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LAMMPS (27 Mar 2011)
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 5.431 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 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 = 2.02216 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 4.16252 on 1 procs for 1000 steps with 511 atoms
Pair time (%) = 4.03064 (96.8317)
Neigh time (%) = 0.055268 (1.32775)
Comm time (%) = 0.0145707 (0.350045)
Outpt time (%) = 0.00133395 (0.0320467)
Other time (%) = 0.0607078 (1.45844)
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 2.835
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 1e-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 1e-05 1e-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 1e-05 1e-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 1e-05 1e-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
Memory usage per processor = 4.42542 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 0.0959098 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 (%) = 0.0917823 (95.6965)
Neigh time (%) = 0.00188613 (1.96657)
Comm time (%) = 0.000712633 (0.743024)
Outpt time (%) = 0.000197887 (0.206327)
Other time (%) = 0.00133085 (1.38761)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.34912 Mbytes
Step Temp PotEng pe Press press
1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21
Memory usage per processor = 4.34912 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 0.214053 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.03577 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 0.090832 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 (%) = 0.0868855 (95.6551)
Neigh time (%) = 0.0018971 (2.08858)
Comm time (%) = 0.00064683 (0.712116)
Outpt time (%) = 0.000193119 (0.212611)
Other time (%) = 0.0012095 (1.33158)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.34912 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 0.213652 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.03577 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 0.076653 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 (%) = 0.0721014 (94.062)
Neigh time (%) = 0.00285006 (3.71813)
Comm time (%) = 0.000585079 (0.763283)
Outpt time (%) = 0 (0)
Other time (%) = 0.00111651 (1.45658)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.34912 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 0.214234 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.03577 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 0.073966 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 (%) = 0.0705082 (95.3252)
Neigh time (%) = 0.00192308 (2.59996)
Comm time (%) = 0.000500679 (0.676904)
Outpt time (%) = 0 (0)
Other time (%) = 0.00103402 (1.39797)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.84503 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 6.9266876e-07 -2213.335 -2213.335 -3382.8786 3382.8786
1270 2.453671e-06 -2213.3371 -2213.3371 -3383.5094 3383.5094
1280 1.7243137e-06 -2213.3372 -2213.3372 -3383.2265 3383.2265
1290 2.0058261e-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 9.9923777e-10 -2213.3374 -2213.3374 -3383.343 3383.343
1340 9.207077e-10 -2213.3374 -2213.3374 -3383.3976 3383.3976
1350 3.8821104e-09 -2213.3374 -2213.3374 -3383.3994 3383.3994
Loop time of 0.342419 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 (%) = 0.290366 (84.7985)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00246382 (0.719533)
Outpt time (%) = 0.00215912 (0.630549)
Other time (%) = 0.04743 (13.8515)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.84503 Mbytes
Step Temp PotEng pe Press press
1350 0 -2213.3374 -2213.3374 -3383.3994 3383.3994
1360 7.449062e-15 -2213.3374 -2213.3374 -3383.3994 3383.3994
1370 8.1671744e-14 -2213.3374 -2213.3374 -3383.3994 3383.3994
1380 3.9871052e-13 -2213.3374 -2213.3374 -3383.3994 3383.3994
1390 2.1411224e-12 -2213.3374 -2213.3374 -3383.3994 3383.3994
1400 8.3861101e-12 -2213.3374 -2213.3374 -3383.3993 3383.3993
1410 3.9136339e-11 -2213.3374 -2213.3374 -3383.3989 3383.3989
1420 1.3058281e-10 -2213.3374 -2213.3374 -3383.3979 3383.3979
1430 3.9376016e-10 -2213.3374 -2213.3374 -3383.3943 3383.3943
1440 1.2013545e-09 -2213.3374 -2213.3374 -3383.3952 3383.3952
1450 4.3961136e-09 -2213.3374 -2213.3374 -3383.3967 3383.3967
1460 2.7985248e-12 -2213.3374 -2213.3374 -3383.3964 3383.3964
1470 3.699996e-11 -2213.3374 -2213.3374 -3383.3936 3383.3936
1480 1.0231377e-10 -2213.3374 -2213.3374 -3383.3959 3383.3959
1490 5.9452008e-14 -2213.3374 -2213.3374 -3383.3948 3383.3948
1500 8.9296209e-12 -2213.3374 -2213.3374 -3383.3945 3383.3945
1510 5.1041064e-11 -2213.3374 -2213.3374 -3383.3948 3383.3948
Loop time of 0.273322 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 (%) = 0.523599 (191.568)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00443172 (1.62143)
Outpt time (%) = 0.00372267 (1.36201)
Other time (%) = -0.258431 (-94.5519)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.84503 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 0.213393 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.53168 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 0.0844159 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 (%) = 0.0807405 (95.646)
Neigh time (%) = 0.001894 (2.24365)
Comm time (%) = 0.000638247 (0.756074)
Outpt time (%) = 0 (0)
Other time (%) = 0.00114322 (1.35427)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.84503 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 0.212449 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.53168 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 0.0849791 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 (%) = 0.0822842 (96.8288)
Neigh time (%) = 0.000952959 (1.1214)
Comm time (%) = 0.000582695 (0.685692)
Outpt time (%) = 0 (0)
Other time (%) = 0.00115919 (1.36409)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.84503 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 0.212381 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.53168 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 0.097399 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 (%) = 0.0934634 (95.9593)
Neigh time (%) = 0.00190592 (1.95681)
Comm time (%) = 0.000712633 (0.731664)
Outpt time (%) = 0 (0)
Other time (%) = 0.00131702 (1.35219)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.84503 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 0.214306 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.53168 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 0.0947149 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 (%) = 0.090837 (95.9057)
Neigh time (%) = 0.00188589 (1.99112)
Comm time (%) = 0.000704765 (0.744091)
Outpt time (%) = 0 (0)
Other time (%) = 0.00128722 (1.35905)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.84503 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 0.212179 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.53168 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 0.0747871 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 (%) = 0.0712602 (95.284)
Neigh time (%) = 0.00190902 (2.5526)
Comm time (%) = 0.000535488 (0.716016)
Outpt time (%) = 0 (0)
Other time (%) = 0.00108242 (1.44733)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.84503 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 0.214144 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.53168 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 0.104609 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 (%) = 0.0995994 (95.2111)
Neigh time (%) = 0.00282502 (2.70055)
Comm time (%) = 0.00077343 (0.739353)
Outpt time (%) = 0 (0)
Other time (%) = 0.0014112 (1.34902)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.84503 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 0.215198 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.53168 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 0.0922542 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 (%) = 0.0893629 (96.8659)
Neigh time (%) = 0.000966072 (1.04719)
Comm time (%) = 0.000662088 (0.717679)
Outpt time (%) = 0 (0)
Other time (%) = 0.00126314 (1.3692)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.84503 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 0.214156 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.53168 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 0.070317 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 (%) = 0.0669079 (95.1517)
Neigh time (%) = 0.00190282 (2.70606)
Comm time (%) = 0.000494242 (0.702876)
Outpt time (%) = 0 (0)
Other time (%) = 0.00101209 (1.43932)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.34094 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 6.6622248e-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 1.9610674e-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 0.284376 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 (%) = 0.242424 (85.2476)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00208235 (0.732252)
Outpt time (%) = 0.00177121 (0.622842)
Other time (%) = 0.0380988 (13.3973)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.34094 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 0.00381088 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 (%) = 0.245461 (6441.05)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00210619 (55.2678)
Outpt time (%) = 0.00177121 (46.4777)
Other time (%) = -0.245527 (-6442.79)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.34094 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 0.215737 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.02759 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 0.0801179 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 (%) = 0.0755591 (94.3099)
Neigh time (%) = 0.00285387 (3.56209)
Comm time (%) = 0.00056386 (0.703787)
Outpt time (%) = 0 (0)
Other time (%) = 0.00114107 (1.42424)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.34094 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 0.215225 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.02759 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 0.0810978 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 (%) = 0.0764945 (94.3237)
Neigh time (%) = 0.00284457 (3.50758)
Comm time (%) = 0.000593662 (0.732032)
Outpt time (%) = 0 (0)
Other time (%) = 0.00116515 (1.43672)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.34094 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 0.214025 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.02759 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 0.120213 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 (%) = 0.115846 (96.3676)
Neigh time (%) = 0.00190187 (1.58208)
Comm time (%) = 0.000890732 (0.740961)
Outpt time (%) = 0 (0)
Other time (%) = 0.00157404 (1.30938)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.34094 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 0.216064 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.02759 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 0.0813591 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 (%) = 0.0777586 (95.5744)
Neigh time (%) = 0.00190496 (2.34143)
Comm time (%) = 0.000594616 (0.730853)
Outpt time (%) = 0 (0)
Other time (%) = 0.00110102 (1.35328)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.34094 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 0.21443 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.02759 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 0.0897079 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 (%) = 0.0859733 (95.8369)
Neigh time (%) = 0.00189686 (2.11448)
Comm time (%) = 0.000650406 (0.725027)
Outpt time (%) = 0 (0)
Other time (%) = 0.00118732 (1.32355)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.34094 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 0.215256 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.02759 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 0.10092 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 (%) = 0.0968995 (96.0162)
Neigh time (%) = 0.0018959 (1.87862)
Comm time (%) = 0.00075841 (0.751496)
Outpt time (%) = 0 (0)
Other time (%) = 0.00136614 (1.35369)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.34094 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 0.21581 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.02759 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 0.078032 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 (%) = 0.073456 (94.1358)
Neigh time (%) = 0.00284791 (3.64967)
Comm time (%) = 0.000581264 (0.744905)
Outpt time (%) = 0 (0)
Other time (%) = 0.00114679 (1.46964)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.34094 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 0.215226 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.02759 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 0.0962548 on 1 procs for 25 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.89138161 -2210.30231606 -2210.32008704
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 (%) = 0.091346 (94.9002)
Neigh time (%) = 0.00286627 (2.97779)
Comm time (%) = 0.000692844 (0.719802)
Outpt time (%) = 0 (0)
Other time (%) = 0.00134969 (1.4022)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.83685 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 2.92688e-06 -2213.2818 -2213.2818 -3389.628 3389.628
2030 1.4218111e-05 -2213.2869 -2213.2869 -3388.9638 3388.9638
2040 3.1566774e-05 -2213.2998 -2213.2998 -3387.5782 3387.5782
2050 7.1239417e-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 7.1178339e-06 -2213.332 -2213.332 -3384.0174 3384.0174
2090 1.4015266e-06 -2213.3328 -2213.3328 -3383.8306 3383.8306
2100 5.9358092e-09 -2213.3351 -2213.3351 -3383.6756 3383.6756
2110 3.4097886e-08 -2213.3352 -2213.3352 -3383.6311 3383.6311
2120 4.1894928e-07 -2213.3354 -2213.3354 -3383.6086 3383.6086
2130 1.7180477e-06 -2213.3364 -2213.3364 -3383.497 3383.497
2140 7.9993651e-08 -2213.3369 -2213.3369 -3383.4439 3383.4439
2150 9.7971514e-10 -2213.3372 -2213.3372 -3383.418 3383.418
Loop time of 0.352979 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 (%) = 0.290643 (82.3401)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00250363 (0.709287)
Outpt time (%) = 0.00217009 (0.614792)
Other time (%) = 0.057662 (16.3358)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.83685 Mbytes
Step Temp PotEng pe Press press
2150 0 -2213.3372 -2213.3372 -3383.418 3383.418
2160 2.3031487e-13 -2213.3372 -2213.3372 -3383.418 3383.418
2170 2.5254881e-12 -2213.3372 -2213.3372 -3383.418 3383.418
2180 1.2337709e-11 -2213.3372 -2213.3372 -3383.418 3383.418
2190 6.6471188e-11 -2213.3372 -2213.3372 -3383.418 3383.418
2200 2.6424992e-10 -2213.3372 -2213.3372 -3383.418 3383.418
2210 1.3136502e-09 -2213.3372 -2213.3372 -3383.418 3383.418
2220 5.9413551e-09 -2213.3372 -2213.3372 -3383.4182 3383.4182
2230 4.5559861e-08 -2213.3372 -2213.3372 -3383.4177 3383.4177
2240 7.8102536e-08 -2213.3372 -2213.3372 -3383.4116 3383.4116
2250 1.5359725e-07 -2213.3373 -2213.3373 -3383.4037 3383.4037
2260 6.088993e-10 -2213.3373 -2213.3373 -3383.4001 3383.4001
2263 2.0369854e-09 -2213.3373 -2213.3373 -3383.4 3383.4
Loop time of 0.204401 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 (%) = 0.4561 (223.14)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00391126 (1.91352)
Outpt time (%) = 0.00341916 (1.67277)
Other time (%) = -0.25903 (-126.726)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.83685 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 0.21585 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.5235 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 0.100931 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 (%) = 0.0969212 (96.0273)
Neigh time (%) = 0.00188375 (1.86637)
Comm time (%) = 0.00077486 (0.767714)
Outpt time (%) = 0 (0)
Other time (%) = 0.00135112 (1.33866)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.83685 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 0.214847 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.5235 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 0.0846109 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 (%) = 0.0809367 (95.6575)
Neigh time (%) = 0.00187778 (2.21932)
Comm time (%) = 0.000604391 (0.714318)
Outpt time (%) = 0 (0)
Other time (%) = 0.00119209 (1.40891)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.83685 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 0.214094 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.5235 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 0.0873439 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 (%) = 0.0836084 (95.7232)
Neigh time (%) = 0.00191808 (2.19601)
Comm time (%) = 0.000638247 (0.730728)
Outpt time (%) = 0 (0)
Other time (%) = 0.00117922 (1.35009)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.83685 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 0.214281 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.5235 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 0.0936451 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 (%) = 0.0898077 (95.9022)
Neigh time (%) = 0.0018971 (2.02584)
Comm time (%) = 0.000688791 (0.735534)
Outpt time (%) = 0 (0)
Other time (%) = 0.00125146 (1.33639)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.83685 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 0.212808 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.5235 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 0.0890141 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 (%) = 0.0851569 (95.6668)
Neigh time (%) = 0.00190997 (2.1457)
Comm time (%) = 0.000678301 (0.762015)
Outpt time (%) = 0 (0)
Other time (%) = 0.00126886 (1.42546)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.83685 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 0.213773 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.5235 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 0.100468 on 1 procs for 24 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2031.44077479 -2213.29969083 -2213.30965359
Force two-norm initial, final = 68.1189 0.544409
Force max component initial, final = 6.02231 0.0685962
Final line search alpha, max atom move = 0.0411842 0.00282508
Iterations, force evaluations = 24 53
Pair time (%) = 0.0964689 (96.0196)
Neigh time (%) = 0.00190806 (1.89918)
Comm time (%) = 0.000730991 (0.727587)
Outpt time (%) = 0 (0)
Other time (%) = 0.00135994 (1.35361)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.83685 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 0.215505 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.5235 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 0.078346 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 (%) = 0.0757813 (96.7265)
Neigh time (%) = 0.000955105 (1.21909)
Comm time (%) = 0.000540733 (0.690186)
Outpt time (%) = 0 (0)
Other time (%) = 0.00106883 (1.36424)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.83685 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 0.212646 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.5235 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 0.094703 on 1 procs for 24 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.94246229 -2213.30179503 -2213.32344576
Force two-norm initial, final = 70.9346 0.528633
Force max component initial, final = 5.77336 0.0645648
Final line search alpha, max atom move = 0.0836099 0.00539826
Iterations, force evaluations = 24 49
Pair time (%) = 0.090821 (95.9009)
Neigh time (%) = 0.00189376 (1.99968)
Comm time (%) = 0.000695467 (0.734367)
Outpt time (%) = 0 (0)
Other time (%) = 0.00129271 (1.36501)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.33276 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 1.2399435e-05 -2213.2864 -2213.2864 -3389.0397 3389.0397
2440 2.9841642e-05 -2213.2986 -2213.2986 -3387.701 3387.701
2450 4.9403308e-05 -2213.3251 -2213.3251 -3384.4832 3384.4832
2460 1.4808749e-06 -2213.3363 -2213.3363 -3383.6796 3383.6796
2470 3.9709017e-07 -2213.3365 -2213.3365 -3383.496 3383.496
2480 5.6174535e-07 -2213.3367 -2213.3367 -3383.5027 3383.5027
2490 1.4981043e-07 -2213.3368 -2213.3368 -3383.4383 3383.4383
2500 3.2618801e-08 -2213.3368 -2213.3368 -3383.4443 3383.4443
2510 2.4926517e-07 -2213.337 -2213.337 -3383.4333 3383.4333
2520 6.1449672e-07 -2213.3373 -2213.3373 -3383.3874 3383.3874
2527 1.4229309e-08 -2213.3374 -2213.3374 -3383.3825 3383.3825
Loop time of 0.317996 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 0.00613088
Force max component initial, final = 0.037084 0.00051678
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 177 177
Pair time (%) = 0.258586 (81.3173)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00223565 (0.703044)
Outpt time (%) = 0.00194287 (0.610974)
Other time (%) = 0.0552318 (17.3687)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.33276 Mbytes
Step Temp PotEng pe Press press
2527 0 -2213.3374 -2213.3374 -3383.3825 3383.3825
2530 2.3692662e-15 -2213.3374 -2213.3374 -3383.3825 3383.3825
2540 7.1113573e-14 -2213.3374 -2213.3374 -3383.3825 3383.3825
2550 6.1063685e-13 -2213.3374 -2213.3374 -3383.3825 3383.3825
2560 2.8200634e-12 -2213.3374 -2213.3374 -3383.3825 3383.3825
2570 1.4626829e-11 -2213.3374 -2213.3374 -3383.3826 3383.3826
2580 5.6811534e-11 -2213.3374 -2213.3374 -3383.3828 3383.3828
2584 1.0577737e-10 -2213.3374 -2213.3374 -3383.3831 3383.3831
Loop time of 0.105249 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 = 0.00613088 0.00594804
Force max component initial, final = 0.00051678 0.000498818
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 57 57
Pair time (%) = 0.343178 (326.063)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00294733 (2.80034)
Outpt time (%) = 0.00258875 (2.45964)
Other time (%) = -0.243465 (-231.323)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.33276 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 0.215523 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 7.01941 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 0.077332 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2028.9123188 -2213.20523845 -2213.22137128
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 (%) = 0.0738029 (95.4365)
Neigh time (%) = 0.00190616 (2.4649)
Comm time (%) = 0.000539064 (0.697078)
Outpt time (%) = 0 (0)
Other time (%) = 0.00108385 (1.40156)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.33276 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 0.214651 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 7.01941 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 0.088237 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 (%) = 0.0844603 (95.7197)
Neigh time (%) = 0.0019083 (2.1627)
Comm time (%) = 0.00063014 (0.714145)
Outpt time (%) = 0 (0)
Other time (%) = 0.00123835 (1.40343)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.33276 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 0.214329 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 7.01941 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 0.0919771 on 1 procs for 24 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2022.16465785 -2213.25972634 -2213.27515936
Force two-norm initial, final = 70.4487 0.521155
Force max component initial, final = 6.32576 0.0610667
Final line search alpha, max atom move = 0.0535502 0.00327014
Iterations, force evaluations = 24 46
Pair time (%) = 0.0881498 (95.8388)
Neigh time (%) = 0.00191379 (2.08072)
Comm time (%) = 0.000640154 (0.695993)
Outpt time (%) = 0 (0)
Other time (%) = 0.00127339 (1.38447)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.33276 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 0.215794 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 7.01941 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 0.102397 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 (%) = 0.0983911 (96.0879)
Neigh time (%) = 0.00191808 (1.87318)
Comm time (%) = 0.000753164 (0.735534)
Outpt time (%) = 0 (0)
Other time (%) = 0.00133467 (1.30342)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.33276 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 0.21546 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 7.01941 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 0.101155 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 (%) = 0.0970986 (95.9899)
Neigh time (%) = 0.00192022 (1.8983)
Comm time (%) = 0.000754595 (0.745978)
Outpt time (%) = 0 (0)
Other time (%) = 0.00138164 (1.36586)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.33276 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 0.216351 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 7.01941 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 0.0927689 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2015.61862595 -2213.30411305 -2213.31710833
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 0.00345637
Iterations, force evaluations = 23 47
Pair time (%) = 0.0879719 (94.8291)
Neigh time (%) = 0.00284719 (3.06913)
Comm time (%) = 0.000693798 (0.747878)
Outpt time (%) = 0 (0)
Other time (%) = 0.00125599 (1.35389)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.33276 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 0.216606 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 7.01941 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 0.090878 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2022.79560195 -2213.23469409 -2213.25574202
Force two-norm initial, final = 69.9402 0.489316
Force max component initial, final = 7.23275 0.0613985
Final line search alpha, max atom move = 0.110569 0.00678879
Iterations, force evaluations = 23 47
Pair time (%) = 0.0870686 (95.8082)
Neigh time (%) = 0.00191212 (2.10405)
Comm time (%) = 0.000653267 (0.718839)
Outpt time (%) = 0 (0)
Other time (%) = 0.00124407 (1.36894)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.33276 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 0.21424 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 7.01941 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 0.080801 on 1 procs for 24 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2028.63923407 -2213.27737531 -2213.29205332
Force two-norm initial, final = 67.8626 0.53782
Force max component initial, final = 5.9159 0.0716171
Final line search alpha, max atom move = 0.0625 0.00447607
Iterations, force evaluations = 24 39
Pair time (%) = 0.0761373 (94.2282)
Neigh time (%) = 0.00285411 (3.53227)
Comm time (%) = 0.000596046 (0.737672)
Outpt time (%) = 0 (0)
Other time (%) = 0.00121355 (1.5019)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.33276 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 0.214661 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 7.01941 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 0.084414 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 (%) = 0.0808501 (95.7781)
Neigh time (%) = 0.00191188 (2.26488)
Comm time (%) = 0.000564098 (0.668252)
Outpt time (%) = 0 (0)
Other time (%) = 0.0010879 (1.28877)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.82867 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 9.4360847e-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 5.3141647e-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 0.371115 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 (%) = 0.290675 (78.3247)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0024693 (0.665374)
Outpt time (%) = 0.00225854 (0.608582)
Other time (%) = 0.0757124 (20.4013)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.82867 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 0.198346 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 (%) = 0.444514 (224.11)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0037992 (1.91544)
Outpt time (%) = 0.0033474 (1.68765)
Other time (%) = -0.253314 (-127.713)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.82867 Mbytes
Step Temp PotEng pe Press press
1550 2332.3338 -2022.3745 -2022.3745 17051.483 -17051.483
Memory usage per processor = 4.34912 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 0.217262 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.03577 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 0.0830522 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 (%) = 0.0795252 (95.7534)
Neigh time (%) = 0.00193596 (2.33102)
Comm time (%) = 0.000597477 (0.7194)
Outpt time (%) = 0 (0)
Other time (%) = 0.00099349 (1.19622)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.34912 Mbytes
Step Temp PotEng pe Press press
1600 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232
1610 2284.3064 -2021.8551 -2021.8551 16366.272 -16366.272
1620 2429.5725 -2031.5719 -2031.5719 15962.735 -15962.735
1630 2450.3557 -2033.0559 -2033.0559 16762.545 -16762.545
1640 2400.3639 -2029.8965 -2029.8965 16727.129 -16727.129
1650 2390.0281 -2029.324 -2029.324 15392.683 -15392.683
Loop time of 0.215665 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.03577 Mbytes
Step Temp PotEng pe Press press
1650 2390.0281 -2029.324 -2029.324 15392.683 -15392.683
1670 2390.0281 -2213.2899 -2213.2899 13028.936 -13028.936
Loop time of 0.0822401 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2029.32395751 -2213.26864127 -2213.2898737
Force two-norm initial, final = 70.828 0.437271
Force max component initial, final = 7.22526 0.0416374
Final line search alpha, max atom move = 0.0625 0.00260234
Iterations, force evaluations = 20 40
Pair time (%) = 0.0787907 (95.8056)
Neigh time (%) = 0.00192285 (2.33809)
Comm time (%) = 0.000587702 (0.714617)
Outpt time (%) = 0 (0)
Other time (%) = 0.000938892 (1.14165)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.84503 Mbytes
Step Temp PotEng pe Press press
1650 0 -2213.2368 -2213.2368 -3396.2547 3396.2547
1660 1.903963e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547
1670 2.0876312e-09 -2213.2368 -2213.2368 -3396.254 3396.254
1680 1.0194705e-08 -2213.2368 -2213.2368 -3396.251 3396.251
1690 5.4829206e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345
1700 2.1615708e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746
1710 1.0380727e-06 -2213.2374 -2213.2374 -3395.8737 3395.8737
1720 3.9163901e-06 -2213.2391 -2213.2391 -3394.8714 3394.8714
1730 1.8245859e-05 -2213.2466 -2213.2466 -3391.2506 3391.2506
1740 5.1140656e-05 -2213.267 -2213.267 -3390.7185 3390.7185
1750 0.00011025713 -2213.3181 -2213.3181 -3385.937 3385.937
1760 7.5081242e-07 -2213.3358 -2213.3358 -3382.9795 3382.9795
1770 2.8543842e-07 -2213.3361 -2213.3361 -3384.0556 3384.0556
1780 1.0407357e-06 -2213.3367 -2213.3367 -3383.7481 3383.7481
1790 4.4975218e-08 -2213.3372 -2213.3372 -3382.7597 3382.7597
1800 1.6785065e-08 -2213.3372 -2213.3372 -3383.5911 3383.5911
1810 1.1847012e-07 -2213.3373 -2213.3373 -3383.5169 3383.5169
1820 1.6834982e-07 -2213.3374 -2213.3374 -3383.7469 3383.7469
1824 1.1031129e-08 -2213.3374 -2213.3374 -3383.4561 3383.4561
Loop time of 0.326907 on 1 procs for 174 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.23675492 -2213.33736486 -2213.33736633
Force two-norm initial, final = 0.469509 0.00607802
Force max component initial, final = 0.0569166 0.000699856
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 174 174
Pair time (%) = 0.254965 (77.993)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00219011 (0.66995)
Outpt time (%) = 0.00189686 (0.580244)
Other time (%) = 0.0678554 (20.7568)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.84503 Mbytes
Step Temp PotEng pe Press press
1824 0 -2213.3374 -2213.3374 -3383.4561 3383.4561
1825 2.5873246e-16 -2213.3374 -2213.3374 -3383.4561 3383.4561
Loop time of 0.00378299 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33736633 -2213.33736633 -2213.33736633
Force two-norm initial, final = 0.00607802 0.00607802
Force max component initial, final = 0.000699856 0.000699856
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.258035 (6820.92)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00221515 (58.5555)
Outpt time (%) = 0.00189686 (50.1418)
Other time (%) = -0.258364 (-6829.62)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.84503 Mbytes
Step Temp PotEng pe Press press
1650 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232
1660 2457.8922 -2033.1482 -2033.1482 15143.057 -15143.057
1670 2341.7395 -2025.5966 -2025.5966 15576.104 -15576.104
1680 2431.5237 -2031.6028 -2031.6028 15055.709 -15055.709
1690 2414.3253 -2030.5441 -2030.5441 15320.409 -15320.409
1700 2311.3561 -2023.8316 -2023.8316 16797.829 -16797.829
Loop time of 0.217368 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.53168 Mbytes
Step Temp PotEng pe Press press
1700 2311.3561 -2023.8316 -2023.8316 16797.829 -16797.829
1722 2311.3561 -2213.2585 -2213.2585 12484.592 -12484.592
Loop time of 0.085362 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2023.83160551 -2213.24444733 -2213.25854858
Force two-norm initial, final = 71.6921 0.815971
Force max component initial, final = 5.92759 0.0815166
Final line search alpha, max atom move = 0.0384873 0.00313735
Iterations, force evaluations = 22 43
Pair time (%) = 0.081665 (95.6691)
Neigh time (%) = 0.00191402 (2.24225)
Comm time (%) = 0.000606298 (0.710268)
Outpt time (%) = 0 (0)
Other time (%) = 0.0011766 (1.37836)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.84503 Mbytes
Step Temp PotEng pe Press press
1700 2311.3561 -2023.8316 -2023.8316 16797.829 -16797.829
1710 2327.1274 -2024.8466 -2024.8466 17787.638 -17787.638
1720 2452.1035 -2032.9925 -2032.9925 17327.297 -17327.297
1730 2484.627 -2035.0927 -2035.0927 15897.289 -15897.289
1740 2443.988 -2032.4698 -2032.4698 15755.857 -15755.857
1750 2449.9102 -2033.0003 -2033.0003 15910.697 -15910.697
Loop time of 0.214355 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.53168 Mbytes
Step Temp PotEng pe Press press
1750 2449.9102 -2033.0003 -2033.0003 15910.697 -15910.697
1770 2449.9102 -2213.3036 -2213.3036 13438.278 -13438.278
Loop time of 0.0803101 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2033.00034797 -2213.2910209 -2213.30360857
Force two-norm initial, final = 71.4673 0.485909
Force max component initial, final = 6.95511 0.043725
Final line search alpha, max atom move = 0.0625 0.00273281
Iterations, force evaluations = 20 41
Pair time (%) = 0.077724 (96.7798)
Neigh time (%) = 0.000954866 (1.18897)
Comm time (%) = 0.000538111 (0.670041)
Outpt time (%) = 0 (0)
Other time (%) = 0.00109315 (1.36116)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14216 ave 14216 max 14216 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14216
Ave neighs/atom = 27.82
Neighbor list builds = 1
Dangerous builds = 0
Memory usage per processor = 5.34094 Mbytes
Step Temp PotEng pe Press press
1750 0 -2213.2368 -2213.2368 -3396.2547 3396.2547
1760 1.9039634e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547
1770 2.0876371e-09 -2213.2368 -2213.2368 -3396.254 3396.254
1780 1.0194916e-08 -2213.2368 -2213.2368 -3396.251 3396.251
1790 5.4834453e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345
1800 2.1626292e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746
1810 1.0401416e-06 -2213.2374 -2213.2374 -3395.8735 3395.8735
1820 3.9577799e-06 -2213.2391 -2213.2391 -3394.8678 3394.8678
1830 1.9123946e-05 -2213.2467 -2213.2467 -3391.212 3391.212
1840 4.9699994e-05 -2213.2672 -2213.2672 -3390.6797 3390.6797
1850 0.00010493026 -2213.3173 -2213.3173 -3385.7005 3385.7005
1860 1.0306269e-06 -2213.3355 -2213.3355 -3382.7925 3382.7925
1870 3.6143716e-07 -2213.3359 -2213.3359 -3384.1133 3384.1133
1880 1.0673424e-06 -2213.3365 -2213.3365 -3383.6861 3383.6861
1890 6.8612813e-08 -2213.3371 -2213.3371 -3382.6491 3382.6491
1900 2.4668386e-08 -2213.3371 -2213.3371 -3383.647 3383.647
1910 1.5418502e-07 -2213.3372 -2213.3372 -3383.5168 3383.5168
1920 7.0967248e-09 -2213.3373 -2213.3373 -3383.2557 3383.2557
1929 5.0047043e-08 -2213.3373 -2213.3373 -3383.4237 3383.4237
Loop time of 0.340276 on 1 procs for 179 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.23675492 -2213.33731089 -2213.33731672
Force two-norm initial, final = 0.469509 0.00928034
Force max component initial, final = 0.0569166 0.000637617
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 179 179
Pair time (%) = 0.262135 (77.0359)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00223017 (0.6554)
Outpt time (%) = 0.00192904 (0.566906)
Other time (%) = 0.073982 (21.7418)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.34094 Mbytes
Step Temp PotEng pe Press press
1929 0 -2213.3373 -2213.3373 -3383.4237 3383.4237
1930 6.0319043e-16 -2213.3373 -2213.3373 -3383.4237 3383.4237
Loop time of 0.00398397 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33731672 -2213.33731672 -2213.33731672
Force two-norm initial, final = 0.00928034 0.00928034
Force max component initial, final = 0.000637617 0.000637617
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.265373 (6661.02)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00225544 (56.6128)
Outpt time (%) = 0.00192904 (48.4201)
Other time (%) = -0.265574 (-6666.06)
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: 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 = 5.34094 Mbytes
Step Temp PotEng pe Press press
1750 2311.3561 -2023.8316 -2023.8316 16797.829 -16797.829
1760 2411.7256 -2030.5721 -2030.5721 15298.126 -15298.126
1770 2427.4989 -2031.7513 -2031.7513 15007.168 -15007.168
1780 2336.4016 -2025.8714 -2025.8714 15508.871 -15508.871
1790 2450.5915 -2033.522 -2033.522 15065.026 -15065.026
1800 2377.776 -2028.8578 -2028.8578 16485.814 -16485.814
Loop time of 0.217146 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.02759 Mbytes
Step Temp PotEng pe Press press
1800 2377.776 -2028.8578 -2028.8578 16485.814 -16485.814
1821 2377.776 -2213.225 -2213.225 12932.656 -12932.656
Loop time of 0.0817471 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2028.85780038 -2213.20446898 -2213.22499981
Force two-norm initial, final = 70.0507 0.766218
Force max component initial, final = 5.86171 0.0646529
Final line search alpha, max atom move = 0.125 0.00808161
Iterations, force evaluations = 21 41
Pair time (%) = 0.0780966 (95.5345)
Neigh time (%) = 0.00191307 (2.34023)
Comm time (%) = 0.000580072 (0.709594)
Outpt time (%) = 0 (0)
Other time (%) = 0.00115728 (1.41569)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.34094 Mbytes
Step Temp PotEng pe Press press
1800 2377.776 -2028.8578 -2028.8578 16485.814 -16485.814
1810 2280.5255 -2022.5437 -2022.5437 16310.606 -16310.606
1820 2426.5268 -2032.1828 -2032.1828 15956.302 -15956.302
1830 2447.9911 -2033.6036 -2033.6036 16773.927 -16773.927
1840 2399.4198 -2030.4684 -2030.4684 16731.534 -16731.534
1850 2387.8661 -2029.7821 -2029.7821 15399.83 -15399.83
Loop time of 0.215465 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.02759 Mbytes
Step Temp PotEng pe Press press
1850 2387.8661 -2029.7821 -2029.7821 15399.83 -15399.83
1874 2387.8661 -2213.2926 -2213.2926 13011.851 -13011.851
Loop time of 0.110414 on 1 procs for 24 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2029.78209659 -2213.28164464 -2213.29255922
Force two-norm initial, final = 70.8063 0.34231
Force max component initial, final = 7.2201 0.0293883
Final line search alpha, max atom move = 0.0625 0.00183677
Iterations, force evaluations = 24 59
Pair time (%) = 0.106253 (96.2318)
Neigh time (%) = 0.00193191 (1.74969)
Comm time (%) = 0.000804424 (0.728553)
Outpt time (%) = 0 (0)
Other time (%) = 0.00142431 (1.28997)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.83685 Mbytes
Step Temp PotEng pe Press press
1850 0 -2213.2368 -2213.2368 -3396.2547 3396.2547
1860 1.9039633e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547
1870 2.0876345e-09 -2213.2368 -2213.2368 -3396.254 3396.254
1880 1.0194825e-08 -2213.2368 -2213.2368 -3396.251 3396.251
1890 5.4832179e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345
1900 2.1621702e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746
1910 1.0392416e-06 -2213.2374 -2213.2374 -3395.8736 3395.8736
1920 3.9395184e-06 -2213.2391 -2213.2391 -3394.8694 3394.8694
1930 1.8703107e-05 -2213.2466 -2213.2466 -3391.2295 3391.2295
1940 4.9398308e-05 -2213.267 -2213.267 -3390.6862 3390.6862
1950 0.00010702586 -2213.3173 -2213.3173 -3385.8128 3385.8128
1960 7.887472e-07 -2213.3357 -2213.3357 -3382.9385 3382.9385
1970 2.9907171e-07 -2213.3361 -2213.3361 -3384.0597 3384.0597
1980 9.8466038e-07 -2213.3366 -2213.3366 -3383.6888 3383.6888
1990 4.5863806e-08 -2213.3371 -2213.3371 -3382.7848 3382.7848
2000 1.8974572e-08 -2213.3372 -2213.3372 -3383.6009 3383.6009
2010 1.3627621e-07 -2213.3372 -2213.3372 -3383.5114 3383.5114
2020 2.2113328e-07 -2213.3374 -2213.3374 -3383.7702 3383.7702
2024 1.2684427e-08 -2213.3374 -2213.3374 -3383.4594 3383.4594
Loop time of 0.335256 on 1 procs for 174 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.23675492 -2213.33735748 -2213.33735919
Force two-norm initial, final = 0.469509 0.00671943
Force max component initial, final = 0.0569166 0.000749331
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 174 174
Pair time (%) = 0.254876 (76.0242)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00218344 (0.651275)
Outpt time (%) = 0.00198507 (0.592107)
Other time (%) = 0.0762117 (22.7324)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.83685 Mbytes
Step Temp PotEng pe Press press
2024 0 -2213.3374 -2213.3374 -3383.4594 3383.4594
2025 3.1622124e-16 -2213.3374 -2213.3374 -3383.4594 3383.4594
Loop time of 0.00383496 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33735919 -2213.33735919 -2213.33735919
Force two-norm initial, final = 0.00671943 0.00671943
Force max component initial, final = 0.000749331 0.000749331
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.257918 (6725.45)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00220776 (57.5692)
Outpt time (%) = 0.00198507 (51.7625)
Other time (%) = -0.258276 (-6734.78)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.83685 Mbytes
Step Temp PotEng pe Press press
1850 2377.776 -2028.8578 -2028.8578 16485.814 -16485.814
1860 2447.4823 -2033.5566 -2033.5566 15038.521 -15038.521
1870 2331.9073 -2026.0522 -2026.0522 15453.005 -15453.005
1880 2421.2482 -2032.052 -2032.052 14935.793 -14935.793
1890 2403.9394 -2031.0127 -2031.0127 15217.039 -15217.039
1900 2302.8305 -2024.4567 -2024.4567 16696.09 -16696.09
Loop time of 0.217266 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.5235 Mbytes
Step Temp PotEng pe Press press
1900 2302.8305 -2024.4567 -2024.4567 16696.09 -16696.09
1923 2302.8305 -2213.2965 -2213.2965 12429.37 -12429.37
Loop time of 0.0915589 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2024.45669049 -2213.27851044 -2213.2964945
Force two-norm initial, final = 71.575 0.357867
Force max component initial, final = 5.92584 0.0418036
Final line search alpha, max atom move = 0.0625 0.00261273
Iterations, force evaluations = 23 47
Pair time (%) = 0.087708 (95.794)
Neigh time (%) = 0.0019052 (2.08085)
Comm time (%) = 0.000662088 (0.723128)
Outpt time (%) = 0 (0)
Other time (%) = 0.00128365 (1.40199)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.83685 Mbytes
Step Temp PotEng pe Press press
1900 2302.8305 -2024.4567 -2024.4567 16696.09 -16696.09
1910 2320.3279 -2025.6183 -2025.6183 17702.373 -17702.373
1920 2445.673 -2033.8041 -2033.8041 17265.969 -17265.969
1930 2478.3168 -2035.9067 -2035.9067 15877.618 -15877.618
1940 2438.1402 -2033.3005 -2033.3005 15744.474 -15744.474
1950 2443.9157 -2033.8112 -2033.8112 15893.265 -15893.265
Loop time of 0.21398 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.5235 Mbytes
Step Temp PotEng pe Press press
1950 2443.9157 -2033.8112 -2033.8112 15893.265 -15893.265
1969 2443.9157 -2213.2225 -2213.2225 13389.436 -13389.436
Loop time of 0.0781579 on 1 procs for 19 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2033.81119532 -2213.20121213 -2213.2224704
Force two-norm initial, final = 71.3662 0.501521
Force max component initial, final = 6.95342 0.0467143
Final line search alpha, max atom move = 0.0625 0.00291965
Iterations, force evaluations = 19 39
Pair time (%) = 0.0746329 (95.4899)
Neigh time (%) = 0.00191522 (2.45045)
Comm time (%) = 0.000564337 (0.722047)
Outpt time (%) = 0 (0)
Other time (%) = 0.00104547 (1.33763)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.33276 Mbytes
Step Temp PotEng pe Press press
1950 0 -2213.2368 -2213.2368 -3396.2547 3396.2547
1960 1.9039629e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547
1970 2.0876288e-09 -2213.2368 -2213.2368 -3396.254 3396.254
1980 1.019462e-08 -2213.2368 -2213.2368 -3396.251 3396.251
1990 5.4827107e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345
2000 2.1611455e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746
2010 1.0372239e-06 -2213.2374 -2213.2374 -3395.8738 3395.8738
2020 3.8979393e-06 -2213.2391 -2213.2391 -3394.8729 3394.8729
2030 1.7640354e-05 -2213.2465 -2213.2465 -3391.272 3391.272
2040 4.7824272e-05 -2213.2664 -2213.2664 -3390.6834 3390.6834
2050 0.00011408507 -2213.3174 -2213.3174 -3386.0108 3386.0108
2060 5.8304848e-07 -2213.336 -2213.336 -3383.4363 3383.4363
2070 2.4811557e-07 -2213.3363 -2213.3363 -3383.8999 3383.8999
2080 8.3783011e-07 -2213.3368 -2213.3368 -3383.6359 3383.6359
2090 3.6039398e-08 -2213.3372 -2213.3372 -3383.1901 3383.1901
2100 1.555992e-08 -2213.3372 -2213.3372 -3383.48 3383.48
2110 1.0086457e-07 -2213.3373 -2213.3373 -3383.4487 3383.4487
2120 1.4625816e-07 -2213.3374 -2213.3374 -3383.5605 3383.5605
2124 2.6194158e-08 -2213.3374 -2213.3374 -3383.4251 3383.4251
Loop time of 0.339603 on 1 procs for 174 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.23675492 -2213.33736928 -2213.33737213
Force two-norm initial, final = 0.469509 0.00548597
Force max component initial, final = 0.0569166 0.000492332
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 174 174
Pair time (%) = 0.255065 (75.1068)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00217628 (0.640832)
Outpt time (%) = 0.00195694 (0.576243)
Other time (%) = 0.080405 (23.6762)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.33276 Mbytes
Step Temp PotEng pe Press press
2124 0 -2213.3374 -2213.3374 -3383.4251 3383.4251
2125 2.107815e-16 -2213.3374 -2213.3374 -3383.4251 3383.4251
Loop time of 0.00388002 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737213 -2213.33737213 -2213.33737213
Force two-norm initial, final = 0.00548597 0.00548597
Force max component initial, final = 0.000492332 0.000492332
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.258125 (6652.66)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00220037 (56.7101)
Outpt time (%) = 0.00195694 (50.4363)
Other time (%) = -0.258402 (-6659.81)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.33276 Mbytes
Step Temp PotEng pe Press press
1950 2302.8305 -2024.4567 -2024.4567 16696.09 -16696.09
1960 2400.945 -2031.0452 -2031.0452 15191.339 -15191.339
1970 2416.7411 -2032.2223 -2032.2223 14880.966 -14880.966
1980 2325.9521 -2026.3622 -2026.3622 15377.977 -15377.977
1990 2439.574 -2033.9741 -2033.9741 14953.79 -14953.79
2000 2369.0808 -2029.4592 -2029.4592 16381.568 -16381.568
Loop time of 0.217117 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 7.01941 Mbytes
Step Temp PotEng pe Press press
2000 2369.0808 -2029.4592 -2029.4592 16381.568 -16381.568
2022 2369.0808 -2213.3101 -2213.3101 12888.062 -12888.062
Loop time of 0.0921588 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2029.45917149 -2213.29018292 -2213.31007118
Force two-norm initial, final = 69.9367 0.57032
Force max component initial, final = 5.8497 0.058198
Final line search alpha, max atom move = 0.0304131 0.00176998
Iterations, force evaluations = 22 48
Pair time (%) = 0.0882835 (95.795)
Neigh time (%) = 0.00192618 (2.09007)
Comm time (%) = 0.000666618 (0.723337)
Outpt time (%) = 0 (0)
Other time (%) = 0.00128245 (1.39157)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.33276 Mbytes
Step Temp PotEng pe Press press
2000 2369.0808 -2029.4592 -2029.4592 16381.568 -16381.568
2010 2274.3731 -2023.3108 -2023.3108 16235.264 -16235.264
2020 2420.6003 -2032.9588 -2032.9588 15916.604 -15916.604
2030 2442.3604 -2034.3825 -2034.3825 16744.074 -16744.074
2040 2394.955 -2031.3011 -2031.3011 16698.837 -16698.837
2050 2382.7573 -2030.5437 -2030.5437 15380.987 -15380.987
Loop time of 0.215404 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 7.01941 Mbytes
Step Temp PotEng pe Press press
2050 2382.7573 -2030.5437 -2030.5437 15380.987 -15380.987
2074 2382.7573 -2213.3054 -2213.3054 12975.89 -12975.89
Loop time of 0.10709 on 1 procs for 24 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2030.54371386 -2213.2937659 -2213.30543094
Force two-norm initial, final = 70.7404 0.444116
Force max component initial, final = 7.21072 0.0413268
Final line search alpha, max atom move = 0.125 0.00516585
Iterations, force evaluations = 24 57
Pair time (%) = 0.102906 (96.0926)
Neigh time (%) = 0.00196981 (1.8394)
Comm time (%) = 0.000799417 (0.746491)
Outpt time (%) = 0 (0)
Other time (%) = 0.00141525 (1.32155)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.82867 Mbytes
Step Temp PotEng pe Press press
2050 0 -2213.2368 -2213.2368 -3396.2547 3396.2547
2060 1.9039635e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547
2070 2.0876381e-09 -2213.2368 -2213.2368 -3396.254 3396.254
2080 1.019495e-08 -2213.2368 -2213.2368 -3396.251 3396.251
2090 5.4835292e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345
2100 2.1627989e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746
2110 1.040477e-06 -2213.2374 -2213.2374 -3395.8734 3395.8734
2120 3.9648533e-06 -2213.2391 -2213.2391 -3394.8672 3394.8672
2130 1.934074e-05 -2213.2467 -2213.2467 -3391.2044 3391.2044
2140 4.9401661e-05 -2213.2673 -2213.2673 -3390.6728 3390.6728
2150 0.00010344081 -2213.317 -2213.317 -3385.6754 3385.6754
2160 5.8572079e-07 -2213.336 -2213.336 -3382.8197 3382.8197
2170 3.0284214e-07 -2213.3364 -2213.3364 -3383.8484 3383.8484
2180 1.0683546e-06 -2213.3369 -2213.3369 -3383.7818 3383.7818
2190 2.2235865e-08 -2213.3372 -2213.3372 -3383.7982 3383.7982
2200 2.3548558e-08 -2213.3373 -2213.3373 -3383.3297 3383.3297
2210 1.1713188e-07 -2213.3374 -2213.3374 -3383.3208 3383.3208
2216 7.0211484e-09 -2213.3374 -2213.3374 -3383.4005 3383.4005
Loop time of 0.32868 on 1 procs for 166 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.23675492 -2213.33737631 -2213.33737746
Force two-norm initial, final = 0.469509 0.00731057
Force max component initial, final = 0.0569166 0.000908119
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 166 166
Pair time (%) = 0.243433 (74.0637)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00207376 (0.630937)
Outpt time (%) = 0.00186706 (0.568047)
Other time (%) = 0.0813065 (24.7373)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.82867 Mbytes
Step Temp PotEng pe Press press
2216 0 -2213.3374 -2213.3374 -3383.4005 3383.4005
2217 3.743076e-16 -2213.3374 -2213.3374 -3383.4005 3383.4005
Loop time of 0.00389886 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737746 -2213.33737746 -2213.33737746
Force two-norm initial, final = 0.00731057 0.00731057
Force max component initial, final = 0.000908119 0.000908119
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.246505 (6322.48)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00209904 (53.8372)
Outpt time (%) = 0.00186706 (47.8872)
Other time (%) = -0.246572 (-6324.2)
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: 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 = 6.82867 Mbytes
Step Temp PotEng pe Press press
1650 2390.0281 -2029.324 -2029.324 15392.683 -15392.683
Memory usage per processor = 4.34912 Mbytes
Step Temp PotEng pe Press press
1650 2390.0281 -2029.324 -2029.324 15392.683 -15392.683
1660 2430.6218 -2032.0412 -2032.0412 15070.421 -15070.421
1670 2503.7159 -2036.9794 -2036.9794 16718.155 -16718.155
1680 2342.8833 -2026.5699 -2026.5699 18966.522 -18966.522
1690 2340.7096 -2026.6161 -2026.6161 16238.534 -16238.534
1700 2421.9806 -2032.1133 -2032.1133 14009.348 -14009.348
Loop time of 0.213979 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.03577 Mbytes
Step Temp PotEng pe Press press
1700 2421.9806 -2032.1133 -2032.1133 14009.348 -14009.348
1723 2421.9806 -2213.3092 -2213.3092 13252.501 -13252.501
Loop time of 0.096287 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2032.11333328 -2213.29060572 -2213.30923978
Force two-norm initial, final = 68.5168 0.621404
Force max component initial, final = 6.04335 0.0605262
Final line search alpha, max atom move = 0.0445273 0.00269507
Iterations, force evaluations = 23 51
Pair time (%) = 0.0924749 (96.0409)
Neigh time (%) = 0.00193906 (2.01383)
Comm time (%) = 0.00071454 (0.742094)
Outpt time (%) = 0 (0)
Other time (%) = 0.00115848 (1.20315)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.34912 Mbytes
Step Temp PotEng pe Press press
1700 2421.9806 -2032.1133 -2032.1133 14009.348 -14009.348
1710 2355.2348 -2027.8729 -2027.8729 14714.822 -14714.822
1720 2283.5089 -2023.2325 -2023.2325 15290.299 -15290.299
1730 2409.3666 -2031.5452 -2031.5452 13833.31 -13833.31
1740 2369.0549 -2028.8513 -2028.8513 14264.424 -14264.424
1750 2363.7315 -2028.4409 -2028.4409 14927.719 -14927.719
Loop time of 0.214917 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.03577 Mbytes
Step Temp PotEng pe Press press
1750 2363.7315 -2028.4409 -2028.4409 14927.719 -14927.719
1771 2363.7315 -2213.2594 -2213.2594 12826.381 -12826.381
Loop time of 0.079386 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2028.44086334 -2213.24582317 -2213.25937666
Force two-norm initial, final = 70.3315 0.561186
Force max component initial, final = 6.79203 0.0997459
Final line search alpha, max atom move = 0.0625 0.00623412
Iterations, force evaluations = 21 39
Pair time (%) = 0.0759127 (95.6248)
Neigh time (%) = 0.0019331 (2.43506)
Comm time (%) = 0.000576973 (0.726794)
Outpt time (%) = 0 (0)
Other time (%) = 0.000963211 (1.21333)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.34912 Mbytes
Step Temp PotEng pe Press press
1750 2363.7315 -2028.4409 -2028.4409 14927.719 -14927.719
1760 2399.9015 -2030.7188 -2030.7188 14209.171 -14209.171
1770 2380.3942 -2029.3034 -2029.3034 15269.807 -15269.807
1780 2328.377 -2025.7041 -2025.7041 15644.733 -15644.733
1790 2256.2506 -2020.668 -2020.668 15331.131 -15331.131
1800 2286.6321 -2022.1911 -2022.1911 15370.231 -15370.231
Loop time of 0.213827 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.03577 Mbytes
Step Temp PotEng pe Press press
1800 2286.6321 -2022.1911 -2022.1911 15370.231 -15370.231
1823 2286.6321 -2213.3003 -2213.3003 12320.041 -12320.041
Loop time of 0.0884588 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2022.1911213 -2213.28747089 -2213.30026105
Force two-norm initial, final = 72.3806 0.454541
Force max component initial, final = 6.44756 0.0590018
Final line search alpha, max atom move = 0.0625 0.00368761
Iterations, force evaluations = 23 45
Pair time (%) = 0.0838859 (94.8305)
Neigh time (%) = 0.002846 (3.21732)
Comm time (%) = 0.000663996 (0.750627)
Outpt time (%) = 0 (0)
Other time (%) = 0.00106287 (1.20154)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.34912 Mbytes
Step Temp PotEng pe Press press
1800 2286.6321 -2022.1911 -2022.1911 15370.231 -15370.231
1810 2516.1403 -2036.6711 -2036.6711 13992.511 -13992.511
1820 2514.444 -2035.9109 -2035.9109 15059.668 -15059.668
1830 2374.0916 -2026.1254 -2026.1254 17677.668 -17677.668
1840 2387.0208 -2026.4213 -2026.4213 18549.93 -18549.93
1850 2493.3742 -2032.8194 -2032.8194 18705.524 -18705.524
Loop time of 0.215172 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.03577 Mbytes
Step Temp PotEng pe Press press
1850 2493.3742 -2032.8194 -2032.8194 18705.524 -18705.524
1873 2493.3742 -2213.2857 -2213.2857 13736.047 -13736.047
Loop time of 0.0845568 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2032.81938242 -2213.27954357 -2213.28569783
Force two-norm initial, final = 70.2237 0.33614
Force max component initial, final = 6.57048 0.0352185
Final line search alpha, max atom move = 0.0625 0.00220116
Iterations, force evaluations = 23 43
Pair time (%) = 0.0809939 (95.7864)
Neigh time (%) = 0.00191617 (2.26613)
Comm time (%) = 0.000605345 (0.715903)
Outpt time (%) = 0 (0)
Other time (%) = 0.00104141 (1.23161)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.84503 Mbytes
Step Temp PotEng pe Press press
1850 0 -2213.2899 -2213.2899 -3385.937 3385.937
1860 1.6514744e-10 -2213.2899 -2213.2899 -3385.937 3385.937
1870 1.810795e-09 -2213.2899 -2213.2899 -3385.9369 3385.9369
1880 8.8430659e-09 -2213.2899 -2213.2899 -3385.9363 3385.9363
1890 4.7566178e-08 -2213.2899 -2213.2899 -3385.933 3385.933
1900 1.8763942e-07 -2213.29 -2213.29 -3385.9211 3385.9211
1910 9.0332884e-07 -2213.2904 -2213.2904 -3385.8613 3385.8613
1920 3.4421539e-06 -2213.2919 -2213.2919 -3385.6608 3385.6608
1930 1.6242261e-05 -2213.2984 -2213.2984 -3384.9454 3384.9454
1940 3.3232148e-05 -2213.312 -2213.312 -3385.3077 3385.3077
1950 3.9947048e-05 -2213.3304 -2213.3304 -3384.3366 3384.3366
1960 1.0057623e-06 -2213.3354 -2213.3354 -3383.2017 3383.2017
1970 3.84032e-07 -2213.3359 -2213.3359 -3383.6381 3383.6381
1980 1.3130622e-06 -2213.3366 -2213.3366 -3383.6664 3383.6664
1990 4.366878e-08 -2213.3371 -2213.3371 -3383.5033 3383.5033
2000 2.1392306e-07 -2213.3373 -2213.3373 -3383.3218 3383.3218
2010 3.8967907e-08 -2213.3373 -2213.3373 -3383.508 3383.508
2020 1.0224324e-07 -2213.3373 -2213.3373 -3383.417 3383.417
Loop time of 0.341685 on 1 procs for 170 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.2898737 -2213.33733952 -2213.33734785
Force two-norm initial, final = 0.437271 0.00828505
Force max component initial, final = 0.0416374 0.000614836
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 170 170
Pair time (%) = 0.249304 (72.9632)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00218916 (0.640696)
Outpt time (%) = 0.00189757 (0.555358)
Other time (%) = 0.088294 (25.8408)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.84503 Mbytes
Step Temp PotEng pe Press press
2020 0 -2213.3373 -2213.3373 -3383.417 3383.417
2021 4.807472e-16 -2213.3373 -2213.3373 -3383.417 3383.417
Loop time of 0.00389791 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33734785 -2213.33734785 -2213.33734785
Force two-norm initial, final = 0.00828505 0.00828505
Force max component initial, final = 0.000614836 0.000614836
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.252374 (6474.61)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00221395 (56.7986)
Outpt time (%) = 0.00189757 (48.6819)
Other time (%) = -0.252588 (-6480.09)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.84503 Mbytes
Step Temp PotEng pe Press press
1850 2286.6321 -2022.1911 -2022.1911 15370.231 -15370.231
1860 2270.7687 -2020.4887 -2020.4887 15461.761 -15461.761
1870 2350.5295 -2024.8607 -2024.8607 15926.463 -15926.463
1880 2410.9378 -2027.805 -2027.805 15633.797 -15633.797
1890 2440.0566 -2028.6207 -2028.6207 14640.487 -14640.487
1900 2408.1289 -2025.4135 -2025.4135 15422.223 -15422.223
Loop time of 0.214181 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.53168 Mbytes
Step Temp PotEng pe Press press
1900 2408.1289 -2025.4135 -2025.4135 15422.223 -15422.223
1921 2408.1289 -2213.2868 -2213.2868 13148.728 -13148.728
Loop time of 0.075212 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.41346067 -2213.27627177 -2213.28679873
Force two-norm initial, final = 70.9215 0.380043
Force max component initial, final = 6.85083 0.0378064
Final line search alpha, max atom move = 0.0625 0.0023629
Iterations, force evaluations = 21 36
Pair time (%) = 0.0717103 (95.3443)
Neigh time (%) = 0.00190997 (2.53945)
Comm time (%) = 0.000522852 (0.695171)
Outpt time (%) = 0 (0)
Other time (%) = 0.00106883 (1.42109)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.84503 Mbytes
Step Temp PotEng pe Press press
1900 2408.1289 -2025.4135 -2025.4135 15422.223 -15422.223
1910 2417.5931 -2024.9351 -2024.9351 14764.757 -14764.757
1920 2465.6038 -2027.0028 -2027.0028 14269.743 -14269.743
1930 2337.7412 -2017.5036 -2017.5036 15707.132 -15707.132
1940 2413.0799 -2021.4177 -2021.4177 15047.531 -15047.531
1950 2488.7165 -2025.2998 -2025.2998 14477.543 -14477.543
Loop time of 0.215678 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.53168 Mbytes
Step Temp PotEng pe Press press
1950 2488.7165 -2025.2998 -2025.2998 14477.543 -14477.543
1972 2488.7165 -2213.3074 -2213.3074 13712.13 -13712.13
Loop time of 0.086844 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.29976415 -2213.28679156 -2213.30742359
Force two-norm initial, final = 69.3861 0.415291
Force max component initial, final = 5.98027 0.0463028
Final line search alpha, max atom move = 0.0624888 0.00289341
Iterations, force evaluations = 22 44
Pair time (%) = 0.0830848 (95.6714)
Neigh time (%) = 0.00190592 (2.19465)
Comm time (%) = 0.000632048 (0.727797)
Outpt time (%) = 0 (0)
Other time (%) = 0.00122118 (1.40618)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.84503 Mbytes
Step Temp PotEng pe Press press
1950 2488.7165 -2025.2998 -2025.2998 14477.543 -14477.543
1960 2407.9372 -2018.9818 -2018.9818 16854.634 -16854.634
1970 2408.1564 -2018.0652 -2018.0652 19915.811 -19915.811
1980 2582.4595 -2028.6739 -2028.6739 17634.398 -17634.398
1990 2508.466 -2023.0805 -2023.0805 15503.902 -15503.902
2000 2467.7271 -2019.8903 -2019.8903 16052.546 -16052.546
Loop time of 0.215621 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.53168 Mbytes
Step Temp PotEng pe Press press
2000 2467.7271 -2019.8903 -2019.8903 16052.546 -16052.546
2023 2467.7271 -2213.2932 -2213.2932 13559.315 -13559.315
Loop time of 0.099508 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2019.8902712 -2213.28280962 -2213.29315571
Force two-norm initial, final = 72.1032 0.296747
Force max component initial, final = 7.43328 0.0246198
Final line search alpha, max atom move = 0.0625 0.00153874
Iterations, force evaluations = 23 51
Pair time (%) = 0.0955479 (96.0203)
Neigh time (%) = 0.00192595 (1.93547)
Comm time (%) = 0.000705242 (0.708729)
Outpt time (%) = 0 (0)
Other time (%) = 0.00132895 (1.33552)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.84503 Mbytes
Step Temp PotEng pe Press press
2000 2467.7271 -2019.8903 -2019.8903 16052.546 -16052.546
2010 2483.0184 -2020.5024 -2020.5024 17348.724 -17348.724
2020 2531.0778 -2023.3856 -2023.3856 17561.842 -17561.842
2030 2544.0955 -2024.1485 -2024.1485 16636.978 -16636.978
2040 2362.6485 -2012.2225 -2012.2225 17158.256 -17158.256
2050 2448.7392 -2017.9633 -2017.9633 17586.25 -17586.25
Loop time of 0.216803 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.53168 Mbytes
Step Temp PotEng pe Press press
2050 2448.7392 -2017.9633 -2017.9633 17586.25 -17586.25
2072 2448.7392 -2213.2819 -2213.2819 13438.611 -13438.611
Loop time of 0.0836699 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2017.96328699 -2213.25989865 -2213.28193621
Force two-norm initial, final = 71.7155 0.689328
Force max component initial, final = 6.22427 0.0833432
Final line search alpha, max atom move = 0.0894393 0.00745416
Iterations, force evaluations = 22 42
Pair time (%) = 0.079916 (95.5134)
Neigh time (%) = 0.00192404 (2.29956)
Comm time (%) = 0.000613451 (0.73318)
Outpt time (%) = 0 (0)
Other time (%) = 0.00121641 (1.45382)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.34094 Mbytes
Step Temp PotEng pe Press press
2050 0 -2213.2899 -2213.2899 -3385.937 3385.937
2060 1.6514745e-10 -2213.2899 -2213.2899 -3385.937 3385.937
2070 1.8107954e-09 -2213.2899 -2213.2899 -3385.9369 3385.9369
2080 8.8430809e-09 -2213.2899 -2213.2899 -3385.9363 3385.9363
2090 4.7566553e-08 -2213.2899 -2213.2899 -3385.933 3385.933
2100 1.8764733e-07 -2213.29 -2213.29 -3385.9211 3385.9211
2110 9.035146e-07 -2213.2904 -2213.2904 -3385.8613 3385.8613
2120 3.4486254e-06 -2213.2919 -2213.2919 -3385.6607 3385.6607
2130 1.6853139e-05 -2213.2984 -2213.2984 -3384.943 3384.943
2140 3.3503934e-05 -2213.3123 -2213.3123 -3385.3248 3385.3248
2150 3.7851313e-05 -2213.3302 -2213.3302 -3384.3261 3384.3261
2160 7.3650089e-07 -2213.3352 -2213.3352 -3383.0834 3383.0834
2170 4.2785461e-07 -2213.3359 -2213.3359 -3383.7292 3383.7292
2180 4.3780825e-08 -2213.3362 -2213.3362 -3383.4019 3383.4019
2190 5.7447725e-07 -2213.3365 -2213.3365 -3383.7478 3383.7478
2200 1.1762361e-06 -2213.3371 -2213.3371 -3383.4865 3383.4865
2210 5.5886645e-08 -2213.3373 -2213.3373 -3383.4034 3383.4034
2220 2.139849e-08 -2213.3373 -2213.3373 -3383.4727 3383.4727
2227 6.7830416e-08 -2213.3373 -2213.3373 -3383.4138 3383.4138
Loop time of 0.360722 on 1 procs for 177 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.2898737 -2213.33733439 -2213.33734058
Force two-norm initial, final = 0.437271 0.00937128
Force max component initial, final = 0.0416374 0.000767416
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 177 177
Pair time (%) = 0.259864 (72.0399)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00227451 (0.630545)
Outpt time (%) = 0.00205564 (0.569869)
Other time (%) = 0.0965281 (26.7597)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.34094 Mbytes
Step Temp PotEng pe Press press
2227 0 -2213.3373 -2213.3373 -3383.4138 3383.4138
2228 6.1506944e-16 -2213.3373 -2213.3373 -3383.4138 3383.4138
Loop time of 0.00395703 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33734058 -2213.33734058 -2213.33734058
Force two-norm initial, final = 0.00937128 0.00937128
Force max component initial, final = 0.000767416 0.000767416
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.262908 (6644.06)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00229955 (58.1129)
Outpt time (%) = 0.00205564 (51.9491)
Other time (%) = -0.263306 (-6654.12)
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: 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 = 5.34094 Mbytes
Step Temp PotEng pe Press press
2050 2467.7271 -2019.8903 -2019.8903 16052.546 -16052.546
2060 2513.7176 -2023.023 -2023.023 15549.54 -15549.54
2070 2590.5506 -2028.3913 -2028.3913 17738.176 -17738.176
2080 2418.1741 -2017.5269 -2017.5269 20057.628 -20057.628
2090 2420.4171 -2018.2826 -2018.2826 16993.657 -16993.657
2100 2501.7554 -2024.3666 -2024.3666 14617.502 -14617.502
Loop time of 0.215362 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.02759 Mbytes
Step Temp PotEng pe Press press
2100 2501.7554 -2024.3666 -2024.3666 14617.502 -14617.502
2123 2501.7554 -2213.2799 -2213.2799 13790.261 -13790.261
Loop time of 0.0956471 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2024.36661406 -2213.27024908 -2213.27985738
Force two-norm initial, final = 69.5579 0.578231
Force max component initial, final = 5.99545 0.051033
Final line search alpha, max atom move = 0.0625 0.00318956
Iterations, force evaluations = 23 50
Pair time (%) = 0.0917282 (95.9028)
Neigh time (%) = 0.0019381 (2.02631)
Comm time (%) = 0.000691414 (0.72288)
Outpt time (%) = 0 (0)
Other time (%) = 0.00128937 (1.34805)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.34094 Mbytes
Step Temp PotEng pe Press press
2100 2501.7554 -2024.3666 -2024.3666 14617.502 -14617.502
2110 2425.0494 -2020.2354 -2020.2354 15165.619 -15165.619
2120 2347.7674 -2016.147 -2016.147 15790.95 -15790.95
2130 2473.8961 -2025.6393 -2025.6393 14288.891 -14288.891
2140 2420.7066 -2023.5224 -2023.5224 14731.117 -14731.117
2150 2407.9984 -2024.2796 -2024.2796 15340.996 -15340.996
Loop time of 0.215991 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.02759 Mbytes
Step Temp PotEng pe Press press
2150 2407.9984 -2024.2796 -2024.2796 15340.996 -15340.996
2171 2407.9984 -2213.2883 -2213.2883 13151.927 -13151.927
Loop time of 0.073977 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2024.27963711 -2213.26702275 -2213.28828253
Force two-norm initial, final = 70.9817 0.374168
Force max component initial, final = 6.84558 0.0326368
Final line search alpha, max atom move = 0.0600734 0.0019606
Iterations, force evaluations = 21 35
Pair time (%) = 0.070498 (95.2972)
Neigh time (%) = 0.00192499 (2.60215)
Comm time (%) = 0.000510454 (0.690017)
Outpt time (%) = 0 (0)
Other time (%) = 0.00104356 (1.41065)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.34094 Mbytes
Step Temp PotEng pe Press press
2150 2407.9984 -2024.2796 -2024.2796 15340.996 -15340.996
2160 2434.9781 -2027.8644 -2027.8644 14512.448 -14512.448
2170 2399.7024 -2027.5185 -2027.5185 15425.932 -15425.932
2180 2335.592 -2025.2829 -2025.2829 15687.33 -15687.33
2190 2252.0894 -2021.5926 -2021.5926 15155.682 -15155.682
2200 2262.3784 -2023.7486 -2023.7486 15094.929 -15094.929
Loop time of 0.214238 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.02759 Mbytes
Step Temp PotEng pe Press press
2200 2262.3784 -2023.7486 -2023.7486 15094.929 -15094.929
2223 2262.3784 -2213.2917 -2213.2917 12162.199 -12162.199
Loop time of 0.0915868 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2023.74855856 -2213.28080353 -2213.29166462
Force two-norm initial, final = 72.0617 0.365129
Force max component initial, final = 6.42505 0.0756744
Final line search alpha, max atom move = 0.0572181 0.00432995
Iterations, force evaluations = 23 47
Pair time (%) = 0.086628 (94.5856)
Neigh time (%) = 0.00288892 (3.15429)
Comm time (%) = 0.000729084 (0.796058)
Outpt time (%) = 0 (0)
Other time (%) = 0.00134087 (1.46404)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.34094 Mbytes
Step Temp PotEng pe Press press
2200 2262.3784 -2023.7486 -2023.7486 15094.929 -15094.929
2210 2471.6793 -2038.8416 -2038.8416 13618.169 -13618.169
2220 2462.6351 -2039.4697 -2039.4697 14551.187 -14551.187
2230 2317.4128 -2030.9418 -2030.9418 17048.896 -17048.896
2240 2320.8577 -2031.9339 -2031.9339 17924.694 -17924.694
2250 2421.3123 -2039.1317 -2039.1317 17964.215 -17964.215
Loop time of 0.213355 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.02759 Mbytes
Step Temp PotEng pe Press press
2250 2421.3123 -2039.1317 -2039.1317 17964.215 -17964.215
2273 2421.3123 -2213.2572 -2213.2572 13254.153 -13254.153
Loop time of 0.0956419 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2039.13174945 -2213.23605626 -2213.25716336
Force two-norm initial, final = 69.1741 0.748959
Force max component initial, final = 6.45914 0.0606848
Final line search alpha, max atom move = 0.117343 0.00712093
Iterations, force evaluations = 23 50
Pair time (%) = 0.0917192 (95.8986)
Neigh time (%) = 0.00193 (2.01794)
Comm time (%) = 0.000707388 (0.739622)
Outpt time (%) = 0 (0)
Other time (%) = 0.00128531 (1.34388)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.83685 Mbytes
Step Temp PotEng pe Press press
2250 0 -2213.2899 -2213.2899 -3385.937 3385.937
2260 1.6514739e-10 -2213.2899 -2213.2899 -3385.937 3385.937
2270 1.8107868e-09 -2213.2899 -2213.2899 -3385.9369 3385.9369
2280 8.8427746e-09 -2213.2899 -2213.2899 -3385.9363 3385.9363
2290 4.7558957e-08 -2213.2899 -2213.2899 -3385.933 3385.933
2300 1.8749411e-07 -2213.29 -2213.29 -3385.9212 3385.9212
2310 9.0051754e-07 -2213.2904 -2213.2904 -3385.8614 3385.8614
2320 3.3885449e-06 -2213.2919 -2213.2919 -3385.6619 3385.6619
2330 1.5445736e-05 -2213.2982 -2213.2982 -3384.9544 3384.9544
2340 4.0502928e-05 -2213.3125 -2213.3125 -3385.3593 3385.3593
2350 3.8868318e-05 -2213.3305 -2213.3305 -3384.4244 3384.4244
2360 1.0807153e-06 -2213.3353 -2213.3353 -3383.1417 3383.1417
2370 4.1861126e-07 -2213.3358 -2213.3358 -3383.6133 3383.6133
2380 1.5104317e-06 -2213.3366 -2213.3366 -3383.6956 3383.6956
2390 5.179944e-08 -2213.3371 -2213.3371 -3383.515 3383.515
2400 2.321406e-07 -2213.3373 -2213.3373 -3383.2925 3383.2925
2410 3.8792918e-08 -2213.3373 -2213.3373 -3383.5183 3383.5183
2420 9.4028486e-08 -2213.3374 -2213.3374 -3383.3984 3383.3984
Loop time of 0.350103 on 1 procs for 170 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.2898737 -2213.33734251 -2213.33735091
Force two-norm initial, final = 0.437271 0.00827041
Force max component initial, final = 0.0416374 0.000668958
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 170 170
Pair time (%) = 0.249956 (71.3951)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00219679 (0.627469)
Outpt time (%) = 0.00190806 (0.545001)
Other time (%) = 0.0960417 (27.4324)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.83685 Mbytes
Step Temp PotEng pe Press press
2420 0 -2213.3374 -2213.3374 -3383.3984 3383.3984
2421 4.7904985e-16 -2213.3374 -2213.3374 -3383.3984 3383.3984
Loop time of 0.00419998 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33735091 -2213.33735091 -2213.33735091
Force two-norm initial, final = 0.00827041 0.00827041
Force max component initial, final = 0.000668958 0.000668958
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.253003 (6023.92)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00222158 (52.8951)
Outpt time (%) = 0.00190806 (45.4303)
Other time (%) = -0.252933 (-6022.24)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.83685 Mbytes
Step Temp PotEng pe Press press
2250 2262.3784 -2023.7486 -2023.7486 15094.929 -15094.929
2260 2228.8767 -2021.8781 -2021.8781 14947.646 -14947.646
2270 2299.6764 -2026.6418 -2026.6418 15232.979 -15232.979
2280 2350.547 -2029.9561 -2029.9561 14837.757 -14837.757
2290 2371.7972 -2031.26 -2031.26 13827.385 -13827.385
2300 2340.7779 -2029.0871 -2029.0871 14588.565 -14588.565
Loop time of 0.213938 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.5235 Mbytes
Step Temp PotEng pe Press press
2300 2340.7779 -2029.0871 -2029.0871 14588.565 -14588.565
2322 2340.7779 -2213.2915 -2213.2915 12696.132 -12696.132
Loop time of 0.0840139 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2029.08713515 -2213.27357845 -2213.29152666
Force two-norm initial, final = 70.0608 0.813473
Force max component initial, final = 6.75232 0.140109
Final line search alpha, max atom move = 0.125 0.0175137
Iterations, force evaluations = 22 42
Pair time (%) = 0.0803223 (95.6059)
Neigh time (%) = 0.00189805 (2.25921)
Comm time (%) = 0.000599623 (0.713718)
Outpt time (%) = 0 (0)
Other time (%) = 0.001194 (1.42119)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.83685 Mbytes
Step Temp PotEng pe Press press
2300 2340.7779 -2029.0871 -2029.0871 14588.565 -14588.565
2310 2351.1074 -2029.5919 -2029.5919 14019.412 -14019.412
2320 2397.5442 -2032.4514 -2032.4514 13743.805 -13743.805
2330 2279.539 -2024.4271 -2024.4271 15347.71 -15347.71
2340 2357.1561 -2029.2415 -2029.2415 14883.37 -14883.37
2350 2425.5427 -2033.3736 -2033.3736 14177.057 -14177.057
Loop time of 0.214586 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.5235 Mbytes
Step Temp PotEng pe Press press
2350 2425.5427 -2033.3736 -2033.3736 14177.057 -14177.057
2371 2425.5427 -2213.2892 -2213.2892 13273.248 -13273.248
Loop time of 0.0829148 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2033.37358604 -2213.27018606 -2213.28919255
Force two-norm initial, final = 68.5352 0.457517
Force max component initial, final = 6.12881 0.0488175
Final line search alpha, max atom move = 0.0578696 0.00282505
Iterations, force evaluations = 21 42
Pair time (%) = 0.0791821 (95.4982)
Neigh time (%) = 0.00193715 (2.33631)
Comm time (%) = 0.00061512 (0.74187)
Outpt time (%) = 0 (0)
Other time (%) = 0.00118041 (1.42364)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.83685 Mbytes
Step Temp PotEng pe Press press
2350 2425.5427 -2033.3736 -2033.3736 14177.057 -14177.057
2360 2347.643 -2027.8913 -2027.8913 16409.17 -16409.17
2370 2352.0248 -2027.7949 -2027.7949 19025.546 -19025.546
2380 2511.9058 -2037.9356 -2037.9356 16776.904 -16776.904
2390 2439.2151 -2032.8167 -2032.8167 15185.361 -15185.361
2400 2394.9641 -2029.6638 -2029.6638 15455.004 -15455.004
Loop time of 0.213916 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.5235 Mbytes
Step Temp PotEng pe Press press
2400 2394.9641 -2029.6638 -2029.6638 15455.004 -15455.004
2421 2394.9641 -2213.2951 -2213.2951 13059.328 -13059.328
Loop time of 0.0876491 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2029.66378181 -2213.27919539 -2213.29514893
Force two-norm initial, final = 70.8668 0.364617
Force max component initial, final = 7.18103 0.0347445
Final line search alpha, max atom move = 0.0527586 0.00183307
Iterations, force evaluations = 21 44
Pair time (%) = 0.0839262 (95.7525)
Neigh time (%) = 0.00192118 (2.1919)
Comm time (%) = 0.000622749 (0.710503)
Outpt time (%) = 0 (0)
Other time (%) = 0.00117898 (1.34511)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.83685 Mbytes
Step Temp PotEng pe Press press
2400 2394.9641 -2029.6638 -2029.6638 15455.004 -15455.004
2410 2400.3057 -2029.7809 -2029.7809 16872.017 -16872.017
2420 2443.4629 -2032.393 -2032.393 16677.123 -16677.123
2430 2421.1398 -2030.7338 -2030.7338 15843.492 -15843.492
2440 2281.2448 -2021.3145 -2021.3145 16295.602 -16295.602
2450 2382.7685 -2027.7191 -2027.7191 16474.278 -16474.278
Loop time of 0.21567 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.5235 Mbytes
Step Temp PotEng pe Press press
2450 2382.7685 -2027.7191 -2027.7191 16474.278 -16474.278
2474 2382.7685 -2213.3278 -2213.3278 12980.592 -12980.592
Loop time of 0.104195 on 1 procs for 24 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.71906284 -2213.31585436 -2213.327815
Force two-norm initial, final = 70.1037 0.222772
Force max component initial, final = 5.81878 0.0222752
Final line search alpha, max atom move = 0.0609902 0.00135857
Iterations, force evaluations = 24 56
Pair time (%) = 0.100098 (96.0677)
Neigh time (%) = 0.00190902 (1.83216)
Comm time (%) = 0.000796318 (0.764258)
Outpt time (%) = 0 (0)
Other time (%) = 0.00139189 (1.33585)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.33276 Mbytes
Step Temp PotEng pe Press press
2450 0 -2213.2899 -2213.2899 -3385.937 3385.937
2460 1.6514745e-10 -2213.2899 -2213.2899 -3385.937 3385.937
2470 1.8107958e-09 -2213.2899 -2213.2899 -3385.9369 3385.9369
2480 8.8430957e-09 -2213.2899 -2213.2899 -3385.9363 3385.9363
2490 4.7566919e-08 -2213.2899 -2213.2899 -3385.933 3385.933
2500 1.8765452e-07 -2213.29 -2213.29 -3385.9211 3385.9211
2510 9.0363815e-07 -2213.2904 -2213.2904 -3385.8613 3385.8613
2520 3.4496248e-06 -2213.2919 -2213.2919 -3385.6606 3385.6606
2530 1.6637679e-05 -2213.2984 -2213.2984 -3384.9434 3384.9434
2540 3.4499782e-05 -2213.3122 -2213.3122 -3385.3241 3385.3241
2550 3.780716e-05 -2213.3303 -2213.3303 -3384.3312 3384.3312
2560 7.881317e-07 -2213.3351 -2213.3351 -3383.0223 3383.0223
2570 4.553405e-07 -2213.3358 -2213.3358 -3383.7501 3383.7501
2580 4.6464939e-08 -2213.3361 -2213.3361 -3383.3812 3383.3812
2590 5.9301826e-07 -2213.3364 -2213.3364 -3383.7727 3383.7727
2600 1.251791e-06 -2213.3371 -2213.3371 -3383.4815 3383.4815
2610 5.9861615e-08 -2213.3373 -2213.3373 -3383.3925 3383.3925
2620 2.268224e-08 -2213.3373 -2213.3373 -3383.476 3383.476
2627 6.8178137e-08 -2213.3373 -2213.3373 -3383.4147 3383.4147
Loop time of 0.369669 on 1 procs for 177 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.2898737 -2213.33733377 -2213.33734006
Force two-norm initial, final = 0.437271 0.00946336
Force max component initial, final = 0.0416374 0.00078524
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 177 177
Pair time (%) = 0.259966 (70.324)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00230384 (0.623217)
Outpt time (%) = 0.0020206 (0.546596)
Other time (%) = 0.105378 (28.5062)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.33276 Mbytes
Step Temp PotEng pe Press press
2627 0 -2213.3373 -2213.3373 -3383.4147 3383.4147
2628 6.2721556e-16 -2213.3373 -2213.3373 -3383.4147 3383.4147
Loop time of 0.00399518 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33734006 -2213.33734006 -2213.33734006
Force two-norm initial, final = 0.00946336 0.00946336
Force max component initial, final = 0.00078524 0.00078524
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.263034 (6583.79)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00232887 (58.2921)
Outpt time (%) = 0.0020206 (50.5759)
Other time (%) = -0.263389 (-6592.66)
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 = 0
Dangerous builds = 0
Memory usage per processor = 6.33276 Mbytes
Step Temp PotEng pe Press press
1850 2493.3742 -2032.8194 -2032.8194 18705.524 -18705.524
Memory usage per processor = 4.34912 Mbytes
Step Temp PotEng pe Press press
1850 2493.3742 -2032.8194 -2032.8194 18705.524 -18705.524
1860 2501.4359 -2033.0234 -2033.0234 18546.174 -18546.174
1870 2466.4532 -2030.5145 -2030.5145 17655.794 -17655.794
1880 2428.2949 -2027.8779 -2027.8779 17848.81 -17848.81
1890 2414.5403 -2026.8905 -2026.8905 16478.341 -16478.341
1900 2382.8059 -2024.7194 -2024.7194 16407.071 -16407.071
Loop time of 0.215042 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.03577 Mbytes
Step Temp PotEng pe Press press
1900 2382.8059 -2024.7194 -2024.7194 16407.071 -16407.071
1921 2382.8059 -2213.2909 -2213.2909 12986.098 -12986.098
Loop time of 0.076822 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2024.71942671 -2213.26942076 -2213.29085041
Force two-norm initial, final = 72.7213 0.634624
Force max component initial, final = 7.21326 0.0491995
Final line search alpha, max atom move = 0.0841344 0.00413937
Iterations, force evaluations = 21 38
Pair time (%) = 0.0734046 (95.5514)
Neigh time (%) = 0.00193691 (2.5213)
Comm time (%) = 0.000545502 (0.710085)
Outpt time (%) = 0 (0)
Other time (%) = 0.000935078 (1.2172)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.34912 Mbytes
Step Temp PotEng pe Press press
1900 2382.8059 -2024.7194 -2024.7194 16407.071 -16407.071
1910 2358.7907 -2023.0305 -2023.0305 16699.339 -16699.339
1920 2382.6491 -2024.4256 -2024.4256 17113.321 -17113.321
1930 2494.554 -2031.6047 -2031.6047 16284.273 -16284.273
1940 2423.2758 -2026.7366 -2026.7366 16645.58 -16645.58
1950 2446.6188 -2028.1782 -2028.1782 16655.362 -16655.362
Loop time of 0.216792 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.03577 Mbytes
Step Temp PotEng pe Press press
1950 2446.6188 -2028.1782 -2028.1782 16655.362 -16655.362
1974 2446.6188 -2213.3077 -2213.3077 13417.284 -13417.284
Loop time of 0.0987 on 1 procs for 24 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2028.17821391 -2213.29674559 -2213.30773728
Force two-norm initial, final = 70.741 0.333397
Force max component initial, final = 6.24104 0.0311417
Final line search alpha, max atom move = 0.0625 0.00194635
Iterations, force evaluations = 24 53
Pair time (%) = 0.0938704 (95.1067)
Neigh time (%) = 0.00286436 (2.90209)
Comm time (%) = 0.00077033 (0.780476)
Outpt time (%) = 0 (0)
Other time (%) = 0.00119495 (1.21069)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.84503 Mbytes
Step Temp PotEng pe Press press
1950 0 -2213.2857 -2213.2857 -3388.6146 3388.6146
1960 9.7591048e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146
1970 1.0700445e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147
1980 5.2252484e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147
1990 2.8096968e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151
2000 1.1068774e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165
2010 5.2969713e-07 -2213.286 -2213.286 -3388.6225 3388.6225
2020 1.9775385e-06 -2213.2869 -2213.2869 -3388.6295 3388.6295
2030 9.1646247e-06 -2213.2905 -2213.2905 -3388.4293 3388.4293
2040 2.4750488e-05 -2213.3005 -2213.3005 -3387.1685 3387.1685
2050 5.3664445e-05 -2213.3266 -2213.3266 -3384.5093 3384.5093
2060 9.0964555e-07 -2213.3368 -2213.3368 -3383.537 3383.537
2070 1.1932077e-07 -2213.3371 -2213.3371 -3383.4814 3383.4814
2080 3.3482645e-07 -2213.3372 -2213.3372 -3383.4138 3383.4138
2090 2.1008108e-08 -2213.3373 -2213.3373 -3383.402 3383.402
2100 4.7030984e-08 -2213.3373 -2213.3373 -3383.4303 3383.4303
2110 1.0890321e-08 -2213.3374 -2213.3374 -3383.3922 3383.3922
2120 3.0102151e-08 -2213.3374 -2213.3374 -3383.3948 3383.3948
2125 1.1970644e-09 -2213.3374 -2213.3374 -3383.3885 3383.3885
Loop time of 0.370285 on 1 procs for 175 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.28569783 -2213.33737535 -2213.3373756
Force two-norm initial, final = 0.33614 0.00454033
Force max component initial, final = 0.0352185 0.000408026
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 175 175
Pair time (%) = 0.257048 (69.4191)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0022552 (0.609045)
Outpt time (%) = 0.00205708 (0.555538)
Other time (%) = 0.108924 (29.4164)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.84503 Mbytes
Step Temp PotEng pe Press press
2125 0 -2213.3374 -2213.3374 -3383.3885 3383.3885
2126 1.4437808e-16 -2213.3374 -2213.3374 -3383.3885 3383.3885
Loop time of 0.00402188 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3373756 -2213.3373756 -2213.3373756
Force two-norm initial, final = 0.00454033 0.00454033
Force max component initial, final = 0.000408026 0.000408026
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.260102 (6467.16)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00229216 (56.9921)
Outpt time (%) = 0.00205708 (51.1471)
Other time (%) = -0.260429 (-6475.3)
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 = 0
Dangerous builds = 0
Memory usage per processor = 4.84503 Mbytes
Step Temp PotEng pe Press press
1950 2382.8059 -2024.7194 -2024.7194 16407.071 -16407.071
1960 2417.0626 -2026.8607 -2026.8607 16500.922 -16500.922
1970 2432.2276 -2027.7306 -2027.7306 17899.102 -17899.102
1980 2471.9489 -2030.2506 -2030.2506 17725.564 -17725.564
1990 2508.4945 -2032.6455 -2032.6455 18629.984 -18629.984
2000 2501.0001 -2032.2953 -2032.2953 18793.222 -18793.222
Loop time of 0.214802 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.53168 Mbytes
Step Temp PotEng pe Press press
2000 2501.0001 -2032.2953 -2032.2953 18793.222 -18793.222
2023 2501.0001 -2213.2345 -2213.2345 13782.867 -13782.867
Loop time of 0.0948 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2032.29525827 -2213.21496163 -2213.2345375
Force two-norm initial, final = 70.3198 0.426903
Force max component initial, final = 6.57974 0.0424996
Final line search alpha, max atom move = 0.0625 0.00265622
Iterations, force evaluations = 23 49
Pair time (%) = 0.0908794 (95.8644)
Neigh time (%) = 0.00192809 (2.03385)
Comm time (%) = 0.000675201 (0.712238)
Outpt time (%) = 0 (0)
Other time (%) = 0.00131726 (1.38952)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.84503 Mbytes
Step Temp PotEng pe Press press
2000 2501.0001 -2032.2953 -2032.2953 18793.222 -18793.222
2010 2396.784 -2025.7074 -2025.7074 18654.603 -18654.603
2020 2384.2181 -2025.2207 -2025.2207 17786.46 -17786.46
2030 2524.9259 -2034.9141 -2034.9141 15140.187 -15140.187
2040 2526.4583 -2035.6677 -2035.6677 14050.609 -14050.609
2050 2293.4626 -2021.1078 -2021.1078 15416.842 -15416.842
Loop time of 0.215618 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.53168 Mbytes
Step Temp PotEng pe Press press
2050 2293.4626 -2021.1078 -2021.1078 15416.842 -15416.842
2074 2293.4626 -2213.279 -2213.279 12367.745 -12367.745
Loop time of 0.0933299 on 1 procs for 24 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2021.10781655 -2213.26618526 -2213.2789707
Force two-norm initial, final = 72.5187 0.56781
Force max component initial, final = 6.46166 0.0624999
Final line search alpha, max atom move = 0.125 0.00781249
Iterations, force evaluations = 24 48
Pair time (%) = 0.0884256 (94.7452)
Neigh time (%) = 0.002877 (3.08261)
Comm time (%) = 0.000699043 (0.749002)
Outpt time (%) = 0 (0)
Other time (%) = 0.00132823 (1.42316)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.34094 Mbytes
Step Temp PotEng pe Press press
2050 0 -2213.2857 -2213.2857 -3388.6146 3388.6146
2060 9.7591063e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146
2070 1.0700467e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147
2080 5.225329e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147
2090 2.8098966e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151
2100 1.1072797e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165
2110 5.3047619e-07 -2213.286 -2213.286 -3388.6225 3388.6225
2120 1.9925922e-06 -2213.2869 -2213.2869 -3388.6295 3388.6295
2130 9.4007182e-06 -2213.2905 -2213.2905 -3388.4253 3388.4253
2140 2.3608321e-05 -2213.3004 -2213.3004 -3387.1814 3387.1814
2150 5.1960532e-05 -2213.326 -2213.326 -3384.574 3384.574
2160 8.8209207e-07 -2213.3365 -2213.3365 -3383.6208 3383.6208
2170 2.0792112e-07 -2213.3366 -2213.3366 -3383.5166 3383.5166
2180 4.6544819e-07 -2213.3369 -2213.3369 -3383.4631 3383.4631
2190 3.4944142e-08 -2213.3372 -2213.3372 -3383.4529 3383.4529
2200 1.3267661e-08 -2213.3372 -2213.3372 -3383.3972 3383.3972
2210 1.0173823e-07 -2213.3372 -2213.3372 -3383.4134 3383.4134
2220 3.0860471e-09 -2213.3373 -2213.3373 -3383.421 3383.421
2230 4.3095548e-08 -2213.3373 -2213.3373 -3383.4071 3383.4071
2236 5.0490356e-09 -2213.3373 -2213.3373 -3383.3984 3383.3984
Loop time of 0.399352 on 1 procs for 186 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.28569783 -2213.33733738 -2213.33733817
Force two-norm initial, final = 0.33614 0.00771865
Force max component initial, final = 0.0352185 0.000466558
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 186 186
Pair time (%) = 0.273582 (68.5064)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00233483 (0.584655)
Outpt time (%) = 0.00224972 (0.563342)
Other time (%) = 0.121186 (30.3456)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.34094 Mbytes
Step Temp PotEng pe Press press
2236 0 -2213.3373 -2213.3373 -3383.3984 3383.3984
2237 4.1726221e-16 -2213.3373 -2213.3373 -3383.3984 3383.3984
Loop time of 0.00408697 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33733817 -2213.33733817 -2213.33733817
Force two-norm initial, final = 0.00771865 0.00771865
Force max component initial, final = 0.000466558 0.000466558
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.276638 (6768.77)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00236058 (57.7587)
Outpt time (%) = 0.00224972 (55.0461)
Other time (%) = -0.277161 (-6781.58)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.34094 Mbytes
Step Temp PotEng pe Press press
2050 2501.0001 -2032.2953 -2032.2953 18793.222 -18793.222
2060 2493.7953 -2032.8105 -2032.8105 18502.366 -18502.366
2070 2449.4684 -2031.0813 -2031.0813 17452.788 -17452.788
2080 2402.2049 -2029.2681 -2029.2681 17519.373 -17519.373
2090 2378.2418 -2029.0335 -2029.0335 16064.361 -16064.361
2100 2339.2013 -2027.7651 -2027.7651 15917.961 -15917.961
Loop time of 0.214831 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.02759 Mbytes
Step Temp PotEng pe Press press
2100 2339.2013 -2027.7651 -2027.7651 15917.961 -15917.961
2121 2339.2013 -2213.2806 -2213.2806 12678.977 -12678.977
Loop time of 0.081605 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.76507757 -2213.26713444 -2213.28063829
Force two-norm initial, final = 72.1305 0.602911
Force max component initial, final = 7.12205 0.0556615
Final line search alpha, max atom move = 0.0413614 0.00230224
Iterations, force evaluations = 21 41
Pair time (%) = 0.0779188 (95.4829)
Neigh time (%) = 0.00193715 (2.37382)
Comm time (%) = 0.000579834 (0.710538)
Outpt time (%) = 0 (0)
Other time (%) = 0.0011692 (1.43276)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.34094 Mbytes
Step Temp PotEng pe Press press
2100 2339.2013 -2027.7651 -2027.7651 15917.961 -15917.961
2110 2309.929 -2027.0479 -2027.0479 16121.057 -16121.057
2120 2327.3796 -2029.2652 -2029.2652 16570.154 -16570.154
2130 2430.8009 -2037.104 -2037.104 15728.472 -15728.472
2140 2359.1407 -2033.3584 -2033.3584 16137.95 -16137.95
2150 2373.9704 -2035.2696 -2035.2696 16158.603 -16158.603
Loop time of 0.215992 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.02759 Mbytes
Step Temp PotEng pe Press press
2150 2373.9704 -2035.2696 -2035.2696 16158.603 -16158.603
2171 2373.9704 -2213.2611 -2213.2611 12906.321 -12906.321
Loop time of 0.082387 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2035.26964524 -2213.24250499 -2213.26108707
Force two-norm initial, final = 69.6603 0.745372
Force max component initial, final = 6.06402 0.0730043
Final line search alpha, max atom move = 0.125 0.00912554
Iterations, force evaluations = 21 42
Pair time (%) = 0.0776942 (94.304)
Neigh time (%) = 0.0028708 (3.48453)
Comm time (%) = 0.000659227 (0.80016)
Outpt time (%) = 0 (0)
Other time (%) = 0.00116277 (1.41135)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.83685 Mbytes
Step Temp PotEng pe Press press
2150 0 -2213.2857 -2213.2857 -3388.6146 3388.6146
2160 9.7591078e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146
2170 1.0700491e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147
2180 5.2254149e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147
2190 2.8101098e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151
2200 1.1077097e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165
2210 5.3131734e-07 -2213.286 -2213.286 -3388.6225 3388.6225
2220 2.0096411e-06 -2213.2869 -2213.2869 -3388.6295 3388.6295
2230 9.7971451e-06 -2213.2906 -2213.2906 -3388.4197 3388.4197
2240 2.3309278e-05 -2213.3005 -2213.3005 -3387.1724 3387.1724
2250 4.9164728e-05 -2213.3256 -2213.3256 -3384.6229 3384.6229
2260 1.4707804e-06 -2213.3365 -2213.3365 -3383.6067 3383.6067
2270 1.8020944e-07 -2213.3369 -2213.3369 -3383.4982 3383.4982
2280 3.9309068e-07 -2213.3371 -2213.3371 -3383.4114 3383.4114
2290 4.8076713e-08 -2213.3373 -2213.3373 -3383.4184 3383.4184
2300 1.1771865e-08 -2213.3373 -2213.3373 -3383.3968 3383.3968
2310 6.7084676e-08 -2213.3373 -2213.3373 -3383.3967 3383.3967
2320 3.6714124e-09 -2213.3374 -2213.3374 -3383.4123 3383.4123
2330 1.5694724e-09 -2213.3374 -2213.3374 -3383.3976 3383.3976
2333 3.475853e-09 -2213.3374 -2213.3374 -3383.4019 3383.4019
Loop time of 0.397534 on 1 procs for 183 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.28569783 -2213.33735699 -2213.33735734
Force two-norm initial, final = 0.33614 0.00636252
Force max component initial, final = 0.0352185 0.000826625
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 183 183
Pair time (%) = 0.268871 (67.6347)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00232673 (0.58529)
Outpt time (%) = 0.00227332 (0.571856)
Other time (%) = 0.124063 (31.2082)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.83685 Mbytes
Step Temp PotEng pe Press press
2333 0 -2213.3374 -2213.3374 -3383.4019 3383.4019
2334 2.8352047e-16 -2213.3374 -2213.3374 -3383.4019 3383.4019
Loop time of 0.00408602 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33735734 -2213.33735734 -2213.33735734
Force two-norm initial, final = 0.00636252 0.00636252
Force max component initial, final = 0.000826625 0.000826625
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.271918 (6654.84)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00235176 (57.5563)
Outpt time (%) = 0.00227332 (55.6366)
Other time (%) = -0.272457 (-6668.03)
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: 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 = 5.83685 Mbytes
Step Temp PotEng pe Press press
2150 2339.2013 -2027.7651 -2027.7651 15917.961 -15917.961
2160 2351.0113 -2029.3655 -2029.3655 15819.391 -15819.391
2170 2362.4527 -2030.8553 -2030.8553 16998.993 -16998.993
2180 2396.6316 -2033.7905 -2033.7905 16772.06 -16772.06
2190 2427.7882 -2036.5176 -2036.5176 17726.256 -17726.256
2200 2429.5055 -2037.3357 -2037.3357 17991.118 -17991.118
Loop time of 0.213038 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.5235 Mbytes
Step Temp PotEng pe Press press
2200 2429.5055 -2037.3357 -2037.3357 17991.118 -17991.118
2224 2429.5055 -2213.3231 -2213.3231 13302.016 -13302.016
Loop time of 0.099807 on 1 procs for 24 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2037.33571368 -2213.30796555 -2213.32310246
Force two-norm initial, final = 69.414 0.339278
Force max component initial, final = 6.49344 0.0317954
Final line search alpha, max atom move = 0.0625 0.00198721
Iterations, force evaluations = 24 53
Pair time (%) = 0.0957775 (95.9627)
Neigh time (%) = 0.00193119 (1.93492)
Comm time (%) = 0.000727177 (0.728583)
Outpt time (%) = 0 (0)
Other time (%) = 0.00137115 (1.3738)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.83685 Mbytes
Step Temp PotEng pe Press press
2200 2429.5055 -2037.3357 -2037.3357 17991.118 -17991.118
2210 2339.2443 -2032.0794 -2032.0794 18003.512 -18003.512
2220 2327.1549 -2031.8891 -2031.8891 17291.429 -17291.429
2230 2467.4463 -2041.6984 -2041.6984 14868.576 -14868.576
2240 2466.7438 -2042.304 -2042.304 13801.24 -13801.24
2250 2239.3511 -2027.9552 -2027.9552 15041.957 -15041.957
Loop time of 0.213361 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.5235 Mbytes
Step Temp PotEng pe Press press
2250 2239.3511 -2027.9552 -2027.9552 15041.957 -15041.957
2273 2239.3511 -2213.3202 -2213.3202 11987.029 -11987.029
Loop time of 0.0881109 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.95517292 -2213.31031713 -2213.32015716
Force two-norm initial, final = 71.5879 0.294715
Force max component initial, final = 6.37104 0.0683943
Final line search alpha, max atom move = 0.0554122 0.00378988
Iterations, force evaluations = 23 45
Pair time (%) = 0.0832868 (94.5249)
Neigh time (%) = 0.00287986 (3.26845)
Comm time (%) = 0.00066781 (0.75792)
Outpt time (%) = 0 (0)
Other time (%) = 0.00127649 (1.44873)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.33276 Mbytes
Step Temp PotEng pe Press press
2250 0 -2213.2857 -2213.2857 -3388.6146 3388.6146
2260 9.7591056e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146
2270 1.0700457e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147
2280 5.2252916e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147
2290 2.8098041e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151
2300 1.1070944e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165
2310 5.3012734e-07 -2213.286 -2213.286 -3388.6225 3388.6225
2320 1.9867557e-06 -2213.2869 -2213.2869 -3388.6295 3388.6295
2330 9.4999949e-06 -2213.2905 -2213.2905 -3388.4251 3388.4251
2340 2.491644e-05 -2213.3007 -2213.3007 -3387.1469 3387.1469
2350 5.0778967e-05 -2213.3263 -2213.3263 -3384.5438 3384.5438
2360 1.0560128e-06 -2213.3367 -2213.3367 -3383.5788 3383.5788
2370 1.3637331e-07 -2213.337 -2213.337 -3383.4919 3383.4919
2380 3.892617e-07 -2213.3372 -2213.3372 -3383.4086 3383.4086
2390 5.4537736e-08 -2213.3373 -2213.3373 -3383.409 3383.409
2400 9.9259257e-09 -2213.3373 -2213.3373 -3383.3959 3383.3959
2410 5.4193871e-08 -2213.3373 -2213.3373 -3383.3961 3383.3961
2420 3.9789657e-09 -2213.3374 -2213.3374 -3383.4074 3383.4074
2421 5.1601027e-09 -2213.3374 -2213.3374 -3383.4024 3383.4024
Loop time of 0.377893 on 1 procs for 171 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.28569783 -2213.33736697 -2213.33736754
Force two-norm initial, final = 0.33614 0.00586664
Force max component initial, final = 0.0352185 0.00106919
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 171 171
Pair time (%) = 0.251384 (66.5224)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00221705 (0.586688)
Outpt time (%) = 0.00215435 (0.570095)
Other time (%) = 0.122138 (32.3208)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.33276 Mbytes
Step Temp PotEng pe Press press
2421 0 -2213.3374 -2213.3374 -3383.4024 3383.4024
2422 2.4104874e-16 -2213.3374 -2213.3374 -3383.4024 3383.4024
Loop time of 0.00412297 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33736754 -2213.33736754 -2213.33736754
Force two-norm initial, final = 0.00586664 0.00586664
Force max component initial, final = 0.00106919 0.00106919
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.254428 (6170.98)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00224185 (54.3746)
Outpt time (%) = 0.00215435 (52.2524)
Other time (%) = -0.254701 (-6177.6)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.33276 Mbytes
Step Temp PotEng pe Press press
2250 2429.5055 -2037.3357 -2037.3357 17991.118 -17991.118
2260 2410.3928 -2036.7187 -2036.7187 17575.118 -17575.118
2270 2370.9764 -2034.7796 -2034.7796 16458.308 -16458.308
2280 2329.179 -2032.6398 -2032.6398 16576.344 -16576.344
2290 2308.7212 -2031.8269 -2031.8269 15349.037 -15349.037
2300 2292.2723 -2031.1633 -2031.1633 15402.37 -15402.37
Loop time of 0.213157 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 7.01941 Mbytes
Step Temp PotEng pe Press press
2300 2292.2723 -2031.1633 -2031.1633 15402.37 -15402.37
2323 2292.2723 -2213.2869 -2213.2869 12374.582 -12374.582
Loop time of 0.093431 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2031.16331412 -2213.26738146 -2213.28689104
Force two-norm initial, final = 71.4767 0.669929
Force max component initial, final = 7.02007 0.0831658
Final line search alpha, max atom move = 0.125 0.0103957
Iterations, force evaluations = 23 49
Pair time (%) = 0.0895197 (95.8137)
Neigh time (%) = 0.0019381 (2.07437)
Comm time (%) = 0.000680447 (0.728288)
Outpt time (%) = 0 (0)
Other time (%) = 0.00129271 (1.38359)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.33276 Mbytes
Step Temp PotEng pe Press press
2300 2292.2723 -2031.1633 -2031.1633 15402.37 -15402.37
2310 2286.6887 -2031.0963 -2031.0963 15777.628 -15777.628
2320 2310.4099 -2032.8215 -2032.8215 16551.448 -16551.448
2330 2420.8721 -2040.198 -2040.198 15870.37 -15870.37
2340 2360.5222 -2036.2852 -2036.2852 16422.415 -16422.415
2350 2374.879 -2037.304 -2037.304 16413.474 -16413.474
Loop time of 0.215401 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 7.01941 Mbytes
Step Temp PotEng pe Press press
2350 2374.879 -2037.304 -2037.304 16413.474 -16413.474
2372 2374.879 -2213.2843 -2213.2843 12916.8 -12916.8
Loop time of 0.0848758 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2037.30402277 -2213.26324137 -2213.28432503
Force two-norm initial, final = 69.5028 0.508249
Force max component initial, final = 5.94291 0.0632065
Final line search alpha, max atom move = 0.0593964 0.00375424
Iterations, force evaluations = 22 44
Pair time (%) = 0.0801263 (94.4041)
Neigh time (%) = 0.00288606 (3.40033)
Comm time (%) = 0.000671864 (0.791584)
Outpt time (%) = 0 (0)
Other time (%) = 0.00119162 (1.40395)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.82867 Mbytes
Step Temp PotEng pe Press press
2350 0 -2213.2857 -2213.2857 -3388.6146 3388.6146
2360 9.7591045e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146
2370 1.070044e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147
2380 5.2252323e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147
2390 2.8096569e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151
2400 1.1067973e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165
2410 5.2954335e-07 -2213.286 -2213.286 -3388.6225 3388.6225
2420 1.9746741e-06 -2213.2869 -2213.2869 -3388.6296 3388.6296
2430 9.1286812e-06 -2213.2905 -2213.2905 -3388.4299 3388.4299
2440 2.5000364e-05 -2213.3006 -2213.3006 -3387.1648 3387.1648
2450 5.2831379e-05 -2213.3265 -2213.3265 -3384.5164 3384.5164
2460 8.70274e-07 -2213.3368 -2213.3368 -3383.5305 3383.5305
2470 1.1242747e-07 -2213.3371 -2213.3371 -3383.4795 3383.4795
2480 3.4285908e-07 -2213.3372 -2213.3372 -3383.4138 3383.4138
2490 8.773317e-09 -2213.3373 -2213.3373 -3383.3515 3383.3515
2500 1.9870501e-08 -2213.3374 -2213.3374 -3383.4085 3383.4085
2510 4.8522704e-08 -2213.3374 -2213.3374 -3383.4177 3383.4177
2520 2.9546728e-10 -2213.3374 -2213.3374 -3383.3797 3383.3797
2526 2.1091305e-09 -2213.3374 -2213.3374 -3383.3903 3383.3903
Loop time of 0.392605 on 1 procs for 176 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.28569783 -2213.33738125 -2213.33738145
Force two-norm initial, final = 0.33614 0.00385858
Force max component initial, final = 0.0352185 0.000444334
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 176 176
Pair time (%) = 0.25845 (65.8295)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00224257 (0.571201)
Outpt time (%) = 0.00215101 (0.547882)
Other time (%) = 0.129761 (33.0514)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.82867 Mbytes
Step Temp PotEng pe Press press
2526 0 -2213.3374 -2213.3374 -3383.3903 3383.3903
2530 1.6684004e-15 -2213.3374 -2213.3374 -3383.3903 3383.3903
2540 3.5995313e-14 -2213.3374 -2213.3374 -3383.3903 3383.3903
2550 2.8154528e-13 -2213.3374 -2213.3374 -3383.3903 3383.3903
2560 1.3192016e-12 -2213.3374 -2213.3374 -3383.3903 3383.3903
2570 6.6139952e-12 -2213.3374 -2213.3374 -3383.3903 3383.3903
2580 2.6495305e-11 -2213.3374 -2213.3374 -3383.3903 3383.3903
2590 1.217781e-10 -2213.3374 -2213.3374 -3383.3905 3383.3905
Loop time of 0.146378 on 1 procs for 64 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738145 -2213.33738151 -2213.33738152
Force two-norm initial, final = 0.00385858 0.00379201
Force max component initial, final = 0.000444334 0.000439348
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 64 64
Pair time (%) = 0.353325 (241.378)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00306582 (2.09446)
Outpt time (%) = 0.00290895 (1.98728)
Other time (%) = -0.212921 (-145.46)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.82867 Mbytes
Step Temp PotEng pe Press press
1950 2446.6188 -2028.1782 -2028.1782 16655.362 -16655.362
Memory usage per processor = 4.34912 Mbytes
Step Temp PotEng pe Press press
1950 2446.6188 -2028.1782 -2028.1782 16655.362 -16655.362
1960 2394.513 -2024.7905 -2024.7905 16887.335 -16887.335
1970 2498.247 -2031.7442 -2031.7442 17255.424 -17255.424
1980 2500.107 -2032.0946 -2032.0946 18612.674 -18612.674
1990 2431.3529 -2027.9904 -2027.9904 18342.637 -18342.637
2000 2380.3052 -2025.1481 -2025.1481 18665.352 -18665.352
Loop time of 0.21253 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.03577 Mbytes
Step Temp PotEng pe Press press
2000 2380.3052 -2025.1481 -2025.1481 18665.352 -18665.352
2020 2380.3052 -2213.2921 -2213.2921 12965.814 -12965.814
Loop time of 0.0822489 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.14808077 -2213.2730201 -2213.29212813
Force two-norm initial, final = 74.7844 0.851907
Force max component initial, final = 8.2311 0.0704769
Final line search alpha, max atom move = 0.0309644 0.00218227
Iterations, force evaluations = 20 42
Pair time (%) = 0.0787401 (95.7339)
Neigh time (%) = 0.00192022 (2.33465)
Comm time (%) = 0.000607014 (0.73802)
Outpt time (%) = 0 (0)
Other time (%) = 0.000981569 (1.19341)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.34912 Mbytes
Step Temp PotEng pe Press press
2000 2380.3052 -2025.1481 -2025.1481 18665.352 -18665.352
2010 2489.4767 -2033.0223 -2033.0223 16955.071 -16955.071
2020 2525.5622 -2036.3768 -2036.3768 16564.959 -16564.959
2030 2347.9191 -2025.9322 -2025.9322 17023.484 -17023.484
2040 2332.3839 -2026.3058 -2026.3058 16378.213 -16378.213
2050 2410.2876 -2033.0094 -2033.0094 16139.757 -16139.757
Loop time of 0.212833 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.03577 Mbytes
Step Temp PotEng pe Press press
2050 2410.2876 -2033.0094 -2033.0094 16139.757 -16139.757
2071 2410.2876 -2213.2998 -2213.2998 13165.687 -13165.687
Loop time of 0.0744989 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2033.00941605 -2213.27977877 -2213.29977306
Force two-norm initial, final = 69.117 0.454844
Force max component initial, final = 7.06582 0.048741
Final line search alpha, max atom move = 0.083198 0.00405516
Iterations, force evaluations = 21 36
Pair time (%) = 0.071147 (95.5007)
Neigh time (%) = 0.00191903 (2.57592)
Comm time (%) = 0.00051856 (0.696065)
Outpt time (%) = 0 (0)
Other time (%) = 0.000914335 (1.22731)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.34912 Mbytes
Step Temp PotEng pe Press press
2050 2410.2876 -2033.0094 -2033.0094 16139.757 -16139.757
2060 2349.6533 -2030.7123 -2030.7123 14502.713 -14502.713
2070 2256.7474 -2026.2476 -2026.2476 14753.568 -14753.568
2080 2342.3515 -2033.4185 -2033.4185 15842.484 -15842.484
2090 2418.592 -2039.9715 -2039.9715 16475.568 -16475.568
2100 2256.9696 -2030.6914 -2030.6914 18421.386 -18421.386
Loop time of 0.213344 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.03577 Mbytes
Step Temp PotEng pe Press press
2100 2256.9696 -2030.6914 -2030.6914 18421.386 -18421.386
2122 2256.9696 -2210.7729 -2210.7729 12533.14 -12533.14
Loop time of 0.086133 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2030.69137845 -2210.75511062 -2210.77293329
Force two-norm initial, final = 72.3267 0.691048
Force max component initial, final = 7.2804 0.105579
Final line search alpha, max atom move = 0.0655127 0.00691679
Iterations, force evaluations = 22 42
Pair time (%) = 0.0826027 (95.9014)
Neigh time (%) = 0.0019381 (2.25013)
Comm time (%) = 0.000598669 (0.695052)
Outpt time (%) = 0 (0)
Other time (%) = 0.00099349 (1.15344)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14232 ave 14232 max 14232 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14232
Ave neighs/atom = 27.8513
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 4.84503 Mbytes
Step Temp PotEng pe Press press
2100 0 -2213.3077 -2213.3077 -3386.2577 3386.2577
2110 9.6005639e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577
2120 1.052717e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576
2130 5.1424838e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573
2140 2.7693558e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557
2150 1.0995733e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498
2160 5.4170995e-07 -2213.3081 -2213.3081 -3386.2194 3386.2194
2170 2.3327422e-06 -2213.3089 -2213.3089 -3386.1042 3386.1042
2180 1.1064132e-05 -2213.3129 -2213.3129 -3385.5223 3385.5223
2190 6.1227007e-08 -2213.3183 -2213.3183 -3385.1812 3385.1812
2200 2.098825e-06 -2213.3194 -2213.3194 -3385.1807 3385.1807
2210 1.0104659e-05 -2213.3239 -2213.3239 -3384.7757 3384.7757
2220 3.5886828e-07 -2213.3284 -2213.3284 -3384.2195 3384.2195
2230 4.2497701e-06 -2213.3305 -2213.3305 -3384.067 3384.067
2240 4.2760516e-08 -2213.3353 -2213.3353 -3383.6565 3383.6565
2250 1.3158784e-07 -2213.3355 -2213.3355 -3383.5846 3383.5846
2260 8.5832085e-09 -2213.336 -2213.336 -3383.5424 3383.5424
2270 3.6382649e-07 -2213.3362 -2213.3362 -3383.5117 3383.5117
2280 1.9643524e-08 -2213.3368 -2213.3368 -3383.4505 3383.4505
2290 4.7433189e-08 -2213.3369 -2213.3369 -3383.4462 3383.4462
2300 2.4333002e-09 -2213.337 -2213.337 -3383.4338 3383.4338
Loop time of 0.456095 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2213.30773728 -2213.33699914 -2213.33699992
Force two-norm initial, final = 0.333397 0.0212474
Force max component initial, final = 0.0311417 0.00131666
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.291254 (63.8582)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00253081 (0.554887)
Outpt time (%) = 0.00259304 (0.568531)
Other time (%) = 0.159717 (35.0184)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.84503 Mbytes
Step Temp PotEng pe Press press
2300 0 -2213.337 -2213.337 -3383.4338 3383.4338
2310 3.8992737e-13 -2213.337 -2213.337 -3383.4338 3383.4338
2320 4.2756629e-12 -2213.337 -2213.337 -3383.4338 3383.4338
2330 2.0886582e-11 -2213.337 -2213.337 -3383.4338 3383.4338
2340 1.1250238e-10 -2213.337 -2213.337 -3383.4338 3383.4338
2350 4.4665245e-10 -2213.337 -2213.337 -3383.4338 3383.4338
2360 2.2081287e-09 -2213.337 -2213.337 -3383.4337 3383.4337
2370 9.5150577e-09 -2213.337 -2213.337 -3383.4333 3383.4333
2380 5.4001029e-08 -2213.337 -2213.337 -3383.431 3383.431
2390 1.3871428e-07 -2213.3371 -2213.3371 -3383.4248 3383.4248
2400 3.8887386e-07 -2213.3373 -2213.3373 -3383.4055 3383.4055
2410 1.2029409e-10 -2213.3373 -2213.3373 -3383.399 3383.399
2415 1.547394e-09 -2213.3373 -2213.3373 -3383.3989 3383.3989
Loop time of 0.268207 on 1 procs for 115 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33699992 -2213.33734529 -2213.33734555
Force two-norm initial, final = 0.0212474 0.00710127
Force max component initial, final = 0.00131666 0.000426206
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 115 115
Pair time (%) = 0.459875 (171.463)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00400257 (1.49234)
Outpt time (%) = 0.00399947 (1.49119)
Other time (%) = -0.19967 (-74.4464)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.84503 Mbytes
Step Temp PotEng pe Press press
2100 2410.2876 -2033.0094 -2033.0094 16139.757 -16139.757
2110 2296.6979 -2026.7845 -2026.7845 16052.581 -16052.581
2120 2299.5834 -2028.0004 -2028.0004 16366.306 -16366.306
2130 2462.161 -2039.642 -2039.642 15759.53 -15759.53
2140 2414.4618 -2037.401 -2037.401 16122.21 -16122.21
2150 2306.8863 -2031.1227 -2031.1227 17813.998 -17813.998
Loop time of 0.212258 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.53168 Mbytes
Step Temp PotEng pe Press press
2150 2306.8863 -2031.1227 -2031.1227 17813.998 -17813.998
2170 2306.8863 -2213.3106 -2213.3106 12459.072 -12459.072
Loop time of 0.0815759 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2031.12267704 -2213.2993079 -2213.31055301
Force two-norm initial, final = 73.6719 0.324483
Force max component initial, final = 8.03812 0.0257237
Final line search alpha, max atom move = 0.0625 0.00160773
Iterations, force evaluations = 20 42
Pair time (%) = 0.0779328 (95.5342)
Neigh time (%) = 0.00192094 (2.35479)
Comm time (%) = 0.000591755 (0.725404)
Outpt time (%) = 0 (0)
Other time (%) = 0.00113034 (1.38563)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.84503 Mbytes
Step Temp PotEng pe Press press
2150 2306.8863 -2031.1227 -2031.1227 17813.998 -17813.998
2160 2358.3696 -2035.1936 -2035.1936 17473.968 -17473.968
2170 2423.8504 -2040.0841 -2040.0841 17880.969 -17880.969
2180 2413.3411 -2039.9829 -2039.9829 16729.225 -16729.225
2190 2322.3021 -2034.4948 -2034.4948 16238.744 -16238.744
2200 2365.4659 -2037.7842 -2037.7842 16085.667 -16085.667
Loop time of 0.210215 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.53168 Mbytes
Step Temp PotEng pe Press press
2200 2365.4659 -2037.7842 -2037.7842 16085.667 -16085.667
2221 2365.4659 -2213.2682 -2213.2682 12843.506 -12843.506
Loop time of 0.0774848 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2037.78424643 -2213.2543139 -2213.2681526
Force two-norm initial, final = 69.4439 0.554511
Force max component initial, final = 6.1573 0.0799222
Final line search alpha, max atom move = 0.111624 0.00892123
Iterations, force evaluations = 21 39
Pair time (%) = 0.0729275 (94.1184)
Neigh time (%) = 0.0028522 (3.68098)
Comm time (%) = 0.000595093 (0.768012)
Outpt time (%) = 0 (0)
Other time (%) = 0.00111008 (1.43264)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.84503 Mbytes
Step Temp PotEng pe Press press
2200 2365.4659 -2037.7842 -2037.7842 16085.667 -16085.667
2210 2336.5293 -2036.2107 -2036.2107 15992.569 -15992.569
2220 2397.873 -2040.5532 -2040.5532 15700.842 -15700.842
2230 2292.4026 -2033.8248 -2033.8248 16329.187 -16329.187
2240 2266.5877 -2032.2333 -2032.2333 15731.35 -15731.35
2250 2287.7325 -2033.5683 -2033.5683 15340.076 -15340.076
Loop time of 0.215595 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.53168 Mbytes
Step Temp PotEng pe Press press
2250 2287.7325 -2033.5683 -2033.5683 15340.076 -15340.076
2271 2287.7325 -2213.2957 -2213.2957 12327.316 -12327.316
Loop time of 0.0826099 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2033.56833625 -2213.2818598 -2213.29571451
Force two-norm initial, final = 71.3761 0.402399
Force max component initial, final = 6.95671 0.0392624
Final line search alpha, max atom move = 0.0625 0.0024539
Iterations, force evaluations = 21 42
Pair time (%) = 0.0789409 (95.5586)
Neigh time (%) = 0.00193691 (2.34465)
Comm time (%) = 0.000598431 (0.724406)
Outpt time (%) = 0 (0)
Other time (%) = 0.00113368 (1.37233)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.34094 Mbytes
Step Temp PotEng pe Press press
2250 0 -2213.3077 -2213.3077 -3386.2577 3386.2577
2260 9.6005257e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577
2270 1.0526578e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576
2280 5.1403721e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573
2290 2.7641214e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557
2300 1.089038e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498
2310 5.2135356e-07 -2213.3081 -2213.3081 -3386.2199 3386.2199
2320 1.9478742e-06 -2213.3089 -2213.3089 -3386.1119 3386.1119
2330 8.8560227e-06 -2213.3123 -2213.3123 -3385.5978 3385.5978
2340 1.9095989e-05 -2213.3202 -2213.3202 -3385.1553 3385.1553
2350 2.3705148e-05 -2213.3316 -2213.3316 -3383.603 3383.603
2360 1.6138695e-06 -2213.335 -2213.335 -3383.3374 3383.3374
2370 6.6559951e-07 -2213.3353 -2213.3353 -3383.524 3383.524
2380 1.9318761e-06 -2213.3363 -2213.3363 -3383.471 3383.471
2390 1.2006581e-07 -2213.3369 -2213.3369 -3383.4805 3383.4805
2400 5.3402939e-08 -2213.3369 -2213.3369 -3383.4602 3383.4602
2410 4.0145005e-07 -2213.3371 -2213.3371 -3383.397 3383.397
2420 4.5409487e-07 -2213.3374 -2213.3374 -3383.403 3383.403
2430 2.2479773e-09 -2213.3374 -2213.3374 -3383.3859 3383.3859
2431 2.8448657e-09 -2213.3374 -2213.3374 -3383.3928 3383.3928
Loop time of 0.423937 on 1 procs for 181 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.30773728 -2213.33738746 -2213.33738772
Force two-norm initial, final = 0.333397 0.00316633
Force max component initial, final = 0.0311417 0.000309078
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 181 181
Pair time (%) = 0.265297 (62.5793)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00233912 (0.551762)
Outpt time (%) = 0.00229216 (0.540683)
Other time (%) = 0.154009 (36.3283)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.34094 Mbytes
Step Temp PotEng pe Press press
2431 0 -2213.3374 -2213.3374 -3383.3928 3383.3928
2432 7.0216378e-17 -2213.3374 -2213.3374 -3383.3928 3383.3928
Loop time of 0.00469899 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738772 -2213.33738772 -2213.33738772
Force two-norm initial, final = 0.00316633 0.00316633
Force max component initial, final = 0.000309078 0.000309078
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.268361 (5711.03)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0023663 (50.3577)
Outpt time (%) = 0.00229216 (48.7797)
Other time (%) = -0.26832 (-5710.16)
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 = 0
Dangerous builds = 0
Memory usage per processor = 5.34094 Mbytes
Step Temp PotEng pe Press press
2250 2365.4659 -2037.7842 -2037.7842 16085.667 -16085.667
2260 2318.8815 -2034.5378 -2034.5378 16208.362 -16208.362
2270 2407.8456 -2040.1761 -2040.1761 16662.548 -16662.548
2280 2416.1381 -2040.451 -2040.451 17780.562 -17780.562
2290 2348.1784 -2035.7285 -2035.7285 17355.837 -17355.837
2300 2295.3639 -2031.9107 -2031.9107 17689.505 -17689.505
Loop time of 0.21003 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.02759 Mbytes
Step Temp PotEng pe Press press
2300 2295.3639 -2031.9107 -2031.9107 17689.505 -17689.505
2320 2295.3639 -2213.2328 -2213.2328 12372.735 -12372.735
Loop time of 0.0844228 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2031.91065761 -2213.21602866 -2213.23279686
Force two-norm initial, final = 73.5102 0.783145
Force max component initial, final = 8.01688 0.0647808
Final line search alpha, max atom move = 0.125 0.0080976
Iterations, force evaluations = 20 44
Pair time (%) = 0.0807467 (95.6455)
Neigh time (%) = 0.00190187 (2.25279)
Comm time (%) = 0.000627041 (0.742739)
Outpt time (%) = 0 (0)
Other time (%) = 0.00114727 (1.35896)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.34094 Mbytes
Step Temp PotEng pe Press press
2300 2295.3639 -2031.9107 -2031.9107 17689.505 -17689.505
2310 2400.8482 -2038.4162 -2038.4162 15991.13 -15991.13
2320 2445.6669 -2040.8619 -2040.8619 15614.889 -15614.889
2330 2281.9013 -2029.5321 -2029.5321 16200.258 -16200.258
2340 2278.2174 -2028.6279 -2028.6279 15860.495 -15860.495
2350 2388.6301 -2034.9912 -2034.9912 15944.428 -15944.428
Loop time of 0.212218 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.02759 Mbytes
Step Temp PotEng pe Press press
2350 2388.6301 -2034.9912 -2034.9912 15944.428 -15944.428
2372 2388.6301 -2213.2598 -2213.2598 13019.679 -13019.679
Loop time of 0.0865111 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2034.99124741 -2213.2392051 -2213.25975052
Force two-norm initial, final = 68.8194 0.665247
Force max component initial, final = 7.0293 0.127807
Final line search alpha, max atom move = 0.10665 0.0136307
Iterations, force evaluations = 22 44
Pair time (%) = 0.0827789 (95.6859)
Neigh time (%) = 0.0018959 (2.19152)
Comm time (%) = 0.000647306 (0.748235)
Outpt time (%) = 0 (0)
Other time (%) = 0.00118899 (1.37438)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.34094 Mbytes
Step Temp PotEng pe Press press
2350 2388.6301 -2034.9912 -2034.9912 15944.428 -15944.428
2360 2365.7233 -2032.3838 -2032.3838 14682.728 -14682.728
2370 2292.7378 -2026.3007 -2026.3007 15309.291 -15309.291
2380 2401.6887 -2031.9543 -2031.9543 16657.439 -16657.439
2390 2501.596 -2036.7428 -2036.7428 17544.231 -17544.231
2400 2350.5996 -2024.9559 -2024.9559 19724.653 -19724.653
Loop time of 0.213235 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.02759 Mbytes
Step Temp PotEng pe Press press
2400 2350.5996 -2024.9559 -2024.9559 19724.653 -19724.653
2424 2350.5996 -2210.788 -2210.788 13202.606 -13202.606
Loop time of 0.104095 on 1 procs for 24 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2024.95593695 -2210.77269839 -2210.78801151
Force two-norm initial, final = 73.6481 0.560941
Force max component initial, final = 7.42008 0.150366
Final line search alpha, max atom move = 0.0400459 0.00602154
Iterations, force evaluations = 24 53
Pair time (%) = 0.100071 (96.134)
Neigh time (%) = 0.00190282 (1.82796)
Comm time (%) = 0.000726461 (0.697883)
Outpt time (%) = 0 (0)
Other time (%) = 0.00139499 (1.34011)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14232 ave 14232 max 14232 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14232
Ave neighs/atom = 27.8513
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.83685 Mbytes
Step Temp PotEng pe Press press
2400 0 -2213.3077 -2213.3077 -3386.2577 3386.2577
2410 9.6005641e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577
2420 1.0527172e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576
2430 5.1424926e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573
2440 2.7693775e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557
2450 1.099617e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498
2460 5.4179237e-07 -2213.3081 -2213.3081 -3386.2194 3386.2194
2470 2.3337871e-06 -2213.3089 -2213.3089 -3386.1042 3386.1042
2480 1.1013785e-05 -2213.3128 -2213.3128 -3385.5228 3385.5228
2490 6.1253017e-08 -2213.3183 -2213.3183 -3385.1821 3385.1821
2500 2.1056415e-06 -2213.3194 -2213.3194 -3385.1812 3385.1812
2510 1.0080232e-05 -2213.3239 -2213.3239 -3384.7771 3384.7771
2520 3.6019845e-07 -2213.3284 -2213.3284 -3384.2204 3384.2204
2530 4.3744884e-06 -2213.3305 -2213.3305 -3384.0635 3384.0635
2540 4.5617253e-08 -2213.3353 -2213.3353 -3383.6707 3383.6707
2550 1.3216688e-07 -2213.3354 -2213.3354 -3383.592 3383.592
2560 1.1040999e-06 -2213.3362 -2213.3362 -3383.5015 3383.5015
2570 4.5171567e-10 -2213.3366 -2213.3366 -3383.4739 3383.4739
2580 8.763054e-08 -2213.3366 -2213.3366 -3383.4695 3383.4695
2590 3.7569678e-07 -2213.3368 -2213.3368 -3383.4514 3383.4514
2600 7.0751817e-09 -2213.3372 -2213.3372 -3383.4178 3383.4178
Loop time of 0.476256 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2213.30773728 -2213.33717149 -2213.33717347
Force two-norm initial, final = 0.333397 0.015823
Force max component initial, final = 0.0311417 0.000970452
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.291344 (61.1738)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00254583 (0.534551)
Outpt time (%) = 0.00261474 (0.549019)
Other time (%) = 0.179751 (37.7426)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.83685 Mbytes
Step Temp PotEng pe Press press
2600 0 -2213.3372 -2213.3372 -3383.4178 3383.4178
2610 2.1624574e-13 -2213.3372 -2213.3372 -3383.4178 3383.4178
2620 2.3711677e-12 -2213.3372 -2213.3372 -3383.4178 3383.4178
2630 1.1582225e-11 -2213.3372 -2213.3372 -3383.4178 3383.4178
2640 6.2365286e-11 -2213.3372 -2213.3372 -3383.4178 3383.4178
2650 2.4716651e-10 -2213.3372 -2213.3372 -3383.4178 3383.4178
2660 1.2133321e-09 -2213.3372 -2213.3372 -3383.4177 3383.4177
2670 4.9880063e-09 -2213.3372 -2213.3372 -3383.4175 3383.4175
2680 2.5453521e-08 -2213.3372 -2213.3372 -3383.4161 3383.4161
2690 7.7896352e-08 -2213.3372 -2213.3372 -3383.4119 3383.4119
2700 2.3520229e-07 -2213.3373 -2213.3373 -3383.3998 3383.3998
2705 1.9937923e-07 -2213.3374 -2213.3374 -3383.3955 3383.3955
Loop time of 0.257289 on 1 procs for 105 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33717347 -2213.33737542 -2213.33738131
Force two-norm initial, final = 0.015823 0.00300281
Force max component initial, final = 0.000970452 0.000177552
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 105 105
Pair time (%) = 0.44555 (173.171)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00391912 (1.52324)
Outpt time (%) = 0.00392771 (1.52657)
Other time (%) = -0.196108 (-76.2209)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.83685 Mbytes
Step Temp PotEng pe Press press
2400 2388.6301 -2034.9912 -2034.9912 15944.428 -15944.428
2410 2313.3076 -2028.1646 -2028.1646 16178.736 -16178.736
2420 2331.7044 -2027.4816 -2027.4816 16862.935 -16862.935
2430 2513.2853 -2037.5102 -2037.5102 16460.627 -16460.627
2440 2482.4463 -2033.7698 -2033.7698 16903.051 -16903.051
2450 2376.7782 -2025.4792 -2025.4792 18644.238 -18644.238
Loop time of 0.212304 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.5235 Mbytes
Step Temp PotEng pe Press press
2450 2376.7782 -2025.4792 -2025.4792 18644.238 -18644.238
2469 2376.7782 -2213.2846 -2213.2846 12933.997 -12933.997
Loop time of 0.076282 on 1 procs for 19 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.4792315 -2213.26871696 -2213.28458155
Force two-norm initial, final = 74.7387 0.378744
Force max component initial, final = 8.23118 0.033671
Final line search alpha, max atom move = 0.0625 0.00210444
Iterations, force evaluations = 19 38
Pair time (%) = 0.0727928 (95.4258)
Neigh time (%) = 0.00189781 (2.48789)
Comm time (%) = 0.000543118 (0.711986)
Outpt time (%) = 0 (0)
Other time (%) = 0.00104833 (1.37428)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.83685 Mbytes
Step Temp PotEng pe Press press
2450 2376.7782 -2025.4792 -2025.4792 18644.238 -18644.238
2460 2429.8356 -2027.9192 -2027.9192 18330.264 -18330.264
2470 2500.4117 -2031.7104 -2031.7104 18605.945 -18605.945
2480 2500.4038 -2031.1446 -2031.1446 17243.049 -17243.049
2490 2396.5523 -2023.9342 -2023.9342 16895.813 -16895.813
2500 2451.1045 -2027.2898 -2027.2898 16665.083 -16665.083
Loop time of 0.212764 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.5235 Mbytes
Step Temp PotEng pe Press press
2500 2451.1045 -2027.2898 -2027.2898 16665.083 -16665.083
2523 2451.1045 -2213.2795 -2213.2795 13429.328 -13429.328
Loop time of 0.0871019 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.28976319 -2213.25810014 -2213.27945838
Force two-norm initial, final = 70.832 0.640205
Force max component initial, final = 6.24407 0.0921577
Final line search alpha, max atom move = 0.117456 0.0108245
Iterations, force evaluations = 23 45
Pair time (%) = 0.0822928 (94.4787)
Neigh time (%) = 0.00285506 (3.27784)
Comm time (%) = 0.000677586 (0.777923)
Outpt time (%) = 0 (0)
Other time (%) = 0.00127649 (1.46552)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.83685 Mbytes
Step Temp PotEng pe Press press
2500 2451.1045 -2027.2898 -2027.2898 16665.083 -16665.083
2510 2431.9221 -2025.841 -2025.841 16692.655 -16692.655
2520 2505.7531 -2030.6449 -2030.6449 16361.495 -16361.495
2530 2394.3292 -2023.3135 -2023.3135 17233.594 -17233.594
2540 2372.1441 -2021.8904 -2021.8904 16844.677 -16844.677
2550 2396.9514 -2023.5253 -2023.5253 16569.225 -16569.225
Loop time of 0.216945 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.5235 Mbytes
Step Temp PotEng pe Press press
2550 2396.9514 -2023.5253 -2023.5253 16569.225 -16569.225
2571 2396.9514 -2213.2565 -2213.2565 13086.359 -13086.359
Loop time of 0.0749371 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2023.5253025 -2213.23910022 -2213.2565065
Force two-norm initial, final = 72.9083 0.740445
Force max component initial, final = 7.24121 0.0685478
Final line search alpha, max atom move = 0.125 0.00856847
Iterations, force evaluations = 21 37
Pair time (%) = 0.0713992 (95.2788)
Neigh time (%) = 0.00191402 (2.55417)
Comm time (%) = 0.000525713 (0.701539)
Outpt time (%) = 0 (0)
Other time (%) = 0.00109816 (1.46544)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.33276 Mbytes
Step Temp PotEng pe Press press
2550 0 -2213.3077 -2213.3077 -3386.2577 3386.2577
2560 9.600528e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577
2570 1.0526614e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576
2580 5.1404996e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573
2590 2.7644375e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557
2600 1.0896747e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498
2610 5.2259126e-07 -2213.3081 -2213.3081 -3386.2198 3386.2198
2620 1.9722125e-06 -2213.3089 -2213.3089 -3386.1114 3386.1114
2630 9.3118541e-06 -2213.3124 -2213.3124 -3385.5892 3385.5892
2640 1.8193135e-05 -2213.3202 -2213.3202 -3385.1484 3385.1484
2650 2.2007883e-05 -2213.3313 -2213.3313 -3383.6117 3383.6117
2660 7.7275203e-07 -2213.3365 -2213.3365 -3383.1363 3383.1363
2670 3.4976944e-07 -2213.3372 -2213.3372 -3383.5809 3383.5809
2680 3.2424979e-08 -2213.3372 -2213.3372 -3383.4578 3383.4578
2690 1.8154701e-07 -2213.3373 -2213.3373 -3383.465 3383.465
2700 5.1198658e-10 -2213.3374 -2213.3374 -3383.4202 3383.4202
2710 5.2213755e-10 -2213.3374 -2213.3374 -3383.3874 3383.3874
2720 4.9877574e-09 -2213.3374 -2213.3374 -3383.3973 3383.3973
2730 1.1610547e-08 -2213.3374 -2213.3374 -3383.3986 3383.3986
Loop time of 0.441443 on 1 procs for 180 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.30773728 -2213.33738396 -2213.33738459
Force two-norm initial, final = 0.333397 0.00304618
Force max component initial, final = 0.0311417 0.000256333
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 180 180
Pair time (%) = 0.263845 (59.7688)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00236654 (0.536093)
Outpt time (%) = 0.00228119 (0.516757)
Other time (%) = 0.17295 (39.1784)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.33276 Mbytes
Step Temp PotEng pe Press press
2730 0 -2213.3374 -2213.3374 -3383.3986 3383.3986
2731 6.4988439e-17 -2213.3374 -2213.3374 -3383.3986 3383.3986
Loop time of 0.00451398 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738459 -2213.33738459 -2213.33738459
Force two-norm initial, final = 0.00304618 0.00304618
Force max component initial, final = 0.000256333 0.000256333
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.266902 (5912.79)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00239348 (53.0238)
Outpt time (%) = 0.00228119 (50.5361)
Other time (%) = -0.267063 (-5916.35)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.33276 Mbytes
Step Temp PotEng pe Press press
2550 2451.1045 -2027.2898 -2027.2898 16665.083 -16665.083
2560 2399.562 -2023.8977 -2023.8977 16922.513 -16922.513
2570 2505.834 -2030.9726 -2030.9726 17307.371 -17307.371
2580 2509.071 -2031.3488 -2031.3488 18716.523 -18716.523
2590 2443.2089 -2027.3221 -2027.3221 18486.498 -18486.498
2600 2395.1401 -2024.4864 -2024.4864 18849.973 -18849.973
Loop time of 0.212604 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 7.01941 Mbytes
Step Temp PotEng pe Press press
2600 2395.1401 -2024.4864 -2024.4864 18849.973 -18849.973
2622 2395.1401 -2213.2931 -2213.2931 13063.729 -13063.729
Loop time of 0.098804 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2024.48636155 -2213.27815625 -2213.29314284
Force two-norm initial, final = 74.9637 0.374429
Force max component initial, final = 8.26083 0.037228
Final line search alpha, max atom move = 0.03125 0.00116337
Iterations, force evaluations = 22 53
Pair time (%) = 0.0948718 (96.0202)
Neigh time (%) = 0.00190377 (1.92682)
Comm time (%) = 0.000723362 (0.732118)
Outpt time (%) = 0 (0)
Other time (%) = 0.0013051 (1.3209)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.33276 Mbytes
Step Temp PotEng pe Press press
2600 2395.1401 -2024.4864 -2024.4864 18849.973 -18849.973
2610 2508.153 -2032.3201 -2032.3201 17173.143 -17173.143
2620 2548.4957 -2035.5167 -2035.5167 16815.715 -16815.715
2630 2373.4232 -2024.6431 -2024.6431 17307.063 -17307.063
2640 2360.5216 -2024.4463 -2024.4463 16717.554 -16717.554
2650 2443.9831 -2030.5982 -2030.5982 16506.432 -16506.432
Loop time of 0.213233 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 7.01941 Mbytes
Step Temp PotEng pe Press press
2650 2443.9831 -2030.5982 -2030.5982 16506.432 -16506.432
2671 2443.9831 -2213.2321 -2213.2321 13390.413 -13390.413
Loop time of 0.0802879 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2030.59816426 -2213.21086997 -2213.23211955
Force two-norm initial, final = 69.5484 0.542258
Force max component initial, final = 7.12155 0.113353
Final line search alpha, max atom move = 0.0470921 0.00533804
Iterations, force evaluations = 21 39
Pair time (%) = 0.0767159 (95.551)
Neigh time (%) = 0.00190091 (2.36762)
Comm time (%) = 0.000556231 (0.692795)
Outpt time (%) = 0 (0)
Other time (%) = 0.00111485 (1.38856)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.33276 Mbytes
Step Temp PotEng pe Press press
2650 2443.9831 -2030.5982 -2030.5982 16506.432 -16506.432
2660 2389.3387 -2027.6825 -2027.6825 14839.831 -14839.831
2670 2299.414 -2022.4097 -2022.4097 15161.323 -15161.323
2680 2388.6043 -2028.8634 -2028.8634 16324.683 -16324.683
2690 2476.1532 -2035.2556 -2035.2556 16965.787 -16965.787
2700 2313.9374 -2025.2041 -2025.2041 19017.59 -19017.59
Loop time of 0.213884 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 7.01941 Mbytes
Step Temp PotEng pe Press press
2700 2313.9374 -2025.2041 -2025.2041 19017.59 -19017.59
2724 2313.9374 -2210.7875 -2210.7875 12971.052 -12971.052
Loop time of 0.0928211 on 1 procs for 24 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.20409952 -2210.76617745 -2210.78746296
Force two-norm initial, final = 73.1864 0.712523
Force max component initial, final = 7.31833 0.0715418
Final line search alpha, max atom move = 0.0365146 0.00261232
Iterations, force evaluations = 24 46
Pair time (%) = 0.0889616 (95.842)
Neigh time (%) = 0.00190401 (2.05127)
Comm time (%) = 0.000655651 (0.70636)
Outpt time (%) = 0 (0)
Other time (%) = 0.00129986 (1.40039)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14236 ave 14236 max 14236 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14236
Ave neighs/atom = 27.8591
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 6.82867 Mbytes
Step Temp PotEng pe Press press
2700 0 -2213.3077 -2213.3077 -3386.2577 3386.2577
2710 9.6005648e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577
2720 1.0527184e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576
2730 5.1425357e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573
2740 2.7694844e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557
2750 1.0998325e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498
2760 5.4221117e-07 -2213.3081 -2213.3081 -3386.2194 3386.2194
2770 2.3416191e-06 -2213.3089 -2213.3089 -3386.1041 3386.1041
2780 1.1002165e-05 -2213.3129 -2213.3129 -3385.5221 3385.5221
2790 6.1192604e-08 -2213.3183 -2213.3183 -3385.1827 3385.1827
2800 2.1119022e-06 -2213.3194 -2213.3194 -3385.181 3385.181
2810 1.0029992e-05 -2213.3239 -2213.3239 -3384.7773 3384.7773
2820 3.6031171e-07 -2213.3284 -2213.3284 -3384.2218 3384.2218
2830 4.4577641e-06 -2213.3305 -2213.3305 -3384.0627 3384.0627
2840 4.4799251e-08 -2213.3353 -2213.3353 -3383.6666 3383.6666
2850 1.3090447e-07 -2213.3355 -2213.3355 -3383.5893 3383.5893
2860 8.7905626e-09 -2213.3359 -2213.3359 -3383.5453 3383.5453
2870 3.7503656e-07 -2213.3362 -2213.3362 -3383.5149 3383.5149
2880 2.0141796e-08 -2213.3368 -2213.3368 -3383.4518 3383.4518
2890 4.9354451e-08 -2213.3369 -2213.3369 -3383.4475 3383.4475
2900 2.1700244e-08 -2213.3369 -2213.3369 -3383.4456 3383.4456
Loop time of 0.49979 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2213.30773728 -2213.33687236 -2213.33687551
Force two-norm initial, final = 0.333397 0.024413
Force max component initial, final = 0.0311417 0.00153235
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.291504 (58.3252)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00262952 (0.526125)
Outpt time (%) = 0.00273967 (0.548164)
Other time (%) = 0.202917 (40.6005)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.82867 Mbytes
Step Temp PotEng pe Press press
2900 0 -2213.3369 -2213.3369 -3383.4456 3383.4456
2910 5.1477204e-13 -2213.3369 -2213.3369 -3383.4456 3383.4456
2920 5.6443948e-12 -2213.3369 -2213.3369 -3383.4456 3383.4456
2930 2.7565362e-11 -2213.3369 -2213.3369 -3383.4456 3383.4456
2940 1.4830853e-10 -2213.3369 -2213.3369 -3383.4456 3383.4456
2950 5.8531782e-10 -2213.3369 -2213.3369 -3383.4456 3383.4456
2960 2.82904e-09 -2213.3369 -2213.3369 -3383.4454 3383.4454
2970 1.0772947e-08 -2213.3369 -2213.3369 -3383.445 3383.445
2980 5.0350438e-08 -2213.3369 -2213.3369 -3383.4427 3383.4427
2990 1.7685491e-07 -2213.337 -2213.337 -3383.4352 3383.4352
3000 6.2717171e-07 -2213.3373 -2213.3373 -3383.4082 3383.4082
3003 7.5555166e-07 -2213.3373 -2213.3373 -3383.3987 3383.3987
Loop time of 0.264975 on 1 procs for 103 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33687551 -2213.3373212 -2213.33734714
Force two-norm initial, final = 0.024413 0.00696949
Force max component initial, final = 0.00153235 0.000418265
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 103 103
Pair time (%) = 0.442812 (167.115)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00401831 (1.51648)
Outpt time (%) = 0.00411749 (1.55392)
Other time (%) = -0.185973 (-70.1852)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.82867 Mbytes
Step Temp PotEng pe Press press
2700 2443.9831 -2030.5982 -2030.5982 16506.432 -16506.432
2710 2343.6551 -2024.6647 -2024.6647 16564.571 -16564.571
2720 2348.665 -2025.6239 -2025.6239 16980.892 -16980.892
2730 2513.4927 -2037.1624 -2037.1624 16381.432 -16381.432
2740 2463.6349 -2034.6962 -2034.6962 16671.827 -16671.827
2750 2347.0842 -2027.9191 -2027.9191 18280.056 -18280.056
Loop time of 0.212409 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 7.51532 Mbytes
Step Temp PotEng pe Press press
2750 2347.0842 -2027.9191 -2027.9191 18280.056 -18280.056
2772 2347.0842 -2213.2824 -2213.2824 12732.23 -12732.23
Loop time of 0.0970671 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.91907286 -2213.27375914 -2213.28237237
Force two-norm initial, final = 74.278 0.412714
Force max component initial, final = 8.14127 0.035698
Final line search alpha, max atom move = 0.0625 0.00223112
Iterations, force evaluations = 22 52
Pair time (%) = 0.0931211 (95.9347)
Neigh time (%) = 0.00189304 (1.95024)
Comm time (%) = 0.000728607 (0.750622)
Outpt time (%) = 0 (0)
Other time (%) = 0.00132442 (1.36443)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.82867 Mbytes
Step Temp PotEng pe Press press
2750 2347.0842 -2027.9191 -2027.9191 18280.056 -18280.056
2760 2390.2468 -2031.6856 -2031.6856 17849.245 -17849.245
2770 2449.224 -2036.5301 -2036.5301 18083.461 -18083.461
2780 2435.6291 -2036.7445 -2036.7445 16753.677 -16753.677
2790 2332.3409 -2031.0581 -2031.0581 16263.404 -16263.404
2800 2374.5055 -2034.9832 -2034.9832 16052.283 -16052.283
Loop time of 0.210941 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 7.51532 Mbytes
Step Temp PotEng pe Press press
2800 2374.5055 -2034.9832 -2034.9832 16052.283 -16052.283
2820 2374.5055 -2213.2385 -2213.2385 12912.167 -12912.167
Loop time of 0.0746999 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2034.98324884 -2213.21694985 -2213.23847022
Force two-norm initial, final = 69.705 0.712831
Force max component initial, final = 6.1533 0.0834477
Final line search alpha, max atom move = 0.11952 0.00997371
Iterations, force evaluations = 20 37
Pair time (%) = 0.070173 (93.9399)
Neigh time (%) = 0.00285029 (3.81566)
Comm time (%) = 0.000592232 (0.792815)
Outpt time (%) = 0 (0)
Other time (%) = 0.00108433 (1.45158)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.82867 Mbytes
Step Temp PotEng pe Press press
2800 2374.5055 -2034.9832 -2034.9832 16052.283 -16052.283
2810 2345.2034 -2034.1541 -2034.1541 16006.109 -16006.109
2820 2406.0262 -2039.3031 -2039.3031 15638.84 -15638.84
2830 2295.9914 -2033.1509 -2033.1509 16338.215 -16338.215
2840 2267.8612 -2032.2819 -2032.2819 15745.553 -15745.553
2850 2284.2687 -2034.1993 -2034.1993 15410.402 -15410.402
Loop time of 0.21548 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 7.51532 Mbytes
Step Temp PotEng pe Press press
2850 2284.2687 -2034.1993 -2034.1993 15410.402 -15410.402
2871 2284.2687 -2213.2626 -2213.2626 12298.833 -12298.833
Loop time of 0.0825179 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2034.19932988 -2213.24585024 -2213.26262303
Force two-norm initial, final = 71.3078 0.520132
Force max component initial, final = 6.9861 0.0761579
Final line search alpha, max atom move = 0.051012 0.00388497
Iterations, force evaluations = 21 42
Pair time (%) = 0.0788779 (95.5889)
Neigh time (%) = 0.00191283 (2.31808)
Comm time (%) = 0.000587225 (0.711634)
Outpt time (%) = 0 (0)
Other time (%) = 0.00113988 (1.38137)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 7.32458 Mbytes
Step Temp PotEng pe Press press
2850 0 -2213.3077 -2213.3077 -3386.2577 3386.2577
2860 9.6005241e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577
2870 1.0526555e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576
2880 5.1402866e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573
2890 2.7639093e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557
2900 1.0886106e-07 -2213.3078 -2213.3078 -3386.2499 3386.2499
2910 5.2052169e-07 -2213.3081 -2213.3081 -3386.2199 3386.2199
2920 1.9314694e-06 -2213.3089 -2213.3089 -3386.1123 3386.1123
2930 8.5232104e-06 -2213.3123 -2213.3123 -3385.6038 3385.6038
2940 1.970672e-05 -2213.3202 -2213.3202 -3385.1613 3385.1613
2950 2.4016783e-05 -2213.3316 -2213.3316 -3383.6191 3383.6191
2960 7.8939411e-07 -2213.3368 -2213.3368 -3383.3306 3383.3306
2970 1.3352676e-07 -2213.3371 -2213.3371 -3383.5378 3383.5378
2980 4.022403e-07 -2213.3373 -2213.3373 -3383.4222 3383.4222
2990 1.6431813e-08 -2213.3373 -2213.3373 -3383.3765 3383.3765
3000 1.5182732e-08 -2213.3373 -2213.3373 -3383.4018 3383.4018
3010 5.9110031e-08 -2213.3374 -2213.3374 -3383.3957 3383.3957
3018 3.0428341e-09 -2213.3374 -2213.3374 -3383.3969 3383.3969
Loop time of 0.435936 on 1 procs for 168 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.30773728 -2213.33738367 -2213.33738403
Force two-norm initial, final = 0.333397 0.00413808
Force max component initial, final = 0.0311417 0.000340584
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 168 168
Pair time (%) = 0.246328 (56.5056)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00220251 (0.505237)
Outpt time (%) = 0.00219893 (0.504417)
Other time (%) = 0.185206 (42.4848)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 7.32458 Mbytes
Step Temp PotEng pe Press press
3018 0 -2213.3374 -2213.3374 -3383.3969 3383.3969
3019 1.1992881e-16 -2213.3374 -2213.3374 -3383.3969 3383.3969
Loop time of 0.00472093 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738403 -2213.33738403 -2213.33738403
Force two-norm initial, final = 0.00413808 0.00413808
Force max component initial, final = 0.000340584 0.000340584
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.249396 (5282.78)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00222945 (47.2249)
Outpt time (%) = 0.00219893 (46.5785)
Other time (%) = -0.249104 (-5276.59)
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 = 0
Dangerous builds = 0
Memory usage per processor = 7.32458 Mbytes
Step Temp PotEng pe Press press
2850 2374.5055 -2034.9832 -2034.9832 16052.283 -16052.283
2860 2308.2224 -2031.3722 -2031.3722 16047.213 -16047.213
2870 2399.5034 -2038.1001 -2038.1001 16301.299 -16301.299
2880 2401.8571 -2038.9646 -2038.9646 17443.728 -17443.728
2890 2330.9253 -2035.0154 -2035.0154 17155.205 -17155.205
2900 2285.0298 -2032.6153 -2032.6153 17613.895 -17613.895
Loop time of 0.210302 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 8.01123 Mbytes
Step Temp PotEng pe Press press
2900 2285.0298 -2032.6153 -2032.6153 17613.895 -17613.895
2921 2285.0298 -2213.2874 -2213.2874 12304.173 -12304.173
Loop time of 0.090261 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2032.61528193 -2213.27123209 -2213.28737548
Force two-norm initial, final = 73.3567 0.388733
Force max component initial, final = 8.01811 0.0459897
Final line search alpha, max atom move = 0.0625 0.00287436
Iterations, force evaluations = 21 48
Pair time (%) = 0.086436 (95.7623)
Neigh time (%) = 0.00190592 (2.11156)
Comm time (%) = 0.000671864 (0.744357)
Outpt time (%) = 0 (0)
Other time (%) = 0.00124717 (1.38174)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 7.32458 Mbytes
Step Temp PotEng pe Press press
2900 2285.0298 -2032.6153 -2032.6153 17613.895 -17613.895
2910 2395.583 -2040.472 -2040.472 16037.111 -16037.111
2920 2435.2921 -2043.7029 -2043.7029 15748.747 -15748.747
2930 2268.8755 -2033.374 -2033.374 16290.236 -16290.236
2940 2263.4191 -2033.5766 -2033.5766 15792.943 -15792.943
2950 2348.38 -2039.6758 -2039.6758 15708.895 -15708.895
Loop time of 0.211493 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 8.01123 Mbytes
Step Temp PotEng pe Press press
2950 2348.38 -2039.6758 -2039.6758 15708.895 -15708.895
2971 2348.38 -2213.3177 -2213.3177 12742.437 -12742.437
Loop time of 0.0799649 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2039.67576346 -2213.30405916 -2213.31765141
Force two-norm initial, final = 68.237 0.34193
Force max component initial, final = 6.96146 0.0383874
Final line search alpha, max atom move = 0.0625 0.00239921
Iterations, force evaluations = 21 40
Pair time (%) = 0.0763807 (95.5178)
Neigh time (%) = 0.00190115 (2.37748)
Comm time (%) = 0.000566721 (0.708712)
Outpt time (%) = 0 (0)
Other time (%) = 0.00111628 (1.39596)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 7.32458 Mbytes
Step Temp PotEng pe Press press
2950 2348.38 -2039.6758 -2039.6758 15708.895 -15708.895
2960 2299.1367 -2036.9189 -2036.9189 14295.043 -14295.043
2970 2219.9216 -2032.1403 -2032.1403 14599.715 -14599.715
2980 2314.6697 -2038.7476 -2038.7476 15656.206 -15656.206
2990 2379.1785 -2043.3695 -2043.3695 16456.989 -16456.989
3000 2227.3368 -2033.7302 -2033.7302 18303.718 -18303.718
Loop time of 0.212259 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 8.01123 Mbytes
Step Temp PotEng pe Press press
3000 2227.3368 -2033.7302 -2033.7302 18303.718 -18303.718
3024 2227.3368 -2210.7635 -2210.7635 12307.157 -12307.157
Loop time of 0.110884 on 1 procs for 24 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2033.73019478 -2210.74931671 -2210.76347198
Force two-norm initial, final = 71.9335 1.03445
Force max component initial, final = 7.31847 0.102996
Final line search alpha, max atom move = 0.0467856 0.00481873
Iterations, force evaluations = 24 59
Pair time (%) = 0.106749 (96.2708)
Neigh time (%) = 0.00190806 (1.72077)
Comm time (%) = 0.000796556 (0.718368)
Outpt time (%) = 0 (0)
Other time (%) = 0.00143051 (1.2901)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 2
Dangerous builds = 0
Memory usage per processor = 7.8205 Mbytes
Step Temp PotEng pe Press press
3000 0 -2213.3077 -2213.3077 -3386.2577 3386.2577
3010 9.6005608e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577
3020 1.0527121e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576
3030 5.1423111e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573
3040 2.7689269e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557
3050 1.0987034e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498
3060 5.3997032e-07 -2213.3081 -2213.3081 -3386.2194 3386.2194
3070 2.2951771e-06 -2213.3089 -2213.3089 -3386.1049 3386.1049
3080 1.0986519e-05 -2213.3128 -2213.3128 -3385.5282 3385.5282
3090 6.1282435e-08 -2213.3183 -2213.3183 -3385.1822 3385.1822
3100 2.0927775e-06 -2213.3194 -2213.3194 -3385.1815 3385.1815
3110 1.0226156e-05 -2213.324 -2213.324 -3384.7741 3384.7741
3120 3.5803277e-07 -2213.3284 -2213.3284 -3384.2177 3384.2177
3130 4.2017082e-06 -2213.3305 -2213.3305 -3384.0662 3384.0662
3140 4.2868621e-08 -2213.3353 -2213.3353 -3383.6572 3383.6572
3150 1.3052273e-07 -2213.3355 -2213.3355 -3383.5849 3383.5849
3160 8.579314e-09 -2213.336 -2213.336 -3383.5422 3383.5422
3170 3.6447755e-07 -2213.3362 -2213.3362 -3383.5118 3383.5118
3180 1.9654922e-08 -2213.3368 -2213.3368 -3383.4505 3383.4505
3190 4.7369727e-08 -2213.3369 -2213.3369 -3383.4463 3383.4463
3200 2.4346791e-09 -2213.337 -2213.337 -3383.4338 3383.4338
Loop time of 0.531253 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2213.30773728 -2213.33699892 -2213.3369997
Force two-norm initial, final = 0.333397 0.0212534
Force max component initial, final = 0.0311417 0.0013171
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.291504 (54.8711)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00265288 (0.499364)
Outpt time (%) = 0.00271988 (0.511974)
Other time (%) = 0.234376 (44.1175)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 7.8205 Mbytes
Step Temp PotEng pe Press press
3200 0 -2213.337 -2213.337 -3383.4338 3383.4338
3210 3.9014833e-13 -2213.337 -2213.337 -3383.4338 3383.4338
3220 4.2780853e-12 -2213.337 -2213.337 -3383.4338 3383.4338
3230 2.0898398e-11 -2213.337 -2213.337 -3383.4338 3383.4338
3240 1.1256563e-10 -2213.337 -2213.337 -3383.4338 3383.4338
3250 4.4689524e-10 -2213.337 -2213.337 -3383.4338 3383.4338
3260 2.2091643e-09 -2213.337 -2213.337 -3383.4337 3383.4337
3270 9.5148761e-09 -2213.337 -2213.337 -3383.4333 3383.4333
3280 5.4015963e-08 -2213.337 -2213.337 -3383.431 3383.431
3290 1.3899385e-07 -2213.3371 -2213.3371 -3383.4248 3383.4248
3300 3.8947318e-07 -2213.3373 -2213.3373 -3383.4055 3383.4055
3310 1.2004428e-10 -2213.3373 -2213.3373 -3383.399 3383.399
3315 1.5451676e-09 -2213.3373 -2213.3373 -3383.3989 3383.3989
Loop time of 0.313822 on 1 procs for 115 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3369997 -2213.33734538 -2213.33734564
Force two-norm initial, final = 0.0212534 0.00709388
Force max component initial, final = 0.0013171 0.000425677
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 115 115
Pair time (%) = 0.460356 (146.693)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00417686 (1.33096)
Outpt time (%) = 0.00424504 (1.35269)
Other time (%) = -0.154956 (-49.3769)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 7.8205 Mbytes
Step Temp PotEng pe Press press
2250 2287.7325 -2033.5683 -2033.5683 15340.076 -15340.076
Memory usage per processor = 4.34912 Mbytes
Step Temp PotEng pe Press press
2250 2287.7325 -2033.5683 -2033.5683 15340.076 -15340.076
2260 2319.0508 -2035.9902 -2035.9902 15656.009 -15656.009
2270 2325.6827 -2036.7557 -2036.7557 17063.886 -17063.886
2280 2368.879 -2039.9236 -2039.9236 16905.83 -16905.83
2290 2403.9336 -2042.5765 -2042.5765 17570.785 -17570.785
2300 2378.7995 -2041.3179 -2041.3179 17592.984 -17592.984
Loop time of 0.212557 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.03577 Mbytes
Step Temp PotEng pe Press press
2300 2378.7995 -2041.3179 -2041.3179 17592.984 -17592.984
2323 2378.7995 -2213.2945 -2213.2945 12958.709 -12958.709
Loop time of 0.091804 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2041.31789902 -2213.28422472 -2213.29448217
Force two-norm initial, final = 68.862 0.487868
Force max component initial, final = 6.57875 0.0890506
Final line search alpha, max atom move = 0.0465056 0.00414135
Iterations, force evaluations = 23 48
Pair time (%) = 0.0881147 (95.9813)
Neigh time (%) = 0.001899 (2.06854)
Comm time (%) = 0.000673056 (0.733144)
Outpt time (%) = 0 (0)
Other time (%) = 0.00111723 (1.21697)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.34912 Mbytes
Step Temp PotEng pe Press press
2300 2378.7995 -2041.3179 -2041.3179 17592.984 -17592.984
2310 2275.3046 -2034.8752 -2034.8752 17656.553 -17656.553
2320 2289.8598 -2036.1139 -2036.1139 16450.356 -16450.356
2330 2406.5261 -2043.9869 -2043.9869 14342.721 -14342.721
2340 2391.997 -2043.2228 -2043.2228 13238.398 -13238.398
2350 2194.0899 -2030.3103 -2030.3103 14267.265 -14267.265
Loop time of 0.212302 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.03577 Mbytes
Step Temp PotEng pe Press press
2350 2194.0899 -2030.3103 -2030.3103 14267.265 -14267.265
2373 2194.0899 -2213.3023 -2213.3023 11676.69 -11676.69
Loop time of 0.0877349 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2030.31025938 -2213.28916147 -2213.30228132
Force two-norm initial, final = 70.838 0.447832
Force max component initial, final = 5.94692 0.0972912
Final line search alpha, max atom move = 0.0833 0.00810436
Iterations, force evaluations = 23 45
Pair time (%) = 0.0831265 (94.7474)
Neigh time (%) = 0.00282907 (3.22457)
Comm time (%) = 0.000692368 (0.789158)
Outpt time (%) = 0 (0)
Other time (%) = 0.00108695 (1.2389)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.34912 Mbytes
Step Temp PotEng pe Press press
2350 2194.0899 -2030.3103 -2030.3103 14267.265 -14267.265
2360 2178.8044 -2029.2369 -2029.2369 14480.577 -14480.577
2370 2245.0871 -2033.2579 -2033.2579 15216.248 -15216.248
2380 2320.3954 -2037.6522 -2037.6522 14192.655 -14192.655
2390 2354.8245 -2039.1962 -2039.1962 13908.948 -13908.948
2400 2299.0964 -2034.6918 -2034.6918 14626.777 -14626.777
Loop time of 0.213122 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.03577 Mbytes
Step Temp PotEng pe Press press
2400 2299.0964 -2034.6918 -2034.6918 14626.777 -14626.777
2420 2299.0964 -2213.2722 -2213.2722 12402.098 -12402.098
Loop time of 0.067517 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2034.69182846 -2213.25123783 -2213.27219136
Force two-norm initial, final = 69.8287 0.506331
Force max component initial, final = 6.73373 0.104101
Final line search alpha, max atom move = 0.0869152 0.00904798
Iterations, force evaluations = 20 32
Pair time (%) = 0.0642791 (95.2042)
Neigh time (%) = 0.00190592 (2.82287)
Comm time (%) = 0.000473499 (0.701303)
Outpt time (%) = 0 (0)
Other time (%) = 0.000858545 (1.2716)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.34912 Mbytes
Step Temp PotEng pe Press press
2400 2299.0964 -2034.6918 -2034.6918 14626.777 -14626.777
2410 2312.5358 -2034.6304 -2034.6304 13641.296 -13641.296
2420 2340.9576 -2035.4216 -2035.4216 13534.831 -13534.831
2430 2218.5743 -2026.1535 -2026.1535 15210.944 -15210.944
2440 2350.6064 -2033.5363 -2033.5363 14502.887 -14502.887
2450 2393.4283 -2034.8922 -2034.8922 13858.854 -13858.854
Loop time of 0.213373 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.03577 Mbytes
Step Temp PotEng pe Press press
2450 2393.4283 -2034.8922 -2034.8922 13858.854 -13858.854
2474 2393.4283 -2213.3047 -2213.3047 13049.804 -13049.804
Loop time of 0.0971341 on 1 procs for 24 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2034.89224439 -2213.29522014 -2213.30468666
Force two-norm initial, final = 68.3686 0.299711
Force max component initial, final = 6.63573 0.0331461
Final line search alpha, max atom move = 0.0625 0.00207163
Iterations, force evaluations = 24 51
Pair time (%) = 0.092376 (95.1015)
Neigh time (%) = 0.00286007 (2.94445)
Comm time (%) = 0.000745296 (0.767286)
Outpt time (%) = 0 (0)
Other time (%) = 0.00115275 (1.18677)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.84503 Mbytes
Step Temp PotEng pe Press press
2450 0 -2213.2957 -2213.2957 -3384.9846 3384.9846
2460 1.3985672e-10 -2213.2957 -2213.2957 -3384.9847 3384.9847
2470 1.5334505e-09 -2213.2957 -2213.2957 -3384.9849 3384.9849
2480 7.4876737e-09 -2213.2957 -2213.2957 -3384.9858 3384.9858
2490 4.0249417e-08 -2213.2957 -2213.2957 -3384.9911 3384.9911
2500 1.5834968e-07 -2213.2958 -2213.2958 -3385.0103 3385.0103
2510 7.5314625e-07 -2213.2962 -2213.2962 -3385.1048 3385.1048
2520 2.741048e-06 -2213.2973 -2213.2973 -3385.3954 3385.3954
2530 1.1409206e-05 -2213.3018 -2213.3018 -3386.0237 3386.0237
2540 2.5881397e-05 -2213.3123 -2213.3123 -3384.1134 3384.1134
2550 3.9766211e-05 -2213.3321 -2213.3321 -3384.071 3384.071
2560 1.6186199e-06 -2213.3347 -2213.3347 -3385.4588 3385.4588
2570 4.1187521e-07 -2213.3355 -2213.3355 -3384.2904 3384.2904
2580 1.9965242e-06 -2213.3365 -2213.3365 -3383.785 3383.785
2590 7.2334629e-09 -2213.3373 -2213.3373 -3383.0517 3383.0517
2600 8.096144e-09 -2213.3373 -2213.3373 -3383.28 3383.28
2610 5.2306831e-08 -2213.3374 -2213.3374 -3383.3649 3383.3649
2620 9.0423165e-10 -2213.3374 -2213.3374 -3383.3776 3383.3776
Loop time of 0.472728 on 1 procs for 170 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.29571451 -2213.33738303 -2213.33738317
Force two-norm initial, final = 0.402399 0.00334354
Force max component initial, final = 0.0392624 0.000328891
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 170 170
Pair time (%) = 0.250339 (52.9561)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00231934 (0.490628)
Outpt time (%) = 0.00221896 (0.469395)
Other time (%) = 0.217851 (46.0838)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.84503 Mbytes
Step Temp PotEng pe Press press
2620 0 -2213.3374 -2213.3374 -3383.3776 3383.3776
2621 7.8295939e-17 -2213.3374 -2213.3374 -3383.3776 3383.3776
Loop time of 0.00505996 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738317 -2213.33738317 -2213.33738317
Force two-norm initial, final = 0.00334354 0.00334354
Force max component initial, final = 0.000328891 0.000328891
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.253412 (5008.18)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00234509 (46.3459)
Outpt time (%) = 0.00221896 (43.8534)
Other time (%) = -0.252916 (-4998.37)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.84503 Mbytes
Step Temp PotEng pe Press press
2450 2299.0964 -2034.6918 -2034.6918 14626.777 -14626.777
2460 2383.936 -2038.8713 -2038.8713 14155.622 -14155.622
2470 2362.217 -2036.039 -2036.039 14710.785 -14710.785
2480 2297.1811 -2030.4164 -2030.4164 15883.965 -15883.965
2490 2240.1837 -2025.3339 -2025.3339 15214.101 -15214.101
2500 2257.033 -2025.059 -2025.059 14965.44 -14965.44
Loop time of 0.213373 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.53168 Mbytes
Step Temp PotEng pe Press press
2500 2257.033 -2025.059 -2025.059 14965.44 -14965.44
2522 2257.033 -2213.3096 -2213.3096 12113.172 -12113.172
Loop time of 0.077204 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.05896934 -2213.29262446 -2213.3096378
Force two-norm initial, final = 71.8207 0.346931
Force max component initial, final = 6.04087 0.0350838
Final line search alpha, max atom move = 0.0604488 0.00212077
Iterations, force evaluations = 22 38
Pair time (%) = 0.0725636 (93.9895)
Neigh time (%) = 0.00287724 (3.7268)
Comm time (%) = 0.000602722 (0.780688)
Outpt time (%) = 0 (0)
Other time (%) = 0.00116038 (1.50301)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.84503 Mbytes
Step Temp PotEng pe Press press
2500 2257.033 -2025.059 -2025.059 14965.44 -14965.44
2510 2461.6666 -2037.0999 -2037.0999 13795.395 -13795.395
2520 2480.6252 -2036.9962 -2036.9962 14798.622 -14798.622
2530 2360.52 -2027.9826 -2027.9826 16956.588 -16956.588
2540 2343.9039 -2025.8956 -2025.8956 18209.282 -18209.282
2550 2457.6899 -2032.4331 -2032.4331 18189.031 -18189.031
Loop time of 0.213669 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.53168 Mbytes
Step Temp PotEng pe Press press
2550 2457.6899 -2032.4331 -2032.4331 18189.031 -18189.031
2573 2457.6899 -2213.3154 -2213.3154 13501.778 -13501.778
Loop time of 0.091969 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2032.43312998 -2213.29338249 -2213.315402
Force two-norm initial, final = 70.1299 0.65939
Force max component initial, final = 6.75773 0.0560903
Final line search alpha, max atom move = 0.125 0.00701129
Iterations, force evaluations = 23 48
Pair time (%) = 0.0881166 (95.8112)
Neigh time (%) = 0.00190902 (2.07572)
Comm time (%) = 0.000665665 (0.723792)
Outpt time (%) = 0 (0)
Other time (%) = 0.00127769 (1.38926)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.84503 Mbytes
Step Temp PotEng pe Press press
2550 2457.6899 -2032.4331 -2032.4331 18189.031 -18189.031
2560 2493.0767 -2033.8981 -2033.8981 18394.123 -18394.123
2570 2468.5312 -2031.5936 -2031.5936 17798.883 -17798.883
2580 2424.1114 -2028.1133 -2028.1133 18209.235 -18209.235
2590 2426.7516 -2027.8188 -2027.8188 16663.946 -16663.946
2600 2382.1481 -2024.441 -2024.441 16315.669 -16315.669
Loop time of 0.2154 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.53168 Mbytes
Step Temp PotEng pe Press press
2600 2382.1481 -2024.441 -2024.441 16315.669 -16315.669
2621 2382.1481 -2213.2596 -2213.2596 12988.89 -12988.89
Loop time of 0.0773571 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2024.44102699 -2213.24013596 -2213.25957808
Force two-norm initial, final = 73.0229 1.02594
Force max component initial, final = 7.04465 0.0948448
Final line search alpha, max atom move = 0.123569 0.0117199
Iterations, force evaluations = 21 38
Pair time (%) = 0.0737865 (95.3843)
Neigh time (%) = 0.00192189 (2.48444)
Comm time (%) = 0.000553846 (0.715961)
Outpt time (%) = 0 (0)
Other time (%) = 0.00109482 (1.41528)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.84503 Mbytes
Step Temp PotEng pe Press press
2600 2382.1481 -2024.441 -2024.441 16315.669 -16315.669
2610 2370.7457 -2023.2614 -2023.2614 16798.7 -16798.7
2620 2394.3652 -2024.3563 -2024.3563 17052.917 -17052.917
2630 2489.8646 -2030.2034 -2030.2034 16508.59 -16508.59
2640 2436.033 -2026.2676 -2026.2676 16494.473 -16494.473
2650 2465.3981 -2027.9174 -2027.9174 16538.142 -16538.142
Loop time of 0.216809 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.53168 Mbytes
Step Temp PotEng pe Press press
2650 2465.3981 -2027.9174 -2027.9174 16538.142 -16538.142
2672 2465.3981 -2212.7655 -2212.7655 13750.594 -13750.594
Loop time of 0.0957589 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.91738772 -2212.7518951 -2212.76546591
Force two-norm initial, final = 71.0059 0.700882
Force max component initial, final = 6.54878 0.103194
Final line search alpha, max atom move = 0.125 0.0128992
Iterations, force evaluations = 22 51
Pair time (%) = 0.0918696 (95.9384)
Neigh time (%) = 0.00191784 (2.00278)
Comm time (%) = 0.000695467 (0.726269)
Outpt time (%) = 0 (0)
Other time (%) = 0.00127602 (1.33253)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14266 ave 14266 max 14266 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14266
Ave neighs/atom = 27.9178
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 4.84503 Mbytes
Step Temp PotEng pe Press press
2650 2465.3981 -2027.9174 -2027.9174 16538.142 -16538.142
2660 2426.9355 -2025.1391 -2025.1391 16947.884 -16947.884
2670 2489.1221 -2029.0694 -2029.0694 17449.285 -17449.285
2680 2512.5351 -2030.5323 -2030.5323 18965.434 -18965.434
2690 2463.3935 -2027.371 -2027.371 18791.597 -18791.597
2700 2397.973 -2023.1965 -2023.1965 19027.319 -19027.319
Loop time of 0.213053 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.53168 Mbytes
Step Temp PotEng pe Press press
2700 2397.973 -2023.1965 -2023.1965 19027.319 -19027.319
2719 2397.973 -2213.2289 -2213.2289 13066.948 -13066.948
Loop time of 0.0699561 on 1 procs for 19 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2023.19653006 -2213.20835114 -2213.22889351
Force two-norm initial, final = 75.1987 0.530036
Force max component initial, final = 8.51211 0.0541312
Final line search alpha, max atom move = 0.0625 0.0033832
Iterations, force evaluations = 19 33
Pair time (%) = 0.0655763 (93.7393)
Neigh time (%) = 0.00282001 (4.03112)
Comm time (%) = 0.000540257 (0.77228)
Outpt time (%) = 0 (0)
Other time (%) = 0.00101948 (1.45731)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.34094 Mbytes
Step Temp PotEng pe Press press
2700 0 -2213.2957 -2213.2957 -3384.9846 3384.9846
2710 1.398567e-10 -2213.2957 -2213.2957 -3384.9847 3384.9847
2720 1.533447e-09 -2213.2957 -2213.2957 -3384.9849 3384.9849
2730 7.4875508e-09 -2213.2957 -2213.2957 -3384.9858 3384.9858
2740 4.0246369e-08 -2213.2957 -2213.2957 -3384.9911 3384.9911
2750 1.5828818e-07 -2213.2958 -2213.2958 -3385.0103 3385.0103
2760 7.5194113e-07 -2213.2962 -2213.2962 -3385.1048 3385.1048
2770 2.7164561e-06 -2213.2973 -2213.2973 -3385.3945 3385.3945
2780 1.0700902e-05 -2213.3017 -2213.3017 -3386.0261 3386.0261
2790 2.5146355e-05 -2213.3119 -2213.3119 -3384.1796 3384.1796
2800 4.3452267e-05 -2213.3323 -2213.3323 -3383.9316 3383.9316
2810 1.3473112e-06 -2213.3352 -2213.3352 -3384.9125 3384.9125
2820 3.7884298e-07 -2213.3356 -2213.3356 -3384.1341 3384.1341
2830 1.4739216e-06 -2213.3364 -2213.3364 -3383.9877 3383.9877
2840 5.0480035e-08 -2213.3372 -2213.3372 -3383.8083 3383.8083
2850 1.1384614e-08 -2213.3373 -2213.3373 -3383.2983 3383.2983
2860 8.1833858e-08 -2213.3373 -2213.3373 -3383.3944 3383.3944
2870 1.0312827e-07 -2213.3374 -2213.3374 -3383.2084 3383.2084
2874 2.6502485e-09 -2213.3374 -2213.3374 -3383.3515 3383.3515
Loop time of 0.495232 on 1 procs for 174 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.29571451 -2213.33738081 -2213.33738121
Force two-norm initial, final = 0.402399 0.00367139
Force max component initial, final = 0.0392624 0.000342469
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 174 174
Pair time (%) = 0.255982 (51.6892)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00233364 (0.471222)
Outpt time (%) = 0.0024209 (0.488842)
Other time (%) = 0.234496 (47.3507)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.34094 Mbytes
Step Temp PotEng pe Press press
2874 0 -2213.3374 -2213.3374 -3383.3515 3383.3515
2875 9.440308e-17 -2213.3374 -2213.3374 -3383.3515 3383.3515
Loop time of 0.00517797 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738121 -2213.33738121 -2213.33738121
Force two-norm initial, final = 0.00367139 0.00367139
Force max component initial, final = 0.000342469 0.000342469
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.259032 (5002.56)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0023725 (45.8191)
Outpt time (%) = 0.0024209 (46.7538)
Other time (%) = -0.258647 (-4995.14)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.34094 Mbytes
Step Temp PotEng pe Press press
2700 2465.3981 -2027.9174 -2027.9174 16538.142 -16538.142
2710 2437.2493 -2026.2525 -2026.2525 16505.187 -16505.187
2720 2491.4494 -2030.1356 -2030.1356 16529.361 -16529.361
2730 2396.0306 -2024.2446 -2024.2446 17076.319 -17076.319
2740 2372.3659 -2023.1318 -2023.1318 16819.662 -16819.662
2750 2383.2495 -2024.2958 -2024.2958 16326.111 -16326.111
Loop time of 0.216929 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.02759 Mbytes
Step Temp PotEng pe Press press
2750 2383.2495 -2024.2958 -2024.2958 16326.111 -16326.111
2773 2383.2495 -2213.2838 -2213.2838 12977.326 -12977.326
Loop time of 0.0936749 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2024.2958013 -2213.26847822 -2213.28375972
Force two-norm initial, final = 73.0431 0.766912
Force max component initial, final = 7.0471 0.106827
Final line search alpha, max atom move = 0.125 0.0133534
Iterations, force evaluations = 23 49
Pair time (%) = 0.0897734 (95.8351)
Neigh time (%) = 0.00191832 (2.04784)
Comm time (%) = 0.000697136 (0.744208)
Outpt time (%) = 0 (0)
Other time (%) = 0.00128603 (1.37286)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.34094 Mbytes
Step Temp PotEng pe Press press
2750 2383.2495 -2024.2958 -2024.2958 16326.111 -16326.111
2760 2427.0521 -2027.674 -2027.674 16662.714 -16662.714
2770 2423.6251 -2028.0077 -2028.0077 18196.927 -18196.927
2780 2466.7116 -2031.5334 -2031.5334 17771.548 -17771.548
2790 2489.738 -2033.9192 -2033.9192 18351.703 -18351.703
2800 2453.0846 -2032.5978 -2032.5978 18130.21 -18130.21
Loop time of 0.215168 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.02759 Mbytes
Step Temp PotEng pe Press press
2800 2453.0846 -2032.5978 -2032.5978 18130.21 -18130.21
2824 2453.0846 -2213.2847 -2213.2847 13454.766 -13454.766
Loop time of 0.104176 on 1 procs for 24 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2032.59781924 -2213.27199299 -2213.28472232
Force two-norm initial, final = 70.0792 0.534165
Force max component initial, final = 6.75299 0.0470826
Final line search alpha, max atom move = 0.0625 0.00294266
Iterations, force evaluations = 24 56
Pair time (%) = 0.100096 (96.0833)
Neigh time (%) = 0.0018878 (1.81212)
Comm time (%) = 0.000785112 (0.75364)
Outpt time (%) = 0 (0)
Other time (%) = 0.00140738 (1.35097)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.34094 Mbytes
Step Temp PotEng pe Press press
2800 2453.0846 -2032.5978 -2032.5978 18130.21 -18130.21
2810 2337.9933 -2026.2305 -2026.2305 18134.654 -18134.654
2820 2353.0121 -2028.4762 -2028.4762 16877.021 -16877.021
2830 2471.4568 -2037.6389 -2037.6389 14725.413 -14725.413
2840 2451.9267 -2037.9139 -2037.9139 13717.527 -13717.527
2850 2248.4655 -2026.0435 -2026.0435 14890.704 -14890.704
Loop time of 0.21383 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.02759 Mbytes
Step Temp PotEng pe Press press
2850 2248.4655 -2026.0435 -2026.0435 14890.704 -14890.704
2873 2248.4655 -2213.289 -2213.289 12047.303 -12047.303
Loop time of 0.0877039 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.04345503 -2213.28086894 -2213.28896909
Force two-norm initial, final = 71.6733 0.514386
Force max component initial, final = 6.03009 0.0515245
Final line search alpha, max atom move = 0.125 0.00644056
Iterations, force evaluations = 23 45
Pair time (%) = 0.0828822 (94.5022)
Neigh time (%) = 0.00285888 (3.25969)
Comm time (%) = 0.000689268 (0.785903)
Outpt time (%) = 0 (0)
Other time (%) = 0.00127363 (1.45219)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.34094 Mbytes
Step Temp PotEng pe Press press
2850 2248.4655 -2026.0435 -2026.0435 14890.704 -14890.704
2860 2233.2704 -2026.3827 -2026.3827 15162.212 -15162.212
2870 2292.9258 -2031.4555 -2031.4555 15873.316 -15873.316
2880 2360.2694 -2036.9049 -2036.9049 14741.351 -14741.351
2890 2386.3179 -2039.562 -2039.562 14247.725 -14247.725
2900 2304.6712 -2035.0266 -2035.0266 14732.294 -14732.294
Loop time of 0.21334 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.02759 Mbytes
Step Temp PotEng pe Press press
2900 2304.6712 -2035.0266 -2035.0266 14732.294 -14732.294
2921 2304.6712 -2213.2924 -2213.2924 12446.447 -12446.447
Loop time of 0.0775979 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2035.02657756 -2213.2771191 -2213.29235679
Force two-norm initial, final = 69.864 0.559419
Force max component initial, final = 6.73888 0.0558331
Final line search alpha, max atom move = 0.125 0.00697914
Iterations, force evaluations = 21 38
Pair time (%) = 0.0730433 (94.1306)
Neigh time (%) = 0.00285816 (3.6833)
Comm time (%) = 0.000583887 (0.752453)
Outpt time (%) = 0 (0)
Other time (%) = 0.00111246 (1.43362)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.34094 Mbytes
Step Temp PotEng pe Press press
2900 2304.6712 -2035.0266 -2035.0266 14732.294 -14732.294
2910 2291.6422 -2034.8567 -2034.8567 13542.626 -13542.626
2920 2308.8307 -2036.5391 -2036.5391 13162.336 -13162.336
2930 2178.5293 -2028.2823 -2028.2823 14668.899 -14668.899
2940 2296.3068 -2036.1853 -2036.1853 13937.746 -13937.746
2950 2333.9507 -2038.6339 -2038.6339 13273.297 -13273.297
Loop time of 0.212562 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.02759 Mbytes
Step Temp PotEng pe Press press
2950 2333.9507 -2038.6339 -2038.6339 13273.297 -13273.297
2972 2333.9507 -2213.267 -2213.267 12639.459 -12639.459
Loop time of 0.085695 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2038.6338828 -2213.25079851 -2213.26696085
Force two-norm initial, final = 67.626 0.410783
Force max component initial, final = 6.58942 0.0411416
Final line search alpha, max atom move = 0.0625 0.00257135
Iterations, force evaluations = 22 44
Pair time (%) = 0.0819147 (95.5886)
Neigh time (%) = 0.00191617 (2.23603)
Comm time (%) = 0.000627279 (0.73199)
Outpt time (%) = 0 (0)
Other time (%) = 0.00123692 (1.44339)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14260 ave 14260 max 14260 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14260
Ave neighs/atom = 27.9061
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.83685 Mbytes
Step Temp PotEng pe Press press
2950 0 -2213.2957 -2213.2957 -3384.9846 3384.9846
2960 1.3985672e-10 -2213.2957 -2213.2957 -3384.9847 3384.9847
2970 1.5334507e-09 -2213.2957 -2213.2957 -3384.9849 3384.9849
2980 7.4876808e-09 -2213.2957 -2213.2957 -3384.9858 3384.9858
2990 4.024959e-08 -2213.2957 -2213.2957 -3384.9911 3384.9911
3000 1.58353e-07 -2213.2958 -2213.2958 -3385.0103 3385.0103
3010 7.5319465e-07 -2213.2962 -2213.2962 -3385.1048 3385.1048
3020 2.7406433e-06 -2213.2973 -2213.2973 -3385.3954 3385.3954
3030 1.1202954e-05 -2213.3018 -2213.3018 -3386.025 3386.025
3040 2.4958601e-05 -2213.3121 -2213.3121 -3384.155 3384.155
3050 4.1084197e-05 -2213.332 -2213.332 -3384.0447 3384.0447
3060 1.852565e-06 -2213.3347 -2213.3347 -3385.1743 3385.1743
3070 4.0967286e-07 -2213.3355 -2213.3355 -3384.2666 3384.2666
3080 1.9103886e-06 -2213.3365 -2213.3365 -3383.7947 3383.7947
3090 1.0906706e-08 -2213.3373 -2213.3373 -3383.0996 3383.0996
3100 9.2785564e-09 -2213.3373 -2213.3373 -3383.2363 3383.2363
3110 4.9925033e-08 -2213.3374 -2213.3374 -3383.3814 3383.3814
3117 6.1950611e-10 -2213.3374 -2213.3374 -3383.3869 3383.3869
Loop time of 0.492958 on 1 procs for 167 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.29571451 -2213.33738375 -2213.33738388
Force two-norm initial, final = 0.402399 0.00355547
Force max component initial, final = 0.0392624 0.000471793
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 167 167
Pair time (%) = 0.246316 (49.9669)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00230646 (0.467882)
Outpt time (%) = 0.00236011 (0.478764)
Other time (%) = 0.241976 (49.0865)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.83685 Mbytes
Step Temp PotEng pe Press press
3117 0 -2213.3374 -2213.3374 -3383.3869 3383.3869
3118 8.8536309e-17 -2213.3374 -2213.3374 -3383.3869 3383.3869
Loop time of 0.0052681 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738388 -2213.33738388 -2213.33738388
Force two-norm initial, final = 0.00355547 0.00355547
Force max component initial, final = 0.000471793 0.000471793
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.249387 (4733.91)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00233316 (44.2886)
Outpt time (%) = 0.00236011 (44.8)
Other time (%) = -0.248812 (-4723)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.83685 Mbytes
Step Temp PotEng pe Press press
2950 2304.6712 -2035.0266 -2035.0266 14732.294 -14732.294
2960 2376.5886 -2039.6672 -2039.6672 14165.747 -14165.747
2970 2345.2795 -2037.4483 -2037.4483 14560.398 -14560.398
2980 2273.1008 -2032.4653 -2032.4653 15624.51 -15624.51
2990 2208.6278 -2027.8486 -2027.8486 14867.344 -14867.344
3000 2221.2585 -2028.0905 -2028.0905 14584.289 -14584.289
Loop time of 0.213175 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.5235 Mbytes
Step Temp PotEng pe Press press
3000 2221.2585 -2028.0905 -2028.0905 14584.289 -14584.289
3021 2221.2585 -2213.2534 -2213.2534 11868.862 -11868.862
Loop time of 0.079325 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2028.090504 -2213.23406239 -2213.25337165
Force two-norm initial, final = 71.2715 0.432516
Force max component initial, final = 5.99051 0.0906365
Final line search alpha, max atom move = 0.0561721 0.00509124
Iterations, force evaluations = 21 40
Pair time (%) = 0.0757189 (95.454)
Neigh time (%) = 0.00190806 (2.40538)
Comm time (%) = 0.000571728 (0.720741)
Outpt time (%) = 0 (0)
Other time (%) = 0.00112629 (1.41984)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14258 ave 14258 max 14258 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14258
Ave neighs/atom = 27.9022
Neighbor list builds = 2
Dangerous builds = 0
Loop time of 47.7979 on 1 procs for 21 steps with 511 atoms
TAD stats:
NEB time (%) = 13.7648 (28.798)
Dynamics time (%) = 23.1452 (48.423)
Quench time (%) = 9.49698 (19.869)
Comm time (%) = 0 (0)
Output time (%) = 0.0138223 (0.0289183)
Other time (%) = 1.3752 (2.87711)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14258 ave 14258 max 14258 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14258
Ave neighs/atom = 27.9022
Neighbor list builds = 280
Dangerous builds = 0
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