960 3.0118189e-11 -2213.3374 -2213.3374 -3383.4105 3383.4105
1970 1.2857133e-10 -2213.3374 -2213.3374 -3383.4102 3383.4102
1980 4.4911331e-10 -2213.3374 -2213.3374 -3383.4087 3383.4087
1990 9.4809106e-10 -2213.3374 -2213.3374 -3383.4034 3383.4034
2000 1.2040409e-09 -2213.3374 -2213.3374 -3383.3962 3383.3962
2010 2.9378144e-09 -2213.3374 -2213.3374 -3383.3938 3383.3938
2020 7.4052224e-11 -2213.3374 -2213.3374 -3383.3875 3383.3875
2030 1.422765e-09 -2213.3374 -2213.3374 -3383.3912 3383.3912
2040 4.252429e-12 -2213.3374 -2213.3374 -3383.3924 3383.3924
2050 2.9433993e-11 -2213.3374 -2213.3374 -3383.3957 3383.3957
2060 2.1391873e-10 -2213.3374 -2213.3374 -3383.3949 3383.3949
2070 9.36048e-15 -2213.3374 -2213.3374 -3383.3947 3383.3947
2080 4.016617e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946
2090 1.7232337e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946
2100 4.6594728e-13 -2213.3374 -2213.3374 -3383.3947 3383.3947
2110 8.1289408e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946
2113 5.8304723e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946
Loop time of 0.200194 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2213.33738514 -2213.3373891 -2213.3373891
Force two-norm initial, final = 0.00685144 6.97931e-05
Force max component initial, final = 0.000504648 3.36053e-06
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.179684 (89.7548)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00160027 (0.799358)
Outpt time (%) = 0.00141621 (0.707417)
Other time (%) = 0.0174937 (8.73839)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
1750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1760 2394.2114 -2027.8384 -2027.8384 15307.655 -15307.655
1770 2407.1649 -2029.1576 -2029.1576 14882.581 -14882.581
1780 2404.5055 -2029.4911 -2029.4911 13734.865 -13734.865
1790 2364.7547 -2027.4151 -2027.4151 13349.021 -13349.021
1800 2355.6322 -2027.3476 -2027.3476 14120.672 -14120.672
Loop time of 0.124669 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.46503 Mbytes
Step Temp PotEng pe Press press
1800 2355.6322 -2027.3476 -2027.3476 14120.672 -14120.672
1822 2355.6322 -2213.2985 -2213.2985 12788.97 -12788.97
Loop time of 0.0497131 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.34759685 -2213.29095469 -2213.29853768
Force two-norm initial, final = 69.1364 0.307551
Force max component initial, final = 7.12685 0.0277577
Final line search alpha, max atom move = 0.0625 0.00173486
Iterations, force evaluations = 22 43
Pair time (%) = 0.347914 (699.842)
Neigh time (%) = 0.00333214 (6.70273)
Comm time (%) = 0.00247097 (4.97046)
Outpt time (%) = 0.00174737 (3.51491)
Other time (%) = -0.305751 (-615.03)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
1800 0 -2213.3083 -2213.3083 -3384.0321 3384.0321
1810 1.5731894e-10 -2213.3083 -2213.3083 -3384.0321 3384.0321
1820 1.7248816e-09 -2213.3083 -2213.3083 -3384.0323 3384.0323
1830 8.4216563e-09 -2213.3083 -2213.3083 -3384.033 3384.033
1840 4.5248634e-08 -2213.3083 -2213.3083 -3384.0373 3384.0373
1850 1.7768801e-07 -2213.3084 -2213.3084 -3384.0529 3384.0529
1860 8.3742462e-07 -2213.3088 -2213.3088 -3384.1291 3384.1291
1870 2.9303029e-06 -2213.3101 -2213.3101 -3384.3566 3384.3566
1880 9.923137e-06 -2213.314 -2213.314 -3384.783 3384.783
1890 2.1714982e-05 -2213.3216 -2213.3216 -3383.8723 3383.8723
1900 3.4232881e-07 -2213.3289 -2213.3289 -3384.7787 3384.7787
1910 3.6083821e-06 -2213.3307 -2213.3307 -3383.5495 3383.5495
1920 8.9759092e-06 -2213.3362 -2213.3362 -3382.9913 3382.9913
1930 5.577515e-07 -2213.3366 -2213.3366 -3383.3453 3383.3453
1940 1.1797706e-06 -2213.337 -2213.337 -3383.4397 3383.4397
1950 1.4364509e-07 -2213.337 -2213.337 -3383.5187 3383.5187
1960 2.2841024e-07 -2213.3371 -2213.3371 -3383.3972 3383.3972
1970 3.9107025e-08 -2213.3372 -2213.3372 -3383.4445 3383.4445
1980 1.1219757e-07 -2213.3372 -2213.3372 -3383.4043 3383.4043
1990 2.3933376e-07 -2213.3373 -2213.3373 -3383.3576 3383.3576
2000 7.3721333e-09 -2213.3374 -2213.3374 -3383.3922 3383.3922
Loop time of 0.197559 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2213.3082919 -2213.33734969 -2213.33735166
Force two-norm initial, final = 0.426782 0.026618
Force max component initial, final = 0.0429426 0.00192861
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.178008 (90.1037)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00162721 (0.823657)
Outpt time (%) = 0.00135207 (0.684389)
Other time (%) = 0.0165718 (8.38826)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2000 0 -2213.3374 -2213.3374 -3383.3922 3383.3922
2010 6.1195134e-13 -2213.3374 -2213.3374 -3383.3922 3383.3922
2020 6.709199e-12 -2213.3374 -2213.3374 -3383.3922 3383.3922
2030 3.2748158e-11 -2213.3374 -2213.3374 -3383.3922 3383.3922
2040 1.7569976e-10 -2213.3374 -2213.3374 -3383.3923 3383.3923
2050 6.8594784e-10 -2213.3374 -2213.3374 -3383.3923 3383.3923
2060 3.1446075e-09 -2213.3374 -2213.3374 -3383.3925 3383.3925
2070 9.7754584e-09 -2213.3374 -2213.3374 -3383.3932 3383.3932
2080 1.1498622e-08 -2213.3374 -2213.3374 -3383.3949 3383.3949
2089 1.3749554e-08 -2213.3374 -2213.3374 -3383.3968 3383.3968
Loop time of 0.0884271 on 1 procs for 89 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33735166 -2213.33736608 -2213.33736699
Force two-norm initial, final = 0.026618 0.00537248
Force max component initial, final = 0.00192861 0.000354416
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 89 89
Pair time (%) = 0.0799229 (90.3829)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00073576 (0.832053)
Outpt time (%) = 0.000564098 (0.637925)
Other time (%) = 0.00720429 (8.14716)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
1800 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1810 2392.4952 -2027.857 -2027.857 15292.571 -15292.571
1820 2404.4327 -2029.2505 -2029.2505 14850.442 -14850.442
1830 2400.6915 -2029.663 -2029.663 13691.04 -13691.04
1840 2359.7958 -2027.6673 -2027.6673 13298.309 -13298.309
1850 2350.0081 -2027.7144 -2027.7144 14061.381 -14061.381
Loop time of 0.124074 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.96094 Mbytes
Step Temp PotEng pe Press press
1850 2350.0081 -2027.7144 -2027.7144 14061.381 -14061.381
1871 2350.0081 -2213.2668 -2213.2668 12746.899 -12746.899
Loop time of 0.044992 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.71437738 -2213.2497154 -2213.26677965
Force two-norm initial, final = 69.0675 0.471218
Force max component initial, final = 7.11783 0.0964744
Final line search alpha, max atom move = 0.0685346 0.00661184
Iterations, force evaluations = 21 38
Pair time (%) = 0.242906 (539.887)
Neigh time (%) = 0.00334692 (7.43893)
Comm time (%) = 0.00157714 (3.50538)
Outpt time (%) = 0.000917196 (2.03858)
Other time (%) = -0.203755 (-452.869)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
1850 0 -2213.3083 -2213.3083 -3384.0321 3384.0321
1860 1.5731894e-10 -2213.3083 -2213.3083 -3384.0321 3384.0321
1870 1.7248815e-09 -2213.3083 -2213.3083 -3384.0323 3384.0323
1880 8.421654e-09 -2213.3083 -2213.3083 -3384.033 3384.033
1890 4.5248576e-08 -2213.3083 -2213.3083 -3384.0373 3384.0373
1900 1.7768684e-07 -2213.3084 -2213.3084 -3384.0529 3384.0529
1910 8.374008e-07 -2213.3088 -2213.3088 -3384.1291 3384.1291
1920 2.9297648e-06 -2213.3101 -2213.3101 -3384.3566 3384.3566
1930 9.9097222e-06 -2213.314 -2213.314 -3384.783 3384.783
1940 2.1699636e-05 -2213.3216 -2213.3216 -3383.8725 3383.8725
1950 3.4148528e-07 -2213.3289 -2213.3289 -3384.7772 3384.7772
1960 3.5878045e-06 -2213.3307 -2213.3307 -3383.55 3383.55
1970 9.0853878e-06 -2213.3362 -2213.3362 -3383.0089 3383.0089
1980 5.6116777e-07 -2213.3366 -2213.3366 -3383.3282 3383.3282
1990 1.181561e-06 -2213.337 -2213.337 -3383.444 3383.444
2000 1.4161104e-07 -2213.337 -2213.337 -3383.5219 3383.5219
2010 2.2998146e-07 -2213.3371 -2213.3371 -3383.3927 3383.3927
2020 3.896164e-08 -2213.3372 -2213.3372 -3383.4454 3383.4454
2030 1.1127389e-07 -2213.3372 -2213.3372 -3383.4035 3383.4035
2040 2.5339316e-07 -2213.3373 -2213.3373 -3383.358 3383.358
2050 2.3629977e-08 -2213.3373 -2213.3373 -3383.4156 3383.4156
Loop time of 0.195966 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2213.3082919 -2213.33734153 -2213.33734643
Force two-norm initial, final = 0.426782 0.0269619
Force max component initial, final = 0.0429426 0.0019085
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.176685 (90.1611)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00161123 (0.8222)
Outpt time (%) = 0.00135279 (0.690317)
Other time (%) = 0.0163169 (8.32639)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2050 0 -2213.3373 -2213.3373 -3383.4156 3383.4156
2060 6.2786649e-13 -2213.3373 -2213.3373 -3383.4156 3383.4156
2070 6.8836752e-12 -2213.3373 -2213.3373 -3383.4156 3383.4156
2080 3.3599393e-11 -2213.3373 -2213.3373 -3383.4156 3383.4156
2090 1.8025811e-10 -2213.3373 -2213.3373 -3383.4155 3383.4155
2100 7.035564e-10 -2213.3373 -2213.3373 -3383.4152 3383.4152
2110 3.2219669e-09 -2213.3373 -2213.3373 -3383.4137 3383.4137
2120 9.9377088e-09 -2213.3374 -2213.3374 -3383.4086 3383.4086
2130 1.1611066e-08 -2213.3374 -2213.3374 -3383.3905 3383.3905
2139 1.5732884e-08 -2213.3374 -2213.3374 -3383.3951 3383.3951
Loop time of 0.0879021 on 1 procs for 89 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33734643 -2213.33736179 -2213.33736279
Force two-norm initial, final = 0.0269619 0.00566693
Force max component initial, final = 0.0019085 0.000375482
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 89 89
Pair time (%) = 0.0794911 (90.4315)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000724792 (0.824545)
Outpt time (%) = 0.000540018 (0.614341)
Other time (%) = 0.00714612 (8.12964)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
1750 2350.5521 -2028.9931 -2028.9931 14797.314 -14797.314
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1750 2350.5521 -2028.9931 -2028.9931 14797.314 -14797.314
1760 2380.8935 -2031.6924 -2031.6924 14034.593 -14034.593
1770 2358.1561 -2030.9124 -2030.9124 15002.237 -15002.237
1780 2301.6044 -2027.8827 -2027.8827 15334.984 -15334.984
1790 2224.0965 -2023.3732 -2023.3732 14973.928 -14973.928
1800 2251.7723 -2025.6161 -2025.6161 15018.358 -15018.358
Loop time of 0.122708 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.96912 Mbytes
Step Temp PotEng pe Press press
1800 2251.7723 -2025.6161 -2025.6161 15018.358 -15018.358
1823 2251.7723 -2213.3045 -2213.3045 12067.666 -12067.666
Loop time of 0.050142 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.61605943 -2213.28816343 -2213.30454791
Force two-norm initial, final = 71.807 0.399572
Force max component initial, final = 6.40109 0.0884399
Final line search alpha, max atom move = 0.0727255 0.00643183
Iterations, force evaluations = 23 43
Pair time (%) = 0.24627 (491.144)
Neigh time (%) = 0.00328112 (6.54364)
Comm time (%) = 0.0016005 (3.19194)
Outpt time (%) = 0.000883102 (1.7612)
Other time (%) = -0.201892 (-402.641)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 3
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
1800 0 -2213.2325 -2213.2325 -3383.8766 3383.8766
1810 2.7616259e-10 -2213.2325 -2213.2325 -3383.8767 3383.8767
1820 3.0279871e-09 -2213.2325 -2213.2325 -3383.8778 3383.8778
1830 1.4785517e-08 -2213.2325 -2213.2325 -3383.8826 3383.8826
1840 7.9488715e-08 -2213.2326 -2213.2326 -3383.9088 3383.9088
1850 3.1277277e-07 -2213.2327 -2213.2327 -3384.0044 3384.0044
1860 1.4905247e-06 -2213.2334 -2213.2334 -3384.483 3384.483
1870 5.3992812e-06 -2213.2358 -2213.2358 -3386.0602 3386.0602
1880 2.074851e-05 -2213.2452 -2213.2452 -3391.7282 3391.7282
1890 4.8256314e-05 -2213.2646 -2213.2646 -3393.3928 3393.3928
1900 0.00012382059 -2213.3183 -2213.3183 -3384.851 3384.851
1910 6.1363064e-07 -2213.3362 -2213.3362 -3382.5257 3382.5257
1920 9.618533e-08 -2213.3366 -2213.3366 -3382.7436 3382.7436
1930 5.2386804e-07 -2213.337 -2213.337 -3383.1414 3383.1414
1940 2.7008414e-07 -2213.3371 -2213.3371 -3383.8438 3383.8438
1950 3.5338176e-08 -2213.3372 -2213.3372 -3383.3456 3383.3456
1960 1.1766346e-07 -2213.3373 -2213.3373 -3383.3459 3383.3459
1970 4.4120437e-08 -2213.3373 -2213.3373 -3383.345 3383.345
1980 1.0533083e-07 -2213.3373 -2213.3373 -3383.2746 3383.2746
1987 2.8502915e-08 -2213.3374 -2213.3374 -3383.3123 3383.3123
Loop time of 0.185137 on 1 procs for 187 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.23252773 -2213.33736247 -2213.33736446
Force two-norm initial, final = 0.565454 0.00832474
Force max component initial, final = 0.0740597 0.000987204
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 187 187
Pair time (%) = 0.166567 (89.9695)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00152779 (0.825219)
Outpt time (%) = 0.00121045 (0.653814)
Other time (%) = 0.0158319 (8.55148)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
1987 0 -2213.3374 -2213.3374 -3383.3123 3383.3123
1988 4.8536399e-16 -2213.3374 -2213.3374 -3383.3123 3383.3123
Loop time of 0.0021112 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33736446 -2213.33736446 -2213.33736446
Force two-norm initial, final = 0.00832474 0.00832474
Force max component initial, final = 0.000987204 0.000987204
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.001863 (88.2439)
Neigh time (%) = 0 (0)
Comm time (%) = 1.52588e-05 (0.722756)
Outpt time (%) = 0 (0)
Other time (%) = 0.000232935 (11.0333)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
1800 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1810 2394.8579 -2027.8312 -2027.8312 15313.364 -15313.364
1820 2408.1252 -2029.1229 -2029.1229 14894.155 -14894.155
1830 2405.7334 -2029.4305 -2029.4305 13749.338 -13749.338
1840 2366.1796 -2027.3331 -2027.3331 13363.443 -13363.443
1850 2356.9587 -2027.2377 -2027.2377 14134.363 -14134.363
Loop time of 0.123186 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.46503 Mbytes
Step Temp PotEng pe Press press
1850 2356.9587 -2027.2377 -2027.2377 14134.363 -14134.363
1872 2356.9587 -2213.3051 -2213.3051 12803.058 -12803.058
Loop time of 0.0493031 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.23769156 -2213.28391059 -2213.30513354
Force two-norm initial, final = 69.1548 0.504994
Force max component initial, final = 7.12932 0.0723078
Final line search alpha, max atom move = 0.0784672 0.00567379
Iterations, force evaluations = 22 43
Pair time (%) = 0.168246 (341.248)
Neigh time (%) = 0.00333309 (6.76042)
Comm time (%) = 0.0008955 (1.81632)
Outpt time (%) = 0.000328541 (0.66637)
Other time (%) = -0.1235 (-250.491)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
1850 0 -2213.2325 -2213.2325 -3383.8766 3383.8766
1860 2.7616297e-10 -2213.2325 -2213.2325 -3383.8767 3383.8767
1870 3.0280457e-09 -2213.2325 -2213.2325 -3383.8778 3383.8778
1880 1.4787609e-08 -2213.2325 -2213.2325 -3383.8826 3383.8826
1890 7.9540513e-08 -2213.2326 -2213.2326 -3383.9089 3383.9089
1900 3.1381041e-07 -2213.2327 -2213.2327 -3384.0045 3384.0045
1910 1.5101793e-06 -2213.2334 -2213.2334 -3384.4854 3384.4854
1920 5.7458886e-06 -2213.2359 -2213.2359 -3386.0957 3386.0957
1930 2.5777425e-05 -2213.2459 -2213.2459 -3392.0755 3392.0755
1940 6.042783e-05 -2213.2675 -2213.2675 -3392.8571 3392.8571
1950 1.0382254e-06 -2213.2968 -2213.2968 -3388.4047 3388.4047
1960 1.7351336e-05 -2213.3052 -2213.3052 -3387.3288 3387.3288
1970 4.0447997e-05 -2213.3332 -2213.3332 -3384.093 3384.093
1980 8.833558e-08 -2213.3353 -2213.3353 -3383.4469 3383.4469
1990 9.230327e-07 -2213.3359 -2213.3359 -3383.524 3383.524
2000 2.8141182e-07 -2213.3361 -2213.3361 -3383.5309 3383.5309
2010 4.6467934e-08 -2213.3365 -2213.3365 -3383.4677 3383.4677
2020 2.6225007e-08 -2213.3366 -2213.3366 -3383.5138 3383.5138
2030 2.9875804e-07 -2213.3368 -2213.3368 -3383.4326 3383.4326
2040 7.3667946e-07 -2213.3372 -2213.3372 -3383.3989 3383.3989
2050 1.2928431e-09 -2213.3373 -2213.3373 -3383.4093 3383.4093
Loop time of 0.198935 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2213.23252773 -2213.33726129 -2213.33726166
Force two-norm initial, final = 0.565454 0.013468
Force max component initial, final = 0.0740597 0.000979676
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.178137 (89.5455)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00163031 (0.819517)
Outpt time (%) = 0.00136924 (0.688284)
Other time (%) = 0.0177982 (8.94673)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2050 0 -2213.3373 -2213.3373 -3383.4093 3383.4093
2060 1.5666759e-13 -2213.3373 -2213.3373 -3383.4093 3383.4093
2070 1.7178356e-12 -2213.3373 -2213.3373 -3383.4093 3383.4093
2080 8.3897024e-12 -2213.3373 -2213.3373 -3383.4093 3383.4093
2090 4.5141917e-11 -2213.3373 -2213.3373 -3383.4093 3383.4093
2100 1.7835619e-10 -2213.3373 -2213.3373 -3383.4094 3383.4094
2110 8.6411758e-10 -2213.3373 -2213.3373 -3383.4097 3383.4097
2120 3.4033347e-09 -2213.3373 -2213.3373 -3383.4108 3383.4108
2130 1.7135073e-08 -2213.3373 -2213.3373 -3383.4134 3383.4134
2140 4.7333163e-08 -2213.3373 -2213.3373 -3383.4051 3383.4051
2145 8.2531411e-08 -2213.3373 -2213.3373 -3383.3993 3383.3993
Loop time of 0.0939829 on 1 procs for 95 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33726166 -2213.33730967 -2213.33731584
Force two-norm initial, final = 0.013468 0.00928727
Force max component initial, final = 0.000979676 0.000627652
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 95 95
Pair time (%) = 0.0853224 (90.785)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000769615 (0.818888)
Outpt time (%) = 0.000618458 (0.658053)
Other time (%) = 0.00727248 (7.73809)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
1850 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1860 2392.579 -2027.8555 -2027.8555 15293.421 -15293.421
1870 2404.3142 -2029.2472 -2029.2472 14850.053 -14850.053
1880 2400.1901 -2029.6694 -2029.6694 13686.303 -13686.303
1890 2358.7045 -2027.6974 -2027.6974 13286.37 -13286.37
1900 2348.0825 -2027.7817 -2027.7817 14039.906 -14039.906
Loop time of 0.123995 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.96094 Mbytes
Step Temp PotEng pe Press press
1900 2348.0825 -2027.7817 -2027.7817 14039.906 -14039.906
1921 2348.0825 -2213.2658 -2213.2658 12735.432 -12735.432
Loop time of 0.046206 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.78167678 -2213.25219424 -2213.26583146
Force two-norm initial, final = 69.0491 0.342059
Force max component initial, final = 7.11558 0.0408205
Final line search alpha, max atom move = 0.0462238 0.00188688
Iterations, force evaluations = 21 39
Pair time (%) = 0.249456 (539.878)
Neigh time (%) = 0.00333524 (7.21819)
Comm time (%) = 0.00161505 (3.49532)
Outpt time (%) = 0.000965595 (2.08976)
Other time (%) = -0.209166 (-452.682)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
1900 0 -2213.2325 -2213.2325 -3383.8766 3383.8766
1910 2.7616297e-10 -2213.2325 -2213.2325 -3383.8767 3383.8767
1920 3.0280452e-09 -2213.2325 -2213.2325 -3383.8778 3383.8778
1930 1.4787593e-08 -2213.2325 -2213.2325 -3383.8826 3383.8826
1940 7.9540113e-08 -2213.2326 -2213.2326 -3383.9089 3383.9089
1950 3.1380225e-07 -2213.2327 -2213.2327 -3384.0045 3384.0045
1960 1.5100116e-06 -2213.2334 -2213.2334 -3384.4853 3384.4853
1970 5.7418848e-06 -2213.2359 -2213.2359 -3386.0953 3386.0953
1980 2.563246e-05 -2213.2459 -2213.2459 -3392.069 3392.069
1990 6.0255529e-05 -2213.2674 -2213.2674 -3392.8648 3392.8648
2000 1.0387143e-06 -2213.2968 -2213.2968 -3388.4187 3388.4187
2010 1.7197523e-05 -2213.3051 -2213.3051 -3387.3414 3387.3414
2020 4.1895549e-05 -2213.3333 -2213.3333 -3384.1741 3384.1741
2030 8.5686802e-08 -2213.3354 -2213.3354 -3383.4311 3383.4311
2040 8.7455347e-07 -2213.336 -2213.336 -3383.5066 3383.5066
2050 2.6037287e-07 -2213.3362 -2213.3362 -3383.5273 3383.5273
2060 4.4596158e-08 -2213.3366 -2213.3366 -3383.4583 3383.4583
2070 2.4669045e-08 -2213.3366 -2213.3366 -3383.5115 3383.5115
2080 2.8302391e-07 -2213.3368 -2213.3368 -3383.4279 3383.4279
2090 7.3916618e-07 -2213.3372 -2213.3372 -3383.405 3383.405
2100 1.7811361e-09 -2213.3373 -2213.3373 -3383.4137 3383.4137
Loop time of 0.193756 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2213.23252773 -2213.33727192 -2213.33727234
Force two-norm initial, final = 0.565454 0.0119478
Force max component initial, final = 0.0740597 0.000820925
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.176991 (91.3472)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00161719 (0.834654)
Outpt time (%) = 0.00133586 (0.689454)
Other time (%) = 0.0138123 (7.12871)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2100 0 -2213.3373 -2213.3373 -3383.4137 3383.4137
2110 1.232953e-13 -2213.3373 -2213.3373 -3383.4137 3383.4137
2120 1.351913e-12 -2213.3373 -2213.3373 -3383.4137 3383.4137
2130 6.6023346e-12 -2213.3373 -2213.3373 -3383.4137 3383.4137
2140 3.5522234e-11 -2213.3373 -2213.3373 -3383.4137 3383.4137
2150 1.4021491e-10 -2213.3373 -2213.3373 -3383.4138 3383.4138
2160 6.7781088e-10 -2213.3373 -2213.3373 -3383.4138 3383.4138
2170 2.5917067e-09 -2213.3373 -2213.3373 -3383.4139 3383.4139
2180 1.2179415e-08 -2213.3373 -2213.3373 -3383.4134 3383.4134
2190 4.2237617e-08 -2213.3373 -2213.3373 -3383.4049 3383.4049
2195 7.9942577e-08 -2213.3373 -2213.3373 -3383.3991 3383.3991
Loop time of 0.0928531 on 1 procs for 95 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33727234 -2213.33731493 -2213.33732078
Force two-norm initial, final = 0.0119478 0.00895011
Force max component initial, final = 0.000820925 0.000595184
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 95 95
Pair time (%) = 0.084573 (91.0826)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000772238 (0.831677)
Outpt time (%) = 0.000602245 (0.6486)
Other time (%) = 0.00690556 (7.43708)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
1800 2251.7723 -2025.6161 -2025.6161 15018.358 -15018.358
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1800 2251.7723 -2025.6161 -2025.6161 15018.358 -15018.358
1810 2465.5631 -2040.5253 -2040.5253 13615.378 -13615.378
1820 2451.9513 -2040.6037 -2040.6037 14545.601 -14545.601
1830 2304.9497 -2031.9924 -2031.9924 17022.799 -17022.799
1840 2308.4793 -2033.271 -2033.271 17820.328 -17820.328
1850 2401.3035 -2040.4531 -2040.4531 17760.919 -17760.919
Loop time of 0.123065 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.96912 Mbytes
Step Temp PotEng pe Press press
1850 2401.3035 -2040.4531 -2040.4531 17760.919 -17760.919
1869 2401.3035 -2213.2261 -2213.2261 13088.701 -13088.701
Loop time of 0.0433941 on 1 procs for 19 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2040.45305646 -2213.20940646 -2213.22614687
Force two-norm initial, final = 68.8784 0.498302
Force max component initial, final = 6.4428 0.055075
Final line search alpha, max atom move = 0.0625 0.00344219
Iterations, force evaluations = 19 36
Pair time (%) = 0.245104 (564.832)
Neigh time (%) = 0.00332189 (7.65516)
Comm time (%) = 0.00158668 (3.65643)
Outpt time (%) = 0.000929356 (2.14166)
Other time (%) = -0.207548 (-478.286)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
1850 0 -2213.3045 -2213.3045 -3397.6575 3397.6575
1860 1.3789885e-10 -2213.3045 -2213.3045 -3397.6573 3397.6573
1870 1.5119871e-09 -2213.3045 -2213.3045 -3397.6555 3397.6555
1880 7.3829377e-09 -2213.3046 -2213.3046 -3397.6479 3397.6479
1890 3.9688634e-08 -2213.3046 -2213.3046 -3397.6061 3397.6061
1900 1.5617044e-07 -2213.3046 -2213.3046 -3397.4539 3397.4539
1910 7.4349947e-07 -2213.305 -2213.305 -3396.6897 3396.6897
1920 2.7098311e-06 -2213.3062 -2213.3062 -3394.1477 3394.1477
1930 1.0971093e-05 -2213.3107 -2213.3107 -3385.0656 3385.0656
1940 2.3950572e-05 -2213.3206 -2213.3206 -3385.851 3385.851
1950 2.6953194e-05 -2213.3331 -2213.3331 -3383.893 3383.893
1960 1.1311806e-06 -2213.3358 -2213.3358 -3380.4284 3380.4284
1970 3.3908126e-07 -2213.3362 -2213.3362 -3384.0812 3384.0812
1980 1.1688336e-06 -2213.3368 -2213.3368 -3383.31 3383.31
1990 5.0887744e-08 -2213.3373 -2213.3373 -3381.3357 3381.3357
2000 1.2470685e-08 -2213.3373 -2213.3373 -3383.8885 3383.8885
2010 6.6652201e-08 -2213.3374 -2213.3374 -3383.5426 3383.5426
2020 1.9851398e-09 -2213.3374 -2213.3374 -3383.0402 3383.0402
2029 1.0559602e-08 -2213.3374 -2213.3374 -3383.4543 3383.4543
Loop time of 0.178432 on 1 procs for 179 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.30454791 -2213.33737808 -2213.33737923
Force two-norm initial, final = 0.399572 0.00376407
Force max component initial, final = 0.0884399 0.00042445
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 179 179
Pair time (%) = 0.159827 (89.5732)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00145578 (0.815876)
Outpt time (%) = 0.00115442 (0.646982)
Other time (%) = 0.0159945 (8.96395)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2029 0 -2213.3374 -2213.3374 -3383.4543 3383.4543
2030 9.9229815e-17 -2213.3374 -2213.3374 -3383.4543 3383.4543
Loop time of 0.00239921 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737923 -2213.33737923 -2213.33737923
Force two-norm initial, final = 0.00376407 0.00376407
Force max component initial, final = 0.00042445 0.00042445
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00201511 (83.9909)
Neigh time (%) = 0 (0)
Comm time (%) = 1.66893e-05 (0.695618)
Outpt time (%) = 0 (0)
Other time (%) = 0.000367403 (15.3135)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
1850 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1860 2385.1335 -2027.938 -2027.938 15227.697 -15227.697
1870 2393.1569 -2029.6467 -2029.6467 14716.083 -14716.083
1880 2385.6497 -2030.3734 -2030.3734 13516.022 -13516.022
1890 2341.2433 -2028.6675 -2028.6675 13109.785 -13109.785
1900 2330.5769 -2029.1143 -2029.1143 13859.203 -13859.203
Loop time of 0.123867 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.46503 Mbytes
Step Temp PotEng pe Press press
1900 2330.5769 -2029.1143 -2029.1143 13859.203 -13859.203
1920 2330.5769 -2213.2799 -2213.2799 12622.962 -12622.962
Loop time of 0.0422959 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2029.11430571 -2213.26611314 -2213.27987891
Force two-norm initial, final = 68.8161 1.09635
Force max component initial, final = 7.08451 0.107427
Final line search alpha, max atom move = 0.0253615 0.00272451
Iterations, force evaluations = 20 35
Pair time (%) = 0.162191 (383.467)
Neigh time (%) = 0.00331879 (7.84659)
Comm time (%) = 0.000836849 (1.97856)
Outpt time (%) = 0.000335217 (0.79255)
Other time (%) = -0.124386 (-294.085)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
1900 0 -2213.3045 -2213.3045 -3397.6575 3397.6575
1910 1.3789893e-10 -2213.3045 -2213.3045 -3397.6573 3397.6573
1920 1.5120001e-09 -2213.3045 -2213.3045 -3397.6555 3397.6555
1930 7.3834024e-09 -2213.3046 -2213.3046 -3397.6479 3397.6479
1940 3.9700126e-08 -2213.3046 -2213.3046 -3397.6061 3397.6061
1950 1.5639943e-07 -2213.3046 -2213.3046 -3397.4538 3397.4538
1960 7.4773071e-07 -2213.305 -2213.305 -3396.6881 3396.6881
1970 2.778292e-06 -2213.3062 -2213.3062 -3394.1242 3394.1242
1980 1.1914699e-05 -2213.3108 -2213.3108 -3384.8877 3384.8877
1990 3.0406609e-05 -2213.3216 -2213.3216 -3386.7109 3386.7109
2000 2.4815959e-07 -2213.3301 -2213.3301 -3383.0242 3383.0242
2010 3.7046653e-06 -2213.3319 -2213.3319 -3384.6227 3384.6227
2020 2.2595414e-07 -2213.3343 -2213.3343 -3383.5823 3383.5823
2030 2.2810738e-06 -2213.3354 -2213.3354 -3383.1095 3383.1095
2040 4.2480001e-07 -2213.3356 -2213.3356 -3383.9379 3383.9379
2050 1.5157328e-06 -2213.3365 -2213.3365 -3383.4803 3383.4803
2060 4.087296e-08 -2213.3372 -2213.3372 -3383.7225 3383.7225
2070 4.1014494e-08 -2213.3372 -2213.3372 -3383.2114 3383.2114
2080 1.7537549e-07 -2213.3373 -2213.3373 -3383.0934 3383.0934
2090 2.0916459e-09 -2213.3373 -2213.3373 -3383.4842 3383.4842
2100 2.5288746e-08 -2213.3373 -2213.3373 -3383.3885 3383.3885
Loop time of 0.197684 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2213.30454791 -2213.3373414 -2213.33734447
Force two-norm initial, final = 0.399572 0.00724392
Force max component initial, final = 0.0884399 0.000445918
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.17789 (89.9872)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00160837 (0.813607)
Outpt time (%) = 0.00135589 (0.685886)
Other time (%) = 0.0168295 (8.51333)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2100 0 -2213.3373 -2213.3373 -3383.3885 3383.3885
2110 4.5322931e-14 -2213.3373 -2213.3373 -3383.3885 3383.3885
2120 4.9695878e-13 -2213.3373 -2213.3373 -3383.3885 3383.3885
2130 2.4269833e-12 -2213.3373 -2213.3373 -3383.3885 3383.3885
2140 1.3057754e-11 -2213.3373 -2213.3373 -3383.3885 3383.3885
2150 5.153461e-11 -2213.3373 -2213.3373 -3383.3887 3383.3887
2160 2.4908872e-10 -2213.3373 -2213.3373 -3383.3894 3383.3894
2167 6.3257208e-10 -2213.3373 -2213.3373 -3383.3907 3383.3907
Loop time of 0.0667078 on 1 procs for 67 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33734447 -2213.33734481 -2213.33734486
Force two-norm initial, final = 0.00724392 0.00720593
Force max component initial, final = 0.000445918 0.000441026
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 67 67
Pair time (%) = 0.0601144 (90.1159)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000548363 (0.822036)
Outpt time (%) = 0.000402927 (0.604018)
Other time (%) = 0.00564218 (8.45804)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
1900 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1910 2384.902 -2027.9433 -2027.9433 15225.192 -15225.192
1920 2393.7028 -2029.655 -2029.655 14718.865 -14718.865
1930 2387.3723 -2030.3441 -2030.3441 13533.119 -13533.119
1940 2344.4789 -2028.5644 -2028.5644 13146.372 -13146.372
1950 2335.6473 -2028.9133 -2028.9133 13916.756 -13916.756
Loop time of 0.123233 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.96094 Mbytes
Step Temp PotEng pe Press press
1950 2335.6473 -2028.9133 -2028.9133 13916.756 -13916.756
1971 2335.6473 -2213.2898 -2213.2898 12652.314 -12652.314
Loop time of 0.0475311 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2028.91328474 -2213.27661277 -2213.28983178
Force two-norm initial, final = 68.8683 0.445414
Force max component initial, final = 7.09093 0.105566
Final line search alpha, max atom move = 0.0499459 0.00527259
Iterations, force evaluations = 21 41
Pair time (%) = 0.224823 (473.002)
Neigh time (%) = 0.00333595 (7.01846)
Comm time (%) = 0.00141168 (2.97)
Outpt time (%) = 0.000734091 (1.54444)
Other time (%) = -0.182774 (-384.535)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
1950 0 -2213.3045 -2213.3045 -3397.6575 3397.6575
1960 1.3789894e-10 -2213.3045 -2213.3045 -3397.6573 3397.6573
1970 1.5120003e-09 -2213.3045 -2213.3045 -3397.6555 3397.6555
1980 7.3834082e-09 -2213.3046 -2213.3046 -3397.6479 3397.6479
1990 3.9700268e-08 -2213.3046 -2213.3046 -3397.6061 3397.6061
2000 1.5640212e-07 -2213.3046 -2213.3046 -3397.4538 3397.4538
2010 7.4776824e-07 -2213.305 -2213.305 -3396.688 3396.688
2020 2.7780469e-06 -2213.3062 -2213.3062 -3394.1242 3394.1242
2030 1.188478e-05 -2213.3108 -2213.3108 -3384.892 3384.892
2040 3.0562032e-05 -2213.3216 -2213.3216 -3386.731 3386.731
2050 2.476973e-07 -2213.3301 -2213.3301 -3382.9769 3382.9769
2060 3.7364832e-06 -2213.3319 -2213.3319 -3384.6238 3384.6238
2070 6.9721333e-06 -2213.3366 -2213.3366 -3383.0168 3383.0168
2080 9.4613385e-08 -2213.3369 -2213.3369 -3384.9637 3384.9637
2090 3.741307e-07 -2213.3371 -2213.3371 -3383.1659 3383.1659
2100 6.6155298e-08 -2213.3371 -2213.3371 -3382.8223 3382.8223
2110 4.2942874e-08 -2213.3372 -2213.3372 -3383.7868 3383.7868
2120 1.0146668e-08 -2213.3372 -2213.3372 -3383.2245 3383.2245
2130 5.9800653e-08 -2213.3373 -2213.3373 -3383.4879 3383.4879
2140 1.2899035e-07 -2213.3374 -2213.3374 -3383.6775 3383.6775
2150 1.4795298e-09 -2213.3374 -2213.3374 -3383.5245 3383.5245
Loop time of 0.194622 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2213.30454791 -2213.33737027 -2213.33737066
Force two-norm initial, final = 0.399572 0.0120219
Force max component initial, final = 0.0884399 0.000666071
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.177448 (91.1755)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00161028 (0.827388)
Outpt time (%) = 0.00136662 (0.702189)
Other time (%) = 0.0141976 (7.29495)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2150 0 -2213.3374 -2213.3374 -3383.5245 3383.5245
2160 1.2482824e-13 -2213.3374 -2213.3374 -3383.5245 3383.5245
2170 1.3685853e-12 -2213.3374 -2213.3374 -3383.5244 3383.5244
2180 6.6805972e-12 -2213.3374 -2213.3374 -3383.5244 3383.5244
2190 3.5853789e-11 -2213.3374 -2213.3374 -3383.5238 3383.5238
2200 1.4016241e-10 -2213.3374 -2213.3374 -3383.522 3383.522
2210 6.4663354e-10 -2213.3374 -2213.3374 -3383.5125 3383.5125
2220 2.0791118e-09 -2213.3374 -2213.3374 -3383.4809 3383.4809
2230 4.148256e-09 -2213.3374 -2213.3374 -3383.3703 3383.3703
2239 6.1538236e-09 -2213.3374 -2213.3374 -3383.38 3383.38
Loop time of 0.0877039 on 1 procs for 89 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737066 -2213.33737554 -2213.33737596
Force two-norm initial, final = 0.0120219 0.00396607
Force max component initial, final = 0.000666071 0.000241235
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 89 89
Pair time (%) = 0.0794194 (90.5539)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000730991 (0.833476)
Outpt time (%) = 0.000542879 (0.618991)
Other time (%) = 0.0070107 (7.9936)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
1950 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1960 2388.3651 -2027.9062 -2027.9062 15255.538 -15255.538
1970 2399.3136 -2029.4673 -2029.4673 14784.443 -14784.443
1980 2395.1766 -2029.9925 -2029.9925 13623 -13623
1990 2354.4877 -2028.0489 -2028.0489 13249.26 -13249.26
2000 2346.7559 -2028.1723 -2028.1723 14033.73 -14033.73
Loop time of 0.12345 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.45685 Mbytes
Step Temp PotEng pe Press press
2000 2346.7559 -2028.1723 -2028.1723 14033.73 -14033.73
2020 2346.7559 -2213.2064 -2213.2064 12719.84 -12719.84
Loop time of 0.041358 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2028.17233081 -2213.1882074 -2213.20642056
Force two-norm initial, final = 69.0069 0.866312
Force max component initial, final = 7.10913 0.239549
Final line search alpha, max atom move = 0.0718511 0.0172118
Iterations, force evaluations = 20 34
Pair time (%) = 0.238229 (576.017)
Neigh time (%) = 0.00336909 (8.14617)
Comm time (%) = 0.00153232 (3.70501)
Outpt time (%) = 0.000885248 (2.14045)
Other time (%) = -0.202658 (-490.009)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 6.26612 Mbytes
Step Temp PotEng pe Press press
2000 0 -2213.3045 -2213.3045 -3397.6575 3397.6575
2010 1.3789893e-10 -2213.3045 -2213.3045 -3397.6573 3397.6573
2020 1.5119994e-09 -2213.3045 -2213.3045 -3397.6555 3397.6555
2030 7.3833771e-09 -2213.3046 -2213.3046 -3397.6479 3397.6479
2040 3.9699497e-08 -2213.3046 -2213.3046 -3397.6061 3397.6061
2050 1.5638664e-07 -2213.3046 -2213.3046 -3397.4538 3397.4538
2060 7.4747291e-07 -2213.305 -2213.305 -3396.6882 3396.6882
2070 2.7726758e-06 -2213.3062 -2213.3062 -3394.126 3394.126
2080 1.1804272e-05 -2213.3108 -2213.3108 -3384.9074 3384.9074
2090 3.0482027e-05 -2213.3215 -2213.3215 -3386.7269 3386.7269
2100 2.4739115e-07 -2213.3301 -2213.3301 -3382.9784 3382.9784
2110 3.6877945e-06 -2213.3319 -2213.3319 -3384.6422 3384.6422
2120 7.2209586e-06 -2213.3366 -2213.3366 -3382.6617 3382.6617
2130 9.4322519e-08 -2213.3369 -2213.3369 -3385.0963 3385.0963
2140 3.6383528e-07 -2213.3371 -2213.3371 -3383.0697 3383.0697
2150 6.4367723e-08 -2213.3372 -2213.3372 -3382.8003 3382.8003
2160 4.0538246e-08 -2213.3372 -2213.3372 -3383.7969 3383.7969
2170 9.7654381e-09 -2213.3373 -2213.3373 -3383.2176 3383.2176
2180 5.6945351e-08 -2213.3373 -2213.3373 -3383.4965 3383.4965
2190 1.2347829e-07 -2213.3374 -2213.3374 -3383.7126 3383.7126
2200 1.6049583e-09 -2213.3374 -2213.3374 -3383.5375 3383.5375
Loop time of 0.19443 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2213.30454791 -2213.33737032 -2213.33737075
Force two-norm initial, final = 0.399572 0.0125035
Force max component initial, final = 0.0884399 0.000692433
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.177482 (91.2834)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00161099 (0.828572)
Outpt time (%) = 0.00134206 (0.690252)
Other time (%) = 0.0139947 (7.1978)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 6.26612 Mbytes
Step Temp PotEng pe Press press
2200 0 -2213.3374 -2213.3374 -3383.5375 3383.5375
2210 1.3502983e-13 -2213.3374 -2213.3374 -3383.5375 3383.5375
2220 1.4804332e-12 -2213.3374 -2213.3374 -3383.5374 3383.5374
2230 7.2265989e-12 -2213.3374 -2213.3374 -3383.5373 3383.5373
2240 3.878445e-11 -2213.3374 -2213.3374 -3383.5368 3383.5368
2250 1.5163391e-10 -2213.3374 -2213.3374 -3383.5347 3383.5347
2260 6.9971054e-10 -2213.3374 -2213.3374 -3383.5243 3383.5243
2270 2.2560419e-09 -2213.3374 -2213.3374 -3383.4894 3383.4894
2280 4.4375911e-09 -2213.3374 -2213.3374 -3383.3658 3383.3658
2290 6.6794087e-09 -2213.3374 -2213.3374 -3383.3945 3383.3945
2296 1.0476423e-08 -2213.3374 -2213.3374 -3383.4255 3383.4255
Loop time of 0.0933969 on 1 procs for 96 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737075 -2213.33737946 -2213.33738036
Force two-norm initial, final = 0.0125035 0.00325743
Force max component initial, final = 0.000692433 0.000206519
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 96 96
Pair time (%) = 0.0855443 (91.5923)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000776291 (0.831174)
Outpt time (%) = 0.000607967 (0.65095)
Other time (%) = 0.0064683 (6.9256)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 6.26612 Mbytes
Step Temp PotEng pe Press press
2000 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2010 2392.2741 -2027.8625 -2027.8625 15290.091 -15290.091
2020 2405.1249 -2029.2577 -2029.2577 14854.426 -14854.426
2030 2402.8044 -2029.625 -2029.625 13712.054 -13712.054
2040 2363.8517 -2027.5395 -2027.5395 13343.525 -13343.525
2050 2356.5562 -2027.4606 -2027.4606 14135.021 -14135.021
Loop time of 0.123152 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.95276 Mbytes
Step Temp PotEng pe Press press
2050 2356.5562 -2027.4606 -2027.4606 14135.021 -14135.021
2071 2356.5562 -2213.2905 -2213.2905 12799.501 -12799.501
Loop time of 0.044847 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.46058532 -2213.27623426 -2213.29054963
Force two-norm initial, final = 69.1331 0.574041
Force max component initial, final = 7.1259 0.0611461
Final line search alpha, max atom move = 0.125 0.00764326
Iterations, force evaluations = 21 38
Pair time (%) = 0.247555 (551.999)
Neigh time (%) = 0.00332594 (7.41619)
Comm time (%) = 0.00159836 (3.56402)
Outpt time (%) = 0.000936985 (2.08929)
Other time (%) = -0.20857 (-465.069)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 6.76203 Mbytes
Step Temp PotEng pe Press press
2050 0 -2213.3045 -2213.3045 -3397.6575 3397.6575
2060 1.3789893e-10 -2213.3045 -2213.3045 -3397.6573 3397.6573
2070 1.5119995e-09 -2213.3045 -2213.3045 -3397.6555 3397.6555
2080 7.3833806e-09 -2213.3046 -2213.3046 -3397.6479 3397.6479
2090 3.9699586e-08 -2213.3046 -2213.3046 -3397.6061 3397.6061
2100 1.5638856e-07 -2213.3046 -2213.3046 -3397.4538 3397.4538
2110 7.4752075e-07 -2213.305 -2213.305 -3396.6881 3396.6881
2120 2.7742946e-06 -2213.3062 -2213.3062 -3394.1255 3394.1255
2130 1.1852594e-05 -2213.3108 -2213.3108 -3384.8997 3384.8997
2140 3.0211501e-05 -2213.3215 -2213.3215 -3386.692 3386.692
2150 2.4796811e-07 -2213.3301 -2213.3301 -3383.0093 3383.0093
2160 3.7148905e-06 -2213.3319 -2213.3319 -3384.6258 3384.6258
2170 6.9077368e-06 -2213.3365 -2213.3365 -3383.2324 3383.2324
2180 9.3378124e-08 -2213.3369 -2213.3369 -3384.8678 3384.8678
2190 2.587895e-08 -2213.337 -2213.337 -3382.546 3382.546
2200 1.1325332e-07 -2213.337 -2213.337 -3383.9413 3383.9413
2210 3.9136646e-07 -2213.3372 -2213.3372 -3383.6783 3383.6783
2220 2.0208531e-09 -2213.3373 -2213.3373 -3383.3384 3383.3384
2230 3.4334712e-08 -2213.3373 -2213.3373 -3383.4486 3383.4486
2240 1.2346908e-07 -2213.3373 -2213.3373 -3383.4526 3383.4526
2250 3.1647484e-11 -2213.3374 -2213.3374 -3383.4097 3383.4097
Loop time of 0.19438 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2213.30454791 -2213.33736699 -2213.33736699
Force two-norm initial, final = 0.399572 0.00645679
Force max component initial, final = 0.0884399 0.000431031
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.17744 (91.2849)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00157905 (0.81235)
Outpt time (%) = 0.00134802 (0.693496)
Other time (%) = 0.0140133 (7.20922)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 6.76203 Mbytes
Step Temp PotEng pe Press press
2250 0 -2213.3374 -2213.3374 -3383.4097 3383.4097
2260 3.600841e-14 -2213.3374 -2213.3374 -3383.4097 3383.4097
2270 3.948146e-13 -2213.3374 -2213.3374 -3383.4097 3383.4097
2280 1.9279202e-12 -2213.3374 -2213.3374 -3383.4097 3383.4097
2290 1.0365301e-11 -2213.3374 -2213.3374 -3383.4096 3383.4096
2300 4.0817777e-11 -2213.3374 -2213.3374 -3383.4094 3383.4094
2310 1.9487093e-10 -2213.3374 -2213.3374 -3383.4085 3383.4085
2320 7.2364999e-10 -2213.3374 -2213.3374 -3383.4056 3383.4056
2330 3.0490167e-09 -2213.3374 -2213.3374 -3383.3956 3383.3956
2340 8.2579153e-09 -2213.3374 -2213.3374 -3383.3973 3383.3973
2350 1.7757842e-08 -2213.3374 -2213.3374 -3383.3911 3383.3911
2360 7.8073646e-09 -2213.3374 -2213.3374 -3383.4224 3383.4224
2370 5.2616552e-08 -2213.3335 -2213.3335 -3382.0787 3382.0787
2380 1.4624629e-05 -2213.3362 -2213.3362 -3383.9038 3383.9038
2390 1.9470935e-07 -2213.3322 -2213.3322 -3383.0516 3383.0516
2400 8.0179956e-07 -2213.3353 -2213.3353 -3382.6696 3382.6696
2410 8.7757005e-07 -2213.3357 -2213.3357 -3383.5374 3383.5374
2420 9.3687428e-07 -2213.3371 -2213.3371 -3383.6474 3383.6474
2430 3.3951242e-07 -2213.3371 -2213.3371 -3383.3533 3383.3533
2440 1.5404041e-06 -2213.3374 -2213.3374 -3383.3198 3383.3198
2450 1.0209608e-07 -2213.3374 -2213.3374 -3383.3769 3383.3769
Loop time of 0.236389 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2213.33736699 -2213.33736946 -2213.33736536
Force two-norm initial, final = 0.00645679 0.0414351
Force max component initial, final = 0.000431031 0.00169892
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.176347 (74.6006)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00162339 (0.686746)
Outpt time (%) = 0.00136924 (0.579231)
Other time (%) = 0.0570488 (24.1334)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 6.76203 Mbytes
Step Temp PotEng pe Press press
1900 2330.5769 -2029.1143 -2029.1143 13859.203 -13859.203
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1900 2330.5769 -2029.1143 -2029.1143 13859.203 -13859.203
1910 2386.1233 -2033.1075 -2033.1075 14018.346 -14018.346
1920 2318.5336 -2028.9113 -2028.9113 13323.141 -13323.141
1930 2318.1419 -2029.0372 -2029.0372 11467.389 -11467.389
1940 2373.9655 -2032.7773 -2032.7773 11821.411 -11821.411
1950 2293.0247 -2027.4287 -2027.4287 14233.349 -14233.349
Loop time of 0.124213 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.96912 Mbytes
Step Temp PotEng pe Press press
1950 2293.0247 -2027.4287 -2027.4287 14233.349 -14233.349
1969 2293.0247 -2213.2565 -2213.2565 12350.865 -12350.865
Loop time of 0.0396991 on 1 procs for 19 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.428723 -2213.23816192 -2213.25647364
Force two-norm initial, final = 69.824 0.728571
Force max component initial, final = 5.73099 0.0742721
Final line search alpha, max atom move = 0.116144 0.00862627
Iterations, force evaluations = 19 32
Pair time (%) = 0.334961 (843.751)
Neigh time (%) = 0.0027082 (6.82181)
Comm time (%) = 0.00240088 (6.04768)
Outpt time (%) = 0.00171208 (4.31265)
Other time (%) = -0.302083 (-760.933)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14254 ave 14254 max 14254 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14254
Ave neighs/atom = 27.8943
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
1950 0 -2213.2799 -2213.2799 -3383.5967 3383.5967
1960 1.0381574e-09 -2213.2799 -2213.2799 -3383.5968 3383.5968
1970 1.1382192e-08 -2213.2799 -2213.2799 -3383.598 3383.598
1980 5.5562815e-08 -2213.2799 -2213.2799 -3383.6034 3383.6034
1990 2.9825807e-07 -2213.2801 -2213.2801 -3383.633 3383.633
2000 1.166754e-06 -2213.2806 -2213.2806 -3383.7399 3383.7399
2010 5.4025521e-06 -2213.2832 -2213.2832 -3384.2608 3384.2608
2020 1.7532257e-05 -2213.2907 -2213.2907 -3385.805 3385.805
2030 3.4449575e-05 -2213.3044 -2213.3044 -3388.8127 3388.8127
2040 2.8696599e-05 -2213.3147 -2213.3147 -3386.7747 3386.7747
2050 3.8700616e-05 -2213.3304 -2213.3304 -3384.2881 3384.2881
2060 1.3718631e-05 -2213.3346 -2213.3346 -3382.062 3382.062
2070 1.1716571e-06 -2213.3353 -2213.3353 -3382.3667 3382.3667
2080 1.9738961e-06 -2213.3362 -2213.3362 -3382.9414 3382.9414
2090 7.8869034e-08 -2213.3368 -2213.3368 -3383.3167 3383.3167
2100 1.422155e-07 -2213.3371 -2213.3371 -3383.5351 3383.5351
2110 2.7497397e-07 -2213.3372 -2213.3372 -3383.5412 3383.5412
2120 1.3555968e-07 -2213.3373 -2213.3373 -3383.4115 3383.4115
2130 1.2655996e-08 -2213.3373 -2213.3373 -3383.429 3383.429
2140 2.0949935e-08 -2213.3373 -2213.3373 -3383.4101 3383.4101
2147 5.788959e-08 -2213.3374 -2213.3374 -3383.397 3383.397
Loop time of 0.194961 on 1 procs for 197 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.27987891 -2213.33735565 -2213.33735973
Force two-norm initial, final = 1.09635 0.00760035
Force max component initial, final = 0.107427 0.000591045
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 197 197
Pair time (%) = 0.175469 (90.0021)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00159168 (0.816411)
Outpt time (%) = 0.00131178 (0.672842)
Other time (%) = 0.0165884 (8.50861)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2147 0 -2213.3374 -2213.3374 -3383.397 3383.397
2148 4.0456963e-16 -2213.3374 -2213.3374 -3383.397 3383.397
Loop time of 0.00213408 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33735973 -2213.33735973 -2213.33735973
Force two-norm initial, final = 0.00760035 0.00760035
Force max component initial, final = 0.000591045 0.000591045
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00186801 (87.5321)
Neigh time (%) = 0 (0)
Comm time (%) = 1.5974e-05 (0.74852)
Outpt time (%) = 0 (0)
Other time (%) = 0.000250101 (11.7194)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
1950 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1960 2400.3962 -2027.7707 -2027.7707 15362.094 -15362.094
1970 2416.8675 -2028.8232 -2028.8232 14997.324 -14997.324
1980 2417.9366 -2028.8796 -2028.8796 13889.505 -13889.505
1990 2382.1743 -2026.5253 -2026.5253 13526.516 -13526.516
2000 2375.3325 -2026.0551 -2026.0551 14328.201 -14328.201
Loop time of 0.123164 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.46503 Mbytes
Step Temp PotEng pe Press press
2000 2375.3325 -2026.0551 -2026.0551 14328.201 -14328.201
2020 2375.3325 -2213.2902 -2213.2902 12919.308 -12919.308
Loop time of 0.0414689 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.05508125 -2213.26923542 -2213.2902385
Force two-norm initial, final = 69.3767 0.448253
Force max component initial, final = 7.15832 0.0537995
Final line search alpha, max atom move = 0.0625 0.00336247
Iterations, force evaluations = 20 34
Pair time (%) = 0.160563 (387.189)
Neigh time (%) = 0.00332689 (8.02263)
Comm time (%) = 0.000814438 (1.96397)
Outpt time (%) = 0.000329256 (0.793984)
Other time (%) = -0.123565 (-297.97)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2000 0 -2213.2799 -2213.2799 -3383.5967 3383.5967
2010 1.0381571e-09 -2213.2799 -2213.2799 -3383.5968 3383.5968
2020 1.1382144e-08 -2213.2799 -2213.2799 -3383.598 3383.598
2030 5.5561117e-08 -2213.2799 -2213.2799 -3383.6034 3383.6034
2040 2.9821606e-07 -2213.2801 -2213.2801 -3383.633 3383.633
2050 1.1659143e-06 -2213.2806 -2213.2806 -3383.7398 3383.7398
2060 5.3868331e-06 -2213.2832 -2213.2832 -3384.2602 3384.2602
2070 1.7269574e-05 -2213.2906 -2213.2906 -3385.7974 3385.7974
2080 3.275708e-05 -2213.3043 -2213.3043 -3388.8019 3388.8019
2090 2.9562849e-05 -2213.3146 -2213.3146 -3386.771 3386.771
2100 4.169359e-05 -2213.3306 -2213.3306 -3383.8692 3383.8692
2110 1.63991e-05 -2213.3346 -2213.3346 -3382.0335 3382.0335
2120 1.4965008e-06 -2213.3354 -2213.3354 -3382.2865 3382.2865
2130 2.2478312e-06 -2213.3362 -2213.3362 -3382.8627 3382.8627
2140 7.9888951e-07 -2213.3369 -2213.3369 -3383.4255 3383.4255
2150 7.2364742e-08 -2213.337 -2213.337 -3383.2913 3383.2913
2160 2.3748073e-07 -2213.3371 -2213.3371 -3383.2828 3383.2828
2170 6.5168045e-09 -2213.3373 -2213.3373 -3383.3803 3383.3803
2180 3.2079435e-09 -2213.3373 -2213.3373 -3383.4321 3383.4321
Loop time of 0.175265 on 1 procs for 180 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.27987891 -2213.33733486 -2213.33733535
Force two-norm initial, final = 1.09635 0.00946792
Force max component initial, final = 0.107427 0.000766604
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 180 180
Pair time (%) = 0.160015 (91.2989)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00144196 (0.822728)
Outpt time (%) = 0.00114393 (0.652687)
Other time (%) = 0.0126641 (7.22567)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2180 0 -2213.3373 -2213.3373 -3383.4321 3383.4321
2181 6.2782096e-16 -2213.3373 -2213.3373 -3383.4321 3383.4321
Loop time of 0.002074 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33733535 -2213.33733535 -2213.33733535
Force two-norm initial, final = 0.00946792 0.00946792
Force max component initial, final = 0.000766604 0.000766604
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00186014 (89.6885)
Neigh time (%) = 0 (0)
Comm time (%) = 1.71661e-05 (0.827681)
Outpt time (%) = 0 (0)
Other time (%) = 0.000196695 (9.48385)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2000 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2010 2400.1898 -2027.773 -2027.773 15360.268 -15360.268
2020 2416.564 -2028.8343 -2028.8343 14993.652 -14993.652
2030 2417.5428 -2028.8988 -2028.8988 13884.891 -13884.891
2040 2381.7033 -2026.5516 -2026.5516 13521.77 -13521.77
2050 2374.8563 -2026.0912 -2026.0912 14323.284 -14323.284
Loop time of 0.123472 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.96094 Mbytes
Step Temp PotEng pe Press press
2050 2374.8563 -2026.0912 -2026.0912 14323.284 -14323.284
2070 2374.8563 -2213.29 -2213.29 12916.857 -12916.857
Loop time of 0.0414779 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.09120484 -2213.26876411 -2213.29001156
Force two-norm initial, final = 69.3705 0.458918
Force max component initial, final = 7.1575 0.0754693
Final line search alpha, max atom move = 0.0565998 0.00427155
Iterations, force evaluations = 20 34
Pair time (%) = 0.160844 (387.782)
Neigh time (%) = 0.00335789 (8.0956)
Comm time (%) = 0.000824213 (1.98711)
Outpt time (%) = 0.000333071 (0.803007)
Other time (%) = -0.123881 (-298.668)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2050 0 -2213.2799 -2213.2799 -3383.5967 3383.5967
2060 1.038157e-09 -2213.2799 -2213.2799 -3383.5968 3383.5968
2070 1.1382136e-08 -2213.2799 -2213.2799 -3383.598 3383.598
2080 5.5560822e-08 -2213.2799 -2213.2799 -3383.6034 3383.6034
2090 2.9820877e-07 -2213.2801 -2213.2801 -3383.633 3383.633
2100 1.1657695e-06 -2213.2806 -2213.2806 -3383.7398 3383.7398
2110 5.3842042e-06 -2213.2832 -2213.2832 -3384.2601 3384.2601
2120 1.7231858e-05 -2213.2906 -2213.2906 -3385.7963 3385.7963
2130 3.2800108e-05 -2213.3043 -2213.3043 -3388.8002 3388.8002
2140 2.9504359e-05 -2213.3147 -2213.3147 -3386.7544 3386.7544
2150 4.1301849e-05 -2213.3306 -2213.3306 -3383.9176 3383.9176
2160 1.6131729e-05 -2213.3346 -2213.3346 -3382.0358 3382.0358
2170 1.4825184e-06 -2213.3354 -2213.3354 -3382.2925 3382.2925
2180 2.2317604e-06 -2213.3362 -2213.3362 -3382.8701 3382.8701
2190 7.8347764e-07 -2213.3369 -2213.3369 -3383.4263 3383.4263
2200 7.1543356e-08 -2213.337 -2213.337 -3383.2943 3383.2943
2210 2.3853478e-07 -2213.3371 -2213.3371 -3383.283 3383.283
2220 5.0379993e-09 -2213.3373 -2213.3373 -3383.3911 3383.3911
2230 9.7072309e-09 -2213.3373 -2213.3373 -3383.4383 3383.4383
2240 1.5168102e-08 -2213.3373 -2213.3373 -3383.4053 3383.4053
2243 3.0741815e-08 -2213.3373 -2213.3373 -3383.4107 3383.4107
Loop time of 0.18939 on 1 procs for 193 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.27987891 -2213.3373446 -2213.33734704
Force two-norm initial, final = 1.09635 0.00736475
Force max component initial, final = 0.107427 0.000557859
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 193 193
Pair time (%) = 0.171663 (90.6398)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00155878 (0.823053)
Outpt time (%) = 0.00129104 (0.681681)
Other time (%) = 0.0148776 (7.85551)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2243 0 -2213.3373 -2213.3373 -3383.4107 3383.4107
2244 3.7987647e-16 -2213.3373 -2213.3373 -3383.4107 3383.4107
Loop time of 0.00212502 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33734704 -2213.33734704 -2213.33734704
Force two-norm initial, final = 0.00736475 0.00736475
Force max component initial, final = 0.000557859 0.000557859
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00187087 (88.0399)
Neigh time (%) = 0 (0)
Comm time (%) = 1.4782e-05 (0.695613)
Outpt time (%) = 0 (0)
Other time (%) = 0.000239372 (11.2644)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
1950 2293.0247 -2027.4287 -2027.4287 14233.349 -14233.349
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1950 2293.0247 -2027.4287 -2027.4287 14233.349 -14233.349
1960 2300.0331 -2027.7945 -2027.7945 14226.632 -14226.632
1970 2455.4983 -2037.8638 -2037.8638 14551.019 -14551.019
1980 2507.082 -2041.1655 -2041.1655 15111.17 -15111.17
1990 2363.0795 -2031.67 -2031.67 16304.241 -16304.241
2000 2362.8664 -2031.6502 -2031.6502 15501.034 -15501.034
Loop time of 0.122342 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.96912 Mbytes
Step Temp PotEng pe Press press
2000 2362.8664 -2031.6502 -2031.6502 15501.034 -15501.034
2021 2362.8664 -2213.2798 -2213.2798 12839.099 -12839.099
Loop time of 0.0521381 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2031.65019104 -2213.25849858 -2213.27981778
Force two-norm initial, final = 69.5086 0.442343
Force max component initial, final = 6.3003 0.046303
Final line search alpha, max atom move = 0.0625 0.00289393
Iterations, force evaluations = 21 46
Pair time (%) = 0.170954 (327.887)
Neigh time (%) = 0.00264692 (5.07675)
Comm time (%) = 0.000879526 (1.68692)
Outpt time (%) = 0.000330925 (0.634709)
Other time (%) = -0.122674 (-235.286)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2000 0 -2213.2565 -2213.2565 -3397.7829 3397.7829
2010 4.5847101e-10 -2213.2565 -2213.2565 -3397.7828 3397.7828
2020 5.026686e-09 -2213.2565 -2213.2565 -3397.782 3397.782
2030 2.4539827e-08 -2213.2565 -2213.2565 -3397.7786 3397.7786
2040 1.3178162e-07 -2213.2566 -2213.2566 -3397.7598 3397.7598
2050 5.1626655e-07 -2213.2568 -2213.2568 -3397.6912 3397.6912
2060 2.4088628e-06 -2213.2579 -2213.2579 -3397.3405 3397.3405
2070 8.0382135e-06 -2213.2614 -2213.2614 -3396.0937 3396.0937
2080 2.0313987e-05 -2213.2702 -2213.2702 -3390.4869 3390.4869
2090 3.5310658e-05 -2213.2841 -2213.2841 -3388.5985 3388.5985
2100 8.283289e-05 -2213.3212 -2213.3212 -3382.5162 3382.5162
2110 4.0266715e-06 -2213.3333 -2213.3333 -3379.75 3379.75
2120 1.290595e-06 -2213.3366 -2213.3366 -3383.3998 3383.3998
2130 1.0471954e-07 -2213.3367 -2213.3367 -3383.3657 3383.3657
2140 3.61988e-07 -2213.3369 -2213.3369 -3383.2341 3383.2341
2150 6.0850547e-07 -2213.3372 -2213.3372 -3383.1593 3383.1593
2160 1.650873e-09 -2213.3373 -2213.3373 -3383.3702 3383.3702
2170 1.6050754e-08 -2213.3373 -2213.3373 -3383.4375 3383.4375
2174 3.7997451e-08 -2213.3373 -2213.3373 -3383.4308 3383.4308
Loop time of 0.168255 on 1 procs for 174 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.25647364 -2213.33734403 -2213.3373482
Force two-norm initial, final = 0.728571 0.00800401
Force max component initial, final = 0.0742721 0.000718588
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 174 174
Pair time (%) = 0.154706 (91.9472)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00143385 (0.852188)
Outpt time (%) = 0.0011487 (0.682714)
Other time (%) = 0.0109668 (6.51795)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2174 0 -2213.3373 -2213.3373 -3383.4308 3383.4308
2175 4.4868499e-16 -2213.3373 -2213.3373 -3383.4308 3383.4308
Loop time of 0.002074 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3373482 -2213.3373482 -2213.3373482
Force two-norm initial, final = 0.00800401 0.00800401
Force max component initial, final = 0.000718588 0.000718588
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00186205 (89.7804)
Neigh time (%) = 0 (0)
Comm time (%) = 1.71661e-05 (0.827681)
Outpt time (%) = 0 (0)
Other time (%) = 0.000194788 (9.39188)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2000 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2010 2400.2431 -2027.7722 -2027.7722 15360.769 -15360.769
2020 2416.597 -2028.8316 -2028.8316 14994.246 -14994.246
2030 2417.5641 -2028.8963 -2028.8963 13885.17 -13885.17
2040 2381.7343 -2026.5496 -2026.5496 13521.836 -13521.836
2050 2374.8798 -2026.088 -2026.088 14323.437 -14323.437
Loop time of 0.122934 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.46503 Mbytes
Step Temp PotEng pe Press press
2050 2374.8798 -2026.088 -2026.088 14323.437 -14323.437
2070 2374.8798 -2213.2902 -2213.2902 12916.783 -12916.783
Loop time of 0.041471 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.08804744 -2213.26883404 -2213.29017544
Force two-norm initial, final = 69.3709 0.457325
Force max component initial, final = 7.15756 0.0722144
Final line search alpha, max atom move = 0.0576955 0.00416645
Iterations, force evaluations = 20 34
Pair time (%) = 0.160329 (386.605)
Neigh time (%) = 0.0033319 (8.03429)
Comm time (%) = 0.000814199 (1.9633)
Outpt time (%) = 0.00033927 (0.818089)
Other time (%) = -0.123343 (-297.421)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2050 0 -2213.2565 -2213.2565 -3397.7829 3397.7829
2060 4.5847098e-10 -2213.2565 -2213.2565 -3397.7828 3397.7828
2070 5.0266799e-09 -2213.2565 -2213.2565 -3397.782 3397.782
2080 2.4539611e-08 -2213.2565 -2213.2565 -3397.7786 3397.7786
2090 1.3177628e-07 -2213.2566 -2213.2566 -3397.7598 3397.7598
2100 5.161599e-07 -2213.2568 -2213.2568 -3397.6913 3397.6913
2110 2.4068685e-06 -2213.2579 -2213.2579 -3397.3406 3397.3406
2120 8.0052656e-06 -2213.2614 -2213.2614 -3396.0956 3396.0956
2130 2.0108998e-05 -2213.2702 -2213.2702 -3390.5131 3390.5131
2140 3.6251626e-05 -2213.2841 -2213.2841 -3388.6617 3388.6617
2150 8.7349525e-05 -2213.322 -2213.322 -3382.7187 3382.7187
2160 5.8041289e-06 -2213.3359 -2213.3359 -3383.7874 3383.7874
2170 3.2409514e-07 -2213.3361 -2213.3361 -3383.4114 3383.4114
2180 8.0165405e-07 -2213.3365 -2213.3365 -3383.3464 3383.3464
2190 1.9704515e-08 -2213.3371 -2213.3371 -3383.7976 3383.7976
2200 2.6704184e-08 -2213.3372 -2213.3372 -3383.3683 3383.3683
2210 1.1448863e-07 -2213.3373 -2213.3373 -3383.3287 3383.3287
2220 2.5379176e-08 -2213.3373 -2213.3373 -3383.463 3383.463
2221 2.9872913e-08 -2213.3373 -2213.3373 -3383.4185 3383.4185
Loop time of 0.166326 on 1 procs for 171 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.25647364 -2213.33733621 -2213.33733823
Force two-norm initial, final = 0.728571 0.00807355
Force max component initial, final = 0.0742721 0.000673506
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 171 171
Pair time (%) = 0.151996 (91.3842)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00137854 (0.828816)
Outpt time (%) = 0.00113368 (0.681601)
Other time (%) = 0.0118182 (7.10542)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2221 0 -2213.3373 -2213.3373 -3383.4185 3383.4185
2222 4.5651537e-16 -2213.3373 -2213.3373 -3383.4185 3383.4185
Loop time of 0.00206208 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33733823 -2213.33733823 -2213.33733823
Force two-norm initial, final = 0.00807355 0.00807355
Force max component initial, final = 0.000673506 0.000673506
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00186491 (90.4382)
Neigh time (%) = 0 (0)
Comm time (%) = 1.52588e-05 (0.73997)
Outpt time (%) = 0 (0)
Other time (%) = 0.000181913 (8.82183)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2050 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2060 2400.0608 -2027.7744 -2027.7744 15359.132 -15359.132
2070 2416.3695 -2028.8412 -2028.8412 14991.319 -14991.319
2080 2417.2935 -2028.911 -2028.911 13881.951 -13881.951
2090 2381.4038 -2026.5682 -2026.5682 13518.748 -13518.748
2100 2374.5485 -2026.1141 -2026.1141 14320.119 -14320.119
Loop time of 0.122899 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.96094 Mbytes
Step Temp PotEng pe Press press
2100 2374.5485 -2026.1141 -2026.1141 14320.119 -14320.119
2120 2374.5485 -2213.2888 -2213.2888 12916.272 -12916.272
Loop time of 0.0416689 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.11414338 -2213.26827303 -2213.28880437
Force two-norm initial, final = 69.3665 0.481723
Force max component initial, final = 7.15697 0.0941874
Final line search alpha, max atom move = 0.0508178 0.0047864
Iterations, force evaluations = 20 34
Pair time (%) = 0.160465 (385.095)
Neigh time (%) = 0.00334907 (8.03733)
Comm time (%) = 0.000825167 (1.98029)
Outpt time (%) = 0.000327826 (0.786739)
Other time (%) = -0.123298 (-295.9)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2100 0 -2213.2565 -2213.2565 -3397.7829 3397.7829
2110 4.5847096e-10 -2213.2565 -2213.2565 -3397.7828 3397.7828
2120 5.0266769e-09 -2213.2565 -2213.2565 -3397.782 3397.782
2130 2.4539502e-08 -2213.2565 -2213.2565 -3397.7786 3397.7786
2140 1.3177359e-07 -2213.2566 -2213.2566 -3397.7598 3397.7598
2150 5.1610662e-07 -2213.2568 -2213.2568 -3397.6913 3397.6913
2160 2.4059002e-06 -2213.2579 -2213.2579 -3397.3407 3397.3407
2170 7.9912417e-06 -2213.2614 -2213.2614 -3396.0965 3396.0965
2180 2.0107633e-05 -2213.2702 -2213.2702 -3390.5199 3390.5199
2190 3.6538169e-05 -2213.2842 -2213.2842 -3388.6813 3388.6813
2200 8.7372472e-05 -2213.3221 -2213.3221 -3382.7662 3382.7662
2210 5.7858714e-06 -2213.3359 -2213.3359 -3383.7649 3383.7649
2220 1.2170281e-06 -2213.3362 -2213.3362 -3383.3152 3383.3152
2230 1.2013307e-06 -2213.3365 -2213.3365 -3383.5003 3383.5003
2240 4.6820622e-07 -2213.3369 -2213.3369 -3382.7786 3382.7786
2250 7.5774667e-08 -2213.337 -2213.337 -3383.5726 3383.5726
2260 2.3535595e-07 -2213.3371 -2213.3371 -3383.4505 3383.4505
2270 5.798484e-07 -2213.3373 -2213.3373 -3383.6308 3383.6308
2274 6.244761e-08 -2213.3373 -2213.3373 -3383.445 3383.445
Loop time of 0.172787 on 1 procs for 174 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.25647364 -2213.33733409 -2213.33734135
Force two-norm initial, final = 0.728571 0.00947767
Force max component initial, final = 0.0742721 0.000962749
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 174 174
Pair time (%) = 0.155218 (89.8322)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00140882 (0.815348)
Outpt time (%) = 0.00116396 (0.673639)
Other time (%) = 0.0149958 (8.67879)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2274 0 -2213.3373 -2213.3373 -3383.445 3383.445
2280 2.2648106e-14 -2213.3373 -2213.3373 -3383.445 3383.445
2290 3.4834398e-13 -2213.3373 -2213.3373 -3383.445 3383.445
2300 2.2597552e-12 -2213.3373 -2213.3373 -3383.445 3383.445
2310 1.114891e-11 -2213.3373 -2213.3373 -3383.4449 3383.4449
2320 5.1016302e-11 -2213.3373 -2213.3373 -3383.4445 3383.4445
2330 2.1677661e-10 -2213.3373 -2213.3373 -3383.443 3383.443
2340 8.9008504e-10 -2213.3373 -2213.3373 -3383.4369 3383.4369
2342 1.1313236e-09 -2213.3373 -2213.3373 -3383.4347 3383.4347
Loop time of 0.0679119 on 1 procs for 68 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33734135 -2213.33734197 -2213.33734205
Force two-norm initial, final = 0.00947767 0.00859828
Force max component initial, final = 0.000962749 0.000826708
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 68 68
Pair time (%) = 0.0612743 (90.2262)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000558615 (0.822558)
Outpt time (%) = 0.000475883 (0.700737)
Other time (%) = 0.00560308 (8.25051)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2000 2362.8664 -2031.6502 -2031.6502 15501.034 -15501.034
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
2000 2362.8664 -2031.6502 -2031.6502 15501.034 -15501.034
2010 2409.2352 -2034.6764 -2034.6764 14624.806 -14624.806
2020 2402.5627 -2034.221 -2034.221 14088.058 -14088.058
2030 2315.7207 -2028.451 -2028.451 15229.751 -15229.751
2040 2325.3678 -2028.9845 -2028.9845 13918.476 -13918.476
2050 2250.442 -2023.802 -2023.802 12955.324 -12955.324
Loop time of 0.123916 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.96912 Mbytes
Step Temp PotEng pe Press press
2050 2250.442 -2023.802 -2023.802 12955.324 -12955.324
2070 2250.442 -2213.2721 -2213.2721 12069.702 -12069.702
Loop time of 0.050539 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2023.80198713 -2213.25373548 -2213.27206669
Force two-norm initial, final = 70.2811 0.38224
Force max component initial, final = 5.8956 0.0342368
Final line search alpha, max atom move = 0.0625 0.0021398
Iterations, force evaluations = 20 43
Pair time (%) = 0.229625 (454.352)
Neigh time (%) = 0.00330544 (6.54036)
Comm time (%) = 0.00144291 (2.85504)
Outpt time (%) = 0.000818253 (1.61905)
Other time (%) = -0.184653 (-365.366)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2050 0 -2213.2798 -2213.2798 -3389.2266 3389.2266
2060 1.6900025e-10 -2213.2798 -2213.2798 -3389.2266 3389.2266
2070 1.8529676e-09 -2213.2798 -2213.2798 -3389.2266 3389.2266
2080 9.0469986e-09 -2213.2798 -2213.2798 -3389.2269 3389.2269
2090 4.8612581e-08 -2213.2798 -2213.2798 -3389.2284 3389.2284
2100 1.9086108e-07 -2213.2799 -2213.2799 -3389.2338 3389.2338
2110 9.0080701e-07 -2213.2804 -2213.2804 -3389.259 3389.259
2120 3.1406973e-06 -2213.2818 -2213.2818 -3389.3189 3389.3189
2130 1.0738162e-05 -2213.2867 -2213.2867 -3389.1859 3389.1859
2140 2.6275731e-05 -2213.2976 -2213.2976 -3387.73 3387.73
2150 6.7713563e-05 -2213.326 -2213.326 -3384.1962 3384.1962
2160 1.2735184e-06 -2213.3367 -2213.3367 -3383.0822 3383.0822
2170 1.1943094e-07 -2213.337 -2213.337 -3383.4014 3383.4014
2180 2.9143651e-07 -2213.3372 -2213.3372 -3383.4552 3383.4552
2190 1.8018702e-08 -2213.3373 -2213.3373 -3383.7263 3383.7263
2200 3.6279029e-08 -2213.3374 -2213.3374 -3383.3516 3383.3516
2210 4.9774242e-09 -2213.3374 -2213.3374 -3383.4686 3383.4686
2211 6.0008988e-09 -2213.3374 -2213.3374 -3383.4556 3383.4556
Loop time of 0.16148 on 1 procs for 161 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.27981778 -2213.33737527 -2213.33737588
Force two-norm initial, final = 0.442343 0.00821885
Force max component initial, final = 0.046303 0.000681841
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 161 161
Pair time (%) = 0.143881 (89.1015)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00130844 (0.810281)
Outpt time (%) = 0.00107479 (0.665588)
Other time (%) = 0.0152156 (9.42262)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2211 0 -2213.3374 -2213.3374 -3383.4556 3383.4556
2212 4.7309525e-16 -2213.3374 -2213.3374 -3383.4556 3383.4556
Loop time of 0.00207686 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737588 -2213.33737588 -2213.33737588
Force two-norm initial, final = 0.00821885 0.00821885
Force max component initial, final = 0.000681841 0.000681841
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.001863 (89.7027)
Neigh time (%) = 0 (0)
Comm time (%) = 1.71661e-05 (0.826541)
Outpt time (%) = 0 (0)
Other time (%) = 0.000196695 (9.47078)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2050 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2060 2403.8429 -2027.7324 -2027.7324 15392.529 -15392.529
2070 2422.0943 -2028.6376 -2028.6376 15059.893 -15059.893
2080 2424.9659 -2028.5491 -2028.5491 13971.057 -13971.057
2090 2391.0266 -2026.0577 -2026.0577 13616.145 -13616.145
2100 2384.9607 -2025.3894 -2025.3894 14429.017 -14429.017
Loop time of 0.123546 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.46503 Mbytes
Step Temp PotEng pe Press press
2100 2384.9607 -2025.3894 -2025.3894 14429.017 -14429.017
2121 2384.9607 -2213.2998 -2213.2998 12992.24 -12992.24
Loop time of 0.0442801 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.38936107 -2213.28655768 -2213.29978928
Force two-norm initial, final = 69.4962 0.501882
Force max component initial, final = 7.17405 0.0831585
Final line search alpha, max atom move = 0.0900025 0.00748447
Iterations, force evaluations = 21 37
Pair time (%) = 0.163603 (369.474)
Neigh time (%) = 0.0033648 (7.59891)
Comm time (%) = 0.00084734 (1.91359)
Outpt time (%) = 0.000333071 (0.752191)
Other time (%) = -0.123868 (-279.738)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2100 0 -2213.2798 -2213.2798 -3389.2266 3389.2266
2110 1.6900037e-10 -2213.2798 -2213.2798 -3389.2266 3389.2266
2120 1.8529861e-09 -2213.2798 -2213.2798 -3389.2266 3389.2266
2130 9.0476597e-09 -2213.2798 -2213.2798 -3389.2269 3389.2269
2140 4.8628947e-08 -2213.2798 -2213.2798 -3389.2284 3389.2284
2150 1.9118869e-07 -2213.2799 -2213.2799 -3389.2338 3389.2338
2160 9.0698954e-07 -2213.2804 -2213.2804 -3389.2591 3389.2591
2170 3.2472598e-06 -2213.2818 -2213.2818 -3389.3194 3389.3194
2180 1.1991366e-05 -2213.2869 -2213.2869 -3389.166 3389.166
2190 2.7586261e-05 -2213.2982 -2213.2982 -3387.6543 3387.6543
2200 6.2851662e-05 -2213.3261 -2213.3261 -3384.1769 3384.1769
2210 9.8779149e-07 -2213.3367 -2213.3367 -3382.6029 3382.6029
2220 1.365031e-07 -2213.3371 -2213.3371 -3383.3243 3383.3243
2230 3.467619e-07 -2213.3373 -2213.3373 -3383.386 3383.386
2240 1.3358918e-08 -2213.3373 -2213.3373 -3383.3857 3383.3857
2250 1.3714322e-08 -2213.3374 -2213.3374 -3383.4523 3383.4523
2259 3.4055536e-08 -2213.3374 -2213.3374 -3383.3914 3383.3914
Loop time of 0.157412 on 1 procs for 159 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.27981778 -2213.33737349 -2213.33737676
Force two-norm initial, final = 0.442343 0.00696269
Force max component initial, final = 0.046303 0.000699804
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 159 159
Pair time (%) = 0.141752 (90.0517)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00131774 (0.837127)
Outpt time (%) = 0.00101471 (0.64462)
Other time (%) = 0.0133274 (8.46654)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2259 0 -2213.3374 -2213.3374 -3383.3914 3383.3914
2260 3.3953162e-16 -2213.3374 -2213.3374 -3383.3914 3383.3914
Loop time of 0.00220323 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737676 -2213.33737676 -2213.33737676
Force two-norm initial, final = 0.00696269 0.00696269
Force max component initial, final = 0.000699804 0.000699804
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00199699 (90.6395)
Neigh time (%) = 0 (0)
Comm time (%) = 1.69277e-05 (0.768315)
Outpt time (%) = 0 (0)
Other time (%) = 0.000189304 (8.59214)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2100 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2110 2403.537 -2027.7363 -2027.7363 15389.741 -15389.741
2120 2421.8017 -2028.6533 -2028.6533 15055.673 -15055.673
2130 2424.769 -2028.5686 -2028.5686 13968.193 -13968.193
2140 2391.0061 -2026.073 -2026.073 13616.639 -13616.639
2150 2385.3126 -2025.3992 -2025.3992 14433.496 -14433.496
Loop time of 0.123354 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.96094 Mbytes
Step Temp PotEng pe Press press
2150 2385.3126 -2025.3992 -2025.3992 14433.496 -14433.496
2171 2385.3126 -2213.2996 -2213.2996 12998.792 -12998.792
Loop time of 0.0450141 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.39919699 -2213.29040529 -2213.29958221
Force two-norm initial, final = 69.4977 0.539455
Force max component initial, final = 7.17415 0.0621745
Final line search alpha, max atom move = 0.0625 0.0038859
Iterations, force evaluations = 21 38
Pair time (%) = 0.16432 (365.042)
Neigh time (%) = 0.00334477 (7.4305)
Comm time (%) = 0.000859976 (1.91046)
Outpt time (%) = 0.000341177 (0.757933)
Other time (%) = -0.123852 (-275.141)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2150 0 -2213.2798 -2213.2798 -3389.2266 3389.2266
2160 1.6900042e-10 -2213.2798 -2213.2798 -3389.2266 3389.2266
2170 1.8529943e-09 -2213.2798 -2213.2798 -3389.2266 3389.2266
2180 9.0479499e-09 -2213.2798 -2213.2798 -3389.2269 3389.2269
2190 4.8636131e-08 -2213.2798 -2213.2798 -3389.2284 3389.2284
2200 1.9133236e-07 -2213.2799 -2213.2799 -3389.2338 3389.2338
2210 9.096879e-07 -2213.2804 -2213.2804 -3389.2591 3389.2591
2220 3.2924147e-06 -2213.2818 -2213.2818 -3389.3196 3389.3196
2230 1.223854e-05 -2213.287 -2213.287 -3389.1604 3389.1604
2240 2.7402302e-05 -2213.2982 -2213.2982 -3387.6607 3387.6607
2250 6.1318691e-05 -2213.3259 -2213.3259 -3384.2345 3384.2345
2260 1.4932058e-06 -2213.336 -2213.336 -3383.3259 3383.3259
2270 2.5495821e-07 -2213.3362 -2213.3362 -3383.2988 3383.2988
2280 7.8366655e-07 -2213.3366 -2213.3366 -3383.3694 3383.3694
2290 1.1909087e-06 -2213.3372 -2213.3372 -3383.1559 3383.1559
2300 1.5213089e-08 -2213.3373 -2213.3373 -3383.4676 3383.4676
2310 1.3040326e-07 -2213.3373 -2213.3373 -3383.4488 3383.4488
2317 1.8588558e-09 -2213.3374 -2213.3374 -3383.3954 3383.3954
Loop time of 0.163386 on 1 procs for 167 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.27981778 -2213.33734965 -2213.33735007
Force two-norm initial, final = 0.442343 0.00731504
Force max component initial, final = 0.046303 0.000590631
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 167 167
Pair time (%) = 0.148309 (90.7724)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00134015 (0.820235)
Outpt time (%) = 0.00107718 (0.659282)
Other time (%) = 0.0126593 (7.7481)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2317 0 -2213.3374 -2213.3374 -3383.3954 3383.3954
2318 3.7476585e-16 -2213.3374 -2213.3374 -3383.3954 3383.3954
Loop time of 0.00207591 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33735007 -2213.33735007 -2213.33735007
Force two-norm initial, final = 0.00731504 0.00731504
Force max component initial, final = 0.000590631 0.000590631
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00186396 (89.7898)
Neigh time (%) = 0 (0)
Comm time (%) = 1.69277e-05 (0.815436)
Outpt time (%) = 0 (0)
Other time (%) = 0.000195026 (9.39474)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2050 2250.442 -2023.802 -2023.802 12955.324 -12955.324
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
2050 2250.442 -2023.802 -2023.802 12955.324 -12955.324
2060 2322.3824 -2028.1449 -2028.1449 11959.605 -11959.605
2070 2355.1093 -2029.7148 -2029.7148 13402.637 -13402.637
2080 2352.859 -2028.8575 -2028.8575 15126.587 -15126.587
2090 2335.2325 -2026.8255 -2026.8255 16333.123 -16333.123
2100 2385.5796 -2029.0991 -2029.0991 15985.578 -15985.578
Loop time of 0.123085 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.96912 Mbytes
Step Temp PotEng pe Press press
2100 2385.5796 -2029.0991 -2029.0991 15985.578 -15985.578
2122 2385.5796 -2213.292 -2213.292 12997.144 -12997.144
Loop time of 0.055918 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2029.09912556 -2213.27505205 -2213.29197462
Force two-norm initial, final = 69.3124 0.371787
Force max component initial, final = 5.40145 0.0378451
Final line search alpha, max atom move = 0.0625 0.00236532
Iterations, force evaluations = 22 50
Pair time (%) = 0.175393 (313.661)
Neigh time (%) = 0.00265193 (4.74254)
Comm time (%) = 0.0008986 (1.607)
Outpt time (%) = 0.000331163 (0.592231)
Other time (%) = -0.123356 (-220.602)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2100 0 -2213.2721 -2213.2721 -3386.4848 3386.4848
2110 1.2619499e-10 -2213.2721 -2213.2721 -3386.4848 3386.4848
2120 1.3836801e-09 -2213.2721 -2213.2721 -3386.485 3386.485
2130 6.7567723e-09 -2213.2721 -2213.2721 -3386.4858 3386.4858
2140 3.633451e-08 -2213.2721 -2213.2721 -3386.49 3386.49
2150 1.4311138e-07 -2213.2722 -2213.2722 -3386.5052 3386.5052
2160 6.8527463e-07 -2213.2725 -2213.2725 -3386.5807 3386.5807
2170 2.5270196e-06 -2213.2736 -2213.2736 -3386.8186 3386.8186
2180 1.0582488e-05 -2213.2785 -2213.2785 -3387.4858 3387.4858
2190 3.1217564e-05 -2213.2915 -2213.2915 -3386.386 3386.386
2200 8.0095033e-05 -2213.3254 -2213.3254 -3385.0193 3385.0193
2210 6.3240884e-07 -2213.3358 -2213.3358 -3384.0136 3384.0136
2220 2.5669314e-07 -2213.3362 -2213.3362 -3384.251 3384.251
2230 1.1665049e-06 -2213.3368 -2213.3368 -3383.9765 3383.9765
2240 9.3653305e-09 -2213.3373 -2213.3373 -3383.3043 3383.3043
2250 9.534543e-09 -2213.3374 -2213.3374 -3383.2591 3383.2591
2260 3.550132e-08 -2213.3374 -2213.3374 -3383.312 3383.312
2267 1.7021365e-09 -2213.3374 -2213.3374 -3383.3813 3383.3813
Loop time of 0.161479 on 1 procs for 167 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.27206669 -2213.33737979 -2213.33738014
Force two-norm initial, final = 0.38224 0.00605238
Force max component initial, final = 0.0342368 0.000493678
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 167 167
Pair time (%) = 0.148478 (91.9487)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00133395 (0.826084)
Outpt time (%) = 0.00107241 (0.664115)
Other time (%) = 0.0105948 (6.56113)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2267 0 -2213.3374 -2213.3374 -3383.3813 3383.3813
2268 2.5655389e-16 -2213.3374 -2213.3374 -3383.3813 3383.3813
Loop time of 0.00207305 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738014 -2213.33738014 -2213.33738014
Force two-norm initial, final = 0.00605238 0.00605238
Force max component initial, final = 0.000493678 0.000493678
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.0018611 (89.7757)
Neigh time (%) = 0 (0)
Comm time (%) = 1.57356e-05 (0.759057)
Outpt time (%) = 0 (0)
Other time (%) = 0.000196218 (9.46521)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2100 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2110 2415.725 -2027.6055 -2027.6055 15496.569 -15496.569
2120 2441.7261 -2027.9894 -2027.9894 15288.321 -15288.321
2130 2452.9587 -2027.3177 -2027.3177 14291.578 -14291.578
2140 2427.8401 -2024.2163 -2024.2163 13996.297 -13996.297
2150 2426.9839 -2022.6895 -2022.6895 14879.153 -14879.153
Loop time of 0.123032 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.46503 Mbytes
Step Temp PotEng pe Press press
2150 2426.9839 -2022.6895 -2022.6895 14879.153 -14879.153
2174 2426.9839 -2213.2897 -2213.2897 13280.606 -13280.606
Loop time of 0.0559208 on 1 procs for 24 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2022.68951782 -2213.2795801 -2213.28972971
Force two-norm initial, final = 69.9986 0.295984
Force max component initial, final = 7.23922 0.0346455
Final line search alpha, max atom move = 0.046834 0.00162259
Iterations, force evaluations = 24 50
Pair time (%) = 0.174608 (312.241)
Neigh time (%) = 0.003335 (5.96379)
Comm time (%) = 0.000941277 (1.68323)
Outpt time (%) = 0.000324726 (0.580689)
Other time (%) = -0.123288 (-220.469)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2150 0 -2213.2721 -2213.2721 -3386.4848 3386.4848
2160 1.2619496e-10 -2213.2721 -2213.2721 -3386.4848 3386.4848
2170 1.3836764e-09 -2213.2721 -2213.2721 -3386.485 3386.485
2180 6.7566411e-09 -2213.2721 -2213.2721 -3386.4858 3386.4858
2190 3.6331265e-08 -2213.2721 -2213.2721 -3386.49 3386.49
2200 1.4304678e-07 -2213.2722 -2213.2722 -3386.5052 3386.5052
2210 6.8408453e-07 -2213.2725 -2213.2725 -3386.5806 3386.5806
2220 2.5085262e-06 -2213.2736 -2213.2736 -3386.818 3386.818
2230 1.0434866e-05 -2213.2785 -2213.2785 -3387.4836 3387.4836
2240 3.0748378e-05 -2213.2914 -2213.2914 -3386.4006 3386.4006
2250 8.016467e-05 -2213.3251 -2213.3251 -3385.0227 3385.0227
2260 4.7134156e-07 -2213.3363 -2213.3363 -3384.162 3384.162
2270 3.6310345e-08 -2213.337 -2213.337 -3383.3793 3383.3793
2280 2.0526498e-08 -2213.3371 -2213.3371 -3383.9189 3383.9189
2290 1.6362991e-07 -2213.3372 -2213.3372 -3383.5548 3383.5548
2300 3.245315e-07 -2213.3374 -2213.3374 -3383.2409 3383.2409
2307 3.4301155e-08 -2213.3374 -2213.3374 -3383.3637 3383.3637
Loop time of 0.152831 on 1 procs for 157 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.27206669 -2213.33737956 -2213.3373831
Force two-norm initial, final = 0.38224 0.0045992
Force max component initial, final = 0.0342368 0.000452207
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 157 157
Pair time (%) = 0.139705 (91.4118)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00127816 (0.836325)
Outpt time (%) = 0.00100088 (0.654895)
Other time (%) = 0.0108464 (7.09698)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2307 0 -2213.3374 -2213.3374 -3383.3637 3383.3637
2308 1.4814652e-16 -2213.3374 -2213.3374 -3383.3637 3383.3637
Loop time of 0.00214601 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3373831 -2213.3373831 -2213.3373831
Force two-norm initial, final = 0.0045992 0.0045992
Force max component initial, final = 0.000452207 0.000452207
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00186992 (87.1348)
Neigh time (%) = 0 (0)
Comm time (%) = 1.62125e-05 (0.755472)
Outpt time (%) = 0 (0)
Other time (%) = 0.000259876 (12.1098)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2150 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2160 2419.1811 -2027.5633 -2027.5633 15527.748 -15527.748
2170 2445.4404 -2027.8103 -2027.8103 15339.259 -15339.259
2180 2455.8862 -2027.0763 -2027.0763 14332.049 -14332.049
2190 2429.0256 -2024.0014 -2024.0014 14002.211 -14002.211
2200 2424.4775 -2022.5147 -2022.5147 14844.243 -14844.243
Loop time of 0.124577 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.96094 Mbytes
Step Temp PotEng pe Press press
2200 2424.4775 -2022.5147 -2022.5147 14844.243 -14844.243
2222 2424.4775 -2213.2777 -2213.2777 13268.4 -13268.4
Loop time of 0.0476351 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2022.51465738 -2213.2608462 -2213.27772946
Force two-norm initial, final = 69.9953 0.513608
Force max component initial, final = 7.23974 0.122736
Final line search alpha, max atom move = 0.113866 0.0139755
Iterations, force evaluations = 22 40
Pair time (%) = 0.167874 (352.417)
Neigh time (%) = 0.0034039 (7.14579)
Comm time (%) = 0.000884771 (1.85739)
Outpt time (%) = 0.000347853 (0.730245)
Other time (%) = -0.124876 (-262.15)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2200 0 -2213.2721 -2213.2721 -3386.4848 3386.4848
2210 1.2619507e-10 -2213.2721 -2213.2721 -3386.4848 3386.4848
2220 1.3836923e-09 -2213.2721 -2213.2721 -3386.485 3386.485
2230 6.7572086e-09 -2213.2721 -2213.2721 -3386.4858 3386.4858
2240 3.6345317e-08 -2213.2721 -2213.2721 -3386.49 3386.49
2250 1.4332831e-07 -2213.2722 -2213.2722 -3386.5052 3386.5052
2260 6.8942227e-07 -2213.2725 -2213.2725 -3386.5809 3386.5809
2270 2.6017718e-06 -2213.2736 -2213.2736 -3386.821 3386.821
2280 1.1583648e-05 -2213.2787 -2213.2787 -3387.4955 3387.4955
2290 3.1499479e-05 -2213.292 -2213.292 -3386.3363 3386.3363
2300 7.6053655e-05 -2213.3252 -2213.3252 -3385.0828 3385.0828
2310 4.7476421e-07 -2213.336 -2213.336 -3384.575 3384.575
2320 2.2061915e-07 -2213.3363 -2213.3363 -3384.2112 3384.2112
2330 9.0951621e-07 -2213.3368 -2213.3368 -3384.0431 3384.0431
2340 9.0402557e-07 -2213.3373 -2213.3373 -3383.2363 3383.2363
2350 1.0006929e-08 -2213.3373 -2213.3373 -3383.1938 3383.1938
2357 3.996193e-08 -2213.3374 -2213.3374 -3383.2477 3383.2477
Loop time of 0.154386 on 1 procs for 157 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.27206669 -2213.33735416 -2213.33735854
Force two-norm initial, final = 0.38224 0.00931639
Force max component initial, final = 0.0342368 0.000762579
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 157 157
Pair time (%) = 0.139967 (90.6602)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0012579 (0.814773)
Outpt time (%) = 0.00101399 (0.656791)
Other time (%) = 0.0121474 (7.86822)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2357 0 -2213.3374 -2213.3374 -3383.2477 3383.2477
2358 6.0788519e-16 -2213.3374 -2213.3374 -3383.2477 3383.2477
Loop time of 0.00209785 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33735854 -2213.33735854 -2213.33735854
Force two-norm initial, final = 0.00931639 0.00931639
Force max component initial, final = 0.000762579 0.000762579
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00188303 (89.7602)
Neigh time (%) = 0 (0)
Comm time (%) = 1.5974e-05 (0.76145)
Outpt time (%) = 0 (0)
Other time (%) = 0.000198841 (9.47835)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2100 2385.5796 -2029.0991 -2029.0991 15985.578 -15985.578
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
2100 2385.5796 -2029.0991 -2029.0991 15985.578 -15985.578
2110 2415.543 -2029.9876 -2029.9876 15159.682 -15159.682
2120 2421.7824 -2029.4071 -2029.4071 16222.761 -16222.761
2130 2481.4588 -2032.4802 -2032.4802 16828.036 -16828.036
2140 2431.5469 -2028.4818 -2028.4818 15648.744 -15648.744
2150 2414.5106 -2026.7926 -2026.7926 15510.61 -15510.61
Loop time of 0.122815 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.96912 Mbytes
Step Temp PotEng pe Press press
2150 2414.5106 -2026.7926 -2026.7926 15510.61 -15510.61
2169 2414.5106 -2213.2067 -2213.2067 13190.116 -13190.116
Loop time of 0.0418558 on 1 procs for 19 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.79256051 -2213.18635199 -2213.20674529
Force two-norm initial, final = 72.2024 0.789627
Force max component initial, final = 7.44818 0.123951
Final line search alpha, max atom move = 0.0503306 0.00623852
Iterations, force evaluations = 19 34
Pair time (%) = 0.160631 (383.772)
Neigh time (%) = 0.00333023 (7.95644)
Comm time (%) = 0.000808716 (1.93215)
Outpt time (%) = 0.000338793 (0.809428)
Other time (%) = -0.123253 (-294.47)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2150 0 -2213.292 -2213.292 -3387.1767 3387.1767
2160 1.193873e-10 -2213.292 -2213.292 -3387.1767 3387.1767
2170 1.3090177e-09 -2213.292 -2213.292 -3387.1767 3387.1767
2180 6.3917469e-09 -2213.292 -2213.292 -3387.1767 3387.1767
2190 3.4359311e-08 -2213.292 -2213.292 -3387.177 3387.177
2200 1.351457e-07 -2213.2921 -2213.2921 -3387.178 3387.178
2210 6.4302944e-07 -2213.2924 -2213.2924 -3387.1824 3387.1824
2220 2.3271548e-06 -2213.2934 -2213.2934 -3387.1905 3387.1905
2230 9.6361953e-06 -2213.2976 -2213.2976 -3387.1423 3387.1423
2240 2.8026584e-05 -2213.3086 -2213.3086 -3386.7383 3386.7383
2250 4.3576243e-05 -2213.3288 -2213.3288 -3384.1518 3384.1518
2260 1.3053338e-06 -2213.3369 -2213.3369 -3383.4383 3383.4383
2270 7.0519677e-07 -2213.3372 -2213.3372 -3383.3322 3383.3322
2280 6.1322853e-07 -2213.3373 -2213.3373 -3383.3735 3383.3735
2290 8.7775352e-08 -2213.3374 -2213.3374 -3383.4115 3383.4115
2300 7.9736205e-08 -2213.3374 -2213.3374 -3383.4676 3383.4676
2310 2.1113344e-08 -2213.3374 -2213.3374 -3383.4266 3383.4266
2320 3.4838722e-08 -2213.3374 -2213.3374 -3383.3293 3383.3293
2330 2.8743339e-10 -2213.3374 -2213.3374 -3383.3823 3383.3823
2334 1.0745856e-09 -2213.3374 -2213.3374 -3383.3886 3383.3886
Loop time of 0.178536 on 1 procs for 184 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.29197462 -2213.33738706 -2213.33738717
Force two-norm initial, final = 0.371787 0.00309473
Force max component initial, final = 0.0378451 0.000268857
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 184 184
Pair time (%) = 0.16358 (91.6231)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00146556 (0.820875)
Outpt time (%) = 0.0012064 (0.675716)
Other time (%) = 0.0122838 (6.88029)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2334 0 -2213.3374 -2213.3374 -3383.3886 3383.3886
2340 2.4147529e-15 -2213.3374 -2213.3374 -3383.3886 3383.3886
2350 3.7139676e-14 -2213.3374 -2213.3374 -3383.3886 3383.3886
2360 2.4088391e-13 -2213.3374 -2213.3374 -3383.3886 3383.3886
2370 1.187456e-12 -2213.3374 -2213.3374 -3383.3886 3383.3886
2380 5.4103512e-12 -2213.3374 -2213.3374 -3383.3886 3383.3886
2390 2.2619479e-11 -2213.3374 -2213.3374 -3383.3888 3383.3888
2400 8.5835805e-11 -2213.3374 -2213.3374 -3383.3897 3383.3897
2410 2.3182362e-10 -2213.3374 -2213.3374 -3383.3924 3383.3924
2420 4.8730869e-10 -2213.3374 -2213.3374 -3383.3961 3383.3961
2430 1.3635113e-09 -2213.3374 -2213.3374 -3383.394 3383.394
2440 1.2786287e-09 -2213.3374 -2213.3374 -3383.3994 3383.3994
2450 1.5957364e-11 -2213.3374 -2213.3374 -3383.3937 3383.3937
2460 4.6272191e-11 -2213.3374 -2213.3374 -3383.3938 3383.3938
2470 3.4563308e-12 -2213.3374 -2213.3374 -3383.3943 3383.3943
2480 1.1588634e-12 -2213.3374 -2213.3374 -3383.3956 3383.3956
2490 1.5332069e-12 -2213.3374 -2213.3374 -3383.395 3383.395
2500 2.5791982e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946
2510 1.3364047e-13 -2213.3374 -2213.3374 -3383.3943 3383.3943
2520 3.7122387e-15 -2213.3374 -2213.3374 -3383.3945 3383.3945
2530 2.132613e-14 -2213.3374 -2213.3374 -3383.3947 3383.3947
2534 6.4389546e-14 -2213.3374 -2213.3374 -3383.3946 3383.3946
Loop time of 0.193662 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2213.33738717 -2213.3373891 -2213.3373891
Force two-norm initial, final = 0.00309473 1.34842e-05
Force max component initial, final = 0.000268857 1.05826e-06
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.176456 (91.1155)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00161624 (0.834568)
Outpt time (%) = 0.0014112 (0.728692)
Other time (%) = 0.0141785 (7.32127)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2150 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2160 2406.0886 -2027.7051 -2027.7051 15412.767 -15412.767
2170 2424.7323 -2028.5202 -2028.5202 15094.69 -15094.69
2180 2427.7141 -2028.3777 -2028.3777 14005.213 -14005.213
2190 2393.665 -2025.8654 -2025.8654 13639.53 -13639.53
2200 2386.5617 -2025.1573 -2025.1573 14442.222 -14442.222
Loop time of 0.123246 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.46503 Mbytes
Step Temp PotEng pe Press press
2200 2386.5617 -2025.1573 -2025.1573 14442.222 -14442.222
2221 2386.5617 -2213.2835 -2213.2835 13006.523 -13006.523
Loop time of 0.0455198 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.15730522 -2213.27129763 -2213.28349281
Force two-norm initial, final = 69.5257 0.47391
Force max component initial, final = 7.1783 0.0556212
Final line search alpha, max atom move = 0.0591738 0.00329132
Iterations, force evaluations = 21 38
Pair time (%) = 0.339175 (745.114)
Neigh time (%) = 0.00335741 (7.37571)
Comm time (%) = 0.00245118 (5.38487)
Outpt time (%) = 0.00174332 (3.8298)
Other time (%) = -0.301207 (-661.705)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2200 0 -2213.292 -2213.292 -3387.1767 3387.1767
2210 1.1938735e-10 -2213.292 -2213.292 -3387.1767 3387.1767
2220 1.3090257e-09 -2213.292 -2213.292 -3387.1767 3387.1767
2230 6.3920316e-09 -2213.292 -2213.292 -3387.1767 3387.1767
2240 3.4366346e-08 -2213.292 -2213.292 -3387.177 3387.177
2250 1.3528539e-07 -2213.2921 -2213.2921 -3387.178 3387.178
2260 6.4556953e-07 -2213.2924 -2213.2924 -3387.1824 3387.1824
2270 2.3637076e-06 -2213.2934 -2213.2934 -3387.1905 3387.1905
2280 9.5120778e-06 -2213.2976 -2213.2976 -3387.1416 3387.1416
2290 2.5539196e-05 -2213.308 -2213.308 -3386.7792 3386.7792
2300 4.7809405e-05 -2213.3289 -2213.3289 -3384.1922 3384.1922
2310 9.6971897e-07 -2213.3368 -2213.3368 -3383.4733 3383.4733
2320 2.404899e-07 -2213.3371 -2213.3371 -3383.3974 3383.3974
2330 4.3350157e-07 -2213.3373 -2213.3373 -3383.3434 3383.3434
2340 6.912832e-08 -2213.3373 -2213.3373 -3383.4095 3383.4095
2350 1.9980596e-08 -2213.3373 -2213.3373 -3383.3783 3383.3783
2360 7.4493782e-08 -2213.3374 -2213.3374 -3383.4059 3383.4059
2363 8.6849589e-08 -2213.3374 -2213.3374 -3383.3753 3383.3753
Loop time of 0.158803 on 1 procs for 163 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.29197462 -2213.33737003 -2213.33737391
Force two-norm initial, final = 0.371787 0.00660875
Force max component initial, final = 0.0378451 0.000564764
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 163 163
Pair time (%) = 0.145029 (91.3264)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00130749 (0.823339)
Outpt time (%) = 0.00108767 (0.684915)
Other time (%) = 0.0113788 (7.16533)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2363 0 -2213.3374 -2213.3374 -3383.3753 3383.3753
2364 3.0588986e-16 -2213.3374 -2213.3374 -3383.3753 3383.3753
Loop time of 0.00207591 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737391 -2213.33737391 -2213.33737391
Force two-norm initial, final = 0.00660875 0.00660875
Force max component initial, final = 0.000564764 0.000564764
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00185561 (89.3878)
Neigh time (%) = 0 (0)
Comm time (%) = 1.4782e-05 (0.712071)
Outpt time (%) = 0 (0)
Other time (%) = 0.000205517 (9.90008)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2200 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2210 2402.6055 -2027.7451 -2027.7451 15381.779 -15381.779
2220 2419.8995 -2028.7057 -2028.7057 15034.948 -15034.948
2230 2421.7035 -2028.6858 -2028.6858 13934.06 -13934.06
2240 2386.614 -2026.2708 -2026.2708 13570.06 -13570.06
2250 2379.6904 -2025.7081 -2025.7081 14372.392 -14372.392
Loop time of 0.123255 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.96094 Mbytes
Step Temp PotEng pe Press press
2250 2379.6904 -2025.7081 -2025.7081 14372.392 -14372.392
2270 2379.6904 -2213.2812 -2213.2812 12953.163 -12953.163
Loop time of 0.0414691 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.7080663 -2213.26179643 -2213.2811526
Force two-norm initial, final = 69.4345 0.813462
Force max component initial, final = 7.16608 0.104009
Final line search alpha, max atom move = 0.0337869 0.00351414
Iterations, force evaluations = 20 34
Pair time (%) = 0.160645 (387.384)
Neigh time (%) = 0.00334024 (8.05478)
Comm time (%) = 0.000812531 (1.95936)
Outpt time (%) = 0.000329971 (0.795704)
Other time (%) = -0.123658 (-298.194)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2250 0 -2213.292 -2213.292 -3387.1767 3387.1767
2260 1.1938743e-10 -2213.292 -2213.292 -3387.1767 3387.1767
2270 1.309038e-09 -2213.292 -2213.292 -3387.1767 3387.1767
2280 6.3924685e-09 -2213.292 -2213.292 -3387.1767 3387.1767
2290 3.4377186e-08 -2213.292 -2213.292 -3387.177 3387.177
2300 1.3550425e-07 -2213.2921 -2213.2921 -3387.178 3387.178
2310 6.498651e-07 -2213.2924 -2213.2924 -3387.1824 3387.1824
2320 2.4507199e-06 -2213.2934 -2213.2934 -3387.1905 3387.1905
2330 1.127818e-05 -2213.2978 -2213.2978 -3387.1366 3387.1366
2340 2.6670445e-05 -2213.3087 -2213.3087 -3386.7338 3386.7338
2350 3.9925282e-05 -2213.3285 -2213.3285 -3384.1544 3384.1544
2360 1.3032933e-06 -2213.335 -2213.335 -3383.8153 3383.8153
2370 4.7764585e-07 -2213.3354 -2213.3354 -3383.6718 3383.6718
2380 1.8523149e-06 -2213.3363 -2213.3363 -3383.4643 3383.4643
2390 5.747515e-08 -2213.337 -2213.337 -3383.4175 3383.4175
2400 2.1888728e-08 -2213.337 -2213.337 -3383.4316 3383.4316
2410 2.1059964e-07 -2213.3371 -2213.3371 -3383.4081 3383.4081
2420 4.1496635e-07 -2213.3373 -2213.3373 -3383.4214 3383.4214
2430 9.5764019e-10 -2213.3374 -2213.3374 -3383.4055 3383.4055
Loop time of 0.175576 on 1 procs for 180 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.29197462 -2213.3373798 -2213.33738
Force two-norm initial, final = 0.371787 0.00564333
Force max component initial, final = 0.0378451 0.000598917
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 180 180
Pair time (%) = 0.160074 (91.1705)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00145268 (0.827382)
Outpt time (%) = 0.00113511 (0.646507)
Other time (%) = 0.0129147 (7.3556)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2430 0 -2213.3374 -2213.3374 -3383.4055 3383.4055
2431 2.2304726e-16 -2213.3374 -2213.3374 -3383.4055 3383.4055
Loop time of 0.00207591 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738 -2213.33738 -2213.33738
Force two-norm initial, final = 0.00564333 0.00564333
Force max component initial, final = 0.000598917 0.000598917
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00186396 (89.7898)
Neigh time (%) = 0 (0)
Comm time (%) = 1.66893e-05 (0.803951)
Outpt time (%) = 0 (0)
Other time (%) = 0.000195265 (9.40622)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2150 2414.5106 -2026.7926 -2026.7926 15510.61 -15510.61
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
2150 2414.5106 -2026.7926 -2026.7926 15510.61 -15510.61
2160 2469.9548 -2030.3666 -2030.3666 15720.021 -15720.021
2170 2453.1471 -2029.2491 -2029.2491 16693.736 -16693.736
2180 2410.8238 -2026.5217 -2026.5217 15741.647 -15741.647
2190 2405.4164 -2026.2365 -2026.2365 15347.817 -15347.817
2200 2426.2043 -2027.6936 -2027.6936 15565.043 -15565.043
Loop time of 0.122801 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.96912 Mbytes
Step Temp PotEng pe Press press
2200 2426.2043 -2027.6936 -2027.6936 15565.043 -15565.043
2220 2426.2043 -2213.2824 -2213.2824 13273.512 -13273.512
Loop time of 0.0499771 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.69361648 -2213.27182932 -2213.28238469
Force two-norm initial, final = 68.8758 0.434228
Force max component initial, final = 6.14527 0.0418507
Final line search alpha, max atom move = 0.0625 0.00261567
Iterations, force evaluations = 20 43
Pair time (%) = 0.168593 (337.34)
Neigh time (%) = 0.00332212 (6.6473)
Comm time (%) = 0.000883341 (1.76749)
Outpt time (%) = 0.000329733 (0.659768)
Other time (%) = -0.123151 (-246.415)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2200 0 -2213.2067 -2213.2067 -3392.9048 3392.9048
2210 5.3853544e-10 -2213.2067 -2213.2067 -3392.9048 3392.9048
2220 5.9047214e-09 -2213.2067 -2213.2067 -3392.905 3392.905
2230 2.8831095e-08 -2213.2068 -2213.2068 -3392.9061 3392.9061
2240 1.5496231e-07 -2213.2068 -2213.2068 -3392.9117 3392.9117
2250 6.0913993e-07 -2213.2071 -2213.2071 -3392.9319 3392.9319
2260 2.8896317e-06 -2213.2085 -2213.2085 -3393.0318 3393.0318
2270 1.0272151e-05 -2213.2131 -2213.2131 -3393.343 3393.343
2280 3.5787966e-05 -2213.2288 -2213.2288 -3394.1287 3394.1287
2290 5.6994771e-05 -2213.2512 -2213.2512 -3392.9159 3392.9159
2300 0.00013660745 -2213.3123 -2213.3123 -3385.3007 3385.3007
2310 1.1824437e-06 -2213.336 -2213.336 -3382.8605 3382.8605
2320 2.5781388e-07 -2213.3369 -2213.3369 -3383.2597 3383.2597
2330 3.8384399e-07 -2213.337 -2213.337 -3383.291 3383.291
2340 9.8641249e-07 -2213.3373 -2213.3373 -3383.1884 3383.1884
2350 2.7104011e-08 -2213.3374 -2213.3374 -3383.5201 3383.5201
2360 4.5355602e-09 -2213.3374 -2213.3374 -3383.3896 3383.3896
2370 8.5959099e-09 -2213.3374 -2213.3374 -3383.4643 3383.4643
2378 2.1963518e-08 -2213.3374 -2213.3374 -3383.378 3383.378
Loop time of 0.172819 on 1 procs for 178 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.20674529 -2213.3373789 -2213.3373807
Force two-norm initial, final = 0.789627 0.00754666
Force max component initial, final = 0.123951 0.000719881
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 178 178
Pair time (%) = 0.15847 (91.6972)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00141191 (0.816991)
Outpt time (%) = 0.0011487 (0.664685)
Other time (%) = 0.0117881 (6.82109)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2378 0 -2213.3374 -2213.3374 -3383.378 3383.378
2380 1.5954942e-15 -2213.3374 -2213.3374 -3383.378 3383.378
2390 8.3713535e-14 -2213.3374 -2213.3374 -3383.378 3383.378
2400 7.8503919e-13 -2213.3374 -2213.3374 -3383.378 3383.378
2410 3.6263604e-12 -2213.3374 -2213.3374 -3383.378 3383.378
2420 1.9254519e-11 -2213.3374 -2213.3374 -3383.3782 3383.3782
2430 7.3535035e-11 -2213.3374 -2213.3374 -3383.3788 3383.3788
2440 3.3312219e-10 -2213.3374 -2213.3374 -3383.3818 3383.3818
2450 9.5996075e-10 -2213.3374 -2213.3374 -3383.3911 3383.3911
2460 1.640382e-09 -2213.3374 -2213.3374 -3383.416 3383.416
2470 4.1521106e-09 -2213.3374 -2213.3374 -3383.3949 3383.3949
2480 7.3099268e-09 -2213.3374 -2213.3374 -3383.3737 3383.3737
2490 1.4225641e-09 -2213.3374 -2213.3374 -3383.3738 3383.3738
2500 1.192537e-08 -2213.3374 -2213.3374 -3383.3455 3383.3455
2510 1.1724264e-10 -2213.3374 -2213.3374 -3383.401 3383.401
2520 1.1339096e-11 -2213.3374 -2213.3374 -3383.3917 3383.3917
2530 3.7502241e-12 -2213.3374 -2213.3374 -3383.3968 3383.3968
2540 6.5879011e-11 -2213.3374 -2213.3374 -3383.3947 3383.3947
2550 6.3162747e-14 -2213.3374 -2213.3374 -3383.3946 3383.3946
2560 5.4902525e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946
2570 1.9907131e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946
2578 8.0855462e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946
Loop time of 0.198219 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2213.3373807 -2213.3373891 -2213.3373891
Force two-norm initial, final = 0.00754666 0.000170343
Force max component initial, final = 0.000719881 1.28215e-05
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.177286 (89.4395)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00163484 (0.824763)
Outpt time (%) = 0.00142908 (0.720961)
Other time (%) = 0.017869 (9.01478)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2200 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2210 2398.5459 -2027.7917 -2027.7917 15345.681 -15345.681
2220 2414.2047 -2028.9222 -2028.9222 14964.857 -14964.857
2230 2414.5078 -2029.0488 -2029.0488 13849.296 -13849.296
2240 2378.0122 -2026.7552 -2026.7552 13485.014 -13485.014
2250 2371.0505 -2026.3744 -2026.3744 14284.098 -14284.098
Loop time of 0.123185 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.46503 Mbytes
Step Temp PotEng pe Press press
2250 2371.0505 -2026.3744 -2026.3744 14284.098 -14284.098
2270 2371.0505 -2213.2704 -2213.2704 12889.926 -12889.926
Loop time of 0.0414369 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.37440948 -2213.25531616 -2213.27039945
Force two-norm initial, final = 69.3215 0.663706
Force max component initial, final = 7.15098 0.0613998
Final line search alpha, max atom move = 0.125 0.00767497
Iterations, force evaluations = 20 34
Pair time (%) = 0.335953 (810.757)
Neigh time (%) = 0.00332689 (8.02881)
Comm time (%) = 0.00243974 (5.88784)
Outpt time (%) = 0.00176907 (4.2693)
Other time (%) = -0.302051 (-728.943)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2250 0 -2213.2067 -2213.2067 -3392.9048 3392.9048
2260 5.3853586e-10 -2213.2067 -2213.2067 -3392.9048 3392.9048
2270 5.9047863e-09 -2213.2067 -2213.2067 -3392.905 3392.905
2280 2.8833412e-08 -2213.2068 -2213.2068 -3392.9061 3392.9061
2290 1.5501967e-07 -2213.2068 -2213.2068 -3392.9117 3392.9117
2300 6.1028681e-07 -2213.2071 -2213.2071 -3392.9319 3392.9319
2310 2.9111672e-06 -2213.2085 -2213.2085 -3393.032 3393.032
2320 1.0634859e-05 -2213.2131 -2213.2131 -3393.3468 3393.3468
2330 3.9144757e-05 -2213.2294 -2213.2294 -3394.1405 3394.1405
2340 5.5288309e-05 -2213.2515 -2213.2515 -3392.8779 3392.8779
2350 0.00012645199 -2213.311 -2213.311 -3385.2935 3385.2935
2360 1.556525e-06 -2213.3357 -2213.3357 -3382.6571 3382.6571
2370 3.3179027e-07 -2213.3367 -2213.3367 -3383.1791 3383.1791
2380 4.6668485e-07 -2213.337 -2213.337 -3383.3196 3383.3196
2390 5.0391302e-08 -2213.3372 -2213.3372 -3383.3706 3383.3706
2400 1.0127341e-08 -2213.3372 -2213.3372 -3383.3783 3383.3783
2410 8.4554488e-08 -2213.3373 -2213.3373 -3383.388 3383.388
2414 1.0298298e-07 -2213.3373 -2213.3373 -3383.3908 3383.3908
Loop time of 0.160107 on 1 procs for 164 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.20674529 -2213.33732327 -2213.33733081
Force two-norm initial, final = 0.789627 0.00929005
Force max component initial, final = 0.123951 0.000979788
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 164 164
Pair time (%) = 0.146137 (91.2742)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0013144 (0.820951)
Outpt time (%) = 0.00107384 (0.670699)
Other time (%) = 0.0115824 (7.23414)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2414 0 -2213.3373 -2213.3373 -3383.3908 3383.3908
2415 6.0445296e-16 -2213.3373 -2213.3373 -3383.3908 3383.3908
Loop time of 0.00207496 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33733081 -2213.33733081 -2213.33733081
Force two-norm initial, final = 0.00929005 0.00929005
Force max component initial, final = 0.000979788 0.000979788
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.001858 (89.5438)
Neigh time (%) = 0 (0)
Comm time (%) = 1.52588e-05 (0.735379)
Outpt time (%) = 0 (0)
Other time (%) = 0.000201702 (9.72079)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2250 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2260 2399.0137 -2027.7863 -2027.7863 15349.845 -15349.845
2270 2414.8514 -2028.8973 -2028.8973 14972.859 -14972.859
2280 2415.3074 -2029.0075 -2029.0075 13858.776 -13858.776
2290 2378.9342 -2026.7012 -2026.7012 13494.097 -13494.097
2300 2371.9253 -2026.302 -2026.302 14292.923 -14292.923
Loop time of 0.123159 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.96094 Mbytes
Step Temp PotEng pe Press press
2300 2371.9253 -2026.302 -2026.302 14292.923 -14292.923
2320 2371.9253 -2213.2888 -2213.2888 12895.527 -12895.527
Loop time of 0.041436 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.30197347 -2213.26979965 -2213.2888478
Force two-norm initial, final = 69.3333 0.438112
Force max component initial, final = 7.15258 0.0498683
Final line search alpha, max atom move = 0.0625 0.00311677
Iterations, force evaluations = 20 34
Pair time (%) = 0.160496 (387.336)
Neigh time (%) = 0.00334501 (8.07273)
Comm time (%) = 0.000819206 (1.97704)
Outpt time (%) = 0.000339746 (0.819932)
Other time (%) = -0.123564 (-298.205)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2300 0 -2213.2067 -2213.2067 -3392.9048 3392.9048
2310 5.3853547e-10 -2213.2067 -2213.2067 -3392.9048 3392.9048
2320 5.9047261e-09 -2213.2067 -2213.2067 -3392.905 3392.905
2330 2.8831263e-08 -2213.2068 -2213.2068 -3392.9061 3392.9061
2340 1.5496646e-07 -2213.2068 -2213.2068 -3392.9117 3392.9117
2350 6.0922221e-07 -2213.2071 -2213.2071 -3392.9319 3392.9319
2360 2.8911097e-06 -2213.2085 -2213.2085 -3393.0318 3393.0318
2370 1.0292526e-05 -2213.2131 -2213.2131 -3393.3433 3393.3433
2380 3.5764371e-05 -2213.2288 -2213.2288 -3394.1291 3394.1291
2390 5.7564588e-05 -2213.2512 -2213.2512 -3392.9205 3392.9205
2400 0.00014614202 -2213.3137 -2213.3137 -3385.2698 3385.2698
2410 1.2376993e-06 -2213.3359 -2213.3359 -3382.8351 3382.8351
2420 1.8603875e-07 -2213.3367 -2213.3367 -3383.1862 3383.1862
2430 4.620807e-07 -2213.3369 -2213.3369 -3383.3414 3383.3414
2440 5.6491736e-08 -2213.3372 -2213.3372 -3383.5193 3383.5193
2450 1.6781914e-08 -2213.3373 -2213.3373 -3383.3626 3383.3626
2460 8.1836349e-08 -2213.3373 -2213.3373 -3383.3956 3383.3956
2470 5.2935375e-11 -2213.3373 -2213.3373 -3383.4214 3383.4214
2478 4.9277571e-09 -2213.3373 -2213.3373 -3383.4072 3383.4072
Loop time of 0.173741 on 1 procs for 178 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.20674529 -2213.3373266 -2213.33732728
Force two-norm initial, final = 0.789627 0.00961353
Force max component initial, final = 0.123951 0.000815805
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 178 178
Pair time (%) = 0.15853 (91.2449)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00143623 (0.826653)
Outpt time (%) = 0.00115156 (0.662804)
Other time (%) = 0.0126233 (7.2656)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2478 0 -2213.3373 -2213.3373 -3383.4072 3383.4072
2479 6.472794e-16 -2213.3373 -2213.3373 -3383.4072 3383.4072
Loop time of 0.00208998 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33732728 -2213.33732728 -2213.33732728
Force two-norm initial, final = 0.00961353 0.00961353
Force max component initial, final = 0.000815805 0.000815805
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00187588 (89.7559)
Neigh time (%) = 0 (0)
Comm time (%) = 1.50204e-05 (0.718686)
Outpt time (%) = 0 (0)
Other time (%) = 0.00019908 (9.52544)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2200 2426.2043 -2027.6936 -2027.6936 15565.043 -15565.043
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
2200 2426.2043 -2027.6936 -2027.6936 15565.043 -15565.043
2210 2383.5106 -2024.913 -2024.913 16138.946 -16138.946
2220 2487.6559 -2031.8428 -2031.8428 15557.978 -15557.978
2230 2524.6053 -2034.4462 -2034.4462 14923.436 -14923.436
2240 2392.1903 -2026.0177 -2026.0177 15400.062 -15400.062
2250 2403.5718 -2027.1142 -2027.1142 13857.29 -13857.29
Loop time of 0.124357 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.96912 Mbytes
Step Temp PotEng pe Press press
2250 2403.5718 -2027.1142 -2027.1142 13857.29 -13857.29
2270 2403.5718 -2213.2943 -2213.2943 13116.974 -13116.974
Loop time of 0.0466869 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.11419821 -2213.27235996 -2213.29433424
Force two-norm initial, final = 71.0239 0.558878
Force max component initial, final = 6.91608 0.0743325
Final line search alpha, max atom move = 0.125 0.00929157
Iterations, force evaluations = 20 40
Pair time (%) = 0.166876 (357.437)
Neigh time (%) = 0.0033493 (7.17397)
Comm time (%) = 0.000858307 (1.83843)
Outpt time (%) = 0.000340939 (0.730266)
Other time (%) = -0.124738 (-267.18)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2250 0 -2213.2824 -2213.2824 -3389.8226 3389.8226
2260 1.6285683e-10 -2213.2824 -2213.2824 -3389.8226 3389.8226
2270 1.7856525e-09 -2213.2824 -2213.2824 -3389.8227 3389.8227
2280 8.7195176e-09 -2213.2824 -2213.2824 -3389.8228 3389.8228
2290 4.6882821e-08 -2213.2824 -2213.2824 -3389.8235 3389.8235
2300 1.8459624e-07 -2213.2825 -2213.2825 -3389.8259 3389.8259
2310 8.8171037e-07 -2213.2829 -2213.2829 -3389.837 3389.837
2320 3.2310939e-06 -2213.2843 -2213.2843 -3389.8591 3389.8591
2330 1.2643092e-05 -2213.2898 -2213.2898 -3389.6511 3389.6511
2340 2.6362019e-05 -2213.3004 -2213.3004 -3387.7113 3387.7113
2350 6.1930316e-05 -2213.3275 -2213.3275 -3384.518 3384.518
2360 5.0829236e-07 -2213.3364 -2213.3364 -3383.023 3383.023
2370 1.3023596e-06 -2213.3369 -2213.3369 -3383.7733 3383.7733
2380 5.4282406e-09 -2213.3373 -2213.3373 -3383.4658 3383.4658
2390 5.5583654e-08 -2213.3373 -2213.3373 -3383.3614 3383.3614
2400 2.5368399e-10 -2213.3374 -2213.3374 -3383.4134 3383.4134
2410 1.4758544e-08 -2213.3374 -2213.3374 -3383.3709 3383.3709
2415 2.4092489e-08 -2213.3374 -2213.3374 -3383.3967 3383.3967
Loop time of 0.160707 on 1 procs for 165 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.28238469 -2213.33737141 -2213.33737321
Force two-norm initial, final = 0.434228 0.00524662
Force max component initial, final = 0.0418507 0.000475748
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 165 165
Pair time (%) = 0.147065 (91.5112)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0013299 (0.82753)
Outpt time (%) = 0.00107622 (0.669679)
Other time (%) = 0.011236 (6.99158)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2415 0 -2213.3374 -2213.3374 -3383.3967 3383.3967
2416 1.9279057e-16 -2213.3374 -2213.3374 -3383.3967 3383.3967
Loop time of 0.00207591 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737321 -2213.33737321 -2213.33737321
Force two-norm initial, final = 0.00524662 0.00524662
Force max component initial, final = 0.000475748 0.000475748
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00186205 (89.6979)
Neigh time (%) = 0 (0)
Comm time (%) = 1.62125e-05 (0.780981)
Outpt time (%) = 0 (0)
Other time (%) = 0.000197649 (9.52107)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2250 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2260 2395.2438 -2027.8271 -2027.8271 15316.743 -15316.743
2270 2408.7194 -2029.1022 -2029.1022 14901.23 -14901.23
2280 2406.4286 -2029.3936 -2029.3936 13757.833 -13757.833
2290 2366.7507 -2027.2871 -2027.2871 13369.624 -13369.624
2300 2356.8968 -2027.1899 -2027.1899 14133.971 -14133.971
Loop time of 0.123179 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.46503 Mbytes
Step Temp PotEng pe Press press
2300 2356.8968 -2027.1899 -2027.1899 14133.971 -14133.971
2320 2356.8968 -2213.253 -2213.253 12789.399 -12789.399
Loop time of 0.0422728 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.18992776 -2213.23551422 -2213.25297963
Force two-norm initial, final = 69.1599 0.674719
Force max component initial, final = 7.13006 0.0706247
Final line search alpha, max atom move = 0.125 0.00882809
Iterations, force evaluations = 20 35
Pair time (%) = 0.161303 (381.577)
Neigh time (%) = 0.00335121 (7.92758)
Comm time (%) = 0.000821352 (1.94298)
Outpt time (%) = 0.000348091 (0.82344)
Other time (%) = -0.123551 (-292.271)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2300 0 -2213.2824 -2213.2824 -3389.8226 3389.8226
2310 1.6285689e-10 -2213.2824 -2213.2824 -3389.8226 3389.8226
2320 1.785662e-09 -2213.2824 -2213.2824 -3389.8227 3389.8227
2330 8.7198595e-09 -2213.2824 -2213.2824 -3389.8228 3389.8228
2340 4.6891296e-08 -2213.2824 -2213.2824 -3389.8235 3389.8235
2350 1.8476672e-07 -2213.2825 -2213.2825 -3389.8259 3389.8259
2360 8.8499924e-07 -2213.2829 -2213.2829 -3389.8371 3389.8371
2370 3.2928672e-06 -2213.2843 -2213.2843 -3389.8591 3389.8591
2380 1.3530091e-05 -2213.2899 -2213.2899 -3389.6375 3389.6375
2390 2.4685863e-05 -2213.3003 -2213.3003 -3387.7018 3387.7018
2400 5.6937112e-05 -2213.3268 -2213.3268 -3384.7151 3384.7151
2410 4.732343e-07 -2213.3357 -2213.3357 -3383.1724 3383.1724
2420 2.3752817e-07 -2213.3365 -2213.3365 -3382.9609 3382.9609
2430 4.8011537e-08 -2213.3366 -2213.3366 -3382.9432 3382.9432
2440 4.665413e-07 -2213.3368 -2213.3368 -3383.0878 3383.0878
2450 9.0690005e-07 -2213.3373 -2213.3373 -3383.4347 3383.4347
2460 3.2180963e-10 -2213.3374 -2213.3374 -3383.4755 3383.4755
2463 1.2649803e-09 -2213.3374 -2213.3374 -3383.4719 3383.4719
Loop time of 0.159686 on 1 procs for 163 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.28238469 -2213.33736565 -2213.33736586
Force two-norm initial, final = 0.434228 0.00660613
Force max component initial, final = 0.0418507 0.000583177
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 163 163
Pair time (%) = 0.145471 (91.0982)
Neigh time (%) = 0 (0)
Comm time (%) = 0.001297 (0.812218)
Outpt time (%) = 0.00108981 (0.682472)
Other time (%) = 0.0118282 (7.40716)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2463 0 -2213.3374 -2213.3374 -3383.4719 3383.4719
2464 3.0564757e-16 -2213.3374 -2213.3374 -3383.4719 3383.4719
Loop time of 0.0020752 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33736586 -2213.33736586 -2213.33736586
Force two-norm initial, final = 0.00660613 0.00660613
Force max component initial, final = 0.000583177 0.000583177
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00186419 (89.8323)
Neigh time (%) = 0 (0)
Comm time (%) = 1.57356e-05 (0.758272)
Outpt time (%) = 0 (0)
Other time (%) = 0.000195265 (9.40947)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2300 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2310 2391.1365 -2027.8682 -2027.8682 15281.244 -15281.244
2320 2400.7458 -2029.3313 -2029.3313 14813.174 -14813.174
2330 2393.23 -2029.8903 -2029.8903 13612.624 -13612.624
2340 2346.9035 -2028.1418 -2028.1418 13162.207 -13162.207
2350 2330.5209 -2028.5753 -2028.5753 13847.924 -13847.924
Loop time of 0.12288 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.96094 Mbytes
Step Temp PotEng pe Press press
2350 2330.5209 -2028.5753 -2028.5753 13847.924 -13847.924
2370 2330.5209 -2213.2129 -2213.2129 12608.086 -12608.086
Loop time of 0.042172 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2028.5753316 -2213.19294892 -2213.21287083
Force two-norm initial, final = 68.8643 0.661391
Force max component initial, final = 7.09231 0.162657
Final line search alpha, max atom move = 0.0576557 0.00937812
Iterations, force evaluations = 20 35
Pair time (%) = 0.160971 (381.702)
Neigh time (%) = 0.00334096 (7.92223)
Comm time (%) = 0.000822067 (1.94932)
Outpt time (%) = 0.000331163 (0.785269)
Other time (%) = -0.123294 (-292.359)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2350 0 -2213.2824 -2213.2824 -3389.8226 3389.8226
2360 1.6285678e-10 -2213.2824 -2213.2824 -3389.8226 3389.8226
2370 1.7856458e-09 -2213.2824 -2213.2824 -3389.8227 3389.8227
2380 8.7192799e-09 -2213.2824 -2213.2824 -3389.8228 3389.8228
2390 4.6876939e-08 -2213.2824 -2213.2824 -3389.8235 3389.8235
2400 1.8447876e-07 -2213.2825 -2213.2825 -3389.8259 3389.8259
2410 8.7951456e-07 -2213.2829 -2213.2829 -3389.837 3389.837
2420 3.1948865e-06 -2213.2843 -2213.2843 -3389.8591 3389.8591
2430 1.2328282e-05 -2213.2897 -2213.2897 -3389.6567 3389.6567
2440 2.5802316e-05 -2213.3002 -2213.3002 -3387.7297 3387.7297
2450 6.2170441e-05 -2213.3273 -2213.3273 -3384.5497 3384.5497
2460 4.0285623e-07 -2213.3365 -2213.3365 -3383.051 3383.051
2470 1.2076575e-07 -2213.3367 -2213.3367 -3382.9504 3382.9504
2480 4.6248792e-07 -2213.337 -2213.337 -3383.087 3383.087
2490 1.1577024e-08 -2213.3373 -2213.3373 -3383.3098 3383.3098
2500 7.8053607e-09 -2213.3373 -2213.3373 -3383.33 3383.33
2510 7.3267643e-08 -2213.3373 -2213.3373 -3383.3407 3383.3407
2520 9.0671192e-08 -2213.3374 -2213.3374 -3383.4303 3383.4303
2521 7.8103776e-08 -2213.3374 -2213.3374 -3383.4299 3383.4299
Loop time of 0.167443 on 1 procs for 171 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.28238469 -2213.33738352 -2213.33738405
Force two-norm initial, final = 0.434228 0.00393084
Force max component initial, final = 0.0418507 0.000326772
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 171 171
Pair time (%) = 0.15236 (90.992)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00136638 (0.816025)
Outpt time (%) = 0.00114942 (0.686452)
Other time (%) = 0.0125675 (7.50555)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2521 0 -2213.3374 -2213.3374 -3383.4299 3383.4299
2522 1.0821724e-16 -2213.3374 -2213.3374 -3383.4299 3383.4299
Loop time of 0.00207686 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738405 -2213.33738405 -2213.33738405
Force two-norm initial, final = 0.00393084 0.00393084
Force max component initial, final = 0.000326772 0.000326772
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.001863 (89.7027)
Neigh time (%) = 0 (0)
Comm time (%) = 1.71661e-05 (0.826541)
Outpt time (%) = 0 (0)
Other time (%) = 0.000196695 (9.47078)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2250 2403.5718 -2027.1142 -2027.1142 13857.29 -13857.29
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
2250 2403.5718 -2027.1142 -2027.1142 13857.29 -13857.29
2260 2410.2855 -2029.3824 -2029.3824 14052.113 -14052.113
2270 2347.7861 -2027.2916 -2027.2916 14695.228 -14695.228
2280 2300.781 -2026.226 -2026.226 15037.837 -15037.837
2290 2252.5922 -2024.9153 -2024.9153 14278.706 -14278.706
2300 2275.6374 -2028.0264 -2028.0264 12994.042 -12994.042
Loop time of 0.12528 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.96912 Mbytes
Step Temp PotEng pe Press press
2300 2275.6374 -2028.0264 -2028.0264 12994.042 -12994.042
2323 2275.6374 -2213.321 -2213.321 12245.044 -12245.044
Loop time of 0.0593901 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2028.02636375 -2213.30127656 -2213.32101676
Force two-norm initial, final = 70.0647 0.573063
Force max component initial, final = 5.6851 0.0497965
Final line search alpha, max atom move = 0.101404 0.00504955
Iterations, force evaluations = 23 54
Pair time (%) = 0.180269 (303.533)
Neigh time (%) = 0.0033412 (5.62585)
Comm time (%) = 0.000978231 (1.64713)
Outpt time (%) = 0.000334024 (0.562425)
Other time (%) = -0.125532 (-211.369)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2300 0 -2213.2943 -2213.2943 -3390.9182 3390.9182
2310 2.6977621e-10 -2213.2943 -2213.2943 -3390.9183 3390.9183
2320 2.9579032e-09 -2213.2943 -2213.2943 -3390.9183 3390.9183
2330 1.4442155e-08 -2213.2943 -2213.2943 -3390.9186 3390.9186
2340 7.7605318e-08 -2213.2944 -2213.2944 -3390.92 3390.92
2350 3.0489438e-07 -2213.2945 -2213.2945 -3390.9249 3390.9249
2360 1.4403141e-06 -2213.2952 -2213.2952 -3390.9454 3390.9454
2370 5.0941248e-06 -2213.2974 -2213.2974 -3390.9575 3390.9575
2380 1.6956777e-05 -2213.3041 -2213.3041 -3389.961 3389.961
2390 2.3488953e-05 -2213.3134 -2213.3134 -3385.067 3385.067
2400 3.4082487e-05 -2213.3309 -2213.3309 -3386.2716 3386.2716
2410 2.3775355e-06 -2213.3353 -2213.3353 -3381.8569 3381.8569
2420 4.1381746e-07 -2213.3357 -2213.3357 -3382.7417 3382.7417
2430 1.2003979e-06 -2213.3363 -2213.3363 -3383.4468 3383.4468
2440 5.8525597e-09 -2213.3372 -2213.3372 -3383.2698 3383.2698
2450 1.9900668e-07 -2213.3372 -2213.3372 -3383.6607 3383.6607
2460 3.6358055e-09 -2213.3373 -2213.3373 -3383.4654 3383.4654
2470 2.3620792e-08 -2213.3373 -2213.3373 -3383.449 3383.449
2480 1.0711676e-07 -2213.3373 -2213.3373 -3383.4538 3383.4538
2486 2.3858205e-09 -2213.3374 -2213.3374 -3383.4037 3383.4037
Loop time of 0.183217 on 1 procs for 186 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.29433424 -2213.33736931 -2213.3373699
Force two-norm initial, final = 0.558878 0.00770128
Force max component initial, final = 0.0743325 0.00062429
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 186 186
Pair time (%) = 0.165561 (90.3632)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00148296 (0.809403)
Outpt time (%) = 0.0012157 (0.663528)
Other time (%) = 0.0149577 (8.16391)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2486 0 -2213.3374 -2213.3374 -3383.4037 3383.4037
2487 4.1538614e-16 -2213.3374 -2213.3374 -3383.4037 3383.4037
Loop time of 0.00212288 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3373699 -2213.3373699 -2213.3373699
Force two-norm initial, final = 0.00770128 0.00770128
Force max component initial, final = 0.00062429 0.00062429
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00187683 (88.4097)
Neigh time (%) = 0 (0)
Comm time (%) = 1.40667e-05 (0.662624)
Outpt time (%) = 0 (0)
Other time (%) = 0.000231981 (10.9277)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2300 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2310 2380.7296 -2027.995 -2027.995 15187.413 -15187.413
2320 2389.147 -2029.871 -2029.871 14657.038 -14657.038
2330 2383.0581 -2030.6431 -2030.6431 13478.02 -13478.02
2340 2340.8432 -2028.8741 -2028.8741 13117.535 -13117.535
2350 2334.2286 -2029.2637 -2029.2637 13911.363 -13911.363
Loop time of 0.123155 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.46503 Mbytes
Step Temp PotEng pe Press press
2350 2334.2286 -2029.2637 -2029.2637 13911.363 -13911.363
2370 2334.2286 -2213.2884 -2213.2884 12640.043 -12640.043
Loop time of 0.0422208 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2029.26374279 -2213.2718104 -2213.28840234
Force two-norm initial, final = 68.8307 0.413991
Force max component initial, final = 7.08506 0.0427926
Final line search alpha, max atom move = 0.0625 0.00267454
Iterations, force evaluations = 20 35
Pair time (%) = 0.161279 (381.989)
Neigh time (%) = 0.00334001 (7.9108)
Comm time (%) = 0.000823975 (1.95158)
Outpt time (%) = 0.000332832 (0.788313)
Other time (%) = -0.123555 (-292.639)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2350 0 -2213.2943 -2213.2943 -3390.9182 3390.9182
2360 2.6977602e-10 -2213.2943 -2213.2943 -3390.9183 3390.9183
2370 2.9578752e-09 -2213.2943 -2213.2943 -3390.9183 3390.9183
2380 1.4441156e-08 -2213.2943 -2213.2943 -3390.9186 3390.9186
2390 7.7580551e-08 -2213.2944 -2213.2944 -3390.92 3390.92
2400 3.0439729e-07 -2213.2945 -2213.2945 -3390.9249 3390.9249
2410 1.4308207e-06 -2213.2952 -2213.2952 -3390.9454 3390.9454
2420 4.9213984e-06 -2213.2974 -2213.2974 -3390.958 3390.958
2430 1.476626e-05 -2213.3038 -2213.3038 -3390.0599 3390.0599
2440 2.3189768e-05 -2213.3129 -2213.3129 -3385.2885 3385.2885
2450 4.3642297e-05 -2213.3317 -2213.3317 -3384.8158 3384.8158
2460 2.3123484e-06 -2213.3351 -2213.3351 -3385.0709 3385.0709
2470 5.3738333e-07 -2213.336 -2213.336 -3383.0476 3383.0476
2480 1.4597193e-06 -2213.3367 -2213.3367 -3382.738 3382.738
2490 4.4681658e-08 -2213.3373 -2213.3373 -3383.5047 3383.5047
2500 2.3195e-08 -2213.3374 -2213.3374 -3383.4656 3383.4656
2508 4.1509762e-08 -2213.3374 -2213.3374 -3383.4585 3383.4585
Loop time of 0.154268 on 1 procs for 158 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.29433424 -2213.33737953 -2213.33738197
Force two-norm initial, final = 0.558878 0.00652943
Force max component initial, final = 0.0743325 0.000661893
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 158 158
Pair time (%) = 0.140802 (91.2713)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00126743 (0.821579)
Outpt time (%) = 0.00101733 (0.659458)
Other time (%) = 0.0111809 (7.2477)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2508 0 -2213.3374 -2213.3374 -3383.4585 3383.4585
2509 2.9859127e-16 -2213.3374 -2213.3374 -3383.4585 3383.4585
Loop time of 0.00208092 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738197 -2213.33738197 -2213.33738197
Force two-norm initial, final = 0.00652943 0.00652943
Force max component initial, final = 0.000661893 0.000661893
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00187683 (90.1925)
Neigh time (%) = 0 (0)
Comm time (%) = 1.69277e-05 (0.813474)
Outpt time (%) = 0 (0)
Other time (%) = 0.000187159 (8.99404)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2350 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2360 2390.3744 -2027.8852 -2027.8852 15273.05 -15273.05
2370 2402.6781 -2029.3579 -2029.3579 14823.355 -14823.355
2380 2399.8675 -2029.7828 -2029.7828 13677.126 -13677.126
2390 2360.4511 -2027.74 -2027.74 13311.098 -13311.098
2400 2353.2722 -2027.7319 -2027.7319 14102.668 -14102.668
Loop time of 0.12313 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.96094 Mbytes
Step Temp PotEng pe Press press
2400 2353.2722 -2027.7319 -2027.7319 14102.668 -14102.668
2421 2353.2722 -2213.2666 -2213.2666 12770.399 -12770.399
Loop time of 0.0458422 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.7318634 -2213.2541061 -2213.26657097
Force two-norm initial, final = 69.0886 0.405051
Force max component initial, final = 7.11985 0.0330955
Final line search alpha, max atom move = 0.0604908 0.00200197
Iterations, force evaluations = 21 39
Pair time (%) = 0.164812 (359.52)
Neigh time (%) = 0.00335002 (7.30772)
Comm time (%) = 0.000859976 (1.87595)
Outpt time (%) = 0.000329018 (0.717718)
Other time (%) = -0.123508 (-269.421)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2400 0 -2213.2943 -2213.2943 -3390.9182 3390.9182
2410 2.6977601e-10 -2213.2943 -2213.2943 -3390.9183 3390.9183
2420 2.9578735e-09 -2213.2943 -2213.2943 -3390.9183 3390.9183
2430 1.4441096e-08 -2213.2943 -2213.2943 -3390.9186 3390.9186
2440 7.7579073e-08 -2213.2944 -2213.2944 -3390.92 3390.92
2450 3.0436729e-07 -2213.2945 -2213.2945 -3390.9249 3390.9249
2460 1.4302192e-06 -2213.2952 -2213.2952 -3390.9454 3390.9454
2470 4.9085252e-06 -2213.2974 -2213.2974 -3390.958 3390.958
2480 1.4506232e-05 -2213.3038 -2213.3038 -3390.0703 3390.0703
2490 2.2463197e-05 -2213.3128 -2213.3128 -3385.3495 3385.3495
2500 4.3526538e-05 -2213.3315 -2213.3315 -3384.9574 3384.9574
2510 2.9962885e-06 -2213.3352 -2213.3352 -3384.3354 3384.3354
2520 6.592724e-07 -2213.3361 -2213.3361 -3383.1049 3383.1049
2530 1.3116707e-06 -2213.3367 -2213.3367 -3382.8134 3382.8134
2540 1.1438215e-07 -2213.3372 -2213.3372 -3383.3589 3383.3589
2550 3.1503367e-08 -2213.3372 -2213.3372 -3383.271 3383.271
2560 1.4118916e-07 -2213.3373 -2213.3373 -3383.2693 3383.2693
2564 1.6539038e-07 -2213.3374 -2213.3374 -3383.3637 3383.3637
Loop time of 0.160636 on 1 procs for 164 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.29433424 -2213.3373494 -2213.3373612
Force two-norm initial, final = 0.558878 0.0095147
Force max component initial, final = 0.0743325 0.000888496
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 164 164
Pair time (%) = 0.146147 (90.9803)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00129604 (0.80682)
Outpt time (%) = 0.00106955 (0.66582)
Other time (%) = 0.0121233 (7.54709)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2564 0 -2213.3374 -2213.3374 -3383.3637 3383.3637
2565 6.3403922e-16 -2213.3374 -2213.3374 -3383.3637 3383.3637
Loop time of 0.00207496 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3373612 -2213.3373612 -2213.3373612
Force two-norm initial, final = 0.0095147 0.0095147
Force max component initial, final = 0.000888496 0.000888496
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00186205 (89.7392)
Neigh time (%) = 0 (0)
Comm time (%) = 1.57356e-05 (0.758359)
Outpt time (%) = 0 (0)
Other time (%) = 0.000197172 (9.50247)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2300 2275.6374 -2028.0264 -2028.0264 12994.042 -12994.042
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
2300 2275.6374 -2028.0264 -2028.0264 12994.042 -12994.042
2310 2393.8006 -2036.1814 -2036.1814 13437.911 -13437.911
2320 2385.0972 -2035.9264 -2035.9264 15254.866 -15254.866
2330 2357.5343 -2034.3968 -2034.3968 15661.916 -15661.916
2340 2412.4104 -2038.2628 -2038.2628 16488.481 -16488.481
2350 2388.0608 -2036.9015 -2036.9015 16786.512 -16786.512
Loop time of 0.124372 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.96912 Mbytes
Step Temp PotEng pe Press press
2350 2388.0608 -2036.9015 -2036.9015 16786.512 -16786.512
2372 2388.0608 -2213.307 -2213.307 13020.166 -13020.166
Loop time of 0.0531821 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2036.90147202 -2213.28693885 -2213.30695658
Force two-norm initial, final = 69.4128 0.481258
Force max component initial, final = 6.3096 0.0519303
Final line search alpha, max atom move = 0.0625 0.00324564
Iterations, force evaluations = 22 48
Pair time (%) = 0.173222 (325.715)
Neigh time (%) = 0.00335026 (6.29959)
Comm time (%) = 0.000935555 (1.75915)
Outpt time (%) = 0.000334978 (0.62987)
Other time (%) = -0.124661 (-234.403)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2350 0 -2213.321 -2213.321 -3384.1861 3384.1861
2360 2.8364312e-10 -2213.321 -2213.321 -3384.1861 3384.1861
2370 3.1098022e-09 -2213.321 -2213.321 -3384.186 3384.186
2380 1.5180153e-08 -2213.321 -2213.321 -3384.1857 3384.1857
2390 8.1474482e-08 -2213.3211 -2213.3211 -3384.1841 3384.1841
2400 3.1847779e-07 -2213.3212 -2213.3212 -3384.1779 3384.1779
2410 1.4703921e-06 -2213.3219 -2213.3219 -3384.1435 3384.1435
2420 4.6896829e-06 -2213.324 -2213.324 -3383.99 3383.99
2430 8.7874092e-06 -2213.3278 -2213.3278 -3383.0854 3383.0854
2440 1.0007277e-05 -2213.3311 -2213.3311 -3384.4996 3384.4996
2450 1.1359427e-05 -2213.335 -2213.335 -3383.4157 3383.4157
2460 8.1397588e-08 -2213.3356 -2213.3356 -3382.8033 3382.8033
2470 5.258175e-07 -2213.336 -2213.336 -3383.7485 3383.7485
2480 1.6234823e-06 -2213.3368 -2213.3368 -3383.3561 3383.3561
2490 4.3153973e-09 -2213.3369 -2213.3369 -3383.3514 3383.3514
2500 7.7770506e-08 -2213.337 -2213.337 -3383.4896 3383.4896
2510 4.3764954e-07 -2213.3372 -2213.3372 -3383.4046 3383.4046
2520 7.2180456e-08 -2213.3373 -2213.3373 -3383.5009 3383.5009
2522 1.9100274e-07 -2213.3374 -2213.3374 -3383.3845 3383.3845
Loop time of 0.16665 on 1 procs for 172 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.32101676 -2213.33736817 -2213.33738018
Force two-norm initial, final = 0.573063 0.0064739
Force max component initial, final = 0.0497965 0.000457864
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 172 172
Pair time (%) = 0.152792 (91.684)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00137663 (0.82606)
Outpt time (%) = 0.00114322 (0.685999)
Other time (%) = 0.0113387 (6.8039)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2522 0 -2213.3374 -2213.3374 -3383.3845 3383.3845
2523 2.9353369e-16 -2213.3374 -2213.3374 -3383.3845 3383.3845
Loop time of 0.00207591 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738018 -2213.33738018 -2213.33738018
Force two-norm initial, final = 0.0064739 0.0064739
Force max component initial, final = 0.000457864 0.000457864
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00186276 (89.7324)
Neigh time (%) = 0 (0)
Comm time (%) = 1.7643e-05 (0.849891)
Outpt time (%) = 0 (0)
Other time (%) = 0.000195503 (9.41771)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2350 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2360 2396.4951 -2027.8142 -2027.8142 15327.611 -15327.611
2370 2411.0217 -2029.0329 -2029.0329 14927.076 -14927.076
2380 2410.1306 -2029.2496 -2029.2496 13798.824 -13798.824
2390 2372.3525 -2027.0456 -2027.0456 13427.504 -13427.504
2400 2364.6713 -2026.7955 -2026.7955 14217.027 -14217.027
Loop time of 0.123129 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.46503 Mbytes
Step Temp PotEng pe Press press
2400 2364.6713 -2026.7955 -2026.7955 14217.027 -14217.027
2424 2364.6713 -2213.2979 -2213.2979 12851.731 -12851.731
Loop time of 0.0581789 on 1 procs for 24 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.79546123 -2213.28373115 -2213.29785881
Force two-norm initial, final = 69.2435 0.327325
Force max component initial, final = 7.14077 0.0334638
Final line search alpha, max atom move = 0.0548946 0.00183698
Iterations, force evaluations = 24 53
Pair time (%) = 0.176892 (304.048)
Neigh time (%) = 0.00334525 (5.74994)
Comm time (%) = 0.000966311 (1.66093)
Outpt time (%) = 0.000329018 (0.565527)
Other time (%) = -0.123353 (-212.024)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2400 0 -2213.321 -2213.321 -3384.1861 3384.1861
2410 2.836432e-10 -2213.321 -2213.321 -3384.1861 3384.1861
2420 3.1098138e-09 -2213.321 -2213.321 -3384.186 3384.186
2430 1.5180567e-08 -2213.321 -2213.321 -3384.1857 3384.1857
2440 8.1484718e-08 -2213.3211 -2213.3211 -3384.1841 3384.1841
2450 3.1868227e-07 -2213.3212 -2213.3212 -3384.1779 3384.1779
2460 1.4742082e-06 -2213.3219 -2213.3219 -3384.1435 3384.1435
2470 4.7522541e-06 -2213.324 -2213.324 -3383.9891 3383.9891
2480 9.0610068e-06 -2213.3278 -2213.3278 -3383.0735 3383.0735
2490 9.1519447e-06 -2213.331 -2213.331 -3384.4352 3384.4352
2500 1.1552145e-05 -2213.3349 -2213.3349 -3383.2911 3383.2911
2510 4.5662956e-06 -2213.3368 -2213.3368 -3383.0009 3383.0009
2520 4.9010712e-07 -2213.3369 -2213.3369 -3383.1751 3383.1751
2530 5.8035511e-07 -2213.3371 -2213.3371 -3383.4778 3383.4778
2540 1.852955e-07 -2213.3372 -2213.3372 -3383.4037 3383.4037
2550 1.7694187e-08 -2213.3373 -2213.3373 -3383.4912 3383.4912
2560 7.5880623e-08 -2213.3373 -2213.3373 -3383.4058 3383.4058
2570 1.3501378e-07 -2213.3374 -2213.3374 -3383.5101 3383.5101
2571 1.9672117e-07 -2213.3374 -2213.3374 -3383.4633 3383.4633
Loop time of 0.166089 on 1 procs for 171 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.32101676 -2213.33736148 -2213.33738022
Force two-norm initial, final = 0.573063 0.00910615
Force max component initial, final = 0.0497965 0.000736428
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 171 171
Pair time (%) = 0.151935 (91.4779)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00134277 (0.808467)
Outpt time (%) = 0.00114727 (0.690757)
Other time (%) = 0.0116642 (7.02284)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2571 0 -2213.3374 -2213.3374 -3383.4633 3383.4633
2572 5.8075922e-16 -2213.3374 -2213.3374 -3383.4633 3383.4633
Loop time of 0.00206089 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738022 -2213.33738022 -2213.33738022
Force two-norm initial, final = 0.00910615 0.00910615
Force max component initial, final = 0.000736428 0.000736428
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00186419 (90.4558)
Neigh time (%) = 0 (0)
Comm time (%) = 1.5974e-05 (0.775104)
Outpt time (%) = 0 (0)
Other time (%) = 0.000180721 (8.76909)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2400 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2410 2396.5357 -2027.8133 -2027.8133 15328.051 -15328.051
2420 2410.917 -2029.0315 -2029.0315 14926.519 -14926.519
2430 2409.7759 -2029.2554 -2029.2554 13795.367 -13795.367
2440 2371.6153 -2027.0672 -2027.0672 13419.445 -13419.445
2450 2363.3932 -2026.8415 -2026.8415 14202.831 -14202.831
Loop time of 0.122882 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.96094 Mbytes
Step Temp PotEng pe Press press
2450 2363.3932 -2026.8415 -2026.8415 14202.831 -14202.831
2474 2363.3932 -2213.3247 -2213.3247 12844.858 -12844.858
Loop time of 0.0565488 on 1 procs for 24 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.84148942 -2213.3181166 -2213.3246928
Force two-norm initial, final = 69.2313 0.25484
Force max component initial, final = 7.13927 0.0303204
Final line search alpha, max atom move = 0.0625 0.00189502
Iterations, force evaluations = 24 51
Pair time (%) = 0.175061 (309.575)
Neigh time (%) = 0.00332022 (5.87142)
Comm time (%) = 0.000963926 (1.70459)
Outpt time (%) = 0.000324726 (0.57424)
Other time (%) = -0.123121 (-217.725)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2450 0 -2213.321 -2213.321 -3384.1861 3384.1861
2460 2.8364326e-10 -2213.321 -2213.321 -3384.1861 3384.1861
2470 3.1098239e-09 -2213.321 -2213.321 -3384.186 3384.186
2480 1.5180929e-08 -2213.321 -2213.321 -3384.1857 3384.1857
2490 8.1493677e-08 -2213.3211 -2213.3211 -3384.1841 3384.1841
2500 3.1886264e-07 -2213.3212 -2213.3212 -3384.1779 3384.1779
2510 1.4776977e-06 -2213.3219 -2213.3219 -3384.1435 3384.1435
2520 4.8194636e-06 -2213.324 -2213.324 -3383.9882 3383.9882
2530 9.8193182e-06 -2213.3279 -2213.3279 -3383.0594 3383.0594
2540 8.8387354e-06 -2213.3311 -2213.3311 -3384.4302 3384.4302
2550 9.7154635e-06 -2213.3347 -2213.3347 -3382.9192 3382.9192
2560 3.3412241e-08 -2213.3358 -2213.3358 -3382.8587 3382.8587
2570 4.8917456e-07 -2213.3361 -2213.3361 -3383.5479 3383.5479
2580 1.0308255e-06 -2213.3367 -2213.3367 -3383.3153 3383.3153
2590 2.9194904e-07 -2213.3372 -2213.3372 -3383.387 3383.387
2600 7.0194424e-08 -2213.3372 -2213.3372 -3383.3886 3383.3886
2610 2.5979612e-07 -2213.3373 -2213.3373 -3383.4474 3383.4474
2620 2.9112498e-09 -2213.3373 -2213.3373 -3383.4318 3383.4318
2630 1.7199688e-08 -2213.3373 -2213.3373 -3383.3685 3383.3685
2633 3.4848443e-08 -2213.3373 -2213.3373 -3383.3888 3383.3888
Loop time of 0.180106 on 1 procs for 183 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.32101676 -2213.33733561 -2213.33733889
Force two-norm initial, final = 0.573063 0.00812632
Force max component initial, final = 0.0497965 0.000617123
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 183 183
Pair time (%) = 0.162976 (90.4889)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00146484 (0.813323)
Outpt time (%) = 0.00121498 (0.674593)
Other time (%) = 0.0144503 (8.02323)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2633 0 -2213.3373 -2213.3373 -3383.3888 3383.3888
2634 4.6250263e-16 -2213.3373 -2213.3373 -3383.3888 3383.3888
Loop time of 0.0020771 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33733889 -2213.33733889 -2213.33733889
Force two-norm initial, final = 0.00812632 0.00812632
Force max component initial, final = 0.000617123 0.000617123
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00186515 (89.7957)
Neigh time (%) = 0 (0)
Comm time (%) = 1.50204e-05 (0.72314)
Outpt time (%) = 0 (0)
Other time (%) = 0.000196934 (9.48118)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2350 2388.0608 -2036.9015 -2036.9015 16786.512 -16786.512
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
2350 2388.0608 -2036.9015 -2036.9015 16786.512 -16786.512
2360 2332.2762 -2033.5135 -2033.5135 16451.832 -16451.832
2370 2373.1448 -2036.4824 -2036.4824 16517.566 -16517.566
2380 2314.0236 -2032.8075 -2032.8075 16979.187 -16979.187
2390 2354.2204 -2035.6404 -2035.6404 15711.324 -15711.324
2400 2366.8588 -2036.6159 -2036.6159 15411.667 -15411.667
Loop time of 0.123167 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.96912 Mbytes
Step Temp PotEng pe Press press
2400 2366.8588 -2036.6159 -2036.6159 15411.667 -15411.667
2422 2366.8588 -2213.2993 -2213.2993 12864.71 -12864.71
Loop time of 0.0494521 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2036.61592603 -2213.28375567 -2213.29928929
Force two-norm initial, final = 68.5711 0.49839
Force max component initial, final = 6.85065 0.0454184
Final line search alpha, max atom move = 0.125 0.0056773
Iterations, force evaluations = 22 43
Pair time (%) = 0.168355 (340.442)
Neigh time (%) = 0.00337601 (6.82683)
Comm time (%) = 0.00087738 (1.7742)
Outpt time (%) = 0.000331879 (0.671112)
Other time (%) = -0.123489 (-249.714)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2400 0 -2213.307 -2213.307 -3381.196 3381.196
2410 2.0004395e-10 -2213.307 -2213.307 -3381.196 3381.196
2420 2.1933817e-09 -2213.307 -2213.307 -3381.1966 3381.1966
2430 1.0710382e-08 -2213.307 -2213.307 -3381.1992 3381.1992
2440 5.7581244e-08 -2213.307 -2213.307 -3381.2132 3381.2132
2450 2.2668669e-07 -2213.3071 -2213.3071 -3381.264 3381.264
2460 1.0811213e-06 -2213.3076 -2213.3076 -3381.5182 3381.5182
2470 3.9795956e-06 -2213.3093 -2213.3093 -3382.3502 3382.3502
2480 1.6651898e-05 -2213.3157 -2213.3157 -3385.158 3385.158
2490 2.4418619e-05 -2213.3259 -2213.3259 -3384.8388 3384.8388
2500 1.7246973e-05 -2213.3334 -2213.3334 -3384.2279 3384.2279
2510 1.5608031e-06 -2213.335 -2213.335 -3385.879 3385.879
2520 7.9257906e-07 -2213.3366 -2213.3366 -3382.9502 3382.9502
2530 9.0501006e-08 -2213.3368 -2213.3368 -3383.5166 3383.5166
2540 6.5559249e-07 -2213.3371 -2213.3371 -3383.0915 3383.0915
2550 1.4101652e-09 -2213.3374 -2213.3374 -3383.2681 3383.2681
2560 2.4031061e-08 -2213.3374 -2213.3374 -3383.4972 3383.4972
2569 1.3037132e-09 -2213.3374 -2213.3374 -3383.3556 3383.3556
Loop time of 0.168042 on 1 procs for 169 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.30695658 -2213.33738311 -2213.33738329
Force two-norm initial, final = 0.481258 0.00408343
Force max component initial, final = 0.0519303 0.000795001
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 169 169
Pair time (%) = 0.150753 (89.7114)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00136399 (0.811698)
Outpt time (%) = 0.00109363 (0.650805)
Other time (%) = 0.0148315 (8.8261)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2569 0 -2213.3374 -2213.3374 -3383.3556 3383.3556
2570 1.1678212e-16 -2213.3374 -2213.3374 -3383.3556 3383.3556
Loop time of 0.00228119 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738329 -2213.33738329 -2213.33738329
Force two-norm initial, final = 0.00408343 0.00408343
Force max component initial, final = 0.000795001 0.000795001
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00200009 (87.6777)
Neigh time (%) = 0 (0)
Comm time (%) = 1.69277e-05 (0.742057)
Outpt time (%) = 0 (0)
Other time (%) = 0.000264168 (11.5803)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2400 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2410 2397.7688 -2027.7989 -2027.7989 15339.056 -15339.056
2420 2412.5298 -2028.9664 -2028.9664 14946.895 -14946.895
2430 2411.5919 -2029.1524 -2029.1524 13817.535 -13817.535
2440 2373.4293 -2026.9431 -2026.9431 13436.858 -13436.858
2450 2364.6364 -2026.6897 -2026.6897 14214.301 -14214.301
Loop time of 0.123171 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.46503 Mbytes
Step Temp PotEng pe Press press
2450 2364.6364 -2026.6897 -2026.6897 14214.301 -14214.301
2471 2364.6364 -2213.2814 -2213.2814 12862.4 -12862.4
Loop time of 0.0449581 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.68971915 -2213.26482473 -2213.2814196
Force two-norm initial, final = 69.2525 0.704352
Force max component initial, final = 7.14223 0.083632
Final line search alpha, max atom move = 0.25 0.020908
Iterations, force evaluations = 21 38
Pair time (%) = 0.164093 (364.992)
Neigh time (%) = 0.00335073 (7.45301)
Comm time (%) = 0.000834227 (1.85556)
Outpt time (%) = 0.000329018 (0.731831)
Other time (%) = -0.123649 (-275.032)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2450 0 -2213.307 -2213.307 -3381.196 3381.196
2460 2.0004394e-10 -2213.307 -2213.307 -3381.196 3381.196
2470 2.1933805e-09 -2213.307 -2213.307 -3381.1966 3381.1966
2480 1.071034e-08 -2213.307 -2213.307 -3381.1992 3381.1992
2490 5.7580197e-08 -2213.307 -2213.307 -3381.2132 3381.2132
2500 2.2666486e-07 -2213.3071 -2213.3071 -3381.264 3381.264
2510 1.0806301e-06 -2213.3076 -2213.3076 -3381.5182 3381.5182
2520 3.9641304e-06 -2213.3093 -2213.3093 -3382.3493 3382.3493
2530 1.5621795e-05 -2213.3156 -2213.3156 -3385.1355 3385.1355
2540 2.426192e-05 -2213.3256 -2213.3256 -3384.8631 3384.8631
2550 1.8721068e-05 -2213.3335 -2213.3335 -3384.0707 3384.0707
2560 1.5908789e-06 -2213.3352 -2213.3352 -3383.2836 3383.2836
2570 6.0601039e-07 -2213.3357 -2213.3357 -3383.1848 3383.1848
2580 1.9190906e-06 -2213.3368 -2213.3368 -3383.3328 3383.3328
2590 6.4172873e-09 -2213.3371 -2213.3371 -3383.5004 3383.5004
2600 3.5379082e-08 -2213.3372 -2213.3372 -3383.4473 3383.4473
2610 2.8476747e-07 -2213.3373 -2213.3373 -3383.4218 3383.4218
2620 4.0880535e-09 -2213.3374 -2213.3374 -3383.4058 3383.4058
Loop time of 0.165877 on 1 procs for 170 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.30695658 -2213.33736369 -2213.33736423
Force two-norm initial, final = 0.481258 0.00653735
Force max component initial, final = 0.0519303 0.000604999
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 170 170
Pair time (%) = 0.151473 (91.3167)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00137186 (0.827035)
Outpt time (%) = 0.00108075 (0.651538)
Other time (%) = 0.011951 (7.20472)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2620 0 -2213.3374 -2213.3374 -3383.4058 3383.4058
2621 2.9931551e-16 -2213.3374 -2213.3374 -3383.4058 3383.4058
Loop time of 0.00206494 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33736423 -2213.33736423 -2213.33736423
Force two-norm initial, final = 0.00653735 0.00653735
Force max component initial, final = 0.000604999 0.000604999
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00185895 (90.0242)
Neigh time (%) = 0 (0)
Comm time (%) = 1.5974e-05 (0.773583)
Outpt time (%) = 0 (0)
Other time (%) = 0.00019002 (9.20217)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2450 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2460 2394.9564 -2027.829 -2027.829 15314.431 -15314.431
2470 2407.8988 -2029.1194 -2029.1194 14893.014 -14893.014
2480 2405.0352 -2029.4425 -2029.4425 13742.36 -13742.36
2490 2364.9067 -2027.3747 -2027.3747 13348.893 -13348.893
2500 2355.0464 -2027.3166 -2027.3166 14112.379 -14112.379
Loop time of 0.12355 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.96094 Mbytes
Step Temp PotEng pe Press press
2500 2355.0464 -2027.3166 -2027.3166 14112.379 -14112.379
2523 2355.0464 -2213.3154 -2213.3154 12789.519 -12789.519
Loop time of 0.0520709 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.31662121 -2213.30142549 -2213.31535072
Force two-norm initial, final = 69.1347 0.476562
Force max component initial, final = 7.12686 0.0601429
Final line search alpha, max atom move = 0.0792886 0.00476864
Iterations, force evaluations = 23 46
Pair time (%) = 0.171269 (328.915)
Neigh time (%) = 0.00334787 (6.42946)
Comm time (%) = 0.000910997 (1.74953)
Outpt time (%) = 0.000351191 (0.674447)
Other time (%) = -0.123808 (-237.768)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2500 0 -2213.307 -2213.307 -3381.196 3381.196
2510 2.000438e-10 -2213.307 -2213.307 -3381.196 3381.196
2520 2.1933582e-09 -2213.307 -2213.307 -3381.1966 3381.1966
2530 1.0709544e-08 -2213.307 -2213.307 -3381.1992 3381.1992
2540 5.7560472e-08 -2213.307 -2213.307 -3381.2132 3381.2132
2550 2.262689e-07 -2213.3071 -2213.3071 -3381.264 3381.264
2560 1.0730612e-06 -2213.3076 -2213.3076 -3381.5175 3381.5175
2570 3.8266023e-06 -2213.3093 -2213.3093 -3382.3391 3382.3391
2580 1.3936068e-05 -2213.3154 -2213.3154 -3385.0517 3385.0517
2590 2.8634856e-05 -2213.3257 -2213.3257 -3384.7103 3384.7103
2600 2.0656217e-05 -2213.3335 -2213.3335 -3383.2154 3383.2154
2610 2.4277057e-06 -2213.3349 -2213.3349 -3384.7595 3384.7595
2620 7.7011958e-07 -2213.3364 -2213.3364 -3383.7771 3383.7771
2630 1.5066237e-07 -2213.3364 -2213.3364 -3383.4852 3383.4852
2640 7.8552198e-07 -2213.3369 -2213.3369 -3383.6319 3383.6319
2650 2.6112566e-08 -2213.3372 -2213.3372 -3383.4402 3383.4402
2660 2.0785205e-09 -2213.3373 -2213.3373 -3383.4058 3383.4058
2670 4.3920901e-08 -2213.3373 -2213.3373 -3383.4092 3383.4092
2675 9.2196853e-08 -2213.3373 -2213.3373 -3383.4054 3383.4054
Loop time of 0.173265 on 1 procs for 175 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.30695658 -2213.33733372 -2213.3373445
Force two-norm initial, final = 0.481258 0.0076581
Force max component initial, final = 0.0519303 0.000537883
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 175 175
Pair time (%) = 0.156017 (90.0454)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00139618 (0.805806)
Outpt time (%) = 0.00114965 (0.663524)
Other time (%) = 0.0147021 (8.48532)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2675 0 -2213.3373 -2213.3373 -3383.4055 3383.4055
2676 4.1074149e-16 -2213.3373 -2213.3373 -3383.4055 3383.4055
Loop time of 0.00206494 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3373445 -2213.3373445 -2213.3373445
Force two-norm initial, final = 0.0076581 0.0076581
Force max component initial, final = 0.000537883 0.000537883
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00186396 (90.2667)
Neigh time (%) = 0 (0)
Comm time (%) = 1.71661e-05 (0.831313)
Outpt time (%) = 0 (0)
Other time (%) = 0.000183821 (8.90197)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2500 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2510 2391.4652 -2027.8678 -2027.8678 15283.588 -15283.588
2520 2402.7061 -2029.3067 -2029.3067 14830.477 -14830.477
2530 2398.2796 -2029.7706 -2029.7706 13663.228 -13663.228
2540 2356.7527 -2027.8259 -2027.8259 13266.674 -13266.674
2550 2346.753 -2027.9392 -2027.9392 14026.791 -14026.791
Loop time of 0.122875 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.45685 Mbytes
Step Temp PotEng pe Press press
2550 2346.753 -2027.9392 -2027.9392 14026.791 -14026.791
2571 2346.753 -2213.2673 -2213.2673 12723.499 -12723.499
Loop time of 0.0448701 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.93924176 -2213.25177421 -2213.26731374
Force two-norm initial, final = 69.026 0.525215
Force max component initial, final = 7.11239 0.0927091
Final line search alpha, max atom move = 0.0831874 0.00771223
Iterations, force evaluations = 21 38
Pair time (%) = 0.163606 (364.621)
Neigh time (%) = 0.00334001 (7.44372)
Comm time (%) = 0.000850677 (1.89587)
Outpt time (%) = 0.000330687 (0.736986)
Other time (%) = -0.123257 (-274.698)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 6.26612 Mbytes
Step Temp PotEng pe Press press
2550 0 -2213.307 -2213.307 -3381.196 3381.196
2560 2.0004381e-10 -2213.307 -2213.307 -3381.196 3381.196
2570 2.1933605e-09 -2213.307 -2213.307 -3381.1966 3381.1966
2580 1.0709626e-08 -2213.307 -2213.307 -3381.1992 3381.1992
2590 5.7562489e-08 -2213.307 -2213.307 -3381.2132 3381.2132
2600 2.263089e-07 -2213.3071 -2213.3071 -3381.264 3381.264
2610 1.0737818e-06 -2213.3076 -2213.3076 -3381.5175 3381.5175
2620 3.8364628e-06 -2213.3093 -2213.3093 -3382.34 3382.34
2630 1.3866312e-05 -2213.3154 -2213.3154 -3385.0537 3385.0537
2640 2.5352756e-05 -2213.3255 -2213.3255 -3384.8339 3384.8339
2650 2.0933612e-05 -2213.3336 -2213.3336 -3383.4745 3383.4745
2660 1.0080976e-06 -2213.3364 -2213.3364 -3383.5712 3383.5712
2670 3.4125793e-07 -2213.3369 -2213.3369 -3383.2473 3383.2473
2680 7.4562127e-07 -2213.3373 -2213.3373 -3383.3021 3383.3021
2690 3.877937e-08 -2213.3374 -2213.3374 -3383.3951 3383.3951
2700 1.2156727e-08 -2213.3374 -2213.3374 -3383.3949 3383.3949
2708 3.2171841e-08 -2213.3374 -2213.3374 -3383.3866 3383.3866
Loop time of 0.154698 on 1 procs for 158 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.30695658 -2213.33738455 -2213.33738579
Force two-norm initial, final = 0.481258 0.0029054
Force max component initial, final = 0.0519303 0.000564911
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 158 158
Pair time (%) = 0.1408 (91.0158)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00125074 (0.808507)
Outpt time (%) = 0.00101686 (0.657317)
Other time (%) = 0.0116308 (7.51838)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 6.26612 Mbytes
Step Temp PotEng pe Press press
2708 0 -2213.3374 -2213.3374 -3383.3866 3383.3866
2709 5.9120627e-17 -2213.3374 -2213.3374 -3383.3866 3383.3866
Loop time of 0.00211096 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738579 -2213.33738579 -2213.33738579
Force two-norm initial, final = 0.0029054 0.0029054
Force max component initial, final = 0.000564911 0.000564911
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00187016 (88.5927)
Neigh time (%) = 0 (0)
Comm time (%) = 1.57356e-05 (0.745426)
Outpt time (%) = 0 (0)
Other time (%) = 0.000225067 (10.6618)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 6.26612 Mbytes
Step Temp PotEng pe Press press
2550 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2560 2389.4145 -2027.8916 -2027.8916 15265.314 -15265.314
2570 2399.9341 -2029.4154 -2029.4154 14795.917 -14795.917
2580 2394.9514 -2029.9476 -2029.9476 13623.449 -13623.449
2590 2353.0258 -2028.0517 -2028.0517 13230.376 -13230.376
2600 2343.4006 -2028.2365 -2028.2365 13993.758 -13993.758
Loop time of 0.122853 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.95276 Mbytes
Step Temp PotEng pe Press press
2600 2343.4006 -2028.2365 -2028.2365 13993.758 -13993.758
2622 2343.4006 -2213.2972 -2213.2972 12713.264 -12713.264
Loop time of 0.0492451 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2028.236535 -2213.27970832 -2213.29715986
Force two-norm initial, final = 68.9784 0.771622
Force max component initial, final = 7.10589 0.100533
Final line search alpha, max atom move = 0.058782 0.00590951
Iterations, force evaluations = 22 43
Pair time (%) = 0.167918 (340.983)
Neigh time (%) = 0.00331807 (6.73787)
Comm time (%) = 0.000881672 (1.79037)
Outpt time (%) = 0.000329018 (0.668122)
Other time (%) = -0.123201 (-250.18)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 6.76203 Mbytes
Step Temp PotEng pe Press press
2600 0 -2213.307 -2213.307 -3381.196 3381.196
2610 2.0004389e-10 -2213.307 -2213.307 -3381.196 3381.196
2620 2.1933727e-09 -2213.307 -2213.307 -3381.1966 3381.1966
2630 1.071006e-08 -2213.307 -2213.307 -3381.1992 3381.1992
2640 5.7573255e-08 -2213.307 -2213.307 -3381.2132 3381.2132
2650 2.2652532e-07 -2213.3071 -2213.3071 -3381.264 3381.264
2660 1.0779463e-06 -2213.3076 -2213.3076 -3381.5179 3381.5179
2670 3.9142347e-06 -2213.3093 -2213.3093 -3382.3456 3382.3456
2680 1.5114392e-05 -2213.3155 -2213.3155 -3385.1063 3385.1063
2690 2.8625912e-05 -2213.3259 -2213.3259 -3384.668 3384.668
2700 1.8412754e-05 -2213.3334 -2213.3334 -3383.9654 3383.9654
2710 1.8345337e-06 -2213.3348 -2213.3348 -3385.9556 3385.9556
2720 9.1563462e-07 -2213.3366 -2213.3366 -3382.9311 3382.9311
2730 9.7301807e-08 -2213.3368 -2213.3368 -3383.5275 3383.5275
2740 6.4737197e-07 -2213.3371 -2213.3371 -3383.0593 3383.0593
2750 1.2298596e-09 -2213.3374 -2213.3374 -3383.3746 3383.3746
2760 8.3467142e-10 -2213.3374 -2213.3374 -3383.4042 3383.4042
2764 3.443713e-09 -2213.3374 -2213.3374 -3383.3987 3383.3987
Loop time of 0.15987 on 1 procs for 164 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.30695658 -2213.33737717 -2213.3373776
Force two-norm initial, final = 0.481258 0.00911981
Force max component initial, final = 0.0519303 0.00251114
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 164 164
Pair time (%) = 0.145958 (91.2978)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0013268 (0.829924)
Outpt time (%) = 0.0010674 (0.667668)
Other time (%) = 0.011518 (7.20461)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 6.76203 Mbytes
Step Temp PotEng pe Press press
2764 0 -2213.3374 -2213.3374 -3383.3987 3383.3987
2765 5.8250193e-16 -2213.3374 -2213.3374 -3383.3987 3383.3987
Loop time of 0.00206184 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3373776 -2213.3373776 -2213.3373776
Force two-norm initial, final = 0.00911981 0.00911981
Force max component initial, final = 0.00251114 0.00251114
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00185919 (90.1711)
Neigh time (%) = 0 (0)
Comm time (%) = 1.69277e-05 (0.820999)
Outpt time (%) = 0 (0)
Other time (%) = 0.000185728 (9.00786)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 6.76203 Mbytes
Step Temp PotEng pe Press press
2450 2364.6364 -2026.6897 -2026.6897 14214.301 -14214.301
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
2450 2364.6364 -2026.6897 -2026.6897 14214.301 -14214.301
2460 2405.7822 -2030.219 -2030.219 14240.801 -14240.801
2470 2334.4086 -2026.3216 -2026.3216 13265.791 -13265.791
2480 2325.0637 -2026.4365 -2026.4365 11282.319 -11282.319
2490 2371.2478 -2030.1612 -2030.1612 11600.19 -11600.19
2500 2290.6469 -2025.4626 -2025.4626 14075.039 -14075.039
Loop time of 0.123736 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.96912 Mbytes
Step Temp PotEng pe Press press
2500 2290.6469 -2025.4626 -2025.4626 14075.039 -14075.039
2520 2290.6469 -2213.2185 -2213.2185 12340.847 -12340.847
Loop time of 0.0424299 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.46264722 -2213.19693827 -2213.21848611
Force two-norm initial, final = 69.8765 0.704414
Force max component initial, final = 5.70526 0.106027
Final line search alpha, max atom move = 0.04117 0.00436515
Iterations, force evaluations = 20 35
Pair time (%) = 0.162781 (383.646)
Neigh time (%) = 0.00266933 (6.29116)
Comm time (%) = 0.000806332 (1.90038)
Outpt time (%) = 0.000327349 (0.771504)
Other time (%) = -0.124154 (-292.609)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2500 0 -2213.2814 -2213.2814 -3378.0814 3378.0814
2510 4.28497e-10 -2213.2814 -2213.2814 -3378.0816 3378.0816
2520 4.6979876e-09 -2213.2814 -2213.2814 -3378.0836 3378.0836
2530 2.2933574e-08 -2213.2814 -2213.2814 -3378.0927 3378.0927
2540 1.231136e-07 -2213.2815 -2213.2815 -3378.1426 3378.1426
2550 4.8161652e-07 -2213.2817 -2213.2817 -3378.3235 3378.3235
2560 2.2324026e-06 -2213.2828 -2213.2828 -3379.2231 3379.2231
2570 7.2388015e-06 -2213.2859 -2213.2859 -3382.1059 3382.1059
2580 1.5652445e-05 -2213.2928 -2213.2928 -3390.8481 3390.8481
2590 2.3898622e-05 -2213.3017 -2213.3017 -3386.8529 3386.8529
2600 5.6129071e-05 -2213.3264 -2213.3264 -3383.9269 3383.9269
2610 8.3039605e-06 -2213.3319 -2213.3319 -3373.9372 3373.9372
2620 4.6844991e-06 -2213.337 -2213.337 -3383.6312 3383.6312
2630 1.0350727e-07 -2213.3371 -2213.3371 -3382.6865 3382.6865
2640 2.6919698e-07 -2213.3372 -2213.3372 -3383.3026 3383.3026
2650 5.0464539e-07 -2213.3374 -2213.3374 -3383.5264 3383.5264
2660 2.2423524e-09 -2213.3374 -2213.3374 -3383.5381 3383.5381
2670 6.8531257e-09 -2213.3374 -2213.3374 -3383.3649 3383.3649
2672 1.1344528e-08 -2213.3374 -2213.3374 -3383.3957 3383.3957
Loop time of 0.168498 on 1 procs for 172 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.2814196 -2213.337373 -2213.33737427
Force two-norm initial, final = 0.704352 0.00621132
Force max component initial, final = 0.083632 0.000505734
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 172 172
Pair time (%) = 0.153493 (91.0946)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00137806 (0.817849)
Outpt time (%) = 0.00115991 (0.68838)
Other time (%) = 0.0124674 (7.39913)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2672 0 -2213.3374 -2213.3374 -3383.3957 3383.3957
2680 1.865927e-14 -2213.3374 -2213.3374 -3383.3957 3383.3957
2690 2.3549925e-13 -2213.3374 -2213.3374 -3383.3957 3383.3957
2700 1.3080884e-12 -2213.3374 -2213.3374 -3383.3957 3383.3957
2710 6.7538123e-12 -2213.3374 -2213.3374 -3383.3958 3383.3958
2713 1.1259283e-11 -2213.3374 -2213.3374 -3383.3959 3383.3959
Loop time of 0.0408039 on 1 procs for 41 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737427 -2213.33737428 -2213.33737428
Force two-norm initial, final = 0.00621132 0.006196
Force max component initial, final = 0.000505734 0.000504113
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 41 41
Pair time (%) = 0.0372348 (91.253)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000338554 (0.829711)
Outpt time (%) = 0.000272036 (0.66669)
Other time (%) = 0.00295854 (7.25062)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2500 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2510 2391.9043 -2027.8647 -2027.8647 15287.156 -15287.156
2520 2403.9271 -2029.2805 -2029.2805 14842.762 -14842.762
2530 2400.4681 -2029.6971 -2029.6971 13687.095 -13687.095
2540 2360.0551 -2027.687 -2027.687 13302.522 -13302.522
2550 2351.1189 -2027.7146 -2027.7146 14075.035 -14075.035
Loop time of 0.123728 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.46503 Mbytes
Step Temp PotEng pe Press press
2550 2351.1189 -2027.7146 -2027.7146 14075.035 -14075.035
2571 2351.1189 -2213.2662 -2213.2662 12756.035 -12756.035
Loop time of 0.0460532 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.71457352 -2213.25268374 -2213.26622677
Force two-norm initial, final = 69.075 0.345064
Force max component initial, final = 7.11859 0.0373438
Final line search alpha, max atom move = 0.0502217 0.00187547
Iterations, force evaluations = 21 39
Pair time (%) = 0.200899 (436.233)
Neigh time (%) = 0.00337267 (7.32342)
Comm time (%) = 0.00119877 (2.60301)
Outpt time (%) = 0.000601053 (1.30513)
Other time (%) = -0.160018 (-347.465)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2550 0 -2213.2814 -2213.2814 -3378.0814 3378.0814
2560 4.2849711e-10 -2213.2814 -2213.2814 -3378.0816 3378.0816
2570 4.6980057e-09 -2213.2814 -2213.2814 -3378.0836 3378.0836
2580 2.293422e-08 -2213.2814 -2213.2814 -3378.0927 3378.0927
2590 1.2312959e-07 -2213.2815 -2213.2815 -3378.1426 3378.1426
2600 4.819363e-07 -2213.2817 -2213.2817 -3378.3235 3378.3235
2610 2.2384021e-06 -2213.2828 -2213.2828 -3379.224 3379.224
2620 7.338941e-06 -2213.286 -2213.286 -3382.1198 3382.1198
2630 1.62018e-05 -2213.2929 -2213.2929 -3390.9425 3390.9425
2640 2.1792598e-05 -2213.3015 -2213.3015 -3387.1555 3387.1555
2650 5.0838057e-05 -2213.3251 -2213.3251 -3386.205 3386.205
2660 5.2914378e-06 -2213.3336 -2213.3336 -3378.1742 3378.1742
2670 2.7579786e-06 -2213.3371 -2213.3371 -3383.3033 3383.3033
2680 6.738777e-08 -2213.3372 -2213.3372 -3382.8455 3382.8455
2690 1.8463294e-07 -2213.3372 -2213.3372 -3383.2776 3383.2776
2700 3.018692e-07 -2213.3374 -2213.3374 -3383.6001 3383.6001
2708 2.9423882e-10 -2213.3374 -2213.3374 -3383.4866 3383.4866
Loop time of 0.15756 on 1 procs for 158 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.2814196 -2213.33737312 -2213.33737321
Force two-norm initial, final = 0.704352 0.00979109
Force max component initial, final = 0.083632 0.000808431
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 158 158
Pair time (%) = 0.140952 (89.4594)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00127077 (0.806531)
Outpt time (%) = 0.00102997 (0.653699)
Other time (%) = 0.014307 (9.08036)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2708 0 -2213.3374 -2213.3374 -3383.4866 3383.4866
2709 6.7141083e-16 -2213.3374 -2213.3374 -3383.4866 3383.4866
Loop time of 0.00212097 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737321 -2213.33737321 -2213.33737321
Force two-norm initial, final = 0.00979109 0.00979109
Force max component initial, final = 0.000808431 0.000808431
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00189018 (89.1187)
Neigh time (%) = 0 (0)
Comm time (%) = 1.62125e-05 (0.764388)
Outpt time (%) = 0 (0)
Other time (%) = 0.000214577 (10.1169)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2550 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2560 2391.6764 -2027.8669 -2027.8669 15285.212 -15285.212
2570 2403.4434 -2029.2934 -2029.2934 14837.556 -14837.556
2580 2399.6464 -2029.7269 -2029.7269 13678.086 -13678.086
2590 2358.8034 -2027.74 -2027.74 13289.325 -13289.325
2600 2349.4116 -2027.8013 -2027.8013 14056.515 -14056.515
Loop time of 0.123467 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.96094 Mbytes
Step Temp PotEng pe Press press
2600 2349.4116 -2027.8013 -2027.8013 14056.515 -14056.515
2621 2349.4116 -2213.2668 -2213.2668 12744.08 -12744.08
Loop time of 0.0459111 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.80126767 -2213.2547417 -2213.26682443
Force two-norm initial, final = 69.0563 0.430468
Force max component initial, final = 7.11621 0.0352718
Final line search alpha, max atom move = 0.0625 0.00220449
Iterations, force evaluations = 21 39
Pair time (%) = 0.165205 (359.837)
Neigh time (%) = 0.00334215 (7.27962)
Comm time (%) = 0.000854969 (1.86223)
Outpt time (%) = 0.00033617 (0.73222)
Other time (%) = -0.123827 (-269.712)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2600 0 -2213.2814 -2213.2814 -3378.0814 3378.0814
2610 4.2849718e-10 -2213.2814 -2213.2814 -3378.0816 3378.0816
2620 4.6980157e-09 -2213.2814 -2213.2814 -3378.0836 3378.0836
2630 2.293458e-08 -2213.2814 -2213.2814 -3378.0927 3378.0927
2640 1.2313848e-07 -2213.2815 -2213.2815 -3378.1426 3378.1426
2650 4.8211426e-07 -2213.2817 -2213.2817 -3378.3236 3378.3236
2660 2.2417512e-06 -2213.2828 -2213.2828 -3379.2246 3379.2246
2670 7.3963769e-06 -2213.286 -2213.286 -3382.1277 3382.1277
2680 1.6617504e-05 -2213.2929 -2213.2929 -3390.9999 3390.9999
2690 2.1477775e-05 -2213.3015 -2213.3015 -3387.2029 3387.2029
2700 4.9736341e-05 -2213.325 -2213.325 -3386.627 3386.627
2710 6.6750642e-06 -2213.3355 -2213.3355 -3383.608 3383.608
2720 6.6080341e-07 -2213.3356 -2213.3356 -3383.0167 3383.0167
2730 1.0729542e-06 -2213.3361 -2213.3361 -3383.1093 3383.1093
2740 3.0952747e-06 -2213.3366 -2213.3366 -3380.4717 3380.4717
2750 4.0449443e-08 -2213.3372 -2213.3372 -3383.5972 3383.5972
2760 1.4355476e-07 -2213.3372 -2213.3372 -3383.818 3383.818
2770 4.0105041e-08 -2213.3373 -2213.3373 -3383.8321 3383.8321
2772 1.1653733e-07 -2213.3374 -2213.3374 -3383.4539 3383.4539
Loop time of 0.170999 on 1 procs for 172 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.2814196 -2213.33734721 -2213.33735984
Force two-norm initial, final = 0.704352 0.00926319
Force max component initial, final = 0.083632 0.000866226
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 172 172
Pair time (%) = 0.153544 (89.7921)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00142694 (0.83447)
Outpt time (%) = 0.00115705 (0.676638)
Other time (%) = 0.0148714 (8.69675)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2772 0 -2213.3374 -2213.3374 -3383.4539 3383.4539
2773 6.0096295e-16 -2213.3374 -2213.3374 -3383.4539 3383.4539
Loop time of 0.0021441 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33735984 -2213.33735984 -2213.33735984
Force two-norm initial, final = 0.00926319 0.00926319
Force max component initial, final = 0.000866226 0.000866226
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00187325 (87.368)
Neigh time (%) = 0 (0)
Comm time (%) = 1.69277e-05 (0.789503)
Outpt time (%) = 0 (0)
Other time (%) = 0.000253916 (11.8425)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2500 2290.6469 -2025.4626 -2025.4626 14075.039 -14075.039
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
2500 2290.6469 -2025.4626 -2025.4626 14075.039 -14075.039
2510 2297.5821 -2026.5091 -2026.5091 14073.29 -14073.29
2520 2445.8237 -2036.8214 -2036.8214 14432.071 -14432.071
2530 2500.8478 -2041.1155 -2041.1155 14997.267 -14997.267
2540 2359.903 -2032.6103 -2032.6103 16172.382 -16172.382
2550 2345.8682 -2032.5017 -2032.5017 15431.88 -15431.88
Loop time of 0.12265 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.96912 Mbytes
Step Temp PotEng pe Press press
2550 2345.8682 -2032.5017 -2032.5017 15431.88 -15431.88
2572 2345.8682 -2213.3 -2213.3 12723.956 -12723.956
Loop time of 0.0544801 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2032.50174972 -2213.281521 -2213.2999915
Force two-norm initial, final = 69.4604 0.53269
Force max component initial, final = 6.53395 0.0661065
Final line search alpha, max atom move = 0.061769 0.00408333
Iterations, force evaluations = 22 48
Pair time (%) = 0.173529 (318.518)
Neigh time (%) = 0.00266075 (4.8839)
Comm time (%) = 0.000895739 (1.64416)
Outpt time (%) = 0.000337839 (0.620115)
Other time (%) = -0.122943 (-225.666)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2550 0 -2213.2185 -2213.2185 -3391.4696 3391.4696
2560 4.2857314e-10 -2213.2185 -2213.2185 -3391.4697 3391.4697
2570 4.6990197e-09 -2213.2185 -2213.2185 -3391.47 3391.47
2580 2.2943412e-08 -2213.2185 -2213.2185 -3391.4717 3391.4717
2590 1.2329819e-07 -2213.2186 -2213.2186 -3391.4807 3391.4807
2600 4.8443616e-07 -2213.2188 -2213.2188 -3391.5134 3391.5134
2610 2.2919229e-06 -2213.2199 -2213.2199 -3391.6741 3391.6741
2620 8.0958711e-06 -2213.2234 -2213.2234 -3392.1675 3392.1675
2630 2.8196929e-05 -2213.2357 -2213.2357 -3393.3947 3393.3947
2640 5.9722666e-05 -2213.2592 -2213.2592 -3392.3116 3392.3116
2650 0.00012798093 -2213.3163 -2213.3163 -3384.5281 3384.5281
2660 3.4246317e-06 -2213.333 -2213.333 -3381.4695 3381.4695
2670 1.3404307e-06 -2213.336 -2213.336 -3383.8129 3383.8129
2680 1.5076722e-06 -2213.3365 -2213.3365 -3383.4983 3383.4983
2690 6.1239695e-07 -2213.337 -2213.337 -3383.0948 3383.0948
2700 1.0311296e-07 -2213.3371 -2213.3371 -3383.4367 3383.4367
2710 2.6294704e-07 -2213.3372 -2213.3372 -3383.6036 3383.6036
2720 1.6904733e-08 -2213.3373 -2213.3373 -3383.4221 3383.4221
2730 9.6147927e-08 -2213.3373 -2213.3373 -3383.3538 3383.3538
2731 1.1665408e-07 -2213.3374 -2213.3374 -3383.3828 3383.3828
Loop time of 0.175804 on 1 procs for 181 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.21848611 -2213.33733904 -2213.33735066
Force two-norm initial, final = 0.704414 0.00829722
Force max component initial, final = 0.106027 0.000918142
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 181 181
Pair time (%) = 0.161448 (91.834)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0014534 (0.826715)
Outpt time (%) = 0.00121784 (0.692727)
Other time (%) = 0.0116849 (6.64654)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2731 0 -2213.3374 -2213.3374 -3383.3828 3383.3828
2732 4.8216053e-16 -2213.3374 -2213.3374 -3383.3828 3383.3828
Loop time of 0.00207591 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33735066 -2213.33735066 -2213.33735066
Force two-norm initial, final = 0.00829722 0.00829722
Force max component initial, final = 0.000918142 0.000918142
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00187492 (90.3181)
Neigh time (%) = 0 (0)
Comm time (%) = 1.62125e-05 (0.780981)
Outpt time (%) = 0 (0)
Other time (%) = 0.000184774 (8.90088)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2550 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2560 2388.4936 -2027.9003 -2027.9003 15257.446 -15257.446
2570 2397.9433 -2029.4677 -2029.4677 14774.602 -14774.602
2580 2391.4516 -2030.0708 -2030.0708 13585.461 -13585.461
2590 2347.5405 -2028.2768 -2028.2768 13172.655 -13172.655
2600 2335.735 -2028.6136 -2028.6136 13910.482 -13910.482
Loop time of 0.123124 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.46503 Mbytes
Step Temp PotEng pe Press press
2600 2335.735 -2028.6136 -2028.6136 13910.482 -13910.482
2622 2335.735 -2213.2971 -2213.2971 12658.902 -12658.902
Loop time of 0.048476 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2028.61364284 -2213.2801924 -2213.29711694
Force two-norm initial, final = 68.8949 0.587498
Force max component initial, final = 7.09529 0.155853
Final line search alpha, max atom move = 0.0793552 0.0123677
Iterations, force evaluations = 22 42
Pair time (%) = 0.167382 (345.289)
Neigh time (%) = 0.00333691 (6.88363)
Comm time (%) = 0.000886202 (1.82813)
Outpt time (%) = 0.000329733 (0.680199)
Other time (%) = -0.123459 (-254.681)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2600 0 -2213.2185 -2213.2185 -3391.4696 3391.4696
2610 4.2857313e-10 -2213.2185 -2213.2185 -3391.4697 3391.4697
2620 4.6990181e-09 -2213.2185 -2213.2185 -3391.47 3391.47
2630 2.2943353e-08 -2213.2185 -2213.2185 -3391.4717 3391.4717
2640 1.2329674e-07 -2213.2186 -2213.2186 -3391.4807 3391.4807
2650 4.8440832e-07 -2213.2188 -2213.2188 -3391.5134 3391.5134
2660 2.291499e-06 -2213.2199 -2213.2199 -3391.674 3391.674
2670 8.0962066e-06 -2213.2234 -2213.2234 -3392.1675 3392.1675
2680 2.8821882e-05 -2213.2358 -2213.2358 -3393.3958 3393.3958
2690 6.1741045e-05 -2213.2599 -2213.2599 -3392.2466 3392.2466
2700 0.00012228753 -2213.3156 -2213.3156 -3384.7012 3384.7012
2710 2.4826137e-06 -2213.3358 -2213.3358 -3383.1849 3383.1849
2720 8.1166879e-07 -2213.3368 -2213.3368 -3383.6126 3383.6126
2730 5.1676527e-08 -2213.3368 -2213.3368 -3383.2406 3383.2406
2740 1.9675341e-07 -2213.337 -2213.337 -3383.5085 3383.5085
2750 3.9528118e-07 -2213.3372 -2213.3372 -3383.2476 3383.2476
2760 9.6863037e-08 -2213.3373 -2213.3373 -3383.4148 3383.4148
2770 1.2787633e-08 -2213.3374 -2213.3374 -3383.4065 3383.4065
2780 4.255753e-08 -2213.3374 -2213.3374 -3383.4298 3383.4298
2790 3.9710187e-09 -2213.3374 -2213.3374 -3383.4071 3383.4071
2792 7.5235864e-09 -2213.3374 -2213.3374 -3383.399 3383.399
Loop time of 0.187818 on 1 procs for 192 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.21848611 -2213.33738042 -2213.3373814
Force two-norm initial, final = 0.704414 0.00369624
Force max component initial, final = 0.106027 0.00031366
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 192 192
Pair time (%) = 0.171157 (91.1292)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00154519 (0.822706)
Outpt time (%) = 0.00127816 (0.680532)
Other time (%) = 0.0138376 (7.36754)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2792 0 -2213.3374 -2213.3374 -3383.399 3383.399
2800 6.6076545e-15 -2213.3374 -2213.3374 -3383.399 3383.399
2810 8.3397064e-14 -2213.3374 -2213.3374 -3383.399 3383.399
2820 4.6328533e-13 -2213.3374 -2213.3374 -3383.399 3383.399
2830 2.3933079e-12 -2213.3374 -2213.3374 -3383.399 3383.399
2840 1.0114822e-11 -2213.3374 -2213.3374 -3383.399 3383.399
2850 4.5798886e-11 -2213.3374 -2213.3374 -3383.399 3383.399
2860 1.7768167e-10 -2213.3374 -2213.3374 -3383.3989 3383.3989
2870 7.021824e-10 -2213.3374 -2213.3374 -3383.3987 3383.3987
2880 2.2862284e-09 -2213.3374 -2213.3374 -3383.3979 3383.3979
2890 6.7949227e-09 -2213.3374 -2213.3374 -3383.3941 3383.3941
2900 4.7472014e-12 -2213.3374 -2213.3374 -3383.3922 3383.3922
2910 1.1826612e-10 -2213.3374 -2213.3374 -3383.3929 3383.3929
2920 3.1472474e-10 -2213.3374 -2213.3374 -3383.3873 3383.3873
2930 5.9187274e-11 -2213.3374 -2213.3374 -3383.3955 3383.3955
2940 2.7311099e-13 -2213.3374 -2213.3374 -3383.395 3383.395
2941 3.9391473e-13 -2213.3374 -2213.3374 -3383.395 3383.395
Loop time of 0.144749 on 1 procs for 149 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3373814 -2213.3373891 -2213.3373891
Force two-norm initial, final = 0.00369624 4.78355e-05
Force max component initial, final = 0.00031366 3.90336e-06
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 149 149
Pair time (%) = 0.132182 (91.3184)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00119662 (0.826689)
Outpt time (%) = 0.00100851 (0.696731)
Other time (%) = 0.0103614 (7.15821)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2600 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2610 2384.1454 -2027.948 -2027.948 15219.15 -15219.15
2620 2391.2819 -2029.7016 -2029.7016 14695.246 -14695.246
2630 2382.6674 -2030.4898 -2030.4898 13482.85 -13482.85
2640 2336.9747 -2028.861 -2028.861 13065.007 -13065.007
2650 2325.2127 -2029.4158 -2029.4158 13801.209 -13801.209
Loop time of 0.123106 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.96094 Mbytes
Step Temp PotEng pe Press press
2650 2325.2127 -2029.4158 -2029.4158 13801.209 -13801.209
2670 2325.2127 -2213.2674 -2213.2674 12581.173 -12581.173
Loop time of 0.0421751 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2029.41575469 -2213.2488983 -2213.26741921
Force two-norm initial, final = 68.7534 0.613231
Force max component initial, final = 7.07645 0.0841613
Final line search alpha, max atom move = 0.0726548 0.00611472
Iterations, force evaluations = 20 35
Pair time (%) = 0.291525 (691.227)
Neigh time (%) = 0.00333023 (7.89621)
Comm time (%) = 0.00199842 (4.7384)
Outpt time (%) = 0.00134039 (3.17816)
Other time (%) = -0.256019 (-607.04)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2650 0 -2213.2185 -2213.2185 -3391.4696 3391.4696
2660 4.2857304e-10 -2213.2185 -2213.2185 -3391.4697 3391.4697
2670 4.6990044e-09 -2213.2185 -2213.2185 -3391.47 3391.47
2680 2.2942865e-08 -2213.2185 -2213.2185 -3391.4717 3391.4717
2690 1.2328464e-07 -2213.2186 -2213.2186 -3391.4807 3391.4807
2700 4.8416531e-07 -2213.2188 -2213.2188 -3391.5134 3391.5134
2710 2.2868411e-06 -2213.2199 -2213.2199 -3391.6739 3391.6739
2720 8.0104623e-06 -2213.2234 -2213.2234 -3392.1658 3392.1658
2730 2.7362839e-05 -2213.2356 -2213.2356 -3393.3883 3393.3883
2740 6.287476e-05 -2213.2593 -2213.2593 -3392.2855 3392.2855
2750 0.00013050831 -2213.3165 -2213.3165 -3384.5272 3384.5272
2760 3.2489048e-06 -2213.3355 -2213.3355 -3382.6972 3382.6972
2770 1.1170246e-06 -2213.3366 -2213.3366 -3383.7739 3383.7739
2780 6.0268749e-08 -2213.3367 -2213.3367 -3383.2666 3383.2666
2790 2.5905493e-07 -2213.3368 -2213.3368 -3383.5637 3383.5637
2800 6.5736836e-07 -2213.3372 -2213.3372 -3383.4019 3383.4019
2810 1.5935503e-07 -2213.3373 -2213.3373 -3383.5421 3383.5421
2820 1.6882122e-08 -2213.3374 -2213.3374 -3383.3716 3383.3716
2825 3.4641151e-08 -2213.3374 -2213.3374 -3383.383 3383.383
Loop time of 0.169769 on 1 procs for 175 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.21848611 -2213.33736129 -2213.33736551
Force two-norm initial, final = 0.704414 0.00713556
Force max component initial, final = 0.106027 0.000681092
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 175 175
Pair time (%) = 0.156029 (91.9065)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00142956 (0.84206)
Outpt time (%) = 0.00116014 (0.683366)
Other time (%) = 0.0111506 (6.5681)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2825 0 -2213.3374 -2213.3374 -3383.383 3383.383
2826 3.5660113e-16 -2213.3374 -2213.3374 -3383.383 3383.383
Loop time of 0.00209379 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33736551 -2213.33736551 -2213.33736551
Force two-norm initial, final = 0.00713556 0.00713556
Force max component initial, final = 0.000681092 0.000681092
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00186181 (88.9205)
Neigh time (%) = 0 (0)
Comm time (%) = 1.38283e-05 (0.660442)
Outpt time (%) = 0 (0)
Other time (%) = 0.000218153 (10.419)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2550 2345.8682 -2032.5017 -2032.5017 15431.88 -15431.88
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
2550 2345.8682 -2032.5017 -2032.5017 15431.88 -15431.88
2560 2383.8815 -2036.3159 -2036.3159 14440.241 -14440.241
2570 2377.7616 -2037.2229 -2037.2229 13761.07 -13761.07
2580 2281.2512 -2032.055 -2032.055 14922.039 -14922.039
2590 2279.0532 -2032.9481 -2032.9481 13609.845 -13609.845
2600 2203.5753 -2028.7603 -2028.7603 12536.748 -12536.748
Loop time of 0.122778 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.96912 Mbytes
Step Temp PotEng pe Press press
2600 2203.5753 -2028.7603 -2028.7603 12536.748 -12536.748
2623 2203.5753 -2213.3129 -2213.3129 11749.262 -11749.262
Loop time of 0.0610392 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2028.76028029 -2213.29229062 -2213.31286621
Force two-norm initial, final = 69.4409 0.558296
Force max component initial, final = 5.78926 0.0508422
Final line search alpha, max atom move = 0.0827779 0.00420861
Iterations, force evaluations = 23 56
Pair time (%) = 0.179371 (293.862)
Neigh time (%) = 0.00331712 (5.4344)
Comm time (%) = 0.000988007 (1.61864)
Outpt time (%) = 0.00032711 (0.535902)
Other time (%) = -0.122964 (-201.451)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2600 0 -2213.3 -2213.3 -3387.6237 3387.6237
2610 2.4508625e-10 -2213.3 -2213.3 -3387.6237 3387.6237
2620 2.6872e-09 -2213.3 -2213.3 -3387.6238 3387.6238
2630 1.3120345e-08 -2213.3 -2213.3 -3387.6239 3387.6239
2640 7.0503834e-08 -2213.3 -2213.3 -3387.6246 3387.6246
2650 2.7693889e-07 -2213.3002 -2213.3002 -3387.6269 3387.6269
2660 1.3084908e-06 -2213.3008 -2213.3008 -3387.6365 3387.6365
2670 4.6032699e-06 -2213.3028 -2213.3028 -3387.637 3387.637
2680 1.5866951e-05 -2213.3095 -2213.3095 -3387.1443 3387.1443
2690 3.2229477e-05 -2213.3216 -2213.3216 -3385.2567 3385.2567
2700 2.428763e-05 -2213.3322 -2213.3322 -3383.4871 3383.4871
2710 9.3349402e-07 -2213.3354 -2213.3354 -3383.5837 3383.5837
2720 4.6874582e-07 -2213.3366 -2213.3366 -3383.1263 3383.1263
2730 7.8330935e-08 -2213.3367 -2213.3367 -3383.2967 3383.2967
2740 6.6027574e-07 -2213.3371 -2213.3371 -3383.1516 3383.1516
2750 9.842225e-10 -2213.3374 -2213.3374 -3383.2976 3383.2976
2754 7.2959846e-09 -2213.3374 -2213.3374 -3383.3534 3383.3534
Loop time of 0.151464 on 1 procs for 154 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.2999915 -2213.33736809 -2213.3373689
Force two-norm initial, final = 0.53269 0.00745074
Force max component initial, final = 0.0661065 0.000838494
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 154 154
Pair time (%) = 0.137602 (90.8482)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00122356 (0.807825)
Outpt time (%) = 0.0010128 (0.668675)
Other time (%) = 0.0116253 (7.67528)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2754 0 -2213.3374 -2213.3374 -3383.3534 3383.3534
2755 3.8879869e-16 -2213.3374 -2213.3374 -3383.3534 3383.3534
Loop time of 0.00206494 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3373689 -2213.3373689 -2213.3373689
Force two-norm initial, final = 0.00745074 0.00745074
Force max component initial, final = 0.000838494 0.000838494
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.001863 (90.2205)
Neigh time (%) = 0 (0)
Comm time (%) = 1.62125e-05 (0.785129)
Outpt time (%) = 0 (0)
Other time (%) = 0.000185728 (8.99434)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2600 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2610 2390.5484 -2027.8819 -2027.8819 15274.824 -15274.824
2620 2402.5913 -2029.3501 -2029.3501 14823.775 -14823.775
2630 2399.5313 -2029.7853 -2029.7853 13673.663 -13673.663
2640 2359.9121 -2027.7585 -2027.7585 13303.975 -13303.975
2650 2352.5671 -2027.7624 -2027.7624 14093.988 -14093.988
Loop time of 0.123086 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.46503 Mbytes
Step Temp PotEng pe Press press
2650 2352.5671 -2027.7624 -2027.7624 14093.988 -14093.988
2671 2352.5671 -2213.2666 -2213.2666 12765.573 -12765.573
Loop time of 0.0459139 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.76240735 -2213.25376541 -2213.26663661
Force two-norm initial, final = 69.0807 0.382703
Force max component initial, final = 7.11891 0.0337521
Final line search alpha, max atom move = 0.0577793 0.00195017
Iterations, force evaluations = 21 39
Pair time (%) = 0.164838 (359.015)
Neigh time (%) = 0.00331068 (7.21062)
Comm time (%) = 0.00084877 (1.84861)
Outpt time (%) = 0.00033021 (0.719193)
Other time (%) = -0.123414 (-268.794)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2650 0 -2213.3 -2213.3 -3387.6237 3387.6237
2660 2.450862e-10 -2213.3 -2213.3 -3387.6237 3387.6237
2670 2.6871922e-09 -2213.3 -2213.3 -3387.6238 3387.6238
2680 1.3120067e-08 -2213.3 -2213.3 -3387.6239 3387.6239
2690 7.0496923e-08 -2213.3 -2213.3 -3387.6246 3387.6246
2700 2.7679926e-07 -2213.3002 -2213.3002 -3387.6269 3387.6269
2710 1.3057438e-06 -2213.3008 -2213.3008 -3387.6365 3387.6365
2720 4.5475339e-06 -2213.3028 -2213.3028 -3387.6371 3387.6371
2730 1.4607166e-05 -2213.3093 -2213.3093 -3387.1653 3387.1653
2740 2.7921911e-05 -2213.3206 -2213.3206 -3385.382 3385.382
2750 2.6972794e-05 -2213.3324 -2213.3324 -3383.483 3383.483
2760 8.336847e-07 -2213.3363 -2213.3363 -3383.213 3383.213
2770 2.5577174e-07 -2213.3367 -2213.3367 -3383.1938 3383.1938
2780 8.5649536e-07 -2213.3372 -2213.3372 -3383.1789 3383.1789
2790 1.4850095e-08 -2213.3374 -2213.3374 -3383.3921 3383.3921
2800 3.9212672e-09 -2213.3374 -2213.3374 -3383.3707 3383.3707
2810 1.54076e-08 -2213.3374 -2213.3374 -3383.3708 3383.3708
2813 1.2746338e-08 -2213.3374 -2213.3374 -3383.3895 3383.3895
Loop time of 0.158753 on 1 procs for 163 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.2999915 -2213.33738491 -2213.33738525
Force two-norm initial, final = 0.53269 0.00356462
Force max component initial, final = 0.0661065 0.000444652
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 163 163
Pair time (%) = 0.145135 (91.4222)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00130677 (0.823148)
Outpt time (%) = 0.0010829 (0.682127)
Other time (%) = 0.0112278 (7.07253)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2813 0 -2213.3374 -2213.3374 -3383.3895 3383.3895
2814 8.8992284e-17 -2213.3374 -2213.3374 -3383.3895 3383.3895
Loop time of 0.00206304 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738525 -2213.33738525 -2213.33738525
Force two-norm initial, final = 0.00356462 0.00356462
Force max component initial, final = 0.000444652 0.000444652
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.001863 (90.3039)
Neigh time (%) = 0 (0)
Comm time (%) = 1.54972e-05 (0.751185)
Outpt time (%) = 0 (0)
Other time (%) = 0.000184536 (8.94487)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2650 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2660 2394.1745 -2027.8414 -2027.8414 15306.873 -15306.873
2670 2408.0038 -2029.1555 -2029.1555 14888.874 -14888.874
2680 2406.6817 -2029.443 -2029.443 13756.99 -13756.99
2690 2368.7608 -2027.2814 -2027.2814 13393.141 -13393.141
2700 2361.9297 -2027.0919 -2027.0919 14191.093 -14191.093
Loop time of 0.122911 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.96094 Mbytes
Step Temp PotEng pe Press press
2700 2361.9297 -2027.0919 -2027.0919 14191.093 -14191.093
2722 2361.9297 -2213.3094 -2213.3094 12834.701 -12834.701
Loop time of 0.0502508 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.09190445 -2213.29540428 -2213.30940628
Force two-norm initial, final = 69.2002 0.328711
Force max component initial, final = 7.13475 0.0555882
Final line search alpha, max atom move = 0.0525833 0.00292301
Iterations, force evaluations = 22 44
Pair time (%) = 0.168921 (336.157)
Neigh time (%) = 0.0033226 (6.61204)
Comm time (%) = 0.000902176 (1.79535)
Outpt time (%) = 0.000335932 (0.668511)
Other time (%) = -0.123231 (-245.233)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2700 0 -2213.3 -2213.3 -3387.6237 3387.6237
2710 2.4508618e-10 -2213.3 -2213.3 -3387.6237 3387.6237
2720 2.6871884e-09 -2213.3 -2213.3 -3387.6238 3387.6238
2730 1.3119933e-08 -2213.3 -2213.3 -3387.6239 3387.6239
2740 7.0493634e-08 -2213.3 -2213.3 -3387.6246 3387.6246
2750 2.7673431e-07 -2213.3002 -2213.3002 -3387.6269 3387.6269
2760 1.3045944e-06 -2213.3008 -2213.3008 -3387.6365 3387.6365
2770 4.5331206e-06 -2213.3028 -2213.3028 -3387.6371 3387.6371
2780 1.4732586e-05 -2213.3093 -2213.3093 -3387.1651 3387.1651
2790 3.0020108e-05 -2213.3209 -2213.3209 -3385.3487 3385.3487
2800 2.7928761e-05 -2213.3324 -2213.3324 -3383.3436 3383.3436
2810 1.1127274e-06 -2213.3356 -2213.3356 -3382.5663 3382.5663
2820 4.2577838e-07 -2213.3367 -2213.3367 -3383.2529 3383.2529
2830 9.224527e-07 -2213.3371 -2213.3371 -3383.1158 3383.1158
2840 3.4413771e-08 -2213.3373 -2213.3373 -3383.4382 3383.4382
2850 5.8546564e-08 -2213.3373 -2213.3373 -3383.5544 3383.5544
2858 2.4707715e-08 -2213.3374 -2213.3374 -3383.3931 3383.3931
Loop time of 0.154409 on 1 procs for 158 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.2999915 -2213.33736319 -2213.33736669
Force two-norm initial, final = 0.53269 0.00962101
Force max component initial, final = 0.0661065 0.00101179
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 158 158
Pair time (%) = 0.140628 (91.0753)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00126624 (0.820057)
Outpt time (%) = 0.00102878 (0.666267)
Other time (%) = 0.0114856 (7.43841)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2858 0 -2213.3374 -2213.3374 -3383.3931 3383.3931
2859 6.4828751e-16 -2213.3374 -2213.3374 -3383.3931 3383.3931
Loop time of 0.002074 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33736669 -2213.33736669 -2213.33736669
Force two-norm initial, final = 0.00962101 0.00962101
Force max component initial, final = 0.00101179 0.00101179
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00186205 (89.7804)
Neigh time (%) = 0 (0)
Comm time (%) = 1.78814e-05 (0.862168)
Outpt time (%) = 0 (0)
Other time (%) = 0.000194073 (9.3574)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2600 2203.5753 -2028.7603 -2028.7603 12536.748 -12536.748
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
2600 2203.5753 -2028.7603 -2028.7603 12536.748 -12536.748
2610 2269.8271 -2033.226 -2033.226 11579.971 -11579.971
2620 2298.4481 -2035.0279 -2035.0279 13159.899 -13159.899
2630 2304.2756 -2035.2279 -2035.2279 14820.266 -14820.266
2640 2290.7793 -2034.0549 -2034.0549 15928.458 -15928.458
2650 2336.1648 -2036.7014 -2036.7014 15556.136 -15556.136
Loop time of 0.122087 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.96912 Mbytes
Step Temp PotEng pe Press press
2650 2336.1648 -2036.7014 -2036.7014 15556.136 -15556.136
2672 2336.1648 -2213.2839 -2213.2839 12657.598 -12657.598
Loop time of 0.0582159 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2036.7013549 -2213.27613086 -2213.28389711
Force two-norm initial, final = 68.2911 0.392783
Force max component initial, final = 5.37245 0.0302606
Final line search alpha, max atom move = 0.0625 0.00189129
Iterations, force evaluations = 22 52
Pair time (%) = 0.176676 (303.484)
Neigh time (%) = 0.00264287 (4.53978)
Comm time (%) = 0.000919104 (1.57879)
Outpt time (%) = 0.00032711 (0.561892)
Other time (%) = -0.122349 (-210.164)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2650 0 -2213.3129 -2213.3129 -3385.0412 3385.0412
2660 2.6921442e-10 -2213.3129 -2213.3129 -3385.0413 3385.0413
2670 2.9517355e-09 -2213.3129 -2213.3129 -3385.0415 3385.0415
2680 1.4411644e-08 -2213.3129 -2213.3129 -3385.0423 3385.0423
2690 7.7434145e-08 -2213.3129 -2213.3129 -3385.0469 3385.0469
2700 3.0402686e-07 -2213.3131 -2213.3131 -3385.0636 3385.0636
2710 1.4331988e-06 -2213.3137 -2213.3137 -3385.1447 3385.1447
2720 4.9830722e-06 -2213.3159 -2213.3159 -3385.3787 3385.3787
2730 1.4974375e-05 -2213.3223 -2213.3223 -3385.6387 3385.6387
2740 1.2120767e-05 -2213.3271 -2213.3271 -3383.5431 3383.5431
2750 1.4344392e-05 -2213.3334 -2213.3334 -3383.9224 3383.9224
2760 1.3277471e-06 -2213.3368 -2213.3368 -3382.8777 3382.8777
2770 1.8421312e-07 -2213.3372 -2213.3372 -3383.3134 3383.3134
2780 1.7020549e-07 -2213.3373 -2213.3373 -3383.3851 3383.3851
2790 5.6792213e-08 -2213.3374 -2213.3374 -3383.3588 3383.3588
2800 5.1410246e-09 -2213.3374 -2213.3374 -3383.3712 3383.3712
2810 1.0900238e-08 -2213.3374 -2213.3374 -3383.3981 3383.3981
2820 3.2849064e-09 -2213.3374 -2213.3374 -3383.3961 3383.3961
2823 1.1154206e-08 -2213.3374 -2213.3374 -3383.3924 3383.3924
Loop time of 0.16767 on 1 procs for 173 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.31286621 -2213.33738695 -2213.33738715
Force two-norm initial, final = 0.558296 0.00377477
Force max component initial, final = 0.0508422 0.000272973
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 173 173
Pair time (%) = 0.153956 (91.8209)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00138617 (0.826722)
Outpt time (%) = 0.00113869 (0.679124)
Other time (%) = 0.011189 (6.67322)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2823 0 -2213.3374 -2213.3374 -3383.3924 3383.3924
2824 9.9794613e-17 -2213.3374 -2213.3374 -3383.3924 3383.3924
Loop time of 0.00207281 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738715 -2213.33738715 -2213.33738715
Force two-norm initial, final = 0.00377477 0.00377477
Force max component initial, final = 0.000272973 0.000272973
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00186205 (89.8321)
Neigh time (%) = 0 (0)
Comm time (%) = 1.78814e-05 (0.862664)
Outpt time (%) = 0 (0)
Other time (%) = 0.000192881 (9.30527)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2650 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2660 2404.2963 -2027.7248 -2027.7248 15396.977 -15396.977
2670 2421.9862 -2028.6168 -2028.6168 15061.924 -15061.924
2680 2424.0663 -2028.5507 -2028.5507 13962.665 -13962.665
2690 2389.1857 -2026.1079 -2026.1079 13593.949 -13593.949
2700 2381.8872 -2025.4959 -2025.4959 14393.28 -14393.28
Loop time of 0.122971 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.46503 Mbytes
Step Temp PotEng pe Press press
2700 2381.8872 -2025.4959 -2025.4959 14393.28 -14393.28
2720 2381.8872 -2213.2586 -2213.2586 12967.528 -12967.528
Loop time of 0.0405929 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.49593582 -2213.24167135 -2213.25858867
Force two-norm initial, final = 69.4664 1.0491
Force max component initial, final = 7.17047 0.121913
Final line search alpha, max atom move = 0.0288044 0.00351164
Iterations, force evaluations = 20 33
Pair time (%) = 0.159514 (392.961)
Neigh time (%) = 0.00332665 (8.19516)
Comm time (%) = 0.000818491 (2.01634)
Outpt time (%) = 0.000326872 (0.805244)
Other time (%) = -0.123394 (-303.978)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2700 0 -2213.3129 -2213.3129 -3385.0412 3385.0412
2710 2.6921466e-10 -2213.3129 -2213.3129 -3385.0413 3385.0413
2720 2.9517724e-09 -2213.3129 -2213.3129 -3385.0415 3385.0415
2730 1.4412964e-08 -2213.3129 -2213.3129 -3385.0423 3385.0423
2740 7.746684e-08 -2213.3129 -2213.3129 -3385.0469 3385.0469
2750 3.04684e-07 -2213.3131 -2213.3131 -3385.0636 3385.0636
2760 1.4458291e-06 -2213.3137 -2213.3137 -3385.145 3385.145
2770 5.2186649e-06 -2213.3159 -2213.3159 -3385.382 3385.382
2780 1.7718047e-05 -2213.3227 -2213.3227 -3385.6051 3385.6051
2790 1.1396373e-05 -2213.3271 -2213.3271 -3383.4914 3383.4914
2800 1.1571364e-05 -2213.3329 -2213.3329 -3384.425 3384.425
2810 1.9864453e-08 -2213.3351 -2213.3351 -3383.9717 3383.9717
2820 7.38596e-07 -2213.3355 -2213.3355 -3383.4911 3383.4911
2830 1.6254021e-06 -2213.3364 -2213.3364 -3383.5931 3383.5931
2840 1.620397e-07 -2213.337 -2213.337 -3383.4223 3383.4223
2850 8.5883397e-08 -2213.3371 -2213.3371 -3383.4298 3383.4298
2860 2.7140827e-07 -2213.3373 -2213.3373 -3383.3514 3383.3514
2870 3.5875956e-08 -2213.3373 -2213.3373 -3383.3832 3383.3832
2880 4.605725e-08 -2213.3374 -2213.3374 -3383.3687 3383.3687
2890 5.7882583e-09 -2213.3374 -2213.3374 -3383.3862 3383.3862
2895 1.5135126e-08 -2213.3374 -2213.3374 -3383.3943 3383.3943
Loop time of 0.18947 on 1 procs for 195 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.31286621 -2213.33736694 -2213.33736856
Force two-norm initial, final = 0.558296 0.00510011
Force max component initial, final = 0.0508422 0.000401491
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 195 195
Pair time (%) = 0.173151 (91.387)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00154996 (0.81805)
Outpt time (%) = 0.00126624 (0.668307)
Other time (%) = 0.0135028 (7.12663)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2895 0 -2213.3374 -2213.3374 -3383.3943 3383.3943
2896 1.8217388e-16 -2213.3374 -2213.3374 -3383.3943 3383.3943
Loop time of 0.00206208 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33736856 -2213.33736856 -2213.33736856
Force two-norm initial, final = 0.00510011 0.00510011
Force max component initial, final = 0.000401491 0.000401491
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.001863 (90.3457)
Neigh time (%) = 0 (0)
Comm time (%) = 1.62125e-05 (0.786218)
Outpt time (%) = 0 (0)
Other time (%) = 0.000182867 (8.86808)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2700 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2710 2401.3262 -2027.7597 -2027.7597 15370.423 -15370.423
2720 2418.086 -2028.774 -2028.774 15012.71 -15012.71
2730 2419.4182 -2028.8011 -2028.8011 13907.084 -13907.084
2740 2383.9067 -2026.4245 -2026.4245 13543.189 -13543.189
2750 2377.0068 -2025.918 -2025.918 14344.974 -14344.974
Loop time of 0.123255 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.96094 Mbytes
Step Temp PotEng pe Press press
2750 2377.0068 -2025.918 -2025.918 14344.974 -14344.974
2770 2377.0068 -2213.2899 -2213.2899 12933.955 -12933.955
Loop time of 0.0421522 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.91801906 -2213.27110679 -2213.28989121
Force two-norm initial, final = 69.3992 0.423421
Force max component initial, final = 7.16136 0.0519817
Final line search alpha, max atom move = 0.0625 0.00324886
Iterations, force evaluations = 20 34
Pair time (%) = 0.161269 (382.587)
Neigh time (%) = 0.00336576 (7.98477)
Comm time (%) = 0.000820398 (1.94628)
Outpt time (%) = 0.00034833 (0.826362)
Other time (%) = -0.123651 (-293.344)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2750 0 -2213.3129 -2213.3129 -3385.0412 3385.0412
2760 2.6921436e-10 -2213.3129 -2213.3129 -3385.0413 3385.0413
2770 2.951725e-09 -2213.3129 -2213.3129 -3385.0415 3385.0415
2780 1.441127e-08 -2213.3129 -2213.3129 -3385.0423 3385.0423
2790 7.7424878e-08 -2213.3129 -2213.3129 -3385.0469 3385.0469
2800 3.0384178e-07 -2213.3131 -2213.3131 -3385.0636 3385.0636
2810 1.4297431e-06 -2213.3137 -2213.3137 -3385.1446 3385.1446
2820 4.9262061e-06 -2213.3159 -2213.3159 -3385.3778 3385.3778
2830 1.4514861e-05 -2213.3223 -2213.3223 -3385.6442 3385.6442
2840 1.2479502e-05 -2213.3271 -2213.3271 -3383.5626 3383.5626
2850 1.6539858e-05 -2213.3338 -2213.3338 -3383.6101 3383.6101
2860 2.7284508e-06 -2213.3364 -2213.3364 -3382.899 3382.899
2870 5.75769e-07 -2213.3367 -2213.3367 -3383.9535 3383.9535
2880 3.3516094e-07 -2213.3369 -2213.3369 -3383.1531 3383.1531
2890 5.9145927e-07 -2213.3373 -2213.3373 -3383.5872 3383.5872
2900 5.4618985e-08 -2213.3373 -2213.3373 -3383.4004 3383.4004
2910 1.4590088e-07 -2213.3373 -2213.3373 -3383.4377 3383.4377
2916 4.3244003e-08 -2213.3374 -2213.3374 -3383.4287 3383.4287
Loop time of 0.165021 on 1 procs for 166 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.31286621 -2213.3373528 -2213.33735471
Force two-norm initial, final = 0.558296 0.00948006
Force max component initial, final = 0.0508422 0.000757981
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 166 166
Pair time (%) = 0.148152 (89.7776)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00133395 (0.808353)
Outpt time (%) = 0.0011034 (0.668643)
Other time (%) = 0.0144317 (8.74538)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2916 0 -2213.3374 -2213.3374 -3383.4287 3383.4287
2917 6.2943201e-16 -2213.3374 -2213.3374 -3383.4287 3383.4287
Loop time of 0.00213599 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33735471 -2213.33735471 -2213.33735471
Force two-norm initial, final = 0.00948006 0.00948006
Force max component initial, final = 0.000757981 0.000757981
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00187492 (87.7777)
Neigh time (%) = 0 (0)
Comm time (%) = 1.69277e-05 (0.792499)
Outpt time (%) = 0 (0)
Other time (%) = 0.000244141 (11.4298)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2650 2336.1648 -2036.7014 -2036.7014 15556.136 -15556.136
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
2650 2336.1648 -2036.7014 -2036.7014 15556.136 -15556.136
2660 2339.5553 -2036.8276 -2036.8276 14828.088 -14828.088
2670 2339.2286 -2036.6364 -2036.6364 16046.794 -16046.794
2680 2401.026 -2040.4986 -2040.4986 16316.14 -16316.14
2690 2335.5768 -2035.94 -2035.94 14970.418 -14970.418
2700 2322.0759 -2034.7575 -2034.7575 14574.217 -14574.217
Loop time of 0.122636 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.96912 Mbytes
Step Temp PotEng pe Press press
2700 2322.0759 -2034.7575 -2034.7575 14574.217 -14574.217
2723 2322.0759 -2213.3146 -2213.3146 12574.211 -12574.211
Loop time of 0.056669 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2034.75746 -2213.29750249 -2213.31461814
Force two-norm initial, final = 70.7891 0.542903
Force max component initial, final = 7.1913 0.0689803
Final line search alpha, max atom move = 0.119148 0.00821886
Iterations, force evaluations = 23 51
Pair time (%) = 0.174868 (308.578)
Neigh time (%) = 0.00336933 (5.94563)
Comm time (%) = 0.000953674 (1.68289)
Outpt time (%) = 0.000339985 (0.599949)
Other time (%) = -0.122862 (-216.806)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2700 0 -2213.2839 -2213.2839 -3387.3383 3387.3383
2710 1.3325249e-10 -2213.2839 -2213.2839 -3387.3383 3387.3383
2720 1.4610149e-09 -2213.2839 -2213.2839 -3387.3385 3387.3385
2730 7.1334043e-09 -2213.2839 -2213.2839 -3387.3391 3387.3391
2740 3.8329192e-08 -2213.2839 -2213.2839 -3387.3423 3387.3423
2750 1.505464e-07 -2213.284 -2213.284 -3387.3539 3387.3539
2760 7.1060314e-07 -2213.2843 -2213.2843 -3387.4107 3387.4107
2770 2.5172723e-06 -2213.2854 -2213.2854 -3387.5809 3387.5809
2780 9.5984977e-06 -2213.2892 -2213.2892 -3387.9362 3387.9362
2790 2.3220565e-05 -2213.2991 -2213.2991 -3387.1995 3387.1995
2800 5.1115166e-05 -2213.3248 -2213.3248 -3384.5825 3384.5825
2810 2.0416916e-06 -2213.336 -2213.336 -3382.9771 3382.9771
2820 8.8717811e-08 -2213.3372 -2213.3372 -3383.504 3383.504
2830 2.3518941e-07 -2213.3373 -2213.3373 -3383.4841 3383.4841
2840 5.9144891e-09 -2213.3374 -2213.3374 -3383.3942 3383.3942
2850 2.3909874e-08 -2213.3374 -2213.3374 -3383.3758 3383.3758
2860 9.6116391e-11 -2213.3374 -2213.3374 -3383.3908 3383.3908
2863 3.6817242e-10 -2213.3374 -2213.3374 -3383.39 3383.39
Loop time of 0.161435 on 1 procs for 163 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.28389711 -2213.33738159 -2213.33738165
Force two-norm initial, final = 0.392783 0.00379852
Force max component initial, final = 0.0302606 0.000370976
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 163 163
Pair time (%) = 0.145753 (90.2857)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00129962 (0.805043)
Outpt time (%) = 0.0010891 (0.674635)
Other time (%) = 0.0132935 (8.23459)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2863 0 -2213.3374 -2213.3374 -3383.39 3383.39
2870 5.094146e-15 -2213.3374 -2213.3374 -3383.39 3383.39
2880 7.0346348e-14 -2213.3374 -2213.3374 -3383.39 3383.39
2890 4.2080634e-13 -2213.3374 -2213.3374 -3383.39 3383.39
2900 2.1265908e-12 -2213.3374 -2213.3374 -3383.39 3383.39
2910 9.3535551e-12 -2213.3374 -2213.3374 -3383.39 3383.39
2920 4.1269873e-11 -2213.3374 -2213.3374 -3383.3899 3383.3899
2930 1.684536e-10 -2213.3374 -2213.3374 -3383.3897 3383.3897
2940 6.8047968e-10 -2213.3374 -2213.3374 -3383.3891 3383.3891
2950 2.3351542e-09 -2213.3374 -2213.3374 -3383.3911 3383.3911
2960 6.3766831e-09 -2213.3374 -2213.3374 -3383.3956 3383.3956
2970 1.9401432e-12 -2213.3374 -2213.3374 -3383.3935 3383.3935
2980 8.3292176e-11 -2213.3374 -2213.3374 -3383.3943 3383.3943
2990 3.2349981e-10 -2213.3374 -2213.3374 -3383.388 3383.388
3000 9.6352275e-12 -2213.3374 -2213.3374 -3383.3943 3383.3943
Loop time of 0.137422 on 1 procs for 137 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738165 -2213.3373891 -2213.3373891
Force two-norm initial, final = 0.00379852 0.000221424
Force max component initial, final = 0.000370976 2.06733e-05
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 137 137
Pair time (%) = 0.122316 (89.0074)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0011189 (0.814207)
Outpt time (%) = 0.000885487 (0.644357)
Other time (%) = 0.0131018 (9.53401)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2700 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2710 2404.2769 -2027.7274 -2027.7274 15396.403 -15396.403
2720 2422.6738 -2028.6146 -2028.6146 15067.16 -15067.16
2730 2425.6625 -2028.512 -2028.512 13979.376 -13979.376
2740 2391.8172 -2026.0104 -2026.0104 13623.812 -13623.812
2750 2385.6821 -2025.3264 -2025.3264 14436.22 -14436.22
Loop time of 0.123653 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.46503 Mbytes
Step Temp PotEng pe Press press
2750 2385.6821 -2025.3264 -2025.3264 14436.22 -14436.22
2771 2385.6821 -2213.2503 -2213.2503 13001.344 -13001.344
Loop time of 0.0416269 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.32643425 -2213.2347597 -2213.2502563
Force two-norm initial, final = 69.5062 0.860363
Force max component initial, final = 7.1754 0.121147
Final line search alpha, max atom move = 0.0583035 0.00706328
Iterations, force evaluations = 21 34
Pair time (%) = 0.28158 (676.438)
Neigh time (%) = 0.00335217 (8.05288)
Comm time (%) = 0.00194216 (4.66563)
Outpt time (%) = 0.00122166 (2.93478)
Other time (%) = -0.246469 (-592.091)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2750 0 -2213.2839 -2213.2839 -3387.3383 3387.3383
2760 1.3325247e-10 -2213.2839 -2213.2839 -3387.3383 3387.3383
2770 1.4610107e-09 -2213.2839 -2213.2839 -3387.3385 3387.3385
2780 7.1332554e-09 -2213.2839 -2213.2839 -3387.3391 3387.3391
2790 3.83255e-08 -2213.2839 -2213.2839 -3387.3423 3387.3423
2800 1.5047212e-07 -2213.284 -2213.284 -3387.3539 3387.3539
2810 7.0916983e-07 -2213.2843 -2213.2843 -3387.4106 3387.4106
2820 2.4898104e-06 -2213.2854 -2213.2854 -3387.5803 3387.5803
2830 9.14309e-06 -2213.2892 -2213.2892 -3387.9355 3387.9355
2840 2.6162914e-05 -2213.2992 -2213.2992 -3387.1673 3387.1673
2850 5.3777532e-05 -2213.3258 -2213.3258 -3384.4431 3384.4431
2860 1.7157711e-06 -2213.3358 -2213.3358 -3383.7458 3383.7458
2870 3.0177625e-07 -2213.336 -2213.336 -3383.6473 3383.6473
2880 9.9842939e-07 -2213.3364 -2213.3364 -3383.5096 3383.5096
2890 1.2936586e-06 -2213.337 -2213.337 -3383.1198 3383.1198
2900 3.1466708e-08 -2213.3372 -2213.3372 -3383.3871 3383.3871
2910 1.5296678e-07 -2213.3373 -2213.3373 -3383.4196 3383.4196
2919 3.9936457e-08 -2213.3373 -2213.3373 -3383.3914 3383.3914
Loop time of 0.167042 on 1 procs for 169 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.28389711 -2213.33733707 -2213.33734104
Force two-norm initial, final = 0.392783 0.00993049
Force max component initial, final = 0.0302606 0.000684834
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 169 169
Pair time (%) = 0.150836 (90.2981)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0013504 (0.808421)
Outpt time (%) = 0.00109696 (0.656699)
Other time (%) = 0.0137589 (8.23679)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2919 0 -2213.3373 -2213.3373 -3383.3914 3383.3914
2920 6.9066472e-16 -2213.3373 -2213.3373 -3383.3914 3383.3914
Loop time of 0.00224519 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33734104 -2213.33734104 -2213.33734104
Force two-norm initial, final = 0.00993049 0.00993049
Force max component initial, final = 0.000684834 0.000684834
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00199986 (89.073)
Neigh time (%) = 0 (0)
Comm time (%) = 1.5974e-05 (0.711479)
Outpt time (%) = 0 (0)
Other time (%) = 0.000229359 (10.2156)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2760 2403.6127 -2027.7353 -2027.7353 15390.441 -15390.441
2770 2421.8529 -2028.6495 -2028.6495 15056.552 -15056.552
2780 2424.7642 -2028.565 -2028.565 13968.356 -13968.356
2790 2390.9149 -2026.0725 -2026.0725 13615.455 -13615.455
2800 2385.0748 -2025.403 -2025.403 14430.704 -14430.704
Loop time of 0.12296 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.96094 Mbytes
Step Temp PotEng pe Press press
2800 2385.0748 -2025.403 -2025.403 14430.704 -14430.704
2821 2385.0748 -2213.3077 -2213.3077 12994.16 -12994.16
Loop time of 0.04496 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.40295163 -2213.29596865 -2213.30766026
Force two-norm initial, final = 69.4958 0.329967
Force max component initial, final = 7.17393 0.0636933
Final line search alpha, max atom move = 0.0625 0.00398083
Iterations, force evaluations = 21 38
Pair time (%) = 0.163924 (364.6)
Neigh time (%) = 0.00333285 (7.41293)
Comm time (%) = 0.000851631 (1.8942)
Outpt time (%) = 0.000328064 (0.729679)
Other time (%) = -0.123477 (-274.637)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2800 0 -2213.2839 -2213.2839 -3387.3383 3387.3383
2810 1.332524e-10 -2213.2839 -2213.2839 -3387.3383 3387.3383
2820 1.4609999e-09 -2213.2839 -2213.2839 -3387.3385 3387.3385
2830 7.1328684e-09 -2213.2839 -2213.2839 -3387.3391 3387.3391
2840 3.831591e-08 -2213.2839 -2213.2839 -3387.3423 3387.3423
2850 1.5027924e-07 -2213.284 -2213.284 -3387.3539 3387.3539
2860 7.0545152e-07 -2213.2843 -2213.2843 -3387.4105 3387.4105
2870 2.4196979e-06 -2213.2854 -2213.2854 -3387.5788 3387.5788
2880 7.9975033e-06 -2213.289 -2213.289 -3387.9334 3387.9334
2890 2.3330385e-05 -2213.2985 -2213.2985 -3387.2458 3387.2458
2900 6.4377992e-05 -2213.3258 -2213.3258 -3384.3228 3384.3228
2910 4.2246825e-07 -2213.337 -2213.337 -3383.5926 3383.5926
2920 1.0751509e-07 -2213.3371 -2213.3371 -3383.4582 3383.4582
2930 2.6374397e-08 -2213.3372 -2213.3372 -3383.4523 3383.4523
2940 9.3818965e-08 -2213.3373 -2213.3373 -3383.4629 3383.4629
2950 2.1849652e-07 -2213.3374 -2213.3374 -3383.3932 3383.3932
2955 4.0431654e-08 -2213.3374 -2213.3374 -3383.3807 3383.3807
Loop time of 0.151089 on 1 procs for 155 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.28389711 -2213.33735795 -2213.3373631
Force two-norm initial, final = 0.392783 0.0091221
Force max component initial, final = 0.0302606 0.000658412
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 155 155
Pair time (%) = 0.138086 (91.3941)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00123358 (0.816458)
Outpt time (%) = 0.00101614 (0.672544)
Other time (%) = 0.0107529 (7.11694)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2955 0 -2213.3374 -2213.3374 -3383.3807 3383.3807
2956 5.8279501e-16 -2213.3374 -2213.3374 -3383.3807 3383.3807
Loop time of 0.00209808 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3373631 -2213.3373631 -2213.3373631
Force two-norm initial, final = 0.0091221 0.0091221
Force max component initial, final = 0.000658412 0.000658412
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00188494 (89.8409)
Neigh time (%) = 0 (0)
Comm time (%) = 1.81198e-05 (0.863636)
Outpt time (%) = 0 (0)
Other time (%) = 0.000195026 (9.29545)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2700 2322.0759 -2034.7575 -2034.7575 14574.217 -14574.217
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
2700 2322.0759 -2034.7575 -2034.7575 14574.217 -14574.217
2710 2386.8706 -2038.6868 -2038.6868 14802.35 -14802.35
2720 2374.7833 -2037.4682 -2037.4682 15908.054 -15908.054
2730 2327.7048 -2033.8709 -2033.8709 15242.356 -15242.356
2740 2354.8985 -2035.0375 -2035.0375 15163.14 -15163.14
2750 2377.6082 -2035.7543 -2035.7543 15316.662 -15316.662
Loop time of 0.122336 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.96912 Mbytes
Step Temp PotEng pe Press press
2750 2377.6082 -2035.7543 -2035.7543 15316.662 -15316.662
2773 2377.6082 -2213.3254 -2213.3254 12944.957 -12944.957
Loop time of 0.0606978 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2035.7543065 -2213.31207618 -2213.32544812
Force two-norm initial, final = 67.5201 0.452633
Force max component initial, final = 6.17344 0.0407944
Final line search alpha, max atom move = 0.0506972 0.00206816
Iterations, force evaluations = 23 55
Pair time (%) = 0.178674 (294.366)
Neigh time (%) = 0.00332808 (5.48304)
Comm time (%) = 0.00097084 (1.59947)
Outpt time (%) = 0.000326157 (0.537345)
Other time (%) = -0.122601 (-201.986)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2750 0 -2213.3146 -2213.3146 -3373.9619 3373.9619
2760 2.5457345e-10 -2213.3146 -2213.3146 -3373.9621 3373.9621
2770 2.7911283e-09 -2213.3146 -2213.3146 -3373.9642 3373.9642
2780 1.3625562e-08 -2213.3146 -2213.3146 -3373.9734 3373.9734
2790 7.3157384e-08 -2213.3147 -2213.3147 -3374.0237 3374.0237
2800 2.8639641e-07 -2213.3148 -2213.3148 -3374.2065 3374.2065
2810 1.3316659e-06 -2213.3154 -2213.3154 -3375.118 3375.118
2820 4.3851095e-06 -2213.3173 -2213.3173 -3378.0715 3378.0715
2830 1.0199255e-05 -2213.3215 -2213.3215 -3387.3857 3387.3857
2840 1.1493325e-05 -2213.3255 -2213.3255 -3382.4428 3382.4428
2850 1.5190911e-05 -2213.3327 -2213.3327 -3385.5174 3385.5174
2860 2.3293964e-06 -2213.3365 -2213.3365 -3383.775 3383.775
2870 4.0993163e-07 -2213.3366 -2213.3366 -3383.2094 3383.2094
2880 4.8325669e-07 -2213.3368 -2213.3368 -3383.6395 3383.6395
2890 1.4315099e-06 -2213.337 -2213.337 -3383.6006 3383.6006
2900 2.3698438e-08 -2213.3373 -2213.3373 -3383.4202 3383.4202
2910 7.3393388e-08 -2213.3373 -2213.3373 -3383.3835 3383.3835
2919 2.7616004e-08 -2213.3373 -2213.3373 -3383.426 3383.426
Loop time of 0.163811 on 1 procs for 169 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.31461814 -2213.33734636 -2213.33734921
Force two-norm initial, final = 0.542903 0.00892091
Force max component initial, final = 0.0689803 0.000613194
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 169 169
Pair time (%) = 0.150197 (91.6892)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00135303 (0.825968)
Outpt time (%) = 0.00106597 (0.650731)
Other time (%) = 0.0111949 (6.83406)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2919 0 -2213.3373 -2213.3373 -3383.426 3383.426
2920 5.5737159e-16 -2213.3373 -2213.3373 -3383.426 3383.426
Loop time of 0.00219703 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33734921 -2213.33734921 -2213.33734921
Force two-norm initial, final = 0.00892091 0.00892091
Force max component initial, final = 0.000613194 0.000613194
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00199795 (90.9387)
Neigh time (%) = 0 (0)
Comm time (%) = 1.35899e-05 (0.618557)
Outpt time (%) = 0 (0)
Other time (%) = 0.00018549 (8.44276)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2760 2411.585 -2027.6509 -2027.6509 15460.121 -15460.121
2770 2435.3866 -2028.213 -2028.213 15212.593 -15212.593
2780 2444.6855 -2027.7167 -2027.7167 14194.412 -14194.412
2790 2418.0535 -2024.7659 -2024.7659 13896.208 -13896.208
2800 2417.641 -2023.4358 -2023.4358 14780.421 -14780.421
Loop time of 0.123038 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.46503 Mbytes
Step Temp PotEng pe Press press
2800 2417.641 -2023.4358 -2023.4358 14780.421 -14780.421
2822 2417.641 -2213.2914 -2213.2914 13221.452 -13221.452
Loop time of 0.0488021 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2023.4358097 -2213.27603028 -2213.29141735
Force two-norm initial, final = 69.8743 0.499633
Force max component initial, final = 7.22279 0.0972565
Final line search alpha, max atom move = 0.100787 0.00980222
Iterations, force evaluations = 22 42
Pair time (%) = 0.16776 (343.756)
Neigh time (%) = 0.00332975 (6.82297)
Comm time (%) = 0.000882864 (1.80907)
Outpt time (%) = 0.000328064 (0.672233)
Other time (%) = -0.123499 (-253.06)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2800 0 -2213.3146 -2213.3146 -3373.9619 3373.9619
2810 2.5457348e-10 -2213.3146 -2213.3146 -3373.9621 3373.9621
2820 2.7911335e-09 -2213.3146 -2213.3146 -3373.9642 3373.9642
2830 1.3625747e-08 -2213.3146 -2213.3146 -3373.9734 3373.9734
2840 7.3161947e-08 -2213.3147 -2213.3147 -3374.0237 3374.0237
2850 2.8648702e-07 -2213.3148 -2213.3148 -3374.2065 3374.2065
2860 1.3333101e-06 -2213.3154 -2213.3154 -3375.1185 3375.1185
2870 4.4085319e-06 -2213.3173 -2213.3173 -3378.0775 3378.0775
2880 9.9958485e-06 -2213.3215 -2213.3215 -3387.4081 3387.4081
2890 1.0578151e-05 -2213.3253 -2213.3253 -3383.0996 3383.0996
2900 1.7150531e-05 -2213.3327 -2213.3327 -3384.3648 3384.3648
2910 3.882286e-06 -2213.3366 -2213.3366 -3384.2764 3384.2764
2920 2.2947145e-07 -2213.3368 -2213.3368 -3383.2148 3383.2148
2930 3.7641502e-07 -2213.3369 -2213.3369 -3383.3434 3383.3434
2940 9.3206163e-07 -2213.3371 -2213.3371 -3381.3898 3381.3898
2950 1.4559407e-08 -2213.3373 -2213.3373 -3383.4448 3383.4448
2960 4.527208e-08 -2213.3373 -2213.3373 -3383.5475 3383.5475
2969 1.9522498e-08 -2213.3374 -2213.3374 -3383.3621 3383.3621
Loop time of 0.167519 on 1 procs for 169 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.31461814 -2213.33736186 -2213.33736382
Force two-norm initial, final = 0.542903 0.00700288
Force max component initial, final = 0.0689803 0.000549165
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 169 169
Pair time (%) = 0.150893 (90.0754)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00137091 (0.818359)
Outpt time (%) = 0.00108624 (0.648425)
Other time (%) = 0.0141685 (8.45784)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2969 0 -2213.3374 -2213.3374 -3383.3621 3383.3621
2970 3.4346295e-16 -2213.3374 -2213.3374 -3383.3621 3383.3621
Loop time of 0.0022769 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33736382 -2213.33736382 -2213.33736382
Force two-norm initial, final = 0.00700288 0.00700288
Force max component initial, final = 0.000549165 0.000549165
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00200486 (88.0524)
Neigh time (%) = 0 (0)
Comm time (%) = 1.45435e-05 (0.638743)
Outpt time (%) = 0 (0)
Other time (%) = 0.000257492 (11.3089)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2800 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2810 2418.4361 -2027.5757 -2027.5757 15520.461 -15520.461
2820 2445.7882 -2027.8434 -2027.8434 15337.233 -15337.233
2830 2458.0819 -2027.0621 -2027.0621 14352.396 -14352.396
2840 2433.642 -2023.8746 -2023.8746 14055.389 -14055.389
2850 2432.1165 -2022.2393 -2022.2393 14932.758 -14932.758
Loop time of 0.123729 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.96094 Mbytes
Step Temp PotEng pe Press press
2850 2432.1165 -2022.2393 -2022.2393 14932.758 -14932.758
2873 2432.1165 -2213.3032 -2213.3032 13319.198 -13319.198
Loop time of 0.051538 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2022.23931859 -2213.29112615 -2213.30324955
Force two-norm initial, final = 70.0699 0.664468
Force max component initial, final = 7.24872 0.0842257
Final line search alpha, max atom move = 0.125 0.0105282
Iterations, force evaluations = 23 45
Pair time (%) = 0.171072 (331.934)
Neigh time (%) = 0.00335693 (6.51351)
Comm time (%) = 0.000909567 (1.76485)
Outpt time (%) = 0.000344276 (0.668005)
Other time (%) = -0.124145 (-240.88)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2850 0 -2213.3146 -2213.3146 -3373.9619 3373.9619
2860 2.545736e-10 -2213.3146 -2213.3146 -3373.9621 3373.9621
2870 2.791152e-09 -2213.3146 -2213.3146 -3373.9642 3373.9642
2880 1.3626408e-08 -2213.3146 -2213.3146 -3373.9734 3373.9734
2890 7.317831e-08 -2213.3147 -2213.3147 -3374.0237 3374.0237
2900 2.8681482e-07 -2213.3148 -2213.3148 -3374.2066 3374.2066
2910 1.3395135e-06 -2213.3154 -2213.3154 -3375.1201 3375.1201
2920 4.5176561e-06 -2213.3173 -2213.3173 -3378.1027 3378.1027
2930 1.0835165e-05 -2213.3215 -2213.3215 -3387.6062 3387.6062
2940 1.0311372e-05 -2213.3253 -2213.3253 -3383.3493 3383.3493
2950 1.5004115e-05 -2213.3322 -2213.3322 -3387.9447 3387.9447
2960 3.0676021e-06 -2213.3363 -2213.3363 -3383.1637 3383.1637
2970 4.2926996e-07 -2213.3365 -2213.3365 -3384.0169 3384.0169
2980 5.1308066e-07 -2213.3367 -2213.3367 -3383.5281 3383.5281
2990 9.7463133e-08 -2213.3371 -2213.3371 -3381.5168 3381.5168
3000 2.6485927e-08 -2213.3371 -2213.3371 -3383.8695 3383.8695
3010 1.4775327e-07 -2213.3372 -2213.3372 -3383.5655 3383.5655
3020 3.2139889e-07 -2213.3373 -2213.3373 -3383.9184 3383.9184
3030 2.3112862e-09 -2213.3373 -2213.3373 -3383.2926 3383.2926
3033 5.202429e-09 -2213.3373 -2213.3373 -3383.3826 3383.3826
Loop time of 0.183205 on 1 procs for 183 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.31461814 -2213.33734821 -2213.33734869
Force two-norm initial, final = 0.542903 0.00692739
Force max component initial, final = 0.0689803 0.000418191
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 183 183
Pair time (%) = 0.164705 (89.9018)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00144911 (0.790977)
Outpt time (%) = 0.00121498 (0.663182)
Other time (%) = 0.0158362 (8.644)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
3033 0 -2213.3373 -2213.3373 -3383.3826 3383.3826
3034 3.3609732e-16 -2213.3373 -2213.3373 -3383.3826 3383.3826
Loop time of 0.00223184 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33734869 -2213.33734869 -2213.33734869
Force two-norm initial, final = 0.00692739 0.00692739
Force max component initial, final = 0.000418191 0.000418191
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.001894 (84.8627)
Neigh time (%) = 0 (0)
Comm time (%) = 1.69277e-05 (0.758466)
Outpt time (%) = 0 (0)
Other time (%) = 0.000320911 (14.3788)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2750 2377.6082 -2035.7543 -2035.7543 15316.662 -15316.662
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
2750 2377.6082 -2035.7543 -2035.7543 15316.662 -15316.662
2760 2315.2544 -2030.1497 -2030.1497 15783.775 -15783.775
2770 2438.5087 -2036.7766 -2036.7766 14521.887 -14521.887
2780 2480.6969 -2038.1183 -2038.1183 14542.69 -14542.69
2790 2355.5762 -2028.6449 -2028.6449 15642.159 -15642.159
2800 2392.061 -2029.9932 -2029.9932 14021.343 -14021.343
Loop time of 0.125115 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.96912 Mbytes
Step Temp PotEng pe Press press
2800 2392.061 -2029.9932 -2029.9932 14021.343 -14021.343
2822 2392.061 -2213.2992 -2213.2992 13029.878 -13029.878
Loop time of 0.0502989 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2029.99323178 -2213.28962533 -2213.29924988
Force two-norm initial, final = 70.1373 0.434148
Force max component initial, final = 6.66158 0.0470123
Final line search alpha, max atom move = 0.125 0.00587653
Iterations, force evaluations = 22 44
Pair time (%) = 0.171139 (340.243)
Neigh time (%) = 0.00336337 (6.68676)
Comm time (%) = 0.00090909 (1.80737)
Outpt time (%) = 0.000334978 (0.665975)
Other time (%) = -0.125447 (-249.403)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2800 0 -2213.3254 -2213.3254 -3384.6162 3384.6162
2810 1.7695435e-10 -2213.3254 -2213.3254 -3384.6162 3384.6162
2820 1.9401827e-09 -2213.3254 -2213.3254 -3384.6161 3384.6161
2830 9.4731071e-09 -2213.3255 -2213.3255 -3384.6161 3384.6161
2840 5.0906499e-08 -2213.3255 -2213.3255 -3384.6158 3384.6158
2850 2.0000703e-07 -2213.3256 -2213.3256 -3384.6148 3384.6148
2860 9.4537209e-07 -2213.326 -2213.326 -3384.6083 3384.6083
2870 3.3267042e-06 -2213.3275 -2213.3275 -3384.5726 3384.5726
2880 1.0156015e-05 -2213.3317 -2213.3317 -3384.2073 3384.2073
2890 5.3502298e-06 -2213.3337 -2213.3337 -3383.7503 3383.7503
2900 5.5985654e-06 -2213.3359 -2213.3359 -3383.2923 3383.2923
2910 7.4243403e-07 -2213.3363 -2213.3363 -3383.1475 3383.1475
2920 2.2709357e-07 -2213.3372 -2213.3372 -3383.3514 3383.3514
2930 2.8146747e-08 -2213.3372 -2213.3372 -3383.3564 3383.3564
2940 1.5106084e-07 -2213.3373 -2213.3373 -3383.3368 3383.3368
2950 1.632691e-07 -2213.3374 -2213.3374 -3383.4166 3383.4166
2960 9.7369143e-09 -2213.3374 -2213.3374 -3383.4041 3383.4041
2962 1.0831204e-08 -2213.3374 -2213.3374 -3383.3999 3383.3999
Loop time of 0.160011 on 1 procs for 162 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.32544812 -2213.33738164 -2213.33738246
Force two-norm initial, final = 0.452633 0.00650147
Force max component initial, final = 0.0407944 0.000693624
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 162 162
Pair time (%) = 0.145299 (90.8054)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00131011 (0.818762)
Outpt time (%) = 0.00110412 (0.690025)
Other time (%) = 0.0122981 (7.68579)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2962 0 -2213.3374 -2213.3374 -3383.3999 3383.3999
2963 2.960389e-16 -2213.3374 -2213.3374 -3383.3999 3383.3999
Loop time of 0.00214911 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738246 -2213.33738246 -2213.33738246
Force two-norm initial, final = 0.00650147 0.00650147
Force max component initial, final = 0.000693624 0.000693624
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.001899 (88.3625)
Neigh time (%) = 0 (0)
Comm time (%) = 1.78814e-05 (0.832039)
Outpt time (%) = 0 (0)
Other time (%) = 0.00023222 (10.8054)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2800 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2810 2412.4241 -2027.6317 -2027.6317 15469.234 -15469.234
2820 2433.3247 -2028.1834 -2028.1834 15201.856 -15201.856
2830 2438.1893 -2027.8283 -2027.8283 14129.885 -14129.885
2840 2405.7542 -2025.1562 -2025.1562 13757.575 -13757.575
2850 2398.0471 -2024.2031 -2024.2031 14557.945 -14557.945
Loop time of 0.124119 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.46503 Mbytes
Step Temp PotEng pe Press press
2850 2398.0471 -2024.2031 -2024.2031 14557.945 -14557.945
2873 2398.0471 -2213.2975 -2213.2975 13081.945 -13081.945
Loop time of 0.0518172 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2024.20309658 -2213.28984737 -2213.29751659
Force two-norm initial, final = 69.6798 0.263914
Force max component initial, final = 7.19902 0.028895
Final line search alpha, max atom move = 0.0625 0.00180593
Iterations, force evaluations = 23 45
Pair time (%) = 0.171612 (331.188)
Neigh time (%) = 0.00338387 (6.53041)
Comm time (%) = 0.000901222 (1.73923)
Outpt time (%) = 0.000331879 (0.64048)
Other time (%) = -0.124412 (-240.098)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2850 0 -2213.3254 -2213.3254 -3384.6162 3384.6162
2860 1.7695425e-10 -2213.3254 -2213.3254 -3384.6162 3384.6162
2870 1.9401677e-09 -2213.3254 -2213.3254 -3384.6161 3384.6161
2880 9.4725696e-09 -2213.3255 -2213.3255 -3384.6161 3384.6161
2890 5.0893197e-08 -2213.3255 -2213.3255 -3384.6158 3384.6158
2900 1.9974114e-07 -2213.3256 -2213.3256 -3384.6148 3384.6148
2910 9.4038785e-07 -2213.326 -2213.326 -3384.6083 3384.6083
2920 3.2431228e-06 -2213.3274 -2213.3274 -3384.573 3384.573
2930 9.431934e-06 -2213.3316 -2213.3316 -3384.2222 3384.2222
2940 5.5836352e-06 -2213.3337 -2213.3337 -3383.7728 3383.7728
2950 6.1718859e-06 -2213.336 -2213.336 -3383.3399 3383.3399
2960 1.0296465e-06 -2213.3367 -2213.3367 -3383.2966 3383.2966
2970 2.5319758e-07 -2213.3372 -2213.3372 -3383.3338 3383.3338
2980 2.1646759e-07 -2213.3373 -2213.3373 -3383.2883 3383.2883
2990 7.3794339e-08 -2213.3373 -2213.3373 -3383.5257 3383.5257
2992 1.3580253e-07 -2213.3374 -2213.3374 -3383.3635 3383.3635
Loop time of 0.141093 on 1 procs for 142 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.32544812 -2213.33736674 -2213.33737436
Force two-norm initial, final = 0.452633 0.00973185
Force max component initial, final = 0.0407944 0.000830656
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 142 142
Pair time (%) = 0.127438 (90.3222)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00115967 (0.821917)
Outpt time (%) = 0.000954866 (0.676764)
Other time (%) = 0.0115402 (8.17913)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2992 0 -2213.3374 -2213.3374 -3383.3635 3383.3635
2993 6.6331014e-16 -2213.3374 -2213.3374 -3383.3635 3383.3635
Loop time of 0.00214911 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737436 -2213.33737436 -2213.33737436
Force two-norm initial, final = 0.00973185 0.00973185
Force max component initial, final = 0.000830656 0.000830656
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00189519 (88.185)
Neigh time (%) = 0 (0)
Comm time (%) = 1.43051e-05 (0.665631)
Outpt time (%) = 0 (0)
Other time (%) = 0.000239611 (11.1493)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2850 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2860 2404.729 -2027.7204 -2027.7204 15400.727 -15400.727
2870 2422.7803 -2028.5929 -2028.5929 15070.856 -15070.856
2880 2425.2674 -2028.5014 -2028.5014 13976.234 -13976.234
2890 2390.8054 -2026.0298 -2026.0298 13611.01 -13611.01
2900 2383.7979 -2025.3795 -2025.3795 14413.966 -14413.966
Loop time of 0.124087 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.96094 Mbytes
Step Temp PotEng pe Press press
2900 2383.7979 -2025.3795 -2025.3795 14413.966 -14413.966
2921 2383.7979 -2213.2605 -2213.2605 12984.551 -12984.551
Loop time of 0.0418 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.37947819 -2213.24070034 -2213.26050682
Force two-norm initial, final = 69.489 0.5464
Force max component initial, final = 7.17338 0.109358
Final line search alpha, max atom move = 0.0985441 0.0107766
Iterations, force evaluations = 21 34
Pair time (%) = 0.161726 (386.904)
Neigh time (%) = 0.00337696 (8.07885)
Comm time (%) = 0.000819921 (1.96153)
Outpt time (%) = 0.000344038 (0.823057)
Other time (%) = -0.124467 (-297.767)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2900 0 -2213.3254 -2213.3254 -3384.6162 3384.6162
2910 1.7695422e-10 -2213.3254 -2213.3254 -3384.6162 3384.6162
2920 1.9401625e-09 -2213.3254 -2213.3254 -3384.6161 3384.6161
2930 9.4723829e-09 -2213.3255 -2213.3255 -3384.6161 3384.6161
2940 5.0888576e-08 -2213.3255 -2213.3255 -3384.6158 3384.6158
2950 1.9964868e-07 -2213.3256 -2213.3256 -3384.6148 3384.6148
2960 9.3864595e-07 -2213.326 -2213.326 -3384.6083 3384.6083
2970 3.2133117e-06 -2213.3274 -2213.3274 -3384.5732 3384.5732
2980 9.1043693e-06 -2213.3315 -2213.3315 -3384.2281 3384.2281
2990 5.9889463e-06 -2213.3337 -2213.3337 -3383.7978 3383.7978
3000 6.0909447e-06 -2213.3361 -2213.3361 -3383.3235 3383.3235
3010 1.1020675e-06 -2213.3367 -2213.3367 -3383.273 3383.273
3020 2.5607335e-07 -2213.3372 -2213.3372 -3383.3372 3383.3372
3030 2.5821495e-07 -2213.3373 -2213.3373 -3383.2699 3383.2699
3040 9.2431557e-08 -2213.3373 -2213.3373 -3383.5296 3383.5296
3050 1.9215306e-08 -2213.3374 -2213.3374 -3383.3309 3383.3309
3059 2.8044548e-08 -2213.3374 -2213.3374 -3383.4003 3383.4003
Loop time of 0.154929 on 1 procs for 159 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.32544812 -2213.33738048 -2213.33738371
Force two-norm initial, final = 0.452633 0.005022
Force max component initial, final = 0.0407944 0.000497738
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 159 159
Pair time (%) = 0.141671 (91.4426)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00128794 (0.831307)
Outpt time (%) = 0.00101185 (0.653104)
Other time (%) = 0.0109582 (7.07304)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
3059 0 -2213.3374 -2213.3374 -3383.4003 3383.4003
3060 1.7663626e-16 -2213.3374 -2213.3374 -3383.4003 3383.4003
Loop time of 0.00219822 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738371 -2213.33738371 -2213.33738371
Force two-norm initial, final = 0.005022 0.005022
Force max component initial, final = 0.000497738 0.000497738
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00199699 (90.846)
Neigh time (%) = 0 (0)
Comm time (%) = 1.57356e-05 (0.715835)
Outpt time (%) = 0 (0)
Other time (%) = 0.00018549 (8.43818)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2800 2392.061 -2029.9932 -2029.9932 14021.343 -14021.343
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
2800 2392.061 -2029.9932 -2029.9932 14021.343 -14021.343
2810 2396.8536 -2030.1194 -2030.1194 14480.938 -14480.938
2820 2364.8764 -2027.8363 -2027.8363 15330.984 -15330.984
2830 2353.8582 -2026.9127 -2026.9127 16154.06 -16154.06
2840 2317.5702 -2024.2659 -2024.2659 15691.945 -15691.945
2850 2340.0646 -2025.4219 -2025.4219 15146.705 -15146.705
Loop time of 0.125738 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.96912 Mbytes
Step Temp PotEng pe Press press
2850 2340.0646 -2025.4219 -2025.4219 15146.705 -15146.705
2872 2340.0646 -2213.2962 -2213.2962 12691.516 -12691.516
Loop time of 0.0496171 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.42191037 -2213.27439702 -2213.29616793
Force two-norm initial, final = 71.2777 0.809472
Force max component initial, final = 5.6272 0.101619
Final line search alpha, max atom move = 0.0921193 0.0093611
Iterations, force evaluations = 22 43
Pair time (%) = 0.170599 (343.832)
Neigh time (%) = 0.0039885 (8.03858)
Comm time (%) = 0.000895262 (1.80434)
Outpt time (%) = 0.00033021 (0.665517)
Other time (%) = -0.126196 (-254.341)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 3
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2850 0 -2213.2992 -2213.2992 -3398.9572 3398.9572
2860 1.6279611e-10 -2213.2992 -2213.2992 -3398.9571 3398.9571
2870 1.7849173e-09 -2213.2993 -2213.2993 -3398.9555 3398.9555
2880 8.7143597e-09 -2213.2993 -2213.2993 -3398.9483 3398.9483
2890 4.6809826e-08 -2213.2993 -2213.2993 -3398.9094 3398.9094
2900 1.8363933e-07 -2213.2994 -2213.2994 -3398.7675 3398.7675
2910 8.6170248e-07 -2213.2998 -2213.2998 -3398.0514 3398.0514
2920 2.9773248e-06 -2213.301 -2213.301 -3395.6131 3395.6131
2930 9.8212459e-06 -2213.3047 -2213.3047 -3386.0795 3386.0795
2940 1.7499882e-05 -2213.3119 -2213.3119 -3385.5408 3385.5408
2950 3.0177192e-05 -2213.3285 -2213.3285 -3378.4369 3378.4369
2960 2.7297197e-06 -2213.3362 -2213.3362 -3385.0627 3385.0627
2970 1.8638665e-07 -2213.3364 -2213.3364 -3383.5138 3383.5138
2980 5.9603793e-07 -2213.3367 -2213.3367 -3383.3198 3383.3198
2990 7.006857e-08 -2213.337 -2213.337 -3383.4814 3383.4814
3000 2.5559786e-08 -2213.337 -2213.337 -3383.4044 3383.4044
3010 1.8006636e-07 -2213.3371 -2213.3371 -3383.3905 3383.3905
3020 1.0650433e-08 -2213.3373 -2213.3373 -3383.4344 3383.4344
3030 4.1364453e-09 -2213.3373 -2213.3373 -3383.3959 3383.3959
3040 2.8522864e-08 -2213.3373 -2213.3373 -3383.4109 3383.4109
3048 9.9091054e-08 -2213.3373 -2213.3373 -3383.4013 3383.4013
Loop time of 0.195716 on 1 procs for 198 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.29924988 -2213.3373174 -2213.33732599
Force two-norm initial, final = 0.434148 0.00859296
Force max component initial, final = 0.0470123 0.000544088
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 198 198
Pair time (%) = 0.176011 (89.9318)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00159001 (0.812409)
Outpt time (%) = 0.00128007 (0.654045)
Other time (%) = 0.016835 (8.60174)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
3048 0 -2213.3373 -2213.3373 -3383.4013 3383.4013
3050 2.0685786e-15 -2213.3373 -2213.3373 -3383.4013 3383.4013
3060 1.0853733e-13 -2213.3373 -2213.3373 -3383.4013 3383.4013
3070 1.0179844e-12 -2213.3373 -2213.3373 -3383.4013 3383.4013
3080 4.7056433e-12 -2213.3373 -2213.3373 -3383.4013 3383.4013
3090 2.507672e-11 -2213.3373 -2213.3373 -3383.4013 3383.4013
3100 9.7109667e-11 -2213.3373 -2213.3373 -3383.4013 3383.4013
3110 4.71242e-10 -2213.3373 -2213.3373 -3383.4012 3383.4012
3115 8.8256003e-10 -2213.3373 -2213.3373 -3383.401 3383.401
Loop time of 0.067472 on 1 procs for 67 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33732599 -2213.33732647 -2213.33732653
Force two-norm initial, final = 0.00859296 0.00855192
Force max component initial, final = 0.000544088 0.000540359
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 67 67
Pair time (%) = 0.0600731 (89.0342)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000549078 (0.813787)
Outpt time (%) = 0.000467062 (0.692231)
Other time (%) = 0.0063827 (9.45978)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.77839 Mbytes
Step Temp PotEng pe Press press
2850 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2860 2404.5912 -2027.7236 -2027.7236 15399.233 -15399.233
2870 2423.0464 -2028.5981 -2028.5981 15072.057 -15072.057
2880 2426.0526 -2028.4878 -2028.4878 13984.219 -13984.219
2890 2392.1902 -2025.9832 -2025.9832 13627.144 -13627.144
2900 2385.9017 -2025.2937 -2025.2937 14438.04 -14438.04
Loop time of 0.12399 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.46503 Mbytes
Step Temp PotEng pe Press press
2900 2385.9017 -2025.2937 -2025.2937 14438.04 -14438.04
2923 2385.9017 -2213.3079 -2213.3079 13002.592 -13002.592
Loop time of 0.0507891 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.29370324 -2213.29495158 -2213.30793757
Force two-norm initial, final = 69.5104 0.331641
Force max component initial, final = 7.176 0.0440265
Final line search alpha, max atom move = 0.0512131 0.00225473
Iterations, force evaluations = 23 44
Pair time (%) = 0.228643 (450.182)
Neigh time (%) = 0.00334692 (6.58984)
Comm time (%) = 0.00142622 (2.80812)
Outpt time (%) = 0.000814915 (1.60451)
Other time (%) = -0.183442 (-361.184)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2900 0 -2213.2992 -2213.2992 -3398.9572 3398.9572
2910 1.6279599e-10 -2213.2992 -2213.2992 -3398.9571 3398.9571
2920 1.7848979e-09 -2213.2993 -2213.2993 -3398.9555 3398.9555
2930 8.7136686e-09 -2213.2993 -2213.2993 -3398.9483 3398.9483
2940 4.6792701e-08 -2213.2993 -2213.2993 -3398.9094 3398.9094
2950 1.8329523e-07 -2213.2994 -2213.2994 -3398.7676 3398.7676
2960 8.5509924e-07 -2213.2998 -2213.2998 -3398.0536 3398.0536
2970 2.8538995e-06 -2213.301 -2213.301 -3395.6492 3395.6492
2980 7.7919122e-06 -2213.3044 -2213.3044 -3386.606 3386.606
2990 1.7802302e-05 -2213.3114 -2213.3114 -3385.7255 3385.7255
3000 4.149707e-05 -2213.3297 -2213.3297 -3381.5721 3381.5721
3010 1.9587309e-06 -2213.3368 -2213.3368 -3377.5836 3377.5836
3020 2.2635944e-07 -2213.3372 -2213.3372 -3383.5118 3383.5118
3030 2.4648745e-07 -2213.3373 -2213.3373 -3383.7321 3383.7321
3040 3.3556561e-08 -2213.3373 -2213.3373 -3383.2212 3383.2212
3050 5.6671949e-08 -2213.3373 -2213.3373 -3383.6606 3383.6606
3052 9.1091125e-08 -2213.3374 -2213.3374 -3383.5584 3383.5584
Loop time of 0.152907 on 1 procs for 152 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.29924988 -2213.33734737 -2213.33735747
Force two-norm initial, final = 0.434148 0.00951572
Force max component initial, final = 0.0470123 0.000998659
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 152 152
Pair time (%) = 0.136476 (89.2545)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00122619 (0.801917)
Outpt time (%) = 0.00101495 (0.663769)
Other time (%) = 0.0141895 (9.27982)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
3052 0 -2213.3374 -2213.3374 -3383.5584 3383.5584
3053 6.3417579e-16 -2213.3374 -2213.3374 -3383.5584 3383.5584
Loop time of 0.00207615 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33735747 -2213.33735747 -2213.33735747
Force two-norm initial, final = 0.00951572 0.00951572
Force max component initial, final = 0.000998659 0.000998659
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.0018599 (89.5843)
Neigh time (%) = 0 (0)
Comm time (%) = 1.57356e-05 (0.757924)
Outpt time (%) = 0 (0)
Other time (%) = 0.00020051 (9.65779)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.2743 Mbytes
Step Temp PotEng pe Press press
2900 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2910 2403.4593 -2027.7367 -2027.7367 15389.133 -15389.133
2920 2421.5309 -2028.6582 -2028.6582 15053.071 -15053.071
2930 2424.2302 -2028.5849 -2028.5849 13962.455 -13962.455
2940 2390.1271 -2026.1069 -2026.1069 13607.108 -13607.108
2950 2384.0336 -2025.4579 -2025.4579 14419.37 -14419.37
Loop time of 0.123515 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.96094 Mbytes
Step Temp PotEng pe Press press
2950 2384.0336 -2025.4579 -2025.4579 14419.37 -14419.37
2972 2384.0336 -2213.2979 -2213.2979 12986.291 -12986.291
Loop time of 0.0476751 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.45791285 -2213.2839242 -2213.29793441
Force two-norm initial, final = 69.4843 0.612751
Force max component initial, final = 7.17247 0.0619012
Final line search alpha, max atom move = 0.125 0.00773765
Iterations, force evaluations = 22 41
Pair time (%) = 0.166952 (350.188)
Neigh time (%) = 0.00334787 (7.02226)
Comm time (%) = 0.000874281 (1.83383)
Outpt time (%) = 0.00033617 (0.705127)
Other time (%) = -0.123836 (-259.749)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2950 0 -2213.2992 -2213.2992 -3398.9572 3398.9572
2960 1.6279608e-10 -2213.2992 -2213.2992 -3398.9571 3398.9571
2970 1.7849125e-09 -2213.2993 -2213.2993 -3398.9555 3398.9555
2980 8.7141869e-09 -2213.2993 -2213.2993 -3398.9483 3398.9483
2990 4.6805541e-08 -2213.2993 -2213.2993 -3398.9094 3398.9094
3000 1.8355286e-07 -2213.2994 -2213.2994 -3398.7676 3398.7676
3010 8.6001101e-07 -2213.2998 -2213.2998 -3398.052 3398.052
3020 2.9426873e-06 -2213.301 -2213.301 -3395.6229 3395.6229
3030 8.8734387e-06 -2213.3046 -2213.3046 -3386.2672 3386.2672
3040 1.7104048e-05 -2213.3116 -2213.3116 -3385.5173 3385.5173
3050 3.6204329e-05 -2213.3291 -2213.3291 -3379.711 3379.711
3060 2.0470768e-06 -2213.3363 -2213.3363 -3384.0926 3384.0926
3070 2.4644478e-07 -2213.3364 -2213.3364 -3383.4077 3383.4077
3080 5.7172137e-07 -2213.3366 -2213.3366 -3383.3779 3383.3779
3090 7.902199e-08 -2213.337 -2213.337 -3383.4738 3383.4738
3100 2.585999e-08 -2213.337 -2213.337 -3383.4027 3383.4027
3110 1.5972969e-07 -2213.3371 -2213.3371 -3383.4101 3383.4101
3120 3.6980881e-07 -2213.3373 -2213.3373 -3383.3653 3383.3653
3125 4.8892782e-08 -2213.3373 -2213.3373 -3383.395 3383.395
Loop time of 0.171269 on 1 procs for 175 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.29924988 -2213.33732995 -2213.33733553
Force two-norm initial, final = 0.434148 0.00889384
Force max component initial, final = 0.0470123 0.000627106
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 175 175
Pair time (%) = 0.155857 (91.0014)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00139594 (0.815057)
Outpt time (%) = 0.00114584 (0.669029)
Other time (%) = 0.0128701 (7.51453)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
3125 0 -2213.3373 -2213.3373 -3383.395 3383.395
3126 5.5399387e-16 -2213.3373 -2213.3373 -3383.395 3383.395
Loop time of 0.00207901 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33733553 -2213.33733553 -2213.33733553
Force two-norm initial, final = 0.00889384 0.00889384
Force max component initial, final = 0.000627106 0.000627106
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.001863 (89.6101)
Neigh time (%) = 0 (0)
Comm time (%) = 1.69277e-05 (0.81422)
Outpt time (%) = 0 (0)
Other time (%) = 0.00019908 (9.57569)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 5.77021 Mbytes
Step Temp PotEng pe Press press
2950 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2960 2403.3056 -2027.739 -2027.739 15387.673 -15387.673
2970 2421.5097 -2028.6655 -2028.6655 15051.928 -15051.928
2980 2424.4699 -2028.5872 -2028.5872 13964.417 -13964.417
2990 2390.7679 -2026.0936 -2026.0936 13614.412 -13614.412
3000 2385.3144 -2025.421 -2025.421 14433.761 -14433.761
Loop time of 0.123146 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.45685 Mbytes
Step Temp PotEng pe Press press
3000 2385.3144 -2025.421 -2025.421 14433.761 -14433.761
3021 2385.3144 -2213.277 -2213.277 12990.841 -12990.841
Loop time of 0.0439379 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.42101724 -2213.26051876 -2213.27699844
Force two-norm initial, final = 69.4956 0.686228
Force max component initial, final = 7.17382 0.0925357
Final line search alpha, max atom move = 0.125 0.011567
Iterations, force evaluations = 21 37
Pair time (%) = 0.162951 (370.867)
Neigh time (%) = 0.00333977 (7.6011)
Comm time (%) = 0.000845909 (1.92524)
Outpt time (%) = 0.000329018 (0.748824)
Other time (%) = -0.123528 (-281.142)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 6.26612 Mbytes
Step Temp PotEng pe Press press
3000 0 -2213.2992 -2213.2992 -3398.9572 3398.9572
3010 1.6279611e-10 -2213.2992 -2213.2992 -3398.9571 3398.9571
3020 1.7849169e-09 -2213.2993 -2213.2993 -3398.9555 3398.9555
3030 8.7143444e-09 -2213.2993 -2213.2993 -3398.9483 3398.9483
3040 4.6809443e-08 -2213.2993 -2213.2993 -3398.9094 3398.9094
3050 1.8363125e-07 -2213.2994 -2213.2994 -3398.7676 3398.7676
3060 8.615133e-07 -2213.2998 -2213.2998 -3398.0515 3398.0515
3070 2.9706268e-06 -2213.301 -2213.301 -3395.6147 3395.6147
3080 9.1809224e-06 -2213.3046 -2213.3046 -3386.1629 3386.1629
3090 1.6200234e-05 -2213.3115 -2213.3115 -3385.2769 3385.2769
3100 3.477492e-05 -2213.3287 -2213.3287 -3379.189 3379.189
3110 1.8586562e-06 -2213.3361 -2213.3361 -3384.1799 3384.1799
3120 2.4657993e-07 -2213.3362 -2213.3362 -3383.4056 3383.4056
3130 5.866218e-07 -2213.3365 -2213.3365 -3383.4177 3383.4177
3140 1.5669642e-06 -2213.3371 -2213.3371 -3383.3353 3383.3353
3150 1.6143736e-08 -2213.3372 -2213.3372 -3383.4499 3383.4499
3160 1.0569346e-07 -2213.3373 -2213.3373 -3383.4684 3383.4684
3170 1.1315902e-08 -2213.3374 -2213.3374 -3383.4718 3383.4718
3172 3.3084517e-08 -2213.3374 -2213.3374 -3383.4022 3383.4022
Loop time of 0.1693 on 1 procs for 172 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.29924988 -2213.33736485 -2213.33736852
Force two-norm initial, final = 0.434148 0.00652488
Force max component initial, final = 0.0470123 0.000618493
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 172 172
Pair time (%) = 0.153335 (90.5697)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00138927 (0.820593)
Outpt time (%) = 0.00115895 (0.684555)
Other time (%) = 0.0134172 (7.92513)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 6.26612 Mbytes
Step Temp PotEng pe Press press
3172 0 -2213.3374 -2213.3374 -3383.4022 3383.4022
3173 2.9817463e-16 -2213.3374 -2213.3374 -3383.4022 3383.4022
Loop time of 0.00214005 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33736852 -2213.33736852 -2213.33736852
Force two-norm initial, final = 0.00652488 0.00652488
Force max component initial, final = 0.000618493 0.000618493
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00186205 (87.0098)
Neigh time (%) = 0 (0)
Comm time (%) = 1.62125e-05 (0.757576)
Outpt time (%) = 0 (0)
Other time (%) = 0.000261784 (12.2326)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Loop time of 39.1984 on 1 procs for 21 steps with 511 atoms
TAD stats:
NEB time (%) = 18.1767 (46.371)
Dynamics time (%) = 14.3192 (36.5302)
Quench time (%) = 5.67996 (14.4903)
Comm time (%) = 0 (0)
Output time (%) = 0 (0)
Other time (%) = 1.02251 (2.60855)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 327
Dangerous builds = 0
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