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LAMMPS (1 Feb 2014)
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 MPI processor grid
create_atoms 1 region myreg
Created 512 atoms
mass 1 28.06
group Si type 1
512 atoms in group Si
velocity all create ${thi} 5287286 mom yes rot yes dist gaussian
velocity all create 2400 5287286 mom yes rot yes dist gaussian
# make a vacancy
group del id 300
1 atoms in group del
delete_atoms group del
Deleted 1 atoms, new total = 511
pair_style sw
pair_coeff * * Si.sw Si
thermo 10
fix 1 all nve
fix 2 all langevin ${thi} ${thi} 0.1 48278
fix 2 all langevin 2400 ${thi} 0.1 48278
fix 2 all langevin 2400 2400 0.1 48278
timestep 1.0e-3
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
# equilibrate
run 1000
Memory usage per processor = 2.0318 Mbytes
Step Temp E_pair E_mol TotEng Press
0 2397.3877 -2211.666 0 -2053.6238 16437.395
10 1408.3954 -2139.6418 0 -2046.7966 19704.911
20 1093.6239 -2098.8191 0 -2026.7244 19039.499
30 1697.5623 -2125.7046 0 -2013.7967 14407.763
40 1432.3638 -2098.9446 0 -2004.5194 13762.586
50 1355.5121 -2075.899 0 -1986.54 15232.765
60 1740.8873 -2091.9136 0 -1977.1496 12856.126
70 1729.3154 -2080.3289 0 -1966.3278 13304.077
80 1544.9927 -2060.2808 0 -1958.4307 14545.574
90 1856.846 -2074.3867 0 -1951.9784 14679.213
100 1926.6837 -2075.6481 0 -1948.6359 15581.373
110 1952.0127 -2066.2941 0 -1937.6122 17867.407
120 2127.5273 -2070.5556 0 -1930.3033 18800.477
130 2263.2625 -2070.7786 0 -1921.5783 17480.258
140 2108.2074 -2055.1663 0 -1916.1876 18061.09
150 2108.0709 -2056.9914 0 -1918.0217 16185.697
160 2250.38 -2061.9776 0 -1913.6265 14775.208
170 2094.3406 -2051.5912 0 -1913.5267 15618.246
180 2133.2342 -2054.0585 0 -1913.43 14703.698
190 2167.8664 -2054.4793 0 -1911.5678 14412.634
200 2081.1592 -2044.2284 0 -1907.0328 16067.013
210 2193.7422 -2046.2424 0 -1901.6251 17491.305
220 2402.1726 -2058.7802 0 -1900.4225 16445.048
230 2236.7528 -2050.463 0 -1903.0103 15555.164
240 2073.9668 -2040.1169 0 -1903.3955 14943.188
250 2257.4854 -2050.8203 0 -1902.0008 15445.431
260 2315.568 -2051.1362 0 -1898.4877 16359.564
270 2262.0937 -2049.0576 0 -1899.9343 15948.584
280 2309.251 -2049.7917 0 -1897.5597 14754.994
290 2222.9618 -2047.2347 0 -1900.6911 14707.58
300 2150.8078 -2041.3575 0 -1899.5705 16172.518
310 2228.9047 -2040.8171 0 -1893.8817 17426.066
320 2376.2682 -2048.5423 0 -1891.8923 15802.606
330 2320.7227 -2042.4295 0 -1889.4413 16474.996
340 2310.4682 -2042.508 0 -1890.1957 16597.877
350 2466.8374 -2045.3922 0 -1882.7716 17771.513
360 2382.7707 -2044.9519 0 -1887.8733 16757.953
370 2318.9975 -2047.2097 0 -1894.3352 15267.698
380 2227.9435 -2038.9468 0 -1892.0748 15167.633
390 2241.238 -2035.6191 0 -1887.8707 16413.388
400 2298.3869 -2035.5143 0 -1883.9985 17573.361
410 2439.1094 -2041.2185 0 -1880.4259 17417.366
420 2438.0816 -2040.4181 0 -1879.6933 17000.799
430 2419.621 -2039.4524 0 -1879.9446 17277.841
440 2400.3962 -2036.392 0 -1878.1515 17353.749
450 2400.084 -2034.8541 0 -1876.6341 17301.395
460 2443.232 -2038.2591 0 -1877.1947 15880.125
470 2399.563 -2032.3026 0 -1874.117 14524.504
480 2379.1642 -2028.2813 0 -1871.4404 15080.571
490 2257.134 -2030.7105 0 -1881.9142 13267.538
500 2303.4365 -2033.254 0 -1881.4053 13303.626
510 2224.8834 -2029.9027 0 -1883.2324 15142.358
520 2259.6418 -2032.3898 0 -1883.4281 14426.825
530 2244.3528 -2036.563 0 -1888.6093 13611.835
540 2289.2186 -2033.577 0 -1882.6656 14593.524
550 2314.1805 -2030.4002 0 -1877.8432 16550.978
560 2434.1597 -2038.2171 0 -1877.7507 15320.174
570 2356.8023 -2033.9511 0 -1878.5843 15767.645
580 2448.0436 -2037.9988 0 -1876.6172 15958.914
590 2483.692 -2034.8435 0 -1871.1118 16533.816
600 2428.7684 -2032.2828 0 -1872.1719 17139.354
610 2369.1226 -2030.2599 0 -1874.081 15171.807
620 2351.8958 -2032.3817 0 -1877.3384 12759.907
630 2419.4363 -2037.1648 0 -1877.6691 12759.528
640 2306.8968 -2027.1601 0 -1875.0833 13699.543
650 2240.4669 -2023.1048 0 -1875.4073 14586.771
660 2303.5839 -2027.6735 0 -1875.8151 15077.465
670 2379.955 -2030.0505 0 -1873.1575 15633.06
680 2354.1404 -2030.6415 0 -1875.4502 16414.371
690 2427.7365 -2032.9922 0 -1872.9493 17097.223
700 2475.846 -2034.693 0 -1871.4786 18851.309
710 2456.3338 -2031.7442 0 -1869.8161 19487.645
720 2447.4768 -2037.4819 0 -1876.1377 17474.031
730 2435.1585 -2037.6942 0 -1877.162 16882.364
740 2391.3302 -2037.1798 0 -1879.5369 16071.534
750 2326.452 -2029.9922 0 -1876.6263 16117.229
760 2257.6714 -2022.4776 0 -1873.6458 17738.278
770 2371.2269 -2027.8008 0 -1871.4832 18100.791
780 2407.1838 -2030.3917 0 -1871.7037 17026.917
790 2367.9404 -2026.9448 0 -1870.8438 16038.578
800 2374.6123 -2033.0121 0 -1876.4713 14038.371
810 2424.6786 -2036.3506 0 -1876.5093 14206.078
820 2168.9017 -2026.7054 0 -1883.7256 16263.054
830 2323.0047 -2033.1056 0 -1879.967 17703.971
840 2498.7372 -2040.984 0 -1876.2606 17876.907
850 2460.7818 -2036.0467 0 -1873.8254 18545.104
860 2492.3205 -2034.6257 0 -1870.3253 19534.056
870 2575.2601 -2040.6532 0 -1870.8852 18719.18
880 2401.7961 -2030.4479 0 -1872.1151 17576.352
890 2386.7565 -2029.1495 0 -1871.8081 16681.21
900 2331.1129 -2028.8907 0 -1875.2175 14827.322
910 2414.7425 -2029.6198 0 -1870.4335 15192.331
920 2454.6751 -2027.6775 0 -1865.8587 15974.309
930 2428.2206 -2031.2363 0 -1871.1615 16206.415
940 2338.8519 -2027.1405 0 -1872.9572 15790.925
950 2342.8708 -2025.5463 0 -1871.0979 14662.456
960 2446.3658 -2027.9008 0 -1866.6298 16178.407
970 2479.8875 -2029.3424 0 -1865.8616 15827.32
980 2477.0203 -2028.29 0 -1864.9982 14789.439
990 2409.3478 -2024.9793 0 -1866.1486 14519.793
1000 2403.9699 -2022.9475 0 -1864.4714 15470.426
Loop time of 2.32164 on 1 procs for 1000 steps with 511 atoms
Pair time (%) = 2.23572 (96.2993)
Neigh time (%) = 0.0390761 (1.68313)
Comm time (%) = 0.00963187 (0.414874)
Outpt time (%) = 0.000867128 (0.0373499)
Other time (%) = 0.0363419 (1.56536)
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]
# [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 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 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 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 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 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 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 neb_style fire neb_log log.neb
WARNING: Resetting reneighboring criteria during TAD (../tad.cpp:184)
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21
1010 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 0.0570319 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2022.94753371 -2213.26863148 -2213.28029768
Force two-norm initial, final = 70.3784 0.377272
Force max component initial, final = 5.75308 0.037084
Final line search alpha, max atom move = 0.0625 0.00231775
Iterations, force evaluations = 22 50
Pair time (%) = 2.29011 (4015.5)
Neigh time (%) = 0.0404181 (70.8694)
Comm time (%) = 0.0100822 (17.6783)
Outpt time (%) = 0.00100708 (1.76582)
Other time (%) = -2.28459 (-4005.81)
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 = 2
Dangerous builds = 0
Memory usage per processor = 4.12988 Mbytes
Step Temp PotEng pe Press press
1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21
Memory usage per processor = 4.12988 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 0.118441 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.81652 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 0.0539961 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 (%) = 0.166782 (308.878)
Neigh time (%) = 0.00272202 (5.04115)
Comm time (%) = 0.000890493 (1.64918)
Outpt time (%) = 0.000459909 (0.851746)
Other time (%) = -0.116858 (-216.42)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.12988 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 0.118037 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.81652 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 0.0454221 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 (%) = 0.324144 (713.626)
Neigh time (%) = 0.00610423 (13.4389)
Comm time (%) = 0.00174522 (3.84224)
Outpt time (%) = 0.000791788 (1.74318)
Other time (%) = -0.287363 (-632.651)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.12988 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 0.118753 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.81652 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 0.0433619 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 (%) = 0.480195 (1107.41)
Neigh time (%) = 0.00953317 (21.9851)
Comm time (%) = 0.00255561 (5.89367)
Outpt time (%) = 0.00112486 (2.59412)
Other time (%) = -0.450047 (-1037.89)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
1150 0 -2213.2803 -2213.2803 -3389.767 3389.767
1160 0.011753813 -2213.281 -2213.281 -3389.6312 3389.6312
1170 0.12304252 -2213.2869 -2213.2869 -3388.0956 3388.0956
1180 0.33223718 -2213.3086 -2213.3086 -3384.2416 3384.2416
1190 0.65425525 -2213.3341 -2213.3341 -3379.3138 3379.3138
1200 0.042619161 -2213.3364 -2213.3364 -3383.0077 3383.0077
1210 0.0029644852 -2213.3367 -2213.3367 -3383.3915 3383.3915
1220 0.0062519493 -2213.3369 -2213.3369 -3383.3278 3383.3278
1230 0.006508873 -2213.3372 -2213.3372 -3383.2991 3383.2991
1240 0.0022483562 -2213.3372 -2213.3372 -3383.4582 3383.4582
1250 0.0011092462 -2213.3371 -2213.3371 -3383.4671 3383.4671
1260 2.2730289e-05 -2213.3373 -2213.3373 -3383.3863 3383.3863
1270 0.00017039247 -2213.3374 -2213.3374 -3383.4005 3383.4005
1280 7.4239992e-07 -2213.3374 -2213.3374 -3383.3842 3383.3842
1290 9.0734985e-06 -2213.3374 -2213.3374 -3383.3946 3383.3946
1300 4.2897874e-06 -2213.3374 -2213.3374 -3383.3952 3383.3952
1310 2.9630256e-05 -2213.3374 -2213.3374 -3383.3941 3383.3941
1320 7.3005461e-08 -2213.3374 -2213.3374 -3383.3948 3383.3948
1330 4.0385361e-06 -2213.3374 -2213.3374 -3383.3947 3383.3947
1340 2.4572757e-05 -2213.3374 -2213.3374 -3383.3945 3383.3945
1350 6.7568134e-08 -2213.3374 -2213.3374 -3383.3946 3383.3946
Loop time of 0.207191 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2213.28029768 -2213.33738883 -2213.33738883
Force two-norm initial, final = 0.377272 0.000561512
Force max component initial, final = 0.037084 3.63229e-05
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.17484 (84.386)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00161266 (0.778346)
Outpt time (%) = 0.00133467 (0.644172)
Other time (%) = 0.0294034 (14.1915)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
1350 0 -2213.3374 -2213.3374 -3383.3946 3383.3946
1360 2.6226543e-08 -2213.3374 -2213.3374 -3383.3946 3383.3946
1365 1.0700739e-07 -2213.3374 -2213.3374 -3383.3946 3383.3946
Loop time of 0.016247 on 1 procs for 15 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738883 -2213.33738884 -2213.33738884
Force two-norm initial, final = 0.000561512 0.000555431
Force max component initial, final = 3.63229e-05 3.58148e-05
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 15 15
Pair time (%) = 0.0139978 (86.156)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0001297 (0.798298)
Outpt time (%) = 6.60419e-05 (0.406486)
Other time (%) = 0.0020535 (12.6392)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 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 0.118029 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.31244 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 0.0499721 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 (%) = 0.176542 (353.281)
Neigh time (%) = 0.0027318 (5.46666)
Comm time (%) = 0.00100565 (2.01242)
Outpt time (%) = 0.000395298 (0.791038)
Other time (%) = -0.130702 (-261.551)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 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 0.117202 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.31244 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 0.0500319 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 (%) = 0.339039 (677.645)
Neigh time (%) = 0.00478482 (9.56354)
Comm time (%) = 0.00185061 (3.69885)
Outpt time (%) = 0.000720263 (1.43961)
Other time (%) = -0.296362 (-592.347)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 4.62579 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 0.120166 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.31244 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 0.0591319 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 (%) = 0.511763 (865.46)
Neigh time (%) = 0.00830078 (14.0377)
Comm time (%) = 0.00282788 (4.78233)
Outpt time (%) = 0.0011034 (1.866)
Other time (%) = -0.464863 (-786.147)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 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 0.121557 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.31244 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 0.0575321 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 (%) = 0.684315 (1189.45)
Neigh time (%) = 0.0118139 (20.5344)
Comm time (%) = 0.00383329 (6.66288)
Outpt time (%) = 0.00143623 (2.4964)
Other time (%) = -0.643866 (-1119.14)
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 = 2
Dangerous builds = 0
Memory usage per processor = 4.62579 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 0.120219 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.31244 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 0.045146 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 (%) = 0.843501 (1868.39)
Neigh time (%) = 0.01527 (33.8236)
Comm time (%) = 0.00471044 (10.4338)
Outpt time (%) = 0.00176954 (3.9196)
Other time (%) = -0.820105 (-1816.56)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 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 = 4.62579 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 0.121606 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.31244 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 0.0633309 on 1 procs for 26 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2028.12374332 -2213.30314048 -2213.32054972
Force two-norm initial, final = 68.546 0.355936
Force max component initial, final = 5.95446 0.0457529
Final line search alpha, max atom move = 0.0806527 0.0036901
Iterations, force evaluations = 26 54
Pair time (%) = 1.02111 (1612.33)
Neigh time (%) = 0.0194538 (30.7177)
Comm time (%) = 0.00571895 (9.03026)
Outpt time (%) = 0.00209737 (3.31176)
Other time (%) = -0.985045 (-1555.39)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 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 0.122073 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.31244 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 0.0559292 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2032.09294403 -2213.28651282 -2213.29624754
Force two-norm initial, final = 71.5021 0.394527
Force max component initial, final = 6.93406 0.0395161
Final line search alpha, max atom move = 0.0625 0.00246975
Iterations, force evaluations = 21 49
Pair time (%) = 1.19339 (2133.75)
Neigh time (%) = 0.0223036 (39.8783)
Comm time (%) = 0.00663447 (11.8623)
Outpt time (%) = 0.00242853 (4.34215)
Other time (%) = -1.16882 (-2089.83)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 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 = 4.62579 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 0.121581 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.31244 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 0.0424328 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2022.37445008 -2213.21878408 -2213.23675492
Force two-norm initial, final = 71.9734 0.469509
Force max component initial, final = 5.93253 0.0569166
Final line search alpha, max atom move = 0.0415942 0.0023674
Iterations, force evaluations = 20 33
Pair time (%) = 1.35132 (3184.62)
Neigh time (%) = 0.0257266 (60.629)
Comm time (%) = 0.00748396 (17.6372)
Outpt time (%) = 0.00275826 (6.50031)
Other time (%) = -1.34486 (-3169.39)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
1550 0 -2213.2803 -2213.2803 -3389.767 3389.767
1560 0.011225085 -2213.281 -2213.281 -3389.6356 3389.6356
1570 0.11088024 -2213.2864 -2213.2864 -3388.2518 3388.2518
1580 0.40351965 -2213.3093 -2213.3093 -3383.6926 3383.6926
1590 0.17049257 -2213.3345 -2213.3345 -3382.4277 3382.4277
1600 0.00024052555 -2213.3351 -2213.3351 -3383.6419 3383.6419
1610 0.0061014702 -2213.3355 -2213.3355 -3383.5156 3383.5156
1620 0.020044985 -2213.3366 -2213.3366 -3383.296 3383.296
1630 0.00022767171 -2213.3367 -2213.3367 -3383.4963 3383.4963
1640 0.0019212049 -2213.3369 -2213.3369 -3383.3948 3383.3948
1650 0.00022233214 -2213.3372 -2213.3372 -3383.3675 3383.3675
1660 0.00015606896 -2213.3372 -2213.3372 -3383.4207 3383.4207
1670 0.0012594108 -2213.3373 -2213.3373 -3383.4149 3383.4149
1680 0.00085178648 -2213.3374 -2213.3374 -3383.4023 3383.4023
Loop time of 0.131218 on 1 procs for 130 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.28029768 -2213.33735983 -2213.33737319
Force two-norm initial, final = 0.377272 0.00817605
Force max component initial, final = 0.037084 0.000666828
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 130 130
Pair time (%) = 0.116199 (88.5542)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00118136 (0.900307)
Outpt time (%) = 0.000808954 (0.616497)
Other time (%) = 0.0130286 (9.92899)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
1680 0 -2213.3374 -2213.3374 -3383.4081 3383.4081
1681 4.3584847e-08 -2213.3374 -2213.3374 -3383.4081 3383.4081
Loop time of 0.0021472 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737319 -2213.33737319 -2213.33737319
Force two-norm initial, final = 0.00817605 0.00817605
Force max component initial, final = 0.000666828 0.000666828
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00185323 (86.3091)
Neigh time (%) = 0 (0)
Comm time (%) = 1.7643e-05 (0.821674)
Outpt time (%) = 0 (0)
Other time (%) = 0.000276327 (12.8692)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 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 0.120472 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.80835 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 0.047574 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 (%) = 0.163068 (342.766)
Neigh time (%) = 0.00408411 (8.58474)
Comm time (%) = 0.000888586 (1.8678)
Outpt time (%) = 0.000332117 (0.698106)
Other time (%) = -0.120798 (-253.917)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 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 0.120112 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.80835 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 0.0483291 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 (%) = 0.324618 (671.682)
Neigh time (%) = 0.00816536 (16.8953)
Comm time (%) = 0.00180674 (3.7384)
Outpt time (%) = 0.00066781 (1.3818)
Other time (%) = -0.286929 (-593.697)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 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 0.119516 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.80835 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 0.0733671 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 (%) = 0.510692 (696.078)
Neigh time (%) = 0.0116563 (15.8876)
Comm time (%) = 0.00290775 (3.96329)
Outpt time (%) = 0.000997543 (1.35966)
Other time (%) = -0.452887 (-617.288)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 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 0.122304 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.80835 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 0.0490618 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 (%) = 0.675791 (1377.43)
Neigh time (%) = 0.0150752 (30.727)
Comm time (%) = 0.00383496 (7.8166)
Outpt time (%) = 0.00137639 (2.80542)
Other time (%) = -0.647016 (-1318.78)
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 = 2
Dangerous builds = 0
Memory usage per processor = 5.1217 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 0.120873 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.80835 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 0.0535469 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 (%) = 0.843852 (1575.91)
Neigh time (%) = 0.0185926 (34.7221)
Comm time (%) = 0.00474501 (8.8614)
Outpt time (%) = 0.00171041 (3.19424)
Other time (%) = -0.815353 (-1522.69)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.1217 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 0.120122 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.80835 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 0.060416 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2021.74913752 -2213.25478708 -2213.26656047
Force two-norm initial, final = 69.7667 0.525739
Force max component initial, final = 5.72779 0.0674755
Final line search alpha, max atom move = 0.0504634 0.00340504
Iterations, force evaluations = 23 54
Pair time (%) = 1.01867 (1686.09)
Neigh time (%) = 0.0213628 (35.3595)
Comm time (%) = 0.00570941 (9.45016)
Outpt time (%) = 0.00204349 (3.38236)
Other time (%) = -0.98737 (-1634.29)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 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 = 5.1217 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 0.120324 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.80835 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 0.0465879 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.54874146 -2213.27793659 -2213.29830868
Force two-norm initial, final = 70.348 0.511197
Force max component initial, final = 6.72633 0.0814856
Final line search alpha, max atom move = 0.067995 0.00554061
Iterations, force evaluations = 22 38
Pair time (%) = 1.17947 (2531.72)
Neigh time (%) = 0.02476 (53.1468)
Comm time (%) = 0.00655675 (14.0739)
Outpt time (%) = 0.00237346 (5.09457)
Other time (%) = -1.16658 (-2504.03)
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 = 3
Dangerous builds = 0
Memory usage per processor = 5.1217 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 0.120124 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.80835 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 0.0572221 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 -2210.32008703
Force two-norm initial, final = 68.0079 0.420868
Force max component initial, final = 5.77343 0.164469
Final line search alpha, max atom move = 0.0625 0.0102793
Iterations, force evaluations = 25 47
Pair time (%) = 1.34973 (2358.75)
Neigh time (%) = 0.028903 (50.5102)
Comm time (%) = 0.00754857 (13.1917)
Outpt time (%) = 0.00270343 (4.72445)
Other time (%) = -1.33166 (-2327.18)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
1950 0 -2213.2803 -2213.2803 -3389.767 3389.767
1960 0.011654751 -2213.281 -2213.281 -3389.632 3389.632
1970 0.12716324 -2213.2869 -2213.2869 -3388.0686 3388.0686
1980 0.012767737 -2213.2941 -2213.2941 -3388.0209 3388.0209
1990 0.00033351225 -2213.302 -2213.302 -3387.3691 3387.3691
2000 0.071924562 -2213.3053 -2213.3053 -3386.4054 3386.4054
2010 0.0019341187 -2213.3196 -2213.3196 -3385.3741 3385.3741
2020 0.08065017 -2213.325 -2213.325 -3384.1445 3384.1445
2030 8.3144911e-05 -2213.3285 -2213.3285 -3384.3429 3384.3429
2040 0.015324006 -2213.3293 -2213.3293 -3384.1629 3384.1629
2050 0.072802427 -2213.3342 -2213.3342 -3383.1997 3383.1997
2060 0.00014424978 -2213.3371 -2213.3371 -3383.3067 3383.3067
2070 9.3608387e-05 -2213.3372 -2213.3372 -3383.4289 3383.4289
2080 7.2375298e-06 -2213.3373 -2213.3373 -3383.4044 3383.4044
2090 0.0001880095 -2213.3373 -2213.3373 -3383.4069 3383.4069
2100 0.00085004445 -2213.3373 -2213.3373 -3383.3885 3383.3885
2110 3.8329648e-06 -2213.3373 -2213.3373 -3383.4006 3383.4006
2120 0.00010525328 -2213.3374 -2213.3374 -3383.3965 3383.3965
2130 0.00041636474 -2213.3374 -2213.3374 -3383.3896 3383.3896
2134 6.4460006e-06 -2213.3374 -2213.3374 -3383.3961 3383.3961
Loop time of 0.186847 on 1 procs for 184 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.28029768 -2213.33738387 -2213.33738402
Force two-norm initial, final = 0.377272 0.00247928
Force max component initial, final = 0.037084 0.000167935
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 184 184
Pair time (%) = 0.166816 (89.2793)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00172901 (0.925362)
Outpt time (%) = 0.00122881 (0.657655)
Other time (%) = 0.0170734 (9.13763)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2134 0 -2213.3374 -2213.3374 -3383.3961 3383.3961
2135 4.0077351e-09 -2213.3374 -2213.3374 -3383.3961 3383.3961
Loop time of 0.00218892 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738402 -2213.33738402 -2213.33738402
Force two-norm initial, final = 0.00247928 0.00247928
Force max component initial, final = 0.000167935 0.000167935
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00193501 (88.4)
Neigh time (%) = 0 (0)
Comm time (%) = 1.54972e-05 (0.707984)
Outpt time (%) = 0 (0)
Other time (%) = 0.000238419 (10.8921)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 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 0.124035 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.30426 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 0.0621419 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2022.12839513 -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 (%) = 0.182332 (293.412)
Neigh time (%) = 0.0027349 (4.40106)
Comm time (%) = 0.00102282 (1.64594)
Outpt time (%) = 0.000335932 (0.540588)
Other time (%) = -0.124283 (-199.999)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.61761 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 0.123366 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.30426 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 0.0520971 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.87495582 -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 (%) = 0.352005 (675.67)
Neigh time (%) = 0.0056119 (10.772)
Comm time (%) = 0.00203657 (3.90919)
Outpt time (%) = 0.000671148 (1.28826)
Other time (%) = -0.308227 (-591.64)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 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 0.123195 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.30426 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 0.053688 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 (%) = 0.522332 (972.902)
Neigh time (%) = 0.00926661 (17.2601)
Comm time (%) = 0.00301218 (5.61052)
Outpt time (%) = 0.00100112 (1.8647)
Other time (%) = -0.481924 (-897.637)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 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 0.123061 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.30426 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 0.0576921 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 (%) = 0.697081 (1208.28)
Neigh time (%) = 0.0122397 (21.2156)
Comm time (%) = 0.00393391 (6.8188)
Outpt time (%) = 0.00140429 (2.43411)
Other time (%) = -0.656967 (-1138.75)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 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 0.122464 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.30426 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 0.0542099 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 (%) = 0.867225 (1599.75)
Neigh time (%) = 0.0158129 (29.1697)
Comm time (%) = 0.00489664 (9.03273)
Outpt time (%) = 0.00178838 (3.29898)
Other time (%) = -0.835513 (-1541.25)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.61761 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 0.120939 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.30426 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 0.0608411 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 0.54441
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 (%) = 1.04248 (1713.45)
Neigh time (%) = 0.019284 (31.6957)
Comm time (%) = 0.00590277 (9.70194)
Outpt time (%) = 0.00211835 (3.48177)
Other time (%) = -1.00894 (-1658.33)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.61761 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 0.121195 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.30426 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 0.0467689 on 1 procs for 19 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2036.57712767 -2213.24687627 -2213.26670703
Force two-norm initial, final = 70.4509 0.398542
Force max component initial, final = 6.75559 0.0464079
Final line search alpha, max atom move = 0.0481053 0.00223247
Iterations, force evaluations = 19 41
Pair time (%) = 1.20483 (2576.14)
Neigh time (%) = 0.0221701 (47.4034)
Comm time (%) = 0.00675845 (14.4507)
Outpt time (%) = 0.00245047 (5.23952)
Other time (%) = -1.18944 (-2543.24)
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: 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 = 5.61761 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 0.119543 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.30426 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 0.0565991 on 1 procs for 24 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.94246229 -2213.30179504 -2213.32344578
Force two-norm initial, final = 70.9346 0.528632
Force max component initial, final = 5.77336 0.0645645
Final line search alpha, max atom move = 0.0836099 0.00539824
Iterations, force evaluations = 24 49
Pair time (%) = 1.3753 (2429.89)
Neigh time (%) = 0.0249419 (44.0677)
Comm time (%) = 0.00770307 (13.6099)
Outpt time (%) = 0.00277948 (4.91082)
Other time (%) = -1.35412 (-2392.48)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 6.11352 Mbytes
Step Temp PotEng pe Press press
2350 0 -2213.2803 -2213.2803 -3389.767 3389.767
2360 0.011258176 -2213.281 -2213.281 -3389.6354 3389.6354
2370 0.12120149 -2213.2865 -2213.2865 -3388.1637 3388.1637
2380 0.38292795 -2213.3094 -2213.3094 -3383.8214 3383.8214
2390 0.00025746149 -2213.3247 -2213.3247 -3384.5423 3384.5423
2400 0.031632852 -2213.3265 -2213.3265 -3384.2485 3384.2485
2410 0.11170186 -2213.3336 -2213.3336 -3382.9476 3382.9476
2420 0.0024446708 -2213.3343 -2213.3343 -3383.7436 3383.7436
2430 0.01731123 -2213.3353 -2213.3353 -3383.5272 3383.5272
2440 0.0031648813 -2213.3364 -2213.3364 -3383.48 3383.48
2450 0.0018420515 -2213.3365 -2213.3365 -3383.4393 3383.4393
2460 0.007361297 -2213.3369 -2213.3369 -3383.4329 3383.4329
2470 0.00014136844 -2213.3371 -2213.3371 -3383.4739 3383.4739
2480 0.00089641702 -2213.3372 -2213.3372 -3383.3753 3383.3753
2490 0.00032120119 -2213.3372 -2213.3372 -3383.3984 3383.3984
2500 0.0015812701 -2213.3373 -2213.3373 -3383.4113 3383.4113
2505 0.00022813831 -2213.3373 -2213.3373 -3383.4004 3383.4004
Loop time of 0.1545 on 1 procs for 155 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.28029768 -2213.33732844 -2213.33733101
Force two-norm initial, final = 0.377272 0.00827545
Force max component initial, final = 0.037084 0.000648903
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 155 155
Pair time (%) = 0.137591 (89.0556)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00127792 (0.827135)
Outpt time (%) = 0.000998497 (0.646276)
Other time (%) = 0.0146327 (9.471)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 6.11352 Mbytes
Step Temp PotEng pe Press press
2505 0 -2213.3373 -2213.3373 -3383.402 3383.402
2506 4.465108e-08 -2213.3373 -2213.3373 -3383.402 3383.402
Loop time of 0.00214505 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33733101 -2213.33733101 -2213.33733101
Force two-norm initial, final = 0.00827545 0.00827545
Force max component initial, final = 0.000648903 0.000648903
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00187802 (87.5514)
Neigh time (%) = 0 (0)
Comm time (%) = 1.71661e-05 (0.800267)
Outpt time (%) = 0 (0)
Other time (%) = 0.000249863 (11.6483)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 6.11352 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 0.121479 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.80017 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 0.0463002 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 (%) = 0.163441 (353.004)
Neigh time (%) = 0.00349379 (7.54595)
Comm time (%) = 0.00085187 (1.83988)
Outpt time (%) = 0.000381231 (0.823391)
Other time (%) = -0.121868 (-263.213)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.11352 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 0.121124 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.80017 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 0.0534401 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 (%) = 0.331525 (620.367)
Neigh time (%) = 0.00705266 (13.1973)
Comm time (%) = 0.0018146 (3.39558)
Outpt time (%) = 0.000710487 (1.3295)
Other time (%) = -0.287662 (-538.289)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.11352 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 0.122926 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.80017 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 0.0563269 on 1 procs for 24 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2022.16465785 -2213.25972632 -2213.27515935
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 0.00327013
Iterations, force evaluations = 24 46
Pair time (%) = 0.504399 (895.485)
Neigh time (%) = 0.0105507 (18.7313)
Comm time (%) = 0.0027287 (4.8444)
Outpt time (%) = 0.00104356 (1.85268)
Other time (%) = -0.462395 (-820.913)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 6.11352 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 0.123909 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.80017 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 0.0632029 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 (%) = 0.685738 (1084.98)
Neigh time (%) = 0.0133567 (21.133)
Comm time (%) = 0.0036819 (5.82552)
Outpt time (%) = 0.00138068 (2.18452)
Other time (%) = -0.640954 (-1014.12)
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 = 2
Dangerous builds = 0
Memory usage per processor = 6.11352 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 0.123591 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.80017 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 0.0619729 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 (%) = 0.864785 (1395.43)
Neigh time (%) = 0.0167978 (27.1051)
Comm time (%) = 0.00467086 (7.53694)
Outpt time (%) = 0.00171924 (2.77418)
Other time (%) = -0.826 (-1332.84)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 6.11352 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 0.121567 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.80017 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 0.0567789 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2015.61862595 -2213.30411306 -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 (%) = 1.03603 (1824.67)
Neigh time (%) = 0.0209839 (36.9573)
Comm time (%) = 0.00562 (9.89805)
Outpt time (%) = 0.0020504 (3.6112)
Other time (%) = -1.0079 (-1775.14)
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 = 3
Dangerous builds = 0
Memory usage per processor = 6.11352 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 0.121184 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.80017 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 0.0536439 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2022.79560195 -2213.23469405 -2213.255742
Force two-norm initial, final = 69.9402 0.489314
Force max component initial, final = 7.23275 0.0613981
Final line search alpha, max atom move = 0.110569 0.00678872
Iterations, force evaluations = 23 47
Pair time (%) = 1.20522 (2246.69)
Neigh time (%) = 0.0237997 (44.366)
Comm time (%) = 0.0065155 (12.1458)
Outpt time (%) = 0.00238347 (4.44313)
Other time (%) = -1.18427 (-2207.65)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.11352 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 0.118187 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.80017 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 0.047591 on 1 procs for 24 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2028.63923407 -2213.27737528 -2213.2920533
Force two-norm initial, final = 67.8626 0.537821
Force max component initial, final = 5.9159 0.0716172
Final line search alpha, max atom move = 0.0625 0.00447608
Iterations, force evaluations = 24 39
Pair time (%) = 1.36418 (2866.47)
Neigh time (%) = 0.0278735 (58.5689)
Comm time (%) = 0.00738907 (15.5262)
Outpt time (%) = 0.00271058 (5.69558)
Other time (%) = -1.35457 (-2846.26)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 6.11352 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 0.122947 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.80017 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 0.0516119 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2030.94467388 -2210.26025243 -2210.27913224
Force two-norm initial, final = 66.6779 0.825084
Force max component initial, final = 5.8678 0.110945
Final line search alpha, max atom move = 0.0431632 0.00478874
Iterations, force evaluations = 20 39
Pair time (%) = 1.53313 (2970.49)
Neigh time (%) = 0.0306935 (59.4699)
Comm time (%) = 0.00822783 (15.9417)
Outpt time (%) = 0.00313354 (6.07134)
Other time (%) = -1.52357 (-2951.97)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 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 = 6.60943 Mbytes
Step Temp PotEng pe Press press
2800 0 -2213.2803 -2213.2803 -3389.767 3389.767
2810 0.011752955 -2213.281 -2213.281 -3389.6312 3389.6312
2820 0.12867384 -2213.287 -2213.287 -3388.0447 3388.0447
2830 0.012854471 -2213.2942 -2213.2942 -3388.0137 3388.0137
2840 0.1890294 -2213.3039 -2213.3039 -3385.8374 3385.8374
2850 0.023248512 -2213.3152 -2213.3152 -3385.6114 3385.6114
2860 0.0033638006 -2213.3222 -2213.3222 -3385.0562 3385.0562
2870 0.076301048 -2213.3271 -2213.3271 -3383.9559 3383.9559
2880 5.7913426e-05 -2213.3321 -2213.3321 -3383.9319 3383.9319
2890 0.0099233616 -2213.3327 -2213.3327 -3383.8458 3383.8458
2900 7.892685e-05 -2213.3354 -2213.3354 -3383.6298 3383.6298
2910 0.00095222479 -2213.3355 -2213.3355 -3383.5935 3383.5935
2920 0.011234532 -2213.3361 -2213.3361 -3383.4508 3383.4508
2930 1.8292775e-05 -2213.3374 -2213.3374 -3383.405 3383.405
2940 6.8471592e-05 -2213.3374 -2213.3374 -3383.3974 3383.3974
2950 4.8313723e-06 -2213.3374 -2213.3374 -3383.3958 3383.3958
2956 5.1380568e-05 -2213.3374 -2213.3374 -3383.3949 3383.3949
Loop time of 0.158586 on 1 procs for 156 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.28029768 -2213.33737471 -2213.33737545
Force two-norm initial, final = 0.377272 0.00399762
Force max component initial, final = 0.037084 0.000252683
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 156 156
Pair time (%) = 0.140926 (88.8643)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00139141 (0.877386)
Outpt time (%) = 0.00109601 (0.691114)
Other time (%) = 0.0151722 (9.5672)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 6.60943 Mbytes
Step Temp PotEng pe Press press
2956 0 -2213.3374 -2213.3374 -3383.3952 3383.3952
2957 1.0419608e-08 -2213.3374 -2213.3374 -3383.3952 3383.3952
Loop time of 0.00216699 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737545 -2213.33737545 -2213.33737545
Force two-norm initial, final = 0.00399762 0.00399762
Force max component initial, final = 0.000252683 0.000252683
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00195622 (90.274)
Neigh time (%) = 0 (0)
Comm time (%) = 1.69277e-05 (0.781164)
Outpt time (%) = 0 (0)
Other time (%) = 0.000193834 (8.94488)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 6.60943 Mbytes
Step Temp PotEng pe Press press
1550 2332.3338 -2022.3745 -2022.3745 17051.483 -17051.483
Memory usage per processor = 4.12988 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 0.122563 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.81652 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 0.0503118 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 (%) = 0.168508 (334.927)
Neigh time (%) = 0.00350666 (6.96986)
Comm time (%) = 0.000902653 (1.79412)
Outpt time (%) = 0.000331879 (0.659644)
Other time (%) = -0.122937 (-244.351)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
1600 0 -2213.2368 -2213.2368 -3396.2547 3396.2547
1610 0.017426182 -2213.2378 -2213.2378 -3395.5098 3395.5098
1620 0.16800643 -2213.2466 -2213.2466 -3389.7197 3389.7197
1630 0.76594812 -2213.2881 -2213.2881 -3385.6983 3385.6983
1640 0.047652996 -2213.3224 -2213.3224 -3375.685 3375.685
1650 0.09050485 -2213.3341 -2213.3341 -3381.9801 3381.9801
1660 0.016542622 -2213.3351 -2213.3351 -3383.9133 3383.9133
1670 0.00041862427 -2213.3362 -2213.3362 -3382.7124 3382.7124
1680 0.0002621982 -2213.3366 -2213.3366 -3383.8921 3383.8921
1690 0.0026675758 -2213.3368 -2213.3368 -3383.4987 3383.4987
1700 0.0086263547 -2213.3372 -2213.3372 -3382.9647 3382.9647
1710 7.7524358e-05 -2213.3373 -2213.3373 -3383.3464 3383.3464
1719 0.00042646662 -2213.3374 -2213.3374 -3383.3525 3383.3525
Loop time of 0.119255 on 1 procs for 119 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.23675492 -2213.33735752 -2213.33736259
Force two-norm initial, final = 0.469509 0.00815464
Force max component initial, final = 0.0569166 0.00143622
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 119 119
Pair time (%) = 0.108843 (91.269)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000975847 (0.818286)
Outpt time (%) = 0.000762224 (0.639155)
Other time (%) = 0.00867414 (7.27361)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
1719 0 -2213.3374 -2213.3374 -3383.3554 3383.3554
1720 4.3356872e-08 -2213.3374 -2213.3374 -3383.3554 3383.3554
1730 6.8917733e-06 -2213.3374 -2213.3374 -3383.3557 3383.3557
1740 6.2656409e-05 -2213.3374 -2213.3374 -3383.3591 3383.3591
1750 0.0002601876 -2213.3374 -2213.3374 -3383.3817 3383.3817
1760 8.9114373e-06 -2213.3374 -2213.3374 -3383.4012 3383.4012
1770 3.3146225e-07 -2213.3374 -2213.3374 -3383.3951 3383.3951
1780 5.5896718e-06 -2213.3374 -2213.3374 -3383.3945 3383.3945
1790 2.0648933e-07 -2213.3374 -2213.3374 -3383.3938 3383.3938
1800 1.0238943e-06 -2213.3374 -2213.3374 -3383.3948 3383.3948
1810 3.5345958e-08 -2213.3374 -2213.3374 -3383.3946 3383.3946
1820 2.275962e-08 -2213.3374 -2213.3374 -3383.3947 3383.3947
1830 3.1709755e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946
1840 3.0546117e-08 -2213.3374 -2213.3374 -3383.3946 3383.3946
1850 1.3722752e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946
1860 3.39666e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946
1870 2.8351826e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946
1880 1.0673354e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946
1890 1.2525459e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946
1900 5.1453158e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946
1910 1.7331577e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946
1919 4.1246601e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946
Loop time of 0.200055 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2213.33736259 -2213.3373891 -2213.3373891
Force two-norm initial, final = 0.00815464 2.09587e-06
Force max component initial, final = 0.00143622 3.05201e-07
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.181034 (90.492)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00173712 (0.868321)
Outpt time (%) = 0.00183821 (0.918851)
Other time (%) = 0.0154459 (7.72086)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
1600 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1610 2395.4954 -2027.8284 -2027.8284 15318.247 -15318.247
1620 2410.4867 -2029.0822 -2029.0822 14916.579 -14916.579
1630 2410.4073 -2029.2896 -2029.2896 13799.243 -13799.243
1640 2373.75 -2027.0391 -2027.0391 13445.864 -13445.864
1650 2367.6754 -2026.7338 -2026.7338 14253.354 -14253.354
Loop time of 0.123259 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.31244 Mbytes
Step Temp PotEng pe Press press
1650 2367.6754 -2026.7338 -2026.7338 14253.354 -14253.354
1674 2367.6754 -2213.3239 -2213.3239 12875.176 -12875.176
Loop time of 0.058691 on 1 procs for 24 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.73378442 -2213.31685126 -2213.32390268
Force two-norm initial, final = 69.2699 0.312392
Force max component initial, final = 7.14375 0.0388694
Final line search alpha, max atom move = 0.0625 0.00242934
Iterations, force evaluations = 24 51
Pair time (%) = 0.356254 (606.998)
Neigh time (%) = 0.00358009 (6.0999)
Comm time (%) = 0.00278473 (4.74473)
Outpt time (%) = 0.00217795 (3.71088)
Other time (%) = -0.306105 (-521.554)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
1650 0 -2213.2368 -2213.2368 -3396.2547 3396.2547
1660 0.017579385 -2213.2378 -2213.2378 -3395.5071 3395.5071
1670 0.19482795 -2213.2471 -2213.2471 -3389.4162 3389.4162
1680 0.69832112 -2213.2877 -2213.2877 -3386.3414 3386.3414
1690 0.16154817 -2213.3315 -2213.3315 -3384.9244 3384.9244
1700 0.00031080909 -2213.3326 -2213.3326 -3385.0201 3385.0201
1710 0.011142265 -2213.3333 -2213.3333 -3383.5239 3383.5239
1720 0.041858022 -2213.3357 -2213.3357 -3383.9188 3383.9188
1730 0.00023137984 -2213.3361 -2213.3361 -3383.6934 3383.6934
1740 0.003876943 -2213.3364 -2213.3364 -3383.4433 3383.4433
1750 0.015377605 -2213.3372 -2213.3372 -3383.5322 3383.5322
1760 0.0003115106 -2213.3373 -2213.3373 -3383.3849 3383.3849
1770 6.5205208e-05 -2213.3373 -2213.3373 -3383.4026 3383.4026
1778 0.00037299995 -2213.3373 -2213.3373 -3383.3843 3383.3843
Loop time of 0.129141 on 1 procs for 128 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.23675492 -2213.33730558 -2213.33730989
Force two-norm initial, final = 0.469509 0.00995142
Force max component initial, final = 0.0569166 0.000844235
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 128 128
Pair time (%) = 0.115477 (89.4193)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00103378 (0.800507)
Outpt time (%) = 0.000802755 (0.621611)
Other time (%) = 0.0118275 (9.15856)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
1778 0 -2213.3373 -2213.3373 -3383.3868 3383.3868
1779 6.4568239e-08 -2213.3373 -2213.3373 -3383.3868 3383.3868
Loop time of 0.00214696 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33730989 -2213.33730989 -2213.33730989
Force two-norm initial, final = 0.00995142 0.00995142
Force max component initial, final = 0.000844235 0.000844235
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.0018611 (86.6852)
Neigh time (%) = 0 (0)
Comm time (%) = 1.40667e-05 (0.655192)
Outpt time (%) = 0 (0)
Other time (%) = 0.000271797 (12.6596)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
1650 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1660 2399.0215 -2027.7867 -2027.7867 15349.838 -15349.838
1670 2414.985 -2028.8963 -2028.8963 14973.949 -14973.949
1680 2415.598 -2028.9999 -2028.9999 13861.855 -13861.855
1690 2379.4271 -2026.6832 -2026.6832 13499.579 -13499.579
1700 2372.6321 -2026.2702 -2026.2702 14300.895 -14300.895
Loop time of 0.120809 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.80835 Mbytes
Step Temp PotEng pe Press press
1700 2372.6321 -2026.2702 -2026.2702 14300.895 -14300.895
1720 2372.6321 -2213.2886 -2213.2886 12900.497 -12900.497
Loop time of 0.042541 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.27016518 -2213.27096503 -2213.28864614
Force two-norm initial, final = 69.3408 0.451586
Force max component initial, final = 7.15351 0.0517507
Final line search alpha, max atom move = 0.0625 0.00323442
Iterations, force evaluations = 20 34
Pair time (%) = 0.159159 (374.13)
Neigh time (%) = 0.00341058 (8.01715)
Comm time (%) = 0.00083971 (1.97388)
Outpt time (%) = 0.000335217 (0.787984)
Other time (%) = -0.121203 (-284.909)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
1700 0 -2213.2368 -2213.2368 -3396.2547 3396.2547
1710 0.017534899 -2213.2378 -2213.2378 -3395.5079 3395.5079
1720 0.18336973 -2213.2469 -2213.2469 -3389.5366 3389.5366
1730 0.73992867 -2213.2879 -2213.2879 -3385.919 3385.919
1740 0.17466594 -2213.3321 -2213.3321 -3385.1182 3385.1182
1750 0.00029942149 -2213.3332 -2213.3332 -3385.0593 3385.0593
1760 0.0099421148 -2213.3338 -2213.3338 -3383.4837 3383.4837
1770 0.042687942 -2213.3361 -2213.3361 -3383.5216 3383.5216
1780 0.00021064565 -2213.3364 -2213.3364 -3383.711 3383.711
1790 0.0031498677 -2213.3366 -2213.3366 -3383.3792 3383.3792
1800 0.012247264 -2213.3372 -2213.3372 -3383.6157 3383.6157
1810 0.00032716353 -2213.3373 -2213.3373 -3383.3781 3383.3781
1820 9.4622521e-05 -2213.3373 -2213.3373 -3383.4156 3383.4156
1829 0.00038279183 -2213.3373 -2213.3373 -3383.3823 3383.3823
Loop time of 0.132431 on 1 procs for 129 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.23675492 -2213.33732693 -2213.33733115
Force two-norm initial, final = 0.469509 0.00843394
Force max component initial, final = 0.0569166 0.000799579
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 129 129
Pair time (%) = 0.11781 (88.9597)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00104952 (0.792502)
Outpt time (%) = 0.000808716 (0.610669)
Other time (%) = 0.0127625 (9.63713)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
1829 0 -2213.3373 -2213.3373 -3383.3849 3383.3849
1830 4.6377813e-08 -2213.3373 -2213.3373 -3383.3849 3383.3849
Loop time of 0.00229216 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33733115 -2213.33733115 -2213.33733115
Force two-norm initial, final = 0.00843394 0.00843394
Force max component initial, final = 0.000799579 0.000799579
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00205302 (89.5673)
Neigh time (%) = 0 (0)
Comm time (%) = 1.57356e-05 (0.686499)
Outpt time (%) = 0 (0)
Other time (%) = 0.000223398 (9.7462)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
1600 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232
Memory usage per processor = 4.12988 Mbytes
Step Temp PotEng pe Press press
1600 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232
1610 2288.1726 -2021.8028 -2021.8028 16400.991 -16400.991
1620 2434.8559 -2031.3584 -2031.3584 16028.052 -16028.052
1630 2456.8598 -2032.6971 -2032.6971 16847.851 -16847.851
1640 2408.0776 -2029.4432 -2029.4432 16811.757 -16811.757
1650 2397.4322 -2028.7201 -2028.7201 15469.927 -15469.927
Loop time of 0.123472 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.81652 Mbytes
Step Temp PotEng pe Press press
1650 2397.4322 -2028.7201 -2028.7201 15469.927 -15469.927
1671 2397.4322 -2213.2904 -2213.2904 13081.727 -13081.727
Loop time of 0.0548892 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2028.72013166 -2213.27480133 -2213.29035342
Force two-norm initial, final = 70.9326 0.613581
Force max component initial, final = 7.23444 0.0647895
Final line search alpha, max atom move = 0.0625 0.00404934
Iterations, force evaluations = 21 45
Pair time (%) = 0.173838 (316.708)
Neigh time (%) = 0.00356555 (6.4959)
Comm time (%) = 0.00101614 (1.85126)
Outpt time (%) = 0.000338078 (0.615927)
Other time (%) = -0.123869 (-225.671)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
1650 0 -2213.3006 -2213.3006 -3388.355 3388.355
1660 0.025119427 -2213.302 -2213.302 -3388.051 3388.051
1670 0.20355355 -2213.3119 -2213.3119 -3385.069 3385.069
1680 0.2607777 -2213.3248 -2213.3248 -3382.6764 3382.6764
1690 0.097181704 -2213.3314 -2213.3314 -3382.9231 3382.9231
1700 0.023165639 -2213.3326 -2213.3326 -3383.6877 3383.6877
1710 0.0070311081 -2213.333 -2213.333 -3383.6364 3383.6364
1720 0.033719157 -2213.335 -2213.335 -3383.5357 3383.5357
1730 3.0168218e-05 -2213.3362 -2213.3362 -3383.7095 3383.7095
1740 0.0029692732 -2213.3364 -2213.3364 -3383.4009 3383.4009
1750 0.010102397 -2213.337 -2213.337 -3383.0509 3383.0509
1760 0.00037736991 -2213.3371 -2213.3371 -3383.48 3383.48
1770 0.001722523 -2213.3372 -2213.3372 -3383.399 3383.399
1780 0.00040115344 -2213.3372 -2213.3372 -3383.3441 3383.3441
1790 0.00020878072 -2213.3373 -2213.3373 -3383.4175 3383.4175
1800 1.6242801e-05 -2213.3373 -2213.3373 -3383.4652 3383.4652
1810 1.8351244e-05 -2213.3373 -2213.3373 -3383.3898 3383.3898
1820 0.00018925261 -2213.3373 -2213.3373 -3383.4088 3383.4088
1822 0.0002932807 -2213.3373 -2213.3373 -3383.3983 3383.3983
Loop time of 0.174798 on 1 procs for 172 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.30055148 -2213.33733167 -2213.33733505
Force two-norm initial, final = 0.56712 0.00796783
Force max component initial, final = 0.0597908 0.000482026
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 172 172
Pair time (%) = 0.157601 (90.1618)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00145674 (0.833383)
Outpt time (%) = 0.00113654 (0.650203)
Other time (%) = 0.0146036 (8.35457)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
1822 0 -2213.3373 -2213.3373 -3383.4003 3383.4003
1823 4.1393236e-08 -2213.3373 -2213.3373 -3383.4003 3383.4003
Loop time of 0.00220704 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33733505 -2213.33733505 -2213.33733505
Force two-norm initial, final = 0.00796783 0.00796783
Force max component initial, final = 0.000482026 0.000482026
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00196195 (88.8949)
Neigh time (%) = 0 (0)
Comm time (%) = 1.62125e-05 (0.734579)
Outpt time (%) = 0 (0)
Other time (%) = 0.000228882 (10.3705)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
1650 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1660 2399.9675 -2027.7756 -2027.7756 15358.286 -15358.286
1670 2416.2601 -2028.8461 -2028.8461 14989.876 -14989.876
1680 2417.1559 -2028.9183 -2028.9183 13880.357 -13880.357
1690 2381.2028 -2026.5778 -2026.5778 13516.917 -13516.917
1700 2374.304 -2026.1293 -2026.1293 14317.592 -14317.592
Loop time of 0.121953 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.31244 Mbytes
Step Temp PotEng pe Press press
1700 2374.304 -2026.1293 -2026.1293 14317.592 -14317.592
1720 2374.304 -2213.2885 -2213.2885 12913.252 -12913.252
Loop time of 0.042872 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.12933444 -2213.26813047 -2213.28850602
Force two-norm initial, final = 69.3636 0.461338
Force max component initial, final = 7.15659 0.0845326
Final line search alpha, max atom move = 0.0525704 0.00444391
Iterations, force evaluations = 20 34
Pair time (%) = 0.160668 (374.763)
Neigh time (%) = 0.0034616 (8.07428)
Comm time (%) = 0.000838041 (1.95475)
Outpt time (%) = 0.000339746 (0.792468)
Other time (%) = -0.122436 (-285.584)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
1700 0 -2213.3006 -2213.3006 -3388.355 3388.355
1710 0.025071096 -2213.302 -2213.302 -3388.0514 3388.0514
1720 0.19540236 -2213.3118 -2213.3118 -3385.1477 3385.1477
1730 0.26986034 -2213.325 -2213.325 -3382.697 3382.697
1740 0.097908491 -2213.3315 -2213.3315 -3383.0484 3383.0484
1750 0.02251879 -2213.3327 -2213.3327 -3383.6472 3383.6472
1760 0.0022851739 -2213.3347 -2213.3347 -3383.406 3383.406
1770 0.00081254188 -2213.335 -2213.335 -3383.6913 3383.6913
1780 0.0081177932 -2213.3355 -2213.3355 -3383.472 3383.472
1790 0.028544885 -2213.337 -2213.337 -3383.6149 3383.6149
1800 0.001155484 -2213.3372 -2213.3372 -3383.3888 3383.3888
1810 0.00015606803 -2213.3372 -2213.3372 -3383.4263 3383.4263
1820 0.00091298624 -2213.3373 -2213.3373 -3383.4254 3383.4254
1830 0.00064885957 -2213.3374 -2213.3374 -3383.4686 3383.4686
1838 0.00034416477 -2213.3374 -2213.3374 -3383.3865 3383.3865
Loop time of 0.13926 on 1 procs for 138 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.30055148 -2213.33737577 -2213.33737738
Force two-norm initial, final = 0.56712 0.00440624
Force max component initial, final = 0.0597908 0.0003367
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 138 138
Pair time (%) = 0.124874 (89.6696)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0011251 (0.807911)
Outpt time (%) = 0.00086832 (0.623524)
Other time (%) = 0.0123928 (8.89901)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
1838 0 -2213.3374 -2213.3374 -3383.3889 3383.3889
1839 1.2658601e-08 -2213.3374 -2213.3374 -3383.3889 3383.3889
Loop time of 0.00230789 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737738 -2213.33737738 -2213.33737738
Force two-norm initial, final = 0.00440624 0.00440624
Force max component initial, final = 0.0003367 0.0003367
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00191069 (82.7893)
Neigh time (%) = 0 (0)
Comm time (%) = 1.69277e-05 (0.733471)
Outpt time (%) = 0 (0)
Other time (%) = 0.000380278 (16.4773)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
1700 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1710 2399.896 -2027.7764 -2027.7764 15357.653 -15357.653
1720 2416.1542 -2028.85 -2028.85 14988.598 -14988.598
1730 2417.0105 -2028.925 -2028.925 13878.685 -13878.685
1740 2381.0051 -2026.5875 -2026.5875 13514.949 -13514.949
1750 2374.069 -2026.144 -2026.144 14315.122 -14315.122
Loop time of 0.121152 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.80835 Mbytes
Step Temp PotEng pe Press press
1750 2374.069 -2026.144 -2026.144 14315.122 -14315.122
1770 2374.069 -2213.2882 -2213.2882 12910.695 -12910.695
Loop time of 0.0425961 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.14395868 -2213.26805179 -2213.28822947
Force two-norm initial, final = 69.3609 0.453321
Force max component initial, final = 7.15623 0.0773247
Final line search alpha, max atom move = 0.0539685 0.0041731
Iterations, force evaluations = 20 34
Pair time (%) = 0.159403 (374.22)
Neigh time (%) = 0.00346589 (8.13664)
Comm time (%) = 0.000887394 (2.08328)
Outpt time (%) = 0.000332117 (0.779689)
Other time (%) = -0.121493 (-285.22)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
1750 0 -2213.3006 -2213.3006 -3388.355 3388.355
1760 0.025071458 -2213.302 -2213.302 -3388.0514 3388.0514
1770 0.19511535 -2213.3118 -2213.3118 -3385.1501 3385.1501
1780 0.27060575 -2213.3251 -2213.3251 -3382.7031 3382.7031
1790 0.09795103 -2213.3315 -2213.3315 -3383.0541 3383.0541
1800 0.022581211 -2213.3327 -2213.3327 -3383.6445 3383.6445
1810 0.002281526 -2213.3347 -2213.3347 -3383.4071 3383.4071
1820 0.00081171999 -2213.335 -2213.335 -3383.6907 3383.6907
1830 0.0081032239 -2213.3355 -2213.3355 -3383.4719 3383.4719
1840 0.028448867 -2213.3371 -2213.3371 -3383.6097 3383.6097
1850 0.0011302801 -2213.3372 -2213.3372 -3383.3893 3383.3893
1860 0.00015525969 -2213.3372 -2213.3372 -3383.4261 3383.4261
1870 0.00091764524 -2213.3373 -2213.3373 -3383.425 3383.425
1880 0.00063494035 -2213.3374 -2213.3374 -3383.4669 3383.4669
1888 0.00033728755 -2213.3374 -2213.3374 -3383.3866 3383.3866
Loop time of 0.139226 on 1 procs for 138 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.30055148 -2213.33737574 -2213.33737732
Force two-norm initial, final = 0.56712 0.00441414
Force max component initial, final = 0.0597908 0.00033707
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 138 138
Pair time (%) = 0.124566 (89.4703)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00119209 (0.856229)
Outpt time (%) = 0.000864267 (0.620766)
Other time (%) = 0.0126038 (9.05274)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
1888 0 -2213.3374 -2213.3374 -3383.3889 3383.3889
1889 1.2704045e-08 -2213.3374 -2213.3374 -3383.3889 3383.3889
Loop time of 0.00216293 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737732 -2213.33737732 -2213.33737732
Force two-norm initial, final = 0.00441414 0.00441414
Force max component initial, final = 0.00033707 0.00033707
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00191092 (88.3488)
Neigh time (%) = 0 (0)
Comm time (%) = 1.71661e-05 (0.793651)
Outpt time (%) = 0 (0)
Other time (%) = 0.000234842 (10.8576)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
1750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1760 2399.7949 -2027.7775 -2027.7775 15356.763 -15356.763
1770 2415.9957 -2028.8554 -2028.8554 14986.723 -14986.723
1780 2416.786 -2028.935 -2028.935 13876.121 -13876.121
1790 2380.6969 -2026.6024 -2026.6024 13511.832 -13511.832
1800 2373.6947 -2026.1665 -2026.1665 14311.164 -14311.164
Loop time of 0.121238 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.30426 Mbytes
Step Temp PotEng pe Press press
1800 2373.6947 -2026.1665 -2026.1665 14311.164 -14311.164
1820 2373.6947 -2213.2882 -2213.2882 12907.171 -12907.171
Loop time of 0.042886 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.16652951 -2213.26825358 -2213.28819682
Force two-norm initial, final = 69.3565 0.451708
Force max component initial, final = 7.15566 0.0699404
Final line search alpha, max atom move = 0.0559213 0.00391116
Iterations, force evaluations = 20 34
Pair time (%) = 0.159903 (372.856)
Neigh time (%) = 0.00347114 (8.09386)
Comm time (%) = 0.000858307 (2.00137)
Outpt time (%) = 0.00033021 (0.769971)
Other time (%) = -0.121677 (-283.721)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.11352 Mbytes
Step Temp PotEng pe Press press
1800 0 -2213.3006 -2213.3006 -3388.355 3388.355
1810 0.025073232 -2213.302 -2213.302 -3388.0514 3388.0514
1820 0.19506893 -2213.3118 -2213.3118 -3385.1502 3385.1502
1830 0.27093766 -2213.3251 -2213.3251 -3382.7083 3382.7083
1840 0.098018493 -2213.3315 -2213.3315 -3383.0555 3383.0555
1850 0.022694322 -2213.3327 -2213.3327 -3383.6426 3383.6426
1860 0.0022758718 -2213.3347 -2213.3347 -3383.4067 3383.4067
1870 0.000812441 -2213.335 -2213.335 -3383.6907 3383.6907
1880 0.008091008 -2213.3355 -2213.3355 -3383.4716 3383.4716
1890 0.028330097 -2213.3371 -2213.3371 -3383.5983 3383.5983
1900 0.0010897133 -2213.3372 -2213.3372 -3383.3903 3383.3903
1910 0.00015436832 -2213.3372 -2213.3372 -3383.4258 3383.4258
1920 0.00092848706 -2213.3373 -2213.3373 -3383.4241 3383.4241
1930 0.00061405515 -2213.3374 -2213.3374 -3383.4636 3383.4636
1938 0.00032746339 -2213.3374 -2213.3374 -3383.3869 3383.3869
Loop time of 0.139101 on 1 procs for 138 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.30055148 -2213.33737564 -2213.33737718
Force two-norm initial, final = 0.56712 0.00443078
Force max component initial, final = 0.0597908 0.00033744
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 138 138
Pair time (%) = 0.124233 (89.3117)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00113797 (0.81809)
Outpt time (%) = 0.00088191 (0.634007)
Other time (%) = 0.0128477 (9.23621)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 6.11352 Mbytes
Step Temp PotEng pe Press press
1938 0 -2213.3374 -2213.3374 -3383.3891 3383.3891
1939 1.2799988e-08 -2213.3374 -2213.3374 -3383.3891 3383.3891
Loop time of 0.00214386 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737718 -2213.33737718 -2213.33737718
Force two-norm initial, final = 0.00443078 0.00443078
Force max component initial, final = 0.00033744 0.00033744
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.0018909 (88.2006)
Neigh time (%) = 0 (0)
Comm time (%) = 1.71661e-05 (0.800712)
Outpt time (%) = 0 (0)
Other time (%) = 0.000235796 (10.9987)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 6.11352 Mbytes
Step Temp PotEng pe Press press
1800 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1810 2399.6196 -2027.7794 -2027.7794 15355.224 -15355.224
1820 2415.7099 -2028.865 -2028.865 14983.386 -14983.386
1830 2416.3718 -2028.953 -2028.953 13871.412 -13871.412
1840 2380.1274 -2026.6298 -2026.6298 13506.012 -13506.012
1850 2373.0006 -2026.208 -2026.208 14303.784 -14303.784
Loop time of 0.120804 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.80017 Mbytes
Step Temp PotEng pe Press press
1850 2373.0006 -2026.208 -2026.208 14303.784 -14303.784
1870 2373.0006 -2213.2899 -2213.2899 12901.991 -12901.991
Loop time of 0.042495 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.20796033 -2213.26990117 -2213.28985687
Force two-norm initial, final = 69.3484 0.466853
Force max component initial, final = 7.15462 0.0685554
Final line search alpha, max atom move = 0.0596778 0.00409123
Iterations, force evaluations = 20 34
Pair time (%) = 0.159015 (374.197)
Neigh time (%) = 0.00354266 (8.33665)
Comm time (%) = 0.000856876 (2.01642)
Outpt time (%) = 0.000330687 (0.778177)
Other time (%) = -0.12125 (-285.329)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.60943 Mbytes
Step Temp PotEng pe Press press
1850 0 -2213.3006 -2213.3006 -3388.355 3388.355
1860 0.025080057 -2213.302 -2213.302 -3388.0513 3388.0513
1870 0.19604198 -2213.3118 -2213.3118 -3385.1406 3385.1406
1880 0.26919908 -2213.325 -2213.325 -3382.7074 3382.7074
1890 0.098113973 -2213.3315 -2213.3315 -3383.0397 3383.0397
1900 0.022997649 -2213.3327 -2213.3327 -3383.6452 3383.6452
1910 0.0022673725 -2213.3347 -2213.3347 -3383.4 3383.4
1920 0.00082044531 -2213.335 -2213.335 -3383.6937 3383.6937
1930 0.0080885425 -2213.3355 -2213.3355 -3383.4702 3383.4702
1940 0.028200117 -2213.3371 -2213.3371 -3383.5593 3383.5593
1950 0.00098399848 -2213.3372 -2213.3372 -3383.3936 3383.3936
1960 0.00015347944 -2213.3372 -2213.3372 -3383.425 3383.425
1970 0.00096422005 -2213.3373 -2213.3373 -3383.4213 3383.4213
1980 0.00055786585 -2213.3374 -2213.3374 -3383.4524 3383.4524
1988 0.00030366005 -2213.3374 -2213.3374 -3383.3877 3383.3877
Loop time of 0.138998 on 1 procs for 138 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.30055148 -2213.33737512 -2213.33737655
Force two-norm initial, final = 0.56712 0.00450016
Force max component initial, final = 0.0597908 0.000338979
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 138 138
Pair time (%) = 0.123998 (89.2086)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00112772 (0.811321)
Outpt time (%) = 0.000865221 (0.62247)
Other time (%) = 0.0130069 (9.35763)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 6.60943 Mbytes
Step Temp PotEng pe Press press
1988 0 -2213.3374 -2213.3374 -3383.3898 3383.3898
1989 1.3203986e-08 -2213.3374 -2213.3374 -3383.3898 3383.3898
Loop time of 0.0021801 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737655 -2213.33737655 -2213.33737655
Force two-norm initial, final = 0.00450016 0.00450016
Force max component initial, final = 0.000338979 0.000338979
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00196314 (90.0481)
Neigh time (%) = 0 (0)
Comm time (%) = 1.71661e-05 (0.787402)
Outpt time (%) = 0 (0)
Other time (%) = 0.000199795 (9.16448)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 6.60943 Mbytes
Step Temp PotEng pe Press press
1850 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1860 2399.2841 -2027.783 -2027.783 15352.286 -15352.286
1870 2415.1538 -2028.8832 -2028.8832 14976.929 -14976.929
1880 2415.5645 -2028.9879 -2028.9879 13862.227 -13862.227
1890 2379.0342 -2026.6829 -2026.6829 13494.765 -13494.765
1900 2371.6944 -2026.2876 -2026.2876 14289.867 -14289.867
Loop time of 0.122 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 7.29608 Mbytes
Step Temp PotEng pe Press press
1900 2371.6944 -2026.2876 -2026.2876 14289.867 -14289.867
1920 2371.6944 -2213.2887 -2213.2887 12894.143 -12894.143
Loop time of 0.0433679 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.28756362 -2213.27090949 -2213.28870784
Force two-norm initial, final = 69.3331 0.455311
Force max component initial, final = 7.15262 0.0524376
Final line search alpha, max atom move = 0.0625 0.00327735
Iterations, force evaluations = 20 34
Pair time (%) = 0.160975 (371.185)
Neigh time (%) = 0.0035429 (8.16941)
Comm time (%) = 0.000870228 (2.00662)
Outpt time (%) = 0.000332117 (0.765814)
Other time (%) = -0.122353 (-282.127)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 7.10534 Mbytes
Step Temp PotEng pe Press press
1900 0 -2213.3006 -2213.3006 -3388.355 3388.355
1910 0.025083098 -2213.302 -2213.302 -3388.0513 3388.0513
1920 0.19520259 -2213.3118 -2213.3118 -3385.1473 3385.1473
1930 0.27199851 -2213.3251 -2213.3251 -3382.7265 3382.7265
1940 0.098906541 -2213.3315 -2213.3315 -3383.0549 3383.0549
1950 0.023285118 -2213.3327 -2213.3327 -3383.6353 3383.6353
1960 0.0022573051 -2213.3347 -2213.3347 -3383.4002 3383.4002
1970 0.00082130041 -2213.335 -2213.335 -3383.6915 3383.6915
1980 0.0080005488 -2213.3355 -2213.3355 -3383.4685 3383.4685
1990 0.027848384 -2213.3371 -2213.3371 -3383.5039 3383.5039
2000 0.00079615549 -2213.3372 -2213.3372 -3383.398 3383.398
2010 0.00014920438 -2213.3372 -2213.3372 -3383.4235 3383.4235
2020 0.0010026677 -2213.3373 -2213.3373 -3383.4174 3383.4174
2030 0.00043219901 -2213.3374 -2213.3374 -3383.4349 3383.4349
2038 0.00024441475 -2213.3374 -2213.3374 -3383.3889 3383.3889
Loop time of 0.139913 on 1 procs for 138 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.30055148 -2213.33737439 -2213.33737558
Force two-norm initial, final = 0.56712 0.0046135
Force max component initial, final = 0.0597908 0.000344652
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 138 138
Pair time (%) = 0.126498 (90.4115)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00114202 (0.816239)
Outpt time (%) = 0.000916958 (0.655377)
Other time (%) = 0.0113566 (8.11689)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 7.10534 Mbytes
Step Temp PotEng pe Press press
2038 0 -2213.3374 -2213.3374 -3383.3906 3383.3906
2039 1.387744e-08 -2213.3374 -2213.3374 -3383.3906 3383.3906
Loop time of 0.00217986 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737558 -2213.33737558 -2213.33737558
Force two-norm initial, final = 0.0046135 0.0046135
Force max component initial, final = 0.000344652 0.000344652
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00196409 (90.1017)
Neigh time (%) = 0 (0)
Comm time (%) = 1.71661e-05 (0.787488)
Outpt time (%) = 0 (0)
Other time (%) = 0.000198603 (9.1108)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 7.10534 Mbytes
Step Temp PotEng pe Press press
1650 2397.4322 -2028.7201 -2028.7201 15469.927 -15469.927
Memory usage per processor = 4.12988 Mbytes
Step Temp PotEng pe Press press
1650 2397.4322 -2028.7201 -2028.7201 15469.927 -15469.927
1660 2435.8345 -2031.3311 -2031.3311 15120.062 -15120.062
1670 2508.6175 -2036.3029 -2036.3029 16754.028 -16754.028
1680 2346.8048 -2025.8983 -2025.8983 19003.9 -19003.9
1690 2343.0934 -2025.9262 -2025.9262 16260.415 -16260.415
1700 2424.1493 -2031.5111 -2031.5111 14013.702 -14013.702
Loop time of 0.121995 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.81652 Mbytes
Step Temp PotEng pe Press press
1700 2424.1493 -2031.5111 -2031.5111 14013.702 -14013.702
1723 2424.1493 -2213.3083 -2213.3083 13265.188 -13265.188
Loop time of 0.058305 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2031.51107618 -2213.29433404 -2213.3082919
Force two-norm initial, final = 68.5738 0.426782
Force max component initial, final = 6.05572 0.0429426
Final line search alpha, max atom move = 0.0625 0.00268391
Iterations, force evaluations = 23 50
Pair time (%) = 0.176491 (302.703)
Neigh time (%) = 0.00282073 (4.83789)
Comm time (%) = 0.000997543 (1.7109)
Outpt time (%) = 0.000328779 (0.563895)
Other time (%) = -0.122333 (-209.815)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
1700 0 -2213.2904 -2213.2904 -3383.9979 3383.9979
1710 0.02867713 -2213.292 -2213.292 -3384.1665 3384.1665
1720 0.160284 -2213.3006 -2213.3006 -3385.0241 3385.0241
1730 0.35529103 -2213.3179 -2213.3179 -3381.1889 3381.1889
1740 0.23066719 -2213.3338 -2213.3338 -3382.5486 3382.5486
1750 3.2756016e-05 -2213.3345 -2213.3345 -3383.6274 3383.6274
1760 0.0043460091 -2213.3347 -2213.3347 -3383.8511 3383.8511
1770 0.02213099 -2213.336 -2213.336 -3383.2601 3383.2601
1780 0.0015566102 -2213.3371 -2213.3371 -3383.4899 3383.4899
1790 0.00088724843 -2213.3371 -2213.3371 -3383.3197 3383.3197
1800 0.00027225152 -2213.3372 -2213.3372 -3383.3996 3383.3996
1810 8.7674693e-05 -2213.3372 -2213.3372 -3383.3941 3383.3941
1820 0.00088055781 -2213.3373 -2213.3373 -3383.3893 3383.3893
1823 0.0014565249 -2213.3373 -2213.3373 -3383.3884 3383.3884
Loop time of 0.123816 on 1 procs for 123 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.29035342 -2213.33730019 -2213.33731396
Force two-norm initial, final = 0.613581 0.00941582
Force max component initial, final = 0.0647895 0.000541309
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 123 123
Pair time (%) = 0.11295 (91.2241)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00108147 (0.873447)
Outpt time (%) = 0.000814199 (0.657588)
Other time (%) = 0.00897026 (7.24483)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
1823 0 -2213.3373 -2213.3373 -3383.3984 3383.3984
1824 5.7804948e-08 -2213.3373 -2213.3373 -3383.3984 3383.3984
Loop time of 0.00210786 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33731396 -2213.33731396 -2213.33731396
Force two-norm initial, final = 0.00941582 0.00941582
Force max component initial, final = 0.000541309 0.000541309
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00190496 (90.3744)
Neigh time (%) = 0 (0)
Comm time (%) = 1.71661e-05 (0.814388)
Outpt time (%) = 0 (0)
Other time (%) = 0.000185728 (8.81122)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
1700 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1710 2396.2597 -2027.8157 -2027.8157 15325.732 -15325.732
1720 2410.2819 -2029.0474 -2029.0474 14919.825 -14919.825
1730 2408.7056 -2029.2942 -2029.2942 13783.554 -13783.554
1740 2370.0562 -2027.1357 -2027.1357 13402.701 -13402.701
1750 2361.4214 -2026.9494 -2026.9494 14181.103 -14181.103
Loop time of 0.122085 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.31244 Mbytes
Step Temp PotEng pe Press press
1750 2361.4214 -2026.9494 -2026.9494 14181.103 -14181.103
1774 2361.4214 -2213.3267 -2213.3267 12833.718 -12833.718
Loop time of 0.059922 on 1 procs for 24 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.94940438 -2213.32004971 -2213.32670815
Force two-norm initial, final = 69.2087 0.250461
Force max component initial, final = 7.13638 0.0268979
Final line search alpha, max atom move = 0.0625 0.00168112
Iterations, force evaluations = 24 52
Pair time (%) = 0.177191 (295.702)
Neigh time (%) = 0.00367379 (6.13096)
Comm time (%) = 0.000987291 (1.64763)
Outpt time (%) = 0.000360966 (0.602393)
Other time (%) = -0.122291 (-204.083)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
1750 0 -2213.2904 -2213.2904 -3383.9979 3383.9979
1760 0.028788273 -2213.292 -2213.292 -3384.1661 3384.1661
1770 0.16678298 -2213.3007 -2213.3007 -3384.9817 3384.9817
1780 0.0012265881 -2213.317 -2213.317 -3383.7741 3383.7741
1790 0.0010107689 -2213.3201 -2213.3201 -3385.2316 3385.2316
1800 0.040643624 -2213.3222 -2213.3222 -3384.0281 3384.0281
1810 0.0039601792 -2213.327 -2213.327 -3384.295 3384.295
1820 0.055312866 -2213.3305 -2213.3305 -3383.6783 3383.6783
1830 0.0003226274 -2213.3316 -2213.3316 -3383.8222 3383.8222
1840 0.0097595746 -2213.3322 -2213.3322 -3383.7849 3383.7849
1850 0.064470849 -2213.3356 -2213.3356 -3383.1803 3383.1803
1860 6.9039833e-05 -2213.337 -2213.337 -3383.5088 3383.5088
1870 0.0014039844 -2213.3371 -2213.3371 -3383.4229 3383.4229
1880 4.9388532e-06 -2213.3372 -2213.3372 -3383.4211 3383.4211
1890 0.00026448482 -2213.3372 -2213.3372 -3383.4311 3383.4311
1900 0.0019486173 -2213.3373 -2213.3373 -3383.3983 3383.3983
1903 0.0025616629 -2213.3374 -2213.3374 -3383.3757 3383.3757
Loop time of 0.152962 on 1 procs for 153 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.29035342 -2213.33733935 -2213.33735736
Force two-norm initial, final = 0.613581 0.00614158
Force max component initial, final = 0.0647895 0.000319826
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 153 153
Pair time (%) = 0.137427 (89.8438)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00143647 (0.939104)
Outpt time (%) = 0.00109005 (0.712628)
Other time (%) = 0.0130086 (8.50446)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
1903 0 -2213.3374 -2213.3374 -3383.3933 3383.3933
1904 2.4592866e-08 -2213.3374 -2213.3374 -3383.3933 3383.3933
Loop time of 0.00213099 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33735736 -2213.33735736 -2213.33735736
Force two-norm initial, final = 0.00614158 0.00614158
Force max component initial, final = 0.000319826 0.000319826
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00190997 (89.6286)
Neigh time (%) = 0 (0)
Comm time (%) = 1.81198e-05 (0.850302)
Outpt time (%) = 0 (0)
Other time (%) = 0.000202894 (9.52115)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
1750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1760 2394.545 -2027.8345 -2027.8345 15310.629 -15310.629
1770 2407.6209 -2029.1399 -2029.1399 14888.243 -14888.243
1780 2405.0756 -2029.4619 -2029.4619 13741.587 -13741.587
1790 2365.4394 -2027.3765 -2027.3765 13355.712 -13355.712
1800 2356.3395 -2027.2943 -2027.2943 14127.801 -14127.801
Loop time of 0.120694 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.80835 Mbytes
Step Temp PotEng pe Press press
1800 2356.3395 -2027.2943 -2027.2943 14127.801 -14127.801
1820 2356.3395 -2213.2525 -2213.2525 12790.524 -12790.524
Loop time of 0.04249 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.29427519 -2213.23795516 -2213.25247143
Force two-norm initial, final = 69.1455 0.721694
Force max component initial, final = 7.12807 0.0962499
Final line search alpha, max atom move = 0.0390216 0.00375583
Iterations, force evaluations = 20 34
Pair time (%) = 0.158913 (374)
Neigh time (%) = 0.00352383 (8.29331)
Comm time (%) = 0.000858307 (2.02002)
Outpt time (%) = 0.000329971 (0.776586)
Other time (%) = -0.121135 (-285.09)
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: 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
1800 0 -2213.2904 -2213.2904 -3383.9979 3383.9979
1810 0.02877808 -2213.292 -2213.292 -3384.1662 3384.1662
1820 0.16593695 -2213.3007 -2213.3007 -3384.9871 3384.9871
1830 0.0012334201 -2213.3169 -2213.3169 -3383.7701 3383.7701
1840 0.0010163316 -2213.32 -2213.32 -3385.235 3385.235
1850 0.040163917 -2213.3221 -2213.3221 -3384.0321 3384.0321
1860 0.0039954126 -2213.327 -2213.327 -3384.3002 3384.3002
1870 0.056107846 -2213.3305 -2213.3305 -3383.6832 3383.6832
1880 0.00018857817 -2213.3317 -2213.3317 -3383.7323 3383.7323
1890 0.010265265 -2213.3323 -2213.3323 -3383.8187 3383.8187
1900 0.050756946 -2213.3355 -2213.3355 -3383.3474 3383.3474
1910 0.00029377307 -2213.3356 -2213.3356 -3383.4814 3383.4814
1920 0.0052274663 -2213.336 -2213.336 -3383.5386 3383.5386
1930 0.00031355231 -2213.3368 -2213.3368 -3383.5101 3383.5101
1940 0.00043718642 -2213.3369 -2213.3369 -3383.4437 3383.4437
1950 0.0036455617 -2213.3371 -2213.3371 -3383.354 3383.354
1960 0.00043680674 -2213.3374 -2213.3374 -3383.5036 3383.5036
1966 0.00014012778 -2213.3374 -2213.3374 -3383.3953 3383.3953
Loop time of 0.164511 on 1 procs for 166 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.29035342 -2213.33735822 -2213.33735907
Force two-norm initial, final = 0.613581 0.00596133
Force max component initial, final = 0.0647895 0.000318711
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 166 166
Pair time (%) = 0.149491 (90.8696)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00141168 (0.858104)
Outpt time (%) = 0.00107527 (0.653614)
Other time (%) = 0.0125337 (7.61873)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
1966 0 -2213.3374 -2213.3374 -3383.3963 3383.3963
1967 2.3170482e-08 -2213.3374 -2213.3374 -3383.3963 3383.3963
Loop time of 0.00210786 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33735907 -2213.33735907 -2213.33735907
Force two-norm initial, final = 0.00596133 0.00596133
Force max component initial, final = 0.000318711 0.000318711
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.0019002 (90.1482)
Neigh time (%) = 0 (0)
Comm time (%) = 1.62125e-05 (0.769144)
Outpt time (%) = 0 (0)
Other time (%) = 0.00019145 (9.08268)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
1700 2424.1493 -2031.5111 -2031.5111 14013.702 -14013.702
Memory usage per processor = 4.12988 Mbytes
Step Temp PotEng pe Press press
1700 2424.1493 -2031.5111 -2031.5111 14013.702 -14013.702
1710 2354.1892 -2027.4499 -2027.4499 14689.442 -14689.442
1720 2279.7128 -2023.0251 -2023.0251 15232.481 -15232.481
1730 2403.5423 -2031.6367 -2031.6367 13744.663 -13744.663
1740 2359.5591 -2029.1658 -2029.1658 14129.522 -14129.522
1750 2350.5521 -2028.9931 -2028.9931 14797.314 -14797.314
Loop time of 0.125687 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.81652 Mbytes
Step Temp PotEng pe Press press
1750 2350.5521 -2028.9931 -2028.9931 14797.314 -14797.314
1771 2350.5521 -2213.2325 -2213.2325 12759.873 -12759.873
Loop time of 0.049783 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2028.99309857 -2213.21388085 -2213.23252773
Force two-norm initial, final = 70.2013 0.565454
Force max component initial, final = 6.77926 0.0740596
Final line search alpha, max atom move = 0.0625 0.00462873
Iterations, force evaluations = 21 40
Pair time (%) = 0.170793 (343.074)
Neigh time (%) = 0.00357795 (7.18709)
Comm time (%) = 0.00101542 (2.0397)
Outpt time (%) = 0.000399113 (0.801705)
Other time (%) = -0.126002 (-253.103)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
1750 0 -2213.3083 -2213.3083 -3384.0321 3384.0321
1760 0.013862007 -2213.3091 -2213.3091 -3384.0934 3384.0934
1770 0.086053352 -2213.3139 -2213.3139 -3384.2554 3384.2554
1780 0.23656461 -2213.3262 -2213.3262 -3382.24 3382.24
1790 0.17917132 -2213.3333 -2213.3333 -3382.7038 3382.7038
1800 0.019700678 -2213.3346 -2213.3346 -3383.7496 3383.7496
1810 0.0043891459 -2213.3351 -2213.3351 -3382.1793 3382.1793
1820 0.0078216709 -2213.3368 -2213.3368 -3383.3743 3383.3743
1830 0.010020214 -2213.3369 -2213.3369 -3383.4 3383.4
1840 0.00083700133 -2213.337 -2213.337 -3383.2893 3383.2893
1850 0.0027215668 -2213.3372 -2213.3372 -3383.3794 3383.3794
1860 0.00099806338 -2213.3371 -2213.3371 -3383.4025 3383.4025
1870 0.00016230119 -2213.3373 -2213.3373 -3383.4047 3383.4047
1880 0.00048801006 -2213.3373 -2213.3373 -3383.3978 3383.3978
1889 0.0032956389 -2213.3374 -2213.3374 -3383.4003 3383.4003
Loop time of 0.137774 on 1 procs for 139 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3082919 -2213.3373293 -2213.33737062
Force two-norm initial, final = 0.426782 0.00892655
Force max component initial, final = 0.0429426 0.000701565
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 139 139
Pair time (%) = 0.125022 (90.7442)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00124812 (0.905919)
Outpt time (%) = 0.000899076 (0.652573)
Other time (%) = 0.0106049 (7.69729)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
1889 0 -2213.3374 -2213.3374 -3383.4229 3383.4229
1890 5.1953675e-08 -2213.3374 -2213.3374 -3383.4229 3383.4229
1892 4.6678217e-07 -2213.3374 -2213.3374 -3383.4227 3383.4227
Loop time of 0.00423694 on 1 procs for 3 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737062 -2213.33737063 -2213.33737064
Force two-norm initial, final = 0.00892655 0.0088655
Force max component initial, final = 0.000701565 0.000695989
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 3 3
Pair time (%) = 0.00375891 (88.7176)
Neigh time (%) = 0 (0)
Comm time (%) = 3.21865e-05 (0.759665)
Outpt time (%) = 6.69956e-05 (1.58123)
Other time (%) = 0.000378847 (8.94153)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
1750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1760 2394.2114 -2027.8384 -2027.8384 15307.655 -15307.655
1770 2407.1649 -2029.1576 -2029.1576 14882.581 -14882.581
1780 2404.5055 -2029.4911 -2029.4911 13734.865 -13734.865
1790 2364.7547 -2027.4151 -2027.4151 13349.021 -13349.021
1800 2355.6322 -2027.3476 -2027.3476 14120.672 -14120.672
Loop time of 0.121005 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.31244 Mbytes
Step Temp PotEng pe Press press
1800 2355.6322 -2027.3476 -2027.3476 14120.672 -14120.672
1822 2355.6322 -2213.2985 -2213.2985 12788.97 -12788.97
Loop time of 0.050925 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.34759683 -2213.29095468 -2213.29853767
Force two-norm initial, final = 69.1364 0.307551
Force max component initial, final = 7.12685 0.0277577
Final line search alpha, max atom move = 0.0625 0.00173486
Iterations, force evaluations = 22 43
Pair time (%) = 0.169433 (332.711)
Neigh time (%) = 0.00345731 (6.78902)
Comm time (%) = 0.000915527 (1.79779)
Outpt time (%) = 0.000402927 (0.791217)
Other time (%) = -0.123284 (-242.089)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
1800 0 -2213.3083 -2213.3083 -3384.0321 3384.0321
1810 0.014017578 -2213.3091 -2213.3091 -3384.0928 3384.0928
1820 0.099362886 -2213.3141 -2213.3141 -3384.1578 3384.1578
1830 0.00071372244 -2213.3252 -2213.3252 -3383.5857 3383.5857
1840 0.00062006712 -2213.3271 -2213.3271 -3384.6621 3384.6621
1850 0.022562965 -2213.3283 -2213.3283 -3383.5901 3383.5901
1860 0.0026811609 -2213.3309 -2213.3309 -3384.0248 3384.0248
1870 0.032702409 -2213.333 -2213.333 -3383.6697 3383.6697
1880 0.00013538143 -2213.3337 -2213.3337 -3383.6174 3383.6174
1890 0.0066422932 -2213.3341 -2213.3341 -3383.7127 3383.7127
1900 0.030972777 -2213.3361 -2213.3361 -3383.3674 3383.3674
1910 0.00025317078 -2213.3362 -2213.3362 -3383.4889 3383.4889
1920 0.0036035985 -2213.3364 -2213.3364 -3383.4891 3383.4891
1930 0.00048343603 -2213.337 -2213.337 -3383.4449 3383.4449
1940 0.00034640705 -2213.337 -2213.337 -3383.4264 3383.4264
1950 0.0024732564 -2213.3372 -2213.3372 -3383.3897 3383.3897
1960 0.0018004148 -2213.3373 -2213.3373 -3383.378 3383.378
1966 0.00064634286 -2213.3374 -2213.3374 -3383.395 3383.395
Loop time of 0.165068 on 1 procs for 166 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3082919 -2213.33736613 -2213.3373682
Force two-norm initial, final = 0.426782 0.00564773
Force max component initial, final = 0.0429426 0.000356253
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 166 166
Pair time (%) = 0.149615 (90.6385)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00136089 (0.824444)
Outpt time (%) = 0.00111413 (0.674953)
Other time (%) = 0.0129778 (7.86212)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
1966 0 -2213.3374 -2213.3374 -3383.3995 3383.3995
1967 2.0796803e-08 -2213.3374 -2213.3374 -3383.3995 3383.3995
Loop time of 0.00226283 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3373682 -2213.3373682 -2213.3373682
Force two-norm initial, final = 0.00564773 0.00564773
Force max component initial, final = 0.000356253 0.000356253
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00195479 (86.3871)
Neigh time (%) = 0 (0)
Comm time (%) = 1.57356e-05 (0.695396)
Outpt time (%) = 0 (0)
Other time (%) = 0.000292301 (12.9175)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
1800 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1810 2392.4952 -2027.857 -2027.857 15292.571 -15292.571
1820 2404.4327 -2029.2505 -2029.2505 14850.442 -14850.442
1830 2400.6915 -2029.663 -2029.663 13691.04 -13691.04
1840 2359.7958 -2027.6673 -2027.6673 13298.309 -13298.309
1850 2350.0081 -2027.7144 -2027.7144 14061.381 -14061.381
Loop time of 0.120754 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.80835 Mbytes
Step Temp PotEng pe Press press
1850 2350.0081 -2027.7144 -2027.7144 14061.381 -14061.381
1871 2350.0081 -2213.2668 -2213.2668 12746.899 -12746.899
Loop time of 0.0461121 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.71437737 -2213.2497154 -2213.26677965
Force two-norm initial, final = 69.0675 0.471218
Force max component initial, final = 7.11783 0.0964745
Final line search alpha, max atom move = 0.0685346 0.00661184
Iterations, force evaluations = 21 38
Pair time (%) = 0.1626 (352.618)
Neigh time (%) = 0.00349593 (7.58138)
Comm time (%) = 0.000859022 (1.8629)
Outpt time (%) = 0.00033164 (0.719205)
Other time (%) = -0.121174 (-262.782)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
1850 0 -2213.3083 -2213.3083 -3384.0321 3384.0321
1860 0.014017147 -2213.3091 -2213.3091 -3384.0928 3384.0928
1870 0.099252776 -2213.3141 -2213.3141 -3384.1587 3384.1587
1880 0.00071454252 -2213.3252 -2213.3252 -3383.5856 3383.5856
1890 0.00062121265 -2213.3271 -2213.3271 -3384.6628 3384.6628
1900 0.022409219 -2213.3283 -2213.3283 -3383.5914 3383.5914
1910 0.0026955344 -2213.3309 -2213.3309 -3384.0267 3384.0267
1920 0.032905143 -2213.333 -2213.333 -3383.6728 3383.6728
1930 0.00013652168 -2213.3337 -2213.3337 -3383.6164 3383.6164
1940 0.0064801264 -2213.3341 -2213.3341 -3383.7151 3383.7151
1950 0.032199423 -2213.3361 -2213.3361 -3383.3733 3383.3733
1960 0.00026799906 -2213.3362 -2213.3362 -3383.4805 3383.4805
1970 0.0036002858 -2213.3364 -2213.3364 -3383.4944 3383.4944
1980 0.00054940182 -2213.337 -2213.337 -3383.4493 3383.4493
1990 0.00035415304 -2213.337 -2213.337 -3383.426 3383.426
2000 0.0024792213 -2213.3372 -2213.3372 -3383.3864 3383.3864
2010 0.0021436696 -2213.3373 -2213.3373 -3383.3803 3383.3803
2016 0.00076597914 -2213.3374 -2213.3374 -3383.3945 3383.3945
Loop time of 0.164595 on 1 procs for 166 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3082919 -2213.33736625 -2213.33736866
Force two-norm initial, final = 0.426782 0.00570734
Force max component initial, final = 0.0429426 0.000367504
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 166 166
Pair time (%) = 0.149457 (90.8032)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00135875 (0.82551)
Outpt time (%) = 0.00111032 (0.674575)
Other time (%) = 0.0126684 (7.6967)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2016 0 -2213.3374 -2213.3374 -3383.3998 3383.3998
2017 2.1238118e-08 -2213.3374 -2213.3374 -3383.3998 3383.3998
Loop time of 0.00206399 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33736866 -2213.33736866 -2213.33736866
Force two-norm initial, final = 0.00570734 0.00570734
Force max component initial, final = 0.000367504 0.000367504
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00185299 (89.7771)
Neigh time (%) = 0 (0)
Comm time (%) = 1.62125e-05 (0.785492)
Outpt time (%) = 0 (0)
Other time (%) = 0.000194788 (9.43745)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
1750 2350.5521 -2028.9931 -2028.9931 14797.314 -14797.314
Memory usage per processor = 4.12988 Mbytes
Step Temp PotEng pe Press press
1750 2350.5521 -2028.9931 -2028.9931 14797.314 -14797.314
1760 2380.8935 -2031.6924 -2031.6924 14034.593 -14034.593
1770 2358.1561 -2030.9124 -2030.9124 15002.237 -15002.237
1780 2301.6044 -2027.8827 -2027.8827 15334.984 -15334.984
1790 2224.0965 -2023.3732 -2023.3732 14973.928 -14973.928
1800 2251.7723 -2025.6161 -2025.6161 15018.358 -15018.358
Loop time of 0.11923 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.81652 Mbytes
Step Temp PotEng pe Press press
1800 2251.7723 -2025.6161 -2025.6161 15018.358 -15018.358
1823 2251.7723 -2213.3045 -2213.3045 12067.666 -12067.666
Loop time of 0.0510862 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.61605939 -2213.28816342 -2213.3045479
Force two-norm initial, final = 71.807 0.399574
Force max component initial, final = 6.40109 0.0884404
Final line search alpha, max atom move = 0.0727259 0.0064319
Iterations, force evaluations = 23 43
Pair time (%) = 0.165897 (324.739)
Neigh time (%) = 0.00347805 (6.8082)
Comm time (%) = 0.000905037 (1.77159)
Outpt time (%) = 0.000332117 (0.650111)
Other time (%) = -0.119526 (-233.969)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
1800 0 -2213.2325 -2213.2325 -3383.8766 3383.8766
1810 0.025136822 -2213.234 -2213.234 -3384.6976 3384.6976
1820 0.21512712 -2213.2457 -2213.2457 -3390.9015 3390.9015
1830 0.77513757 -2213.2856 -2213.2856 -3382.7387 3382.7387
1840 0.13953015 -2213.3336 -2213.3336 -3378.8776 3378.8776
1850 0.019540837 -2213.3355 -2213.3355 -3380.2054 3380.2054
1860 0.011264106 -2213.3361 -2213.3361 -3385.5539 3385.5539
1870 0.0025734456 -2213.3364 -2213.3364 -3382.7573 3382.7573
1880 0.0067762937 -2213.3367 -2213.3367 -3383.0597 3383.0597
1890 0.0021025077 -2213.3371 -2213.3371 -3383.061 3383.061
1900 0.00054407658 -2213.3371 -2213.3371 -3383.4786 3383.4786
1910 0.0028734776 -2213.3373 -2213.3373 -3383.4479 3383.4479
1920 8.0914563e-05 -2213.3373 -2213.3373 -3383.2926 3383.2926
1930 0.00035435929 -2213.3373 -2213.3373 -3383.4905 3383.4905
1940 0.00011096784 -2213.3373 -2213.3373 -3383.4279 3383.4279
1945 0.0002866728 -2213.3373 -2213.3373 -3383.4051 3383.4051
Loop time of 0.143782 on 1 procs for 145 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.23252773 -2213.33734436 -2213.33734781
Force two-norm initial, final = 0.565454 0.00707341
Force max component initial, final = 0.0740596 0.00048538
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 145 145
Pair time (%) = 0.130946 (91.0728)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00121331 (0.843856)
Outpt time (%) = 0.000946045 (0.657972)
Other time (%) = 0.0106764 (7.4254)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
1945 0 -2213.3373 -2213.3373 -3383.4071 3383.4071
1946 3.2621715e-08 -2213.3373 -2213.3373 -3383.4071 3383.4071
Loop time of 0.00208998 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33734781 -2213.33734781 -2213.33734781
Force two-norm initial, final = 0.00707341 0.00707341
Force max component initial, final = 0.00048538 0.00048538
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00184917 (88.4782)
Neigh time (%) = 0 (0)
Comm time (%) = 1.71661e-05 (0.821355)
Outpt time (%) = 0 (0)
Other time (%) = 0.000223637 (10.7004)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
1800 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1810 2394.8579 -2027.8312 -2027.8312 15313.364 -15313.364
1820 2408.1252 -2029.1229 -2029.1229 14894.155 -14894.155
1830 2405.7334 -2029.4305 -2029.4305 13749.338 -13749.338
1840 2366.1796 -2027.3331 -2027.3331 13363.443 -13363.443
1850 2356.9587 -2027.2377 -2027.2377 14134.363 -14134.363
Loop time of 0.119572 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.31244 Mbytes
Step Temp PotEng pe Press press
1850 2356.9587 -2027.2377 -2027.2377 14134.363 -14134.363
1872 2356.9587 -2213.3051 -2213.3051 12803.058 -12803.058
Loop time of 0.0502598 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.23769155 -2213.28391059 -2213.30513353
Force two-norm initial, final = 69.1548 0.504994
Force max component initial, final = 7.12932 0.0723078
Final line search alpha, max atom move = 0.0784672 0.00567379
Iterations, force evaluations = 22 43
Pair time (%) = 0.165481 (329.252)
Neigh time (%) = 0.00340915 (6.78305)
Comm time (%) = 0.000906944 (1.80451)
Outpt time (%) = 0.000331163 (0.658903)
Other time (%) = -0.119869 (-238.498)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
1850 0 -2213.2325 -2213.2325 -3383.8766 3383.8766
1860 0.025477284 -2213.234 -2213.234 -3384.6993 3384.6993
1870 0.25688189 -2213.2463 -2213.2463 -3390.8966 3390.8966
1880 0.0016017475 -2213.2811 -2213.2811 -3389.5727 3389.5727
1890 0.001613486 -2213.2885 -2213.2885 -3391.15 3391.15
1900 0.10240932 -2213.2936 -2213.2936 -3387.438 3387.438
1910 0.009459609 -2213.3066 -2213.3066 -3386.8886 3386.8886
1920 0.15987467 -2213.3167 -2213.3167 -3385.0031 3385.0031
1930 9.7406333e-05 -2213.33 -2213.33 -3384.2201 3384.2201
1940 0.01581719 -2213.3309 -2213.3309 -3383.9909 3383.9909
1950 0.082918888 -2213.3361 -2213.3361 -3382.895 3382.895
1960 0.00011763104 -2213.3371 -2213.3371 -3383.399 3383.399
1970 7.8957762e-05 -2213.3372 -2213.3372 -3383.4363 3383.4363
1980 2.5246697e-05 -2213.3372 -2213.3372 -3383.4153 3383.4153
1990 0.00046673313 -2213.3372 -2213.3372 -3383.4191 3383.4191
2000 2.8559573e-06 -2213.3373 -2213.3373 -3383.406 3383.406
2010 1.6361758e-05 -2213.3373 -2213.3373 -3383.3984 3383.3984
2013 5.0211494e-05 -2213.3373 -2213.3373 -3383.3999 3383.3999
Loop time of 0.160242 on 1 procs for 163 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.23252773 -2213.33731971 -2213.33732047
Force two-norm initial, final = 0.565454 0.00894923
Force max component initial, final = 0.0740596 0.000578473
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 163 163
Pair time (%) = 0.145204 (90.6151)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00137854 (0.860284)
Outpt time (%) = 0.0010848 (0.676979)
Other time (%) = 0.0125751 (7.8476)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2013 0 -2213.3373 -2213.3373 -3383.4003 3383.4003
2014 5.2217988e-08 -2213.3373 -2213.3373 -3383.4003 3383.4003
Loop time of 0.00206399 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33732047 -2213.33732047 -2213.33732047
Force two-norm initial, final = 0.00894923 0.00894923
Force max component initial, final = 0.000578473 0.000578473
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00185204 (89.7309)
Neigh time (%) = 0 (0)
Comm time (%) = 1.57356e-05 (0.762389)
Outpt time (%) = 0 (0)
Other time (%) = 0.000196218 (9.50676)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
1850 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1860 2392.579 -2027.8555 -2027.8555 15293.421 -15293.421
1870 2404.3142 -2029.2472 -2029.2472 14850.053 -14850.053
1880 2400.1901 -2029.6694 -2029.6694 13686.303 -13686.303
1890 2358.7045 -2027.6974 -2027.6974 13286.37 -13286.37
1900 2348.0825 -2027.7817 -2027.7817 14039.906 -14039.906
Loop time of 0.119812 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.80835 Mbytes
Step Temp PotEng pe Press press
1900 2348.0825 -2027.7817 -2027.7817 14039.906 -14039.906
1921 2348.0825 -2213.2658 -2213.2658 12735.432 -12735.432
Loop time of 0.0466728 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.78167677 -2213.25219424 -2213.26583145
Force two-norm initial, final = 69.0491 0.342059
Force max component initial, final = 7.11558 0.0408205
Final line search alpha, max atom move = 0.0462238 0.00188688
Iterations, force evaluations = 21 39
Pair time (%) = 0.162136 (347.389)
Neigh time (%) = 0.00343919 (7.36872)
Comm time (%) = 0.000920057 (1.97129)
Outpt time (%) = 0.000331879 (0.711075)
Other time (%) = -0.120154 (-257.44)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
1900 0 -2213.2325 -2213.2325 -3383.8766 3383.8766
1910 0.025474245 -2213.234 -2213.234 -3384.6993 3384.6993
1920 0.25566995 -2213.2463 -2213.2463 -3390.8996 3390.8996
1930 0.0015969433 -2213.2811 -2213.2811 -3389.5363 3389.5363
1940 0.001614484 -2213.2885 -2213.2885 -3391.1594 3391.1594
1950 0.10125518 -2213.2936 -2213.2936 -3387.4476 3387.4476
1960 0.0060243056 -2213.3098 -2213.3098 -3387.0436 3387.0436
1970 0.0063560026 -2213.3118 -2213.3118 -3385.9365 3385.9365
1980 0.087928126 -2213.3171 -2213.3171 -3385.3144 3385.3144
1990 0.27343544 -2213.3359 -2213.3359 -3381.315 3381.315
2000 0.0011821166 -2213.336 -2213.336 -3383.4474 3383.4474
2010 0.00070341138 -2213.3361 -2213.3361 -3383.45 3383.45
2020 0.0072328116 -2213.3365 -2213.3365 -3383.4339 3383.4339
2030 9.5152985e-05 -2213.3373 -2213.3373 -3383.3902 3383.3902
2040 0.00019231615 -2213.3373 -2213.3373 -3383.4042 3383.4042
2050 0.001386137 -2213.3374 -2213.3374 -3383.3846 3383.3846
2060 8.0763769e-06 -2213.3374 -2213.3374 -3383.3795 3383.3795
2070 2.430109e-06 -2213.3374 -2213.3374 -3383.3895 3383.3895
2074 7.4927321e-06 -2213.3374 -2213.3374 -3383.389 3383.389
Loop time of 0.171854 on 1 procs for 174 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.23252773 -2213.33738316 -2213.33738323
Force two-norm initial, final = 0.565454 0.00263471
Force max component initial, final = 0.0740596 0.000179986
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 174 174
Pair time (%) = 0.1546 (89.9601)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00145626 (0.847384)
Outpt time (%) = 0.00119257 (0.693944)
Other time (%) = 0.014605 (8.49853)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2074 0 -2213.3374 -2213.3374 -3383.3891 3383.3891
2075 4.5259997e-09 -2213.3374 -2213.3374 -3383.3891 3383.3891
Loop time of 0.00212312 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738323 -2213.33738323 -2213.33738323
Force two-norm initial, final = 0.00263471 0.00263471
Force max component initial, final = 0.000179986 0.000179986
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00190496 (89.7249)
Neigh time (%) = 0 (0)
Comm time (%) = 1.62125e-05 (0.763616)
Outpt time (%) = 0 (0)
Other time (%) = 0.000201941 (9.51151)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
1800 2251.7723 -2025.6161 -2025.6161 15018.358 -15018.358
Memory usage per processor = 4.12988 Mbytes
Step Temp PotEng pe Press press
1800 2251.7723 -2025.6161 -2025.6161 15018.358 -15018.358
1810 2465.5631 -2040.5253 -2040.5253 13615.378 -13615.378
1820 2451.9513 -2040.6037 -2040.6037 14545.602 -14545.602
1830 2304.9497 -2031.9924 -2031.9924 17022.799 -17022.799
1840 2308.4793 -2033.271 -2033.271 17820.328 -17820.328
1850 2401.3035 -2040.4531 -2040.4531 17760.919 -17760.919
Loop time of 0.123525 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.81652 Mbytes
Step Temp PotEng pe Press press
1850 2401.3035 -2040.4531 -2040.4531 17760.919 -17760.919
1869 2401.3035 -2213.2261 -2213.2261 13088.701 -13088.701
Loop time of 0.045619 on 1 procs for 19 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2040.45305639 -2213.20940644 -2213.22614685
Force two-norm initial, final = 68.8784 0.498302
Force max component initial, final = 6.4428 0.055075
Final line search alpha, max atom move = 0.0625 0.00344219
Iterations, force evaluations = 19 36
Pair time (%) = 0.164789 (361.229)
Neigh time (%) = 0.00357294 (7.83213)
Comm time (%) = 0.000858068 (1.88094)
Outpt time (%) = 0.000341654 (0.748929)
Other time (%) = -0.123943 (-271.691)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
1850 0 -2213.3045 -2213.3045 -3397.6576 3397.6576
1860 0.012509332 -2213.3053 -2213.3053 -3395.982 3395.982
1870 0.11029086 -2213.3108 -2213.3108 -3383.1825 3383.1825
1880 0.29432279 -2213.3274 -2213.3274 -3389.6284 3389.6284
1890 0.091314095 -2213.333 -2213.333 -3388.6071 3388.6071
1900 0.00012474056 -2213.3345 -2213.3345 -3388.2262 3388.2262
1910 0.012921813 -2213.3352 -2213.3352 -3381.791 3381.791
1920 0.030108157 -2213.337 -2213.337 -3386.6434 3386.6434
1930 0.0027256778 -2213.3371 -2213.3371 -3383.9274 3383.9274
1940 7.0189581e-06 -2213.3373 -2213.3373 -3383.6174 3383.6174
1950 0.00031216202 -2213.3373 -2213.3373 -3383.3245 3383.3245
1960 0.0014756548 -2213.3373 -2213.3373 -3383.4673 3383.4673
1970 0.00014273091 -2213.3373 -2213.3373 -3382.8754 3382.8754
1975 0.0028409369 -2213.3374 -2213.3374 -3383.3797 3383.3797
Loop time of 0.127988 on 1 procs for 125 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3045479 -2213.33737397 -2213.33738189
Force two-norm initial, final = 0.399574 0.00683398
Force max component initial, final = 0.0884404 0.000466123
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 125 125
Pair time (%) = 0.114753 (89.6595)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00103855 (0.811444)
Outpt time (%) = 0.000894547 (0.698929)
Other time (%) = 0.0113015 (8.83013)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
1975 0 -2213.3374 -2213.3374 -3383.3992 3383.3992
1976 3.0450618e-08 -2213.3374 -2213.3374 -3383.3992 3383.3992
Loop time of 0.00218081 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738189 -2213.33738189 -2213.33738189
Force two-norm initial, final = 0.00683398 0.00683398
Force max component initial, final = 0.000466123 0.000466123
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00193381 (88.6739)
Neigh time (%) = 0 (0)
Comm time (%) = 1.69277e-05 (0.776211)
Outpt time (%) = 0 (0)
Other time (%) = 0.000230074 (10.5499)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
1850 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1860 2385.1335 -2027.938 -2027.938 15227.697 -15227.697
1870 2393.1569 -2029.6467 -2029.6467 14716.083 -14716.083
1880 2385.6497 -2030.3734 -2030.3734 13516.022 -13516.022
1890 2341.2433 -2028.6675 -2028.6675 13109.785 -13109.785
1900 2330.5769 -2029.1143 -2029.1143 13859.203 -13859.203
Loop time of 0.123075 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.31244 Mbytes
Step Temp PotEng pe Press press
1900 2330.5769 -2029.1143 -2029.1143 13859.203 -13859.203
1920 2330.5769 -2213.2799 -2213.2799 12622.962 -12622.962
Loop time of 0.044199 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2029.11430569 -2213.26611318 -2213.27987897
Force two-norm initial, final = 68.8161 1.09634
Force max component initial, final = 7.08451 0.107427
Final line search alpha, max atom move = 0.0253616 0.00272451
Iterations, force evaluations = 20 35
Pair time (%) = 0.16281 (368.357)
Neigh time (%) = 0.0035851 (8.11127)
Comm time (%) = 0.000924826 (2.09241)
Outpt time (%) = 0.000332117 (0.751413)
Other time (%) = -0.123453 (-279.312)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
1900 0 -2213.3045 -2213.3045 -3397.6576 3397.6576
1910 0.01258165 -2213.3053 -2213.3053 -3395.9787 3395.9787
1920 0.11797569 -2213.3109 -2213.3109 -3382.9893 3382.9893
1930 0.00048820273 -2213.3266 -2213.3266 -3391.3489 3391.3489
1940 0.00073259693 -2213.3279 -2213.3279 -3382.4623 3382.4623
1950 0.022604304 -2213.3291 -2213.3291 -3385.5264 3385.5264
1960 0.091044766 -2213.3349 -2213.3349 -3384.3925 3384.3925
1970 0.00040566409 -2213.3351 -2213.3351 -3383.0154 3383.0154
1980 0.0073206401 -2213.3356 -2213.3356 -3384.0345 3384.0345
1990 0.0019854753 -2213.336 -2213.336 -3383.6461 3383.6461
2000 0.0010208965 -2213.3361 -2213.3361 -3383.5573 3383.5573
2010 0.0078975628 -2213.3366 -2213.3366 -3383.6563 3383.6563
2020 4.2198688e-06 -2213.337 -2213.337 -3383.5936 3383.5936
2030 6.2921226e-06 -2213.3371 -2213.3371 -3383.3808 3383.3808
2040 0.00035924857 -2213.3371 -2213.3371 -3383.4363 3383.4363
2050 0.0023806369 -2213.3372 -2213.3372 -3383.3632 3383.3632
2060 6.0782174e-07 -2213.3374 -2213.3374 -3383.427 3383.427
2065 2.2974437e-05 -2213.3374 -2213.3374 -3383.4013 3383.4013
Loop time of 0.167044 on 1 procs for 165 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3045479 -2213.33736302 -2213.33736336
Force two-norm initial, final = 0.399574 0.00549199
Force max component initial, final = 0.0884404 0.000331624
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 165 165
Pair time (%) = 0.151767 (90.8541)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00136209 (0.815404)
Outpt time (%) = 0.00108075 (0.646985)
Other time (%) = 0.0128348 (7.68347)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2065 0 -2213.3374 -2213.3374 -3383.4015 3383.4015
2066 1.9665656e-08 -2213.3374 -2213.3374 -3383.4015 3383.4015
Loop time of 0.00224495 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33736336 -2213.33736336 -2213.33736336
Force two-norm initial, final = 0.00549199 0.00549199
Force max component initial, final = 0.000331624 0.000331624
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00202489 (90.1975)
Neigh time (%) = 0 (0)
Comm time (%) = 1.78814e-05 (0.796517)
Outpt time (%) = 0 (0)
Other time (%) = 0.000202179 (9.00595)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
1900 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1910 2384.902 -2027.9433 -2027.9433 15225.192 -15225.192
1920 2393.7028 -2029.655 -2029.655 14718.865 -14718.865
1930 2387.3723 -2030.3441 -2030.3441 13533.119 -13533.119
1940 2344.4789 -2028.5644 -2028.5644 13146.372 -13146.372
1950 2335.6473 -2028.9133 -2028.9133 13916.756 -13916.756
Loop time of 0.123272 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.80835 Mbytes
Step Temp PotEng pe Press press
1950 2335.6473 -2028.9133 -2028.9133 13916.756 -13916.756
1971 2335.6473 -2213.2898 -2213.2898 12652.314 -12652.314
Loop time of 0.0498719 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2028.91328474 -2213.27661277 -2213.28983178
Force two-norm initial, final = 68.8683 0.445414
Force max component initial, final = 7.09093 0.105566
Final line search alpha, max atom move = 0.0499458 0.00527259
Iterations, force evaluations = 21 41
Pair time (%) = 0.168669 (338.203)
Neigh time (%) = 0.00359201 (7.20248)
Comm time (%) = 0.000957489 (1.9199)
Outpt time (%) = 0.000342131 (0.686019)
Other time (%) = -0.123688 (-248.012)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
1950 0 -2213.3045 -2213.3045 -3397.6576 3397.6576
1960 0.012582158 -2213.3053 -2213.3053 -3395.9786 3395.9786
1970 0.11776621 -2213.3109 -2213.3109 -3382.9941 3382.9941
1980 0.0004868638 -2213.3266 -2213.3266 -3391.3182 3391.3182
1990 0.00072952706 -2213.3279 -2213.3279 -3382.4676 3382.4676
2000 0.02241345 -2213.3291 -2213.3291 -3385.5163 3385.5163
2010 0.091741775 -2213.3349 -2213.3349 -3384.432 3384.432
2020 0.000403446 -2213.3351 -2213.3351 -3382.9954 3382.9954
2030 0.0073344487 -2213.3356 -2213.3356 -3384.0344 3384.0344
2040 0.0018413035 -2213.336 -2213.336 -3383.6467 3383.6467
2050 0.00019925439 -2213.3365 -2213.3365 -3383.2759 3383.2759
2060 0.0043932697 -2213.3368 -2213.3368 -3383.3449 3383.3449
2070 3.3804855e-06 -2213.3371 -2213.3371 -3383.3639 3383.3639
2080 0.00051511369 -2213.3372 -2213.3372 -3383.4563 3383.4563
2090 0.0025049713 -2213.3373 -2213.3373 -3383.5165 3383.5165
2100 5.6060077e-05 -2213.3374 -2213.3374 -3383.4809 3383.4809
2102 8.573268e-05 -2213.3374 -2213.3374 -3383.3954 3383.3954
Loop time of 0.153871 on 1 procs for 152 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3045479 -2213.3373786 -2213.33737895
Force two-norm initial, final = 0.399574 0.00360738
Force max component initial, final = 0.0884404 0.000226998
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 152 152
Pair time (%) = 0.139884 (90.9099)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00127029 (0.825558)
Outpt time (%) = 0.0010097 (0.656201)
Other time (%) = 0.0117071 (7.60836)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2102 0 -2213.3374 -2213.3374 -3383.396 3383.396
2103 8.4846278e-09 -2213.3374 -2213.3374 -3383.396 3383.396
Loop time of 0.00206804 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737895 -2213.33737895 -2213.33737895
Force two-norm initial, final = 0.00360738 0.00360738
Force max component initial, final = 0.000226998 0.000226998
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.0018549 (89.6933)
Neigh time (%) = 0 (0)
Comm time (%) = 1.71661e-05 (0.830067)
Outpt time (%) = 0 (0)
Other time (%) = 0.00019598 (9.4766)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
1950 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1960 2388.3651 -2027.9062 -2027.9062 15255.538 -15255.538
1970 2399.3136 -2029.4673 -2029.4673 14784.443 -14784.443
1980 2395.1766 -2029.9925 -2029.9925 13623 -13623
1990 2354.4877 -2028.0489 -2028.0489 13249.26 -13249.26
2000 2346.7559 -2028.1723 -2028.1723 14033.73 -14033.73
Loop time of 0.125179 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.30426 Mbytes
Step Temp PotEng pe Press press
2000 2346.7559 -2028.1723 -2028.1723 14033.73 -14033.73
2020 2346.7559 -2213.2064 -2213.2064 12719.84 -12719.84
Loop time of 0.0426149 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2028.17233083 -2213.18820739 -2213.20642055
Force two-norm initial, final = 69.0069 0.866312
Force max component initial, final = 7.10913 0.239549
Final line search alpha, max atom move = 0.0718511 0.0172118
Iterations, force evaluations = 20 34
Pair time (%) = 0.163367 (383.355)
Neigh time (%) = 0.0036304 (8.51908)
Comm time (%) = 0.000835419 (1.96039)
Outpt time (%) = 0.00033617 (0.788855)
Other time (%) = -0.125554 (-294.623)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.11352 Mbytes
Step Temp PotEng pe Press press
2000 0 -2213.3045 -2213.3045 -3397.6576 3397.6576
2010 0.012577007 -2213.3053 -2213.3053 -3395.9789 3395.9789
2020 0.11710939 -2213.3109 -2213.3109 -3383.011 3383.011
2030 0.00048825121 -2213.3266 -2213.3266 -3391.3415 3391.3415
2040 0.00046346756 -2213.3282 -2213.3282 -3380.7068 3380.7068
2050 0.023218103 -2213.3294 -2213.3294 -3386.3356 3386.3356
2060 0.0019071422 -2213.3321 -2213.3321 -3383.0691 3383.0691
2070 0.029306801 -2213.334 -2213.334 -3383.062 3383.062
2080 9.1000327e-05 -2213.3346 -2213.3346 -3384.4088 3384.4088
2090 0.0052134226 -2213.3349 -2213.3349 -3383.2858 3383.2858
2100 0.025348399 -2213.3365 -2213.3365 -3382.8533 3382.8533
2110 0.0001047405 -2213.3373 -2213.3373 -3382.1424 3382.1424
2120 3.9504633e-05 -2213.3373 -2213.3373 -3383.7082 3383.7082
2130 7.8923352e-06 -2213.3373 -2213.3373 -3383.2893 3383.2893
2140 0.00017512462 -2213.3373 -2213.3373 -3383.4335 3383.4335
2150 0.00085867249 -2213.3373 -2213.3373 -3383.3731 3383.3731
2160 9.6881847e-07 -2213.3374 -2213.3374 -3383.3976 3383.3976
2170 3.1269136e-05 -2213.3374 -2213.3374 -3383.4005 3383.4005
2171 3.9721544e-05 -2213.3374 -2213.3374 -3383.3995 3383.3995
Loop time of 0.166175 on 1 procs for 171 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3045479 -2213.33738132 -2213.33738183
Force two-norm initial, final = 0.399574 0.00295597
Force max component initial, final = 0.0884404 0.000200366
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 171 171
Pair time (%) = 0.150536 (90.5888)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00140452 (0.845208)
Outpt time (%) = 0.0011394 (0.685665)
Other time (%) = 0.0130951 (7.88034)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 6.11352 Mbytes
Step Temp PotEng pe Press press
2171 0 -2213.3374 -2213.3374 -3383.3998 3383.3998
2172 5.6970525e-09 -2213.3374 -2213.3374 -3383.3998 3383.3998
Loop time of 0.0020659 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738183 -2213.33738183 -2213.33738183
Force two-norm initial, final = 0.00295597 0.00295597
Force max component initial, final = 0.000200366 0.000200366
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00185394 (89.7403)
Neigh time (%) = 0 (0)
Comm time (%) = 1.4782e-05 (0.715522)
Outpt time (%) = 0 (0)
Other time (%) = 0.000197172 (9.54414)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 6.11352 Mbytes
Step Temp PotEng pe Press press
2000 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2010 2392.2741 -2027.8625 -2027.8625 15290.091 -15290.091
2020 2405.1249 -2029.2577 -2029.2577 14854.426 -14854.426
2030 2402.8044 -2029.625 -2029.625 13712.054 -13712.054
2040 2363.8517 -2027.5395 -2027.5395 13343.525 -13343.525
2050 2356.5562 -2027.4606 -2027.4606 14135.021 -14135.021
Loop time of 0.118181 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.80017 Mbytes
Step Temp PotEng pe Press press
2050 2356.5562 -2027.4606 -2027.4606 14135.021 -14135.021
2071 2356.5562 -2213.2905 -2213.2905 12799.501 -12799.501
Loop time of 0.0454018 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.46058535 -2213.27623426 -2213.29054963
Force two-norm initial, final = 69.1331 0.574041
Force max component initial, final = 7.1259 0.0611461
Final line search alpha, max atom move = 0.125 0.00764326
Iterations, force evaluations = 21 38
Pair time (%) = 0.159328 (350.928)
Neigh time (%) = 0.00342751 (7.54927)
Comm time (%) = 0.000854492 (1.88207)
Outpt time (%) = 0.000328064 (0.722579)
Other time (%) = -0.118536 (-261.082)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.60943 Mbytes
Step Temp PotEng pe Press press
2050 0 -2213.3045 -2213.3045 -3397.6576 3397.6576
2060 0.01257795 -2213.3053 -2213.3053 -3395.9788 3395.9788
2070 0.1175054 -2213.3109 -2213.3109 -3383.0022 3383.0022
2080 0.00048423328 -2213.3266 -2213.3266 -3391.2926 3391.2926
2090 0.00073109252 -2213.3279 -2213.3279 -3382.4854 3382.4854
2100 0.022401775 -2213.3291 -2213.3291 -3385.5123 3385.5123
2110 0.092885543 -2213.3349 -2213.3349 -3384.4681 3384.4681
2120 0.00040446261 -2213.3351 -2213.3351 -3382.973 3382.973
2130 0.0072973283 -2213.3356 -2213.3356 -3384.0572 3384.0572
2140 0.0018741488 -2213.336 -2213.336 -3383.6496 3383.6496
2150 0.00097839441 -2213.3361 -2213.3361 -3383.56 3383.56
2160 0.0080507798 -2213.3366 -2213.3366 -3383.6623 3383.6623
2170 0.00049564078 -2213.3373 -2213.3373 -3383.5021 3383.5021
2180 2.7506178e-06 -2213.3373 -2213.3373 -3383.5173 3383.5173
2190 2.4911521e-07 -2213.3373 -2213.3373 -3383.3677 3383.3677
2200 4.2610404e-05 -2213.3373 -2213.3373 -3383.3935 3383.3935
2210 0.00033680065 -2213.3373 -2213.3373 -3383.3758 3383.3758
2213 0.00049924327 -2213.3374 -2213.3374 -3383.3909 3383.3909
Loop time of 0.158592 on 1 procs for 163 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3045479 -2213.33735797 -2213.33736284
Force two-norm initial, final = 0.399574 0.00561522
Force max component initial, final = 0.0884404 0.000357012
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 163 163
Pair time (%) = 0.143466 (90.4623)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00132322 (0.834356)
Outpt time (%) = 0.00105596 (0.665831)
Other time (%) = 0.0127468 (8.03748)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 6.60943 Mbytes
Step Temp PotEng pe Press press
2213 0 -2213.3374 -2213.3374 -3383.3944 3383.3944
2214 2.0558068e-08 -2213.3374 -2213.3374 -3383.3944 3383.3944
Loop time of 0.00207496 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33736284 -2213.33736284 -2213.33736284
Force two-norm initial, final = 0.00561522 0.00561522
Force max component initial, final = 0.000357012 0.000357012
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00185299 (89.3025)
Neigh time (%) = 0 (0)
Comm time (%) = 1.71661e-05 (0.827301)
Outpt time (%) = 0 (0)
Other time (%) = 0.000204802 (9.87016)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 6.60943 Mbytes
Step Temp PotEng pe Press press
1900 2330.5769 -2029.1143 -2029.1143 13859.203 -13859.203
Memory usage per processor = 4.12988 Mbytes
Step Temp PotEng pe Press press
1900 2330.5769 -2029.1143 -2029.1143 13859.203 -13859.203
1910 2386.1233 -2033.1075 -2033.1075 14018.346 -14018.346
1920 2318.5336 -2028.9113 -2028.9113 13323.141 -13323.141
1930 2318.1419 -2029.0372 -2029.0372 11467.389 -11467.389
1940 2373.9655 -2032.7773 -2032.7773 11821.411 -11821.411
1950 2293.0247 -2027.4287 -2027.4287 14233.349 -14233.349
Loop time of 0.118744 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.81652 Mbytes
Step Temp PotEng pe Press press
1950 2293.0247 -2027.4287 -2027.4287 14233.349 -14233.349
1969 2293.0247 -2213.2565 -2213.2565 12350.865 -12350.865
Loop time of 0.039655 on 1 procs for 19 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.428723 -2213.23816186 -2213.25647359
Force two-norm initial, final = 69.824 0.728571
Force max component initial, final = 5.73099 0.0742721
Final line search alpha, max atom move = 0.116144 0.00862627
Iterations, force evaluations = 19 32
Pair time (%) = 0.154993 (390.853)
Neigh time (%) = 0.00272703 (6.8769)
Comm time (%) = 0.000790596 (1.99369)
Outpt time (%) = 0.000329018 (0.829701)
Other time (%) = -0.119184 (-300.554)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14254 ave 14254 max 14254 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14254
Ave neighs/atom = 27.8943
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 4.62579 Mbytes
Step Temp PotEng pe Press press
1950 0 -2213.2799 -2213.2799 -3383.5967 3383.5967
1960 0.089798993 -2213.2851 -2213.2851 -3384.0482 3384.0482
1970 0.35054602 -2213.3041 -2213.3041 -3386.5657 3386.5657
1980 0.38139505 -2213.3166 -2213.3166 -3380.904 3380.904
1990 0.00141808 -2213.328 -2213.328 -3383.2025 3383.2025
2000 0.030463902 -2213.3306 -2213.3306 -3384.6769 3384.6769
2010 0.19512733 -2213.3342 -2213.3342 -3382.1905 3382.1905
2020 0.033860954 -2213.3355 -2213.3355 -3383.3394 3383.3394
2030 0.00057221629 -2213.3358 -2213.3358 -3383.4396 3383.4396
2040 0.0032483579 -2213.3361 -2213.3361 -3383.6084 3383.6084
2050 0.02371863 -2213.3365 -2213.3365 -3383.3167 3383.3167
2060 0.00076148846 -2213.3369 -2213.3369 -3383.3801 3383.3801
2070 0.0026283471 -2213.337 -2213.337 -3383.4236 3383.4236
2080 0.0025801338 -2213.3368 -2213.3368 -3383.1589 3383.1589
2090 0.0045004557 -2213.3373 -2213.3373 -3383.3335 3383.3335
2100 0.00053098031 -2213.3374 -2213.3374 -3383.3908 3383.3908
2110 4.0479124e-05 -2213.3374 -2213.3374 -3383.3971 3383.3971
2115 5.3657591e-05 -2213.3374 -2213.3374 -3383.3922 3383.3922
Loop time of 0.15833 on 1 procs for 165 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.27987897 -2213.33735967 -2213.33735989
Force two-norm initial, final = 1.09634 0.00819699
Force max component initial, final = 0.107427 0.000627407
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 165 165
Pair time (%) = 0.14494 (91.5428)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00135565 (0.856217)
Outpt time (%) = 0.00105953 (0.669192)
Other time (%) = 0.0109751 (6.9318)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2115 0 -2213.3374 -2213.3374 -3383.3925 3383.3925
2116 4.3808385e-08 -2213.3374 -2213.3374 -3383.3925 3383.3925
Loop time of 0.00206494 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33735989 -2213.33735989 -2213.33735989
Force two-norm initial, final = 0.00819699 0.00819699
Force max component initial, final = 0.000627407 0.000627407
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00185084 (89.6317)
Neigh time (%) = 0 (0)
Comm time (%) = 1.69277e-05 (0.819767)
Outpt time (%) = 0 (0)
Other time (%) = 0.000197172 (9.54855)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
1950 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
1960 2400.3962 -2027.7707 -2027.7707 15362.094 -15362.094
1970 2416.8675 -2028.8232 -2028.8232 14997.324 -14997.324
1980 2417.9366 -2028.8796 -2028.8796 13889.505 -13889.505
1990 2382.1743 -2026.5253 -2026.5253 13526.515 -13526.515
2000 2375.3325 -2026.0551 -2026.0551 14328.201 -14328.201
Loop time of 0.118187 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.31244 Mbytes
Step Temp PotEng pe Press press
2000 2375.3325 -2026.0551 -2026.0551 14328.201 -14328.201
2020 2375.3325 -2213.2902 -2213.2902 12919.308 -12919.308
Loop time of 0.0416911 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.05508127 -2213.26923542 -2213.2902385
Force two-norm initial, final = 69.3767 0.448253
Force max component initial, final = 7.15832 0.0537995
Final line search alpha, max atom move = 0.0625 0.00336247
Iterations, force evaluations = 20 34
Pair time (%) = 0.155724 (373.519)
Neigh time (%) = 0.00340915 (8.17717)
Comm time (%) = 0.000827312 (1.98439)
Outpt time (%) = 0.000326872 (0.784033)
Other time (%) = -0.118596 (-284.465)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14252 ave 14252 max 14252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14252
Ave neighs/atom = 27.8904
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 5.1217 Mbytes
Step Temp PotEng pe Press press
2000 0 -2213.2799 -2213.2799 -3383.5967 3383.5967
2010 0.089526045 -2213.2851 -2213.2851 -3384.0492 3384.0492
2020 0.33679048 -2213.304 -2213.304 -3386.658 3386.658
2030 0.3871429 -2213.3168 -2213.3168 -3380.9085 3380.9085
2040 0.0017170298 -2213.3276 -2213.3276 -3382.8618 3382.8618
2050 0.033419894 -2213.3305 -2213.3305 -3384.7078 3384.7078
2060 0.023866008 -2213.3319 -2213.3319 -3384.1273 3384.1273
2070 0.035501457 -2213.3332 -2213.3332 -3384.0082 3384.0082
2080 0.00012941843 -2213.3353 -2213.3353 -3383.7088 3383.7088
2090 0.0041361153 -2213.3356 -2213.3356 -3383.4212 3383.4212
2100 0.0267792 -2213.3365 -2213.3365 -3383.1166 3383.1166
2110 0.00053106292 -2213.3367 -2213.3367 -3383.5092 3383.5092
2120 0.0029813728 -2213.3369 -2213.3369 -3383.4207 3383.4207
2130 0.0019540947 -2213.3369 -2213.3369 -3383.489 3383.489
2140 0.0032204501 -2213.3373 -2213.3373 -3383.4041 3383.4041
2150 0.00038263397 -2213.3373 -2213.3373 -3383.3968 3383.3968
2159 2.7004657e-05 -2213.3373 -2213.3373 -3383.3949 3383.3949
Loop time of 0.153496 on 1 procs for 159 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.27987897 -2213.33734307 -2213.33734345
Force two-norm initial, final = 1.09634 0.00938811
Force max component initial, final = 0.107427 0.000719439
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 159 159
Pair time (%) = 0.13966 (90.9863)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00131273 (0.855223)
Outpt time (%) = 0.00100398 (0.654076)
Other time (%) = 0.011519 (7.5044)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2159 0 -2213.3373 -2213.3373 -3383.3951 3383.3951
2160 5.7465197e-08 -2213.3373 -2213.3373 -3383.3951 3383.3951
Loop time of 0.00219703 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33734345 -2213.33734345 -2213.33734345
Force two-norm initial, final = 0.00938811 0.00938811
Force max component initial, final = 0.000719439 0.000719439
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00198722 (90.4504)
Neigh time (%) = 0 (0)
Comm time (%) = 1.78814e-05 (0.81389)
Outpt time (%) = 0 (0)
Other time (%) = 0.000191927 (8.73576)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2000 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2010 2400.1898 -2027.773 -2027.773 15360.268 -15360.268
2020 2416.564 -2028.8343 -2028.8343 14993.652 -14993.652
2030 2417.5428 -2028.8988 -2028.8988 13884.891 -13884.891
2040 2381.7033 -2026.5516 -2026.5516 13521.77 -13521.77
2050 2374.8563 -2026.0912 -2026.0912 14323.284 -14323.284
Loop time of 0.11821 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.80835 Mbytes
Step Temp PotEng pe Press press
2050 2374.8563 -2026.0912 -2026.0912 14323.284 -14323.284
2070 2374.8563 -2213.29 -2213.29 12916.857 -12916.857
Loop time of 0.041703 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.09120485 -2213.26876411 -2213.29001156
Force two-norm initial, final = 69.3705 0.458918
Force max component initial, final = 7.1575 0.0754693
Final line search alpha, max atom move = 0.0565998 0.00427155
Iterations, force evaluations = 20 34
Pair time (%) = 0.155892 (373.815)
Neigh time (%) = 0.00341225 (8.18226)
Comm time (%) = 0.000826359 (1.98153)
Outpt time (%) = 0.000324965 (0.779236)
Other time (%) = -0.118752 (-284.758)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2050 0 -2213.2799 -2213.2799 -3383.5967 3383.5967
2060 0.089480995 -2213.2851 -2213.2851 -3384.0493 3384.0493
2070 0.33703029 -2213.304 -2213.304 -3386.655 3386.655
2080 0.38501584 -2213.3169 -2213.3169 -3380.9459 3380.9459
2090 0.0017233146 -2213.3275 -2213.3275 -3382.868 3382.868
2100 0.00016532547 -2213.331 -2213.331 -3384.8291 3384.8291
2110 0.013266819 -2213.3318 -2213.3318 -3384.2262 3384.2262
2120 0.037531307 -2213.3337 -2213.3337 -3383.7845 3383.7845
2130 0.011084682 -2213.3367 -2213.3367 -3383.3758 3383.3758
2140 0.0016642793 -2213.3368 -2213.3368 -3383.4139 3383.4139
2150 0.00049804307 -2213.337 -2213.337 -3383.3952 3383.3952
2160 0.0011252515 -2213.3372 -2213.3372 -3383.3959 3383.3959
2170 0.0017296371 -2213.3372 -2213.3372 -3383.3828 3383.3828
2180 2.0592922e-05 -2213.3373 -2213.3373 -3383.4107 3383.4107
2190 0.00019775981 -2213.3373 -2213.3373 -3383.4016 3383.4016
2200 0.0011653035 -2213.3373 -2213.3373 -3383.3818 3383.3818
2210 7.5589841e-05 -2213.3374 -2213.3374 -3383.3907 3383.3907
2212 0.00016582621 -2213.3374 -2213.3374 -3383.3931 3383.3931
Loop time of 0.156412 on 1 procs for 162 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.27987897 -2213.33737527 -2213.33737742
Force two-norm initial, final = 1.09634 0.00973849
Force max component initial, final = 0.107427 0.00063591
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 162 162
Pair time (%) = 0.142341 (91.004)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00131559 (0.841109)
Outpt time (%) = 0.00105691 (0.675722)
Other time (%) = 0.0116982 (7.47913)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2212 0 -2213.3374 -2213.3374 -3383.3942 3383.3942
2213 6.1834731e-08 -2213.3374 -2213.3374 -3383.3942 3383.3942
Loop time of 0.0020659 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737742 -2213.33737742 -2213.33737742
Force two-norm initial, final = 0.00973849 0.00973849
Force max component initial, final = 0.00063591 0.00063591
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00184989 (89.5441)
Neigh time (%) = 0 (0)
Comm time (%) = 1.78814e-05 (0.865551)
Outpt time (%) = 0 (0)
Other time (%) = 0.000198126 (9.59031)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
1950 2293.0247 -2027.4287 -2027.4287 14233.349 -14233.349
Memory usage per processor = 4.12988 Mbytes
Step Temp PotEng pe Press press
1950 2293.0247 -2027.4287 -2027.4287 14233.349 -14233.349
1960 2300.0331 -2027.7945 -2027.7945 14226.632 -14226.632
1970 2455.4983 -2037.8638 -2037.8638 14551.019 -14551.019
1980 2507.082 -2041.1655 -2041.1655 15111.17 -15111.17
1990 2363.0795 -2031.67 -2031.67 16304.241 -16304.241
2000 2362.8664 -2031.6502 -2031.6502 15501.034 -15501.034
Loop time of 0.117715 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.81652 Mbytes
Step Temp PotEng pe Press press
2000 2362.8664 -2031.6502 -2031.6502 15501.034 -15501.034
2021 2362.8664 -2213.2798 -2213.2798 12839.099 -12839.099
Loop time of 0.0524771 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2031.65019106 -2213.25849857 -2213.27981778
Force two-norm initial, final = 69.5086 0.442343
Force max component initial, final = 6.3003 0.046303
Final line search alpha, max atom move = 0.0625 0.00289394
Iterations, force evaluations = 21 46
Pair time (%) = 0.166555 (317.387)
Neigh time (%) = 0.00271487 (5.17344)
Comm time (%) = 0.000901461 (1.71782)
Outpt time (%) = 0.000334978 (0.638332)
Other time (%) = -0.11803 (-224.916)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2000 0 -2213.2565 -2213.2565 -3397.7829 3397.7829
2010 0.0402204 -2213.2588 -2213.2588 -3396.7723 3396.7723
2020 0.20962112 -2213.2703 -2213.2703 -3388.3432 3388.3432
2030 0.54795713 -2213.2971 -2213.2971 -3388.5408 3388.5408
2040 0.65353303 -2213.3323 -2213.3323 -3377.6178 3377.6178
2050 0.00027749426 -2213.3349 -2213.3349 -3383.9306 3383.9306
2060 0.005497323 -2213.3352 -2213.3352 -3383.1332 3383.1332
2070 0.024055062 -2213.3364 -2213.3364 -3383.5303 3383.5303
2080 0.00066007129 -2213.3366 -2213.3366 -3382.5348 3382.5348
2090 0.00035210996 -2213.3372 -2213.3372 -3383.6694 3383.6694
2100 0.00056169628 -2213.3372 -2213.3372 -3383.2918 3383.2918
2110 0.00051869862 -2213.3373 -2213.3373 -3383.4892 3383.4892
2120 9.6887919e-06 -2213.3373 -2213.3373 -3383.4638 3383.4638
2130 0.00020183448 -2213.3373 -2213.3373 -3383.3809 3383.3809
2132 0.00043240251 -2213.3374 -2213.3374 -3383.414 3383.414
Loop time of 0.127276 on 1 procs for 132 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.25647359 -2213.33735031 -2213.33735341
Force two-norm initial, final = 0.728571 0.00943189
Force max component initial, final = 0.0742721 0.000681707
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 132 132
Pair time (%) = 0.116164 (91.2694)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00108004 (0.848577)
Outpt time (%) = 0.000867367 (0.681484)
Other time (%) = 0.00916457 (7.20054)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2132 0 -2213.3374 -2213.3374 -3383.417 3383.417
2133 5.8002403e-08 -2213.3374 -2213.3374 -3383.417 3383.417
Loop time of 0.00207496 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33735341 -2213.33735341 -2213.33735341
Force two-norm initial, final = 0.00943189 0.00943189
Force max component initial, final = 0.000681707 0.000681707
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00184894 (89.1072)
Neigh time (%) = 0 (0)
Comm time (%) = 1.69277e-05 (0.815811)
Outpt time (%) = 0 (0)
Other time (%) = 0.000209093 (10.077)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2000 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2010 2400.2431 -2027.7722 -2027.7722 15360.769 -15360.769
2020 2416.597 -2028.8316 -2028.8316 14994.246 -14994.246
2030 2417.5641 -2028.8963 -2028.8963 13885.17 -13885.17
2040 2381.7343 -2026.5496 -2026.5496 13521.836 -13521.836
2050 2374.8798 -2026.088 -2026.088 14323.437 -14323.437
Loop time of 0.118284 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.31244 Mbytes
Step Temp PotEng pe Press press
2050 2374.8798 -2026.088 -2026.088 14323.437 -14323.437
2070 2374.8798 -2213.2902 -2213.2902 12916.783 -12916.783
Loop time of 0.0418019 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.08804744 -2213.26883404 -2213.29017544
Force two-norm initial, final = 69.3709 0.457325
Force max component initial, final = 7.15756 0.0722144
Final line search alpha, max atom move = 0.0576956 0.00416645
Iterations, force evaluations = 20 34
Pair time (%) = 0.1559 (372.95)
Neigh time (%) = 0.00342107 (8.184)
Comm time (%) = 0.000842333 (2.01506)
Outpt time (%) = 0.000334978 (0.801346)
Other time (%) = -0.118697 (-283.95)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2050 0 -2213.2565 -2213.2565 -3397.7829 3397.7829
2060 0.040185913 -2213.2588 -2213.2588 -3396.7728 3396.7728
2070 0.20792304 -2213.2703 -2213.2703 -3388.3771 3388.3771
2080 0.5581865 -2213.2974 -2213.2974 -3388.4279 3388.4279
2090 0.70070894 -2213.3324 -2213.3324 -3377.5344 3377.5344
2100 0.00028634356 -2213.335 -2213.335 -3383.9311 3383.9311
2110 0.0053384847 -2213.3353 -2213.3353 -3383.1184 3383.1184
2120 0.025776366 -2213.3365 -2213.3365 -3383.4063 3383.4063
2130 0.00014035609 -2213.3371 -2213.3371 -3383.4382 3383.4382
2140 0.0013868839 -2213.3372 -2213.3372 -3383.4745 3383.4745
2150 0.00046597722 -2213.3373 -2213.3373 -3383.4135 3383.4135
2159 9.0614671e-05 -2213.3373 -2213.3373 -3383.4108 3383.4108
Loop time of 0.108774 on 1 procs for 109 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.25647359 -2213.33731674 -2213.33731774
Force two-norm initial, final = 0.728571 0.00944359
Force max component initial, final = 0.0742721 0.000722584
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 109 109
Pair time (%) = 0.0990951 (91.1019)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00090003 (0.827432)
Outpt time (%) = 0.000680208 (0.625341)
Other time (%) = 0.0080986 (7.44535)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2159 0 -2213.3373 -2213.3373 -3383.4114 3383.4114
2160 5.8146453e-08 -2213.3373 -2213.3373 -3383.4114 3383.4114
Loop time of 0.00225782 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33731774 -2213.33731774 -2213.33731774
Force two-norm initial, final = 0.00944359 0.00944359
Force max component initial, final = 0.000722584 0.000722584
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00204301 (90.4857)
Neigh time (%) = 0 (0)
Comm time (%) = 1.62125e-05 (0.718057)
Outpt time (%) = 0 (0)
Other time (%) = 0.000198603 (8.7962)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2050 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2060 2400.0608 -2027.7744 -2027.7744 15359.132 -15359.132
2070 2416.3695 -2028.8412 -2028.8412 14991.319 -14991.319
2080 2417.2935 -2028.911 -2028.911 13881.951 -13881.951
2090 2381.4038 -2026.5682 -2026.5682 13518.748 -13518.748
2100 2374.5485 -2026.1141 -2026.1141 14320.119 -14320.119
Loop time of 0.121052 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.80835 Mbytes
Step Temp PotEng pe Press press
2100 2374.5485 -2026.1141 -2026.1141 14320.119 -14320.119
2120 2374.5485 -2213.2888 -2213.2888 12916.272 -12916.272
Loop time of 0.0428419 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.11414338 -2213.26827303 -2213.28880437
Force two-norm initial, final = 69.3665 0.481723
Force max component initial, final = 7.15697 0.0941874
Final line search alpha, max atom move = 0.0508178 0.0047864
Iterations, force evaluations = 20 34
Pair time (%) = 0.159572 (372.467)
Neigh time (%) = 0.00351381 (8.20181)
Comm time (%) = 0.000887632 (2.07188)
Outpt time (%) = 0.000361919 (0.844779)
Other time (%) = -0.121494 (-283.586)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2100 0 -2213.2565 -2213.2565 -3397.7829 3397.7829
2110 0.040169377 -2213.2588 -2213.2588 -3396.773 3396.773
2120 0.20792901 -2213.2703 -2213.2703 -3388.3831 3388.3831
2130 0.55764992 -2213.2975 -2213.2975 -3388.3819 3388.3819
2140 0.70919413 -2213.3324 -2213.3324 -3377.5435 3377.5435
2150 0.00028111012 -2213.335 -2213.335 -3383.9212 3383.9212
2160 0.0052447167 -2213.3353 -2213.3353 -3383.1227 3383.1227
2170 0.026323491 -2213.3365 -2213.3365 -3383.3596 3383.3596
2180 0.00018182839 -2213.3371 -2213.3371 -3383.3829 3383.3829
2190 0.0014748023 -2213.3372 -2213.3372 -3383.5115 3383.5115
2200 0.00049367433 -2213.3373 -2213.3373 -3383.4133 3383.4133
2208 7.4582553e-05 -2213.3373 -2213.3373 -3383.4109 3383.4109
Loop time of 0.106914 on 1 procs for 108 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.25647359 -2213.33731862 -2213.33731957
Force two-norm initial, final = 0.728571 0.00986238
Force max component initial, final = 0.0742721 0.000804563
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 108 108
Pair time (%) = 0.0974841 (91.1799)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00090003 (0.841826)
Outpt time (%) = 0.000727654 (0.680597)
Other time (%) = 0.00780225 (7.29768)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2208 0 -2213.3373 -2213.3373 -3383.4114 3383.4114
2209 6.3418029e-08 -2213.3373 -2213.3373 -3383.4114 3383.4114
Loop time of 0.00212407 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33731957 -2213.33731957 -2213.33731957
Force two-norm initial, final = 0.00986238 0.00986238
Force max component initial, final = 0.000804563 0.000804563
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00190401 (89.6397)
Neigh time (%) = 0 (0)
Comm time (%) = 1.62125e-05 (0.763273)
Outpt time (%) = 0 (0)
Other time (%) = 0.000203848 (9.59704)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2000 2362.8664 -2031.6502 -2031.6502 15501.034 -15501.034
Memory usage per processor = 4.12988 Mbytes
Step Temp PotEng pe Press press
2000 2362.8664 -2031.6502 -2031.6502 15501.034 -15501.034
2010 2409.2352 -2034.6764 -2034.6764 14624.806 -14624.806
2020 2402.5627 -2034.221 -2034.221 14088.058 -14088.058
2030 2315.7207 -2028.451 -2028.451 15229.751 -15229.751
2040 2325.3678 -2028.9845 -2028.9845 13918.476 -13918.476
2050 2250.442 -2023.802 -2023.802 12955.324 -12955.324
Loop time of 0.121296 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.81652 Mbytes
Step Temp PotEng pe Press press
2050 2250.442 -2023.802 -2023.802 12955.324 -12955.324
2070 2250.442 -2213.2721 -2213.2721 12069.702 -12069.702
Loop time of 0.0520129 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2023.80198714 -2213.25373538 -2213.27206662
Force two-norm initial, final = 70.2811 0.382241
Force max component initial, final = 5.8956 0.0342369
Final line search alpha, max atom move = 0.0625 0.00213981
Iterations, force evaluations = 20 43
Pair time (%) = 0.168869 (324.668)
Neigh time (%) = 0.00350714 (6.74282)
Comm time (%) = 0.000915289 (1.75973)
Outpt time (%) = 0.000330925 (0.636236)
Other time (%) = -0.12161 (-233.807)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2050 0 -2213.2798 -2213.2798 -3389.2266 3389.2266
2060 0.015140077 -2213.2807 -2213.2807 -3389.174 3389.174
2070 0.11182648 -2213.287 -2213.287 -3388.4167 3388.4167
2080 0.42646189 -2213.309 -2213.309 -3383.4309 3383.4309
2090 0.21983114 -2213.3345 -2213.3345 -3381.4957 3381.4957
2100 8.5472427e-05 -2213.3358 -2213.3358 -3382.831 3382.831
2110 0.0063213538 -2213.3362 -2213.3362 -3383.422 3383.422
2120 0.01483246 -2213.3369 -2213.3369 -3383.176 3383.176
2130 0.00016721498 -2213.3371 -2213.3371 -3383.2343 3383.2343
2140 0.0011428101 -2213.3372 -2213.3372 -3383.6062 3383.6062
2150 0.00059660355 -2213.3373 -2213.3373 -3383.7276 3383.7276
2160 0.00028055067 -2213.3373 -2213.3373 -3383.3542 3383.3542
2168 0.00055182581 -2213.3373 -2213.3373 -3383.3891 3383.3891
Loop time of 0.11694 on 1 procs for 118 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.27981778 -2213.33733697 -2213.33734281
Force two-norm initial, final = 0.442343 0.00808502
Force max component initial, final = 0.046303 0.000714869
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 118 118
Pair time (%) = 0.106661 (91.2099)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000986814 (0.843864)
Outpt time (%) = 0.000745058 (0.637128)
Other time (%) = 0.00854731 (7.30914)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2168 0 -2213.3373 -2213.3373 -3383.3929 3383.3929
2169 4.2619723e-08 -2213.3373 -2213.3373 -3383.3929 3383.3929
Loop time of 0.00209403 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33734281 -2213.33734281 -2213.33734281
Force two-norm initial, final = 0.00808502 0.00808502
Force max component initial, final = 0.000714869 0.000714869
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00188971 (90.2425)
Neigh time (%) = 0 (0)
Comm time (%) = 1.57356e-05 (0.751452)
Outpt time (%) = 0 (0)
Other time (%) = 0.000188589 (9.00603)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2050 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2060 2403.8429 -2027.7324 -2027.7324 15392.529 -15392.529
2070 2422.0943 -2028.6376 -2028.6376 15059.893 -15059.893
2080 2424.9659 -2028.5491 -2028.5491 13971.057 -13971.057
2090 2391.0266 -2026.0577 -2026.0577 13616.145 -13616.145
2100 2384.9607 -2025.3894 -2025.3894 14429.017 -14429.017
Loop time of 0.121136 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.31244 Mbytes
Step Temp PotEng pe Press press
2100 2384.9607 -2025.3894 -2025.3894 14429.017 -14429.017
2121 2384.9607 -2213.2998 -2213.2998 12992.24 -12992.24
Loop time of 0.04548 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.38936108 -2213.28655773 -2213.29978933
Force two-norm initial, final = 69.4962 0.501882
Force max component initial, final = 7.17405 0.0831584
Final line search alpha, max atom move = 0.0900024 0.00748446
Iterations, force evaluations = 21 37
Pair time (%) = 0.162301 (356.863)
Neigh time (%) = 0.00351214 (7.72239)
Comm time (%) = 0.000855207 (1.8804)
Outpt time (%) = 0.000330687 (0.727103)
Other time (%) = -0.121519 (-267.193)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2100 0 -2213.2798 -2213.2798 -3389.2266 3389.2266
2110 0.015247071 -2213.2807 -2213.2807 -3389.1734 3389.1734
2120 0.12217143 -2213.2871 -2213.2871 -3388.3274 3388.3274
2130 0.4139416 -2213.3091 -2213.3091 -3383.4812 3383.4812
2140 0.1429635 -2213.3343 -2213.3343 -3381.7382 3381.7382
2150 0.00013487513 -2213.3353 -2213.3353 -3383.0778 3383.0778
2160 0.0055796304 -2213.3356 -2213.3356 -3383.4329 3383.4329
2170 0.020101591 -2213.3367 -2213.3367 -3383.2801 3383.2801
2180 7.6845271e-05 -2213.3369 -2213.3369 -3383.3498 3383.3498
2190 0.0013404791 -2213.337 -2213.337 -3383.5307 3383.5307
2200 7.6970372e-05 -2213.3372 -2213.3372 -3383.4713 3383.4713
2210 0.00010030954 -2213.3372 -2213.3372 -3383.3773 3383.3773
2220 0.00074778874 -2213.3373 -2213.3373 -3383.3885 3383.3885
2224 0.0012777487 -2213.3373 -2213.3373 -3383.378 3383.378
Loop time of 0.124164 on 1 procs for 124 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.27981778 -2213.33730904 -2213.33732305
Force two-norm initial, final = 0.442343 0.00954409
Force max component initial, final = 0.046303 0.00079022
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 124 124
Pair time (%) = 0.111735 (89.9897)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00102997 (0.829523)
Outpt time (%) = 0.000808477 (0.651137)
Other time (%) = 0.0105908 (8.52969)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2224 0 -2213.3373 -2213.3373 -3383.3868 3383.3868
2225 5.9390637e-08 -2213.3373 -2213.3373 -3383.3868 3383.3868
Loop time of 0.00209904 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33732305 -2213.33732305 -2213.33732305
Force two-norm initial, final = 0.00954409 0.00954409
Force max component initial, final = 0.00079022 0.00079022
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00188494 (89.8001)
Neigh time (%) = 0 (0)
Comm time (%) = 1.69277e-05 (0.806452)
Outpt time (%) = 0 (0)
Other time (%) = 0.000197172 (9.39346)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2100 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2110 2403.537 -2027.7363 -2027.7363 15389.741 -15389.741
2120 2421.8017 -2028.6533 -2028.6533 15055.673 -15055.673
2130 2424.769 -2028.5686 -2028.5686 13968.193 -13968.193
2140 2391.0061 -2026.073 -2026.073 13616.639 -13616.639
2150 2385.3126 -2025.3992 -2025.3992 14433.496 -14433.496
Loop time of 0.121117 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.80835 Mbytes
Step Temp PotEng pe Press press
2150 2385.3126 -2025.3992 -2025.3992 14433.496 -14433.496
2171 2385.3126 -2213.2996 -2213.2996 12998.792 -12998.792
Loop time of 0.0464489 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.39919702 -2213.29040528 -2213.2995822
Force two-norm initial, final = 69.4977 0.539456
Force max component initial, final = 7.17415 0.0621745
Final line search alpha, max atom move = 0.0625 0.00388591
Iterations, force evaluations = 21 38
Pair time (%) = 0.163239 (351.437)
Neigh time (%) = 0.00348902 (7.51151)
Comm time (%) = 0.000884533 (1.90431)
Outpt time (%) = 0.000334978 (0.721175)
Other time (%) = -0.121499 (-261.574)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2150 0 -2213.2798 -2213.2798 -3389.2266 3389.2266
2160 0.015293866 -2213.2807 -2213.2807 -3389.1731 3389.1731
2170 0.12397588 -2213.2872 -2213.2872 -3388.3103 3388.3103
2180 0.40345462 -2213.3089 -2213.3089 -3383.5229 3383.5229
2190 0.04210966 -2213.3326 -2213.3326 -3383.5431 3383.5431
2200 0.014267555 -2213.3334 -2213.3334 -3383.4702 3383.4702
2210 0.00017537298 -2213.3361 -2213.3361 -3383.4039 3383.4039
2220 0.00074141988 -2213.3362 -2213.3362 -3383.5631 3383.5631
2230 0.0065774374 -2213.3366 -2213.3366 -3383.4722 3383.4722
2240 4.5284455e-06 -2213.337 -2213.337 -3383.4404 3383.4404
2250 0.00067489139 -2213.337 -2213.337 -3383.4185 3383.4185
2260 0.0038952186 -2213.3373 -2213.3373 -3383.3619 3383.3619
2270 7.1072648e-05 -2213.3374 -2213.3374 -3383.379 3383.379
2273 0.00017620227 -2213.3374 -2213.3374 -3383.3956 3383.3956
Loop time of 0.122513 on 1 procs for 123 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.27981778 -2213.3373686 -2213.33736938
Force two-norm initial, final = 0.442343 0.00518745
Force max component initial, final = 0.046303 0.000452166
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 123 123
Pair time (%) = 0.111289 (90.8383)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00105667 (0.862498)
Outpt time (%) = 0.000799656 (0.652712)
Other time (%) = 0.00936794 (7.6465)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2273 0 -2213.3374 -2213.3374 -3383.3968 3383.3968
2274 1.754512e-08 -2213.3374 -2213.3374 -3383.3968 3383.3968
Loop time of 0.00209618 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33736938 -2213.33736938 -2213.33736938
Force two-norm initial, final = 0.00518745 0.00518745
Force max component initial, final = 0.000452166 0.000452166
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00188255 (89.8089)
Neigh time (%) = 0 (0)
Comm time (%) = 1.57356e-05 (0.750682)
Outpt time (%) = 0 (0)
Other time (%) = 0.000197887 (9.4404)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2050 2250.442 -2023.802 -2023.802 12955.324 -12955.324
Memory usage per processor = 4.12988 Mbytes
Step Temp PotEng pe Press press
2050 2250.442 -2023.802 -2023.802 12955.324 -12955.324
2060 2322.3824 -2028.1449 -2028.1449 11959.605 -11959.605
2070 2355.1093 -2029.7148 -2029.7148 13402.637 -13402.637
2080 2352.859 -2028.8575 -2028.8575 15126.587 -15126.587
2090 2335.2325 -2026.8255 -2026.8255 16333.123 -16333.123
2100 2385.5796 -2029.0991 -2029.0991 15985.578 -15985.578
Loop time of 0.121003 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.81652 Mbytes
Step Temp PotEng pe Press press
2100 2385.5796 -2029.0991 -2029.0991 15985.578 -15985.578
2122 2385.5796 -2213.292 -2213.292 12997.144 -12997.144
Loop time of 0.0578039 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2029.09912566 -2213.27505207 -2213.29197485
Force two-norm initial, final = 69.3124 0.371787
Force max component initial, final = 5.40145 0.0378453
Final line search alpha, max atom move = 0.0625 0.00236533
Iterations, force evaluations = 22 50
Pair time (%) = 0.175043 (302.822)
Neigh time (%) = 0.00276613 (4.78538)
Comm time (%) = 0.000932217 (1.61272)
Outpt time (%) = 0.000331879 (0.574146)
Other time (%) = -0.121269 (-209.794)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2100 0 -2213.2721 -2213.2721 -3386.4848 3386.4848
2110 0.011583264 -2213.2727 -2213.2727 -3386.5621 3386.5621
2120 0.10972545 -2213.2788 -2213.2788 -3386.8424 3386.8424
2130 0.53574361 -2213.3065 -2213.3065 -3380.623 3380.623
2140 0.035088748 -2213.3327 -2213.3327 -3381.7998 3381.7998
2150 0.015265484 -2213.3352 -2213.3352 -3384.2044 3384.2044
2160 0.0030407847 -2213.3365 -2213.3365 -3384.4061 3384.4061
2170 0.00073892874 -2213.3366 -2213.3366 -3384.0983 3384.0983
2180 0.006518568 -2213.337 -2213.337 -3383.7702 3383.7702
2190 0.00030577167 -2213.3373 -2213.3373 -3383.167 3383.167
2200 0.00017752375 -2213.3374 -2213.3374 -3383.2041 3383.2041
2210 2.0283671e-05 -2213.3374 -2213.3374 -3383.2659 3383.2659
2212 3.9638448e-05 -2213.3374 -2213.3374 -3383.271 3383.271
Loop time of 0.111091 on 1 procs for 112 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.27206662 -2213.33737374 -2213.33737425
Force two-norm initial, final = 0.382241 0.00623353
Force max component initial, final = 0.0342369 0.00059889
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 112 112
Pair time (%) = 0.101579 (91.4377)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000977755 (0.880139)
Outpt time (%) = 0.000729322 (0.65651)
Other time (%) = 0.00780487 (7.02566)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2212 0 -2213.3374 -2213.3374 -3383.2713 3383.2713
2213 2.5334742e-08 -2213.3374 -2213.3374 -3383.2713 3383.2713
Loop time of 0.00211811 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737425 -2213.33737425 -2213.33737425
Force two-norm initial, final = 0.00623353 0.00623353
Force max component initial, final = 0.00059889 0.00059889
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00189996 (89.7006)
Neigh time (%) = 0 (0)
Comm time (%) = 1.5974e-05 (0.754165)
Outpt time (%) = 0 (0)
Other time (%) = 0.000202179 (9.54525)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2100 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2110 2415.725 -2027.6055 -2027.6055 15496.569 -15496.569
2120 2441.7261 -2027.9894 -2027.9894 15288.321 -15288.321
2130 2452.9587 -2027.3177 -2027.3177 14291.578 -14291.578
2140 2427.8401 -2024.2163 -2024.2163 13996.297 -13996.297
2150 2426.9839 -2022.6895 -2022.6895 14879.153 -14879.153
Loop time of 0.12111 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.31244 Mbytes
Step Temp PotEng pe Press press
2150 2426.9839 -2022.6895 -2022.6895 14879.153 -14879.153
2174 2426.9839 -2213.2897 -2213.2897 13280.606 -13280.606
Loop time of 0.0577791 on 1 procs for 24 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2022.68951814 -2213.27958023 -2213.28972983
Force two-norm initial, final = 69.9986 0.295984
Force max component initial, final = 7.23922 0.0346466
Final line search alpha, max atom move = 0.0468344 0.00162265
Iterations, force evaluations = 24 50
Pair time (%) = 0.174398 (301.837)
Neigh time (%) = 0.00346684 (6.00017)
Comm time (%) = 0.000970602 (1.67985)
Outpt time (%) = 0.000331163 (0.573155)
Other time (%) = -0.121388 (-210.09)
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: 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2150 0 -2213.2721 -2213.2721 -3386.4848 3386.4848
2160 0.011562946 -2213.2727 -2213.2727 -3386.5621 3386.5621
2170 0.10853752 -2213.2788 -2213.2788 -3386.8489 3386.8489
2180 0.52768774 -2213.3064 -2213.3064 -3380.6856 3380.6856
2190 0.037722673 -2213.3327 -2213.3327 -3382.6549 3382.6549
2200 0.016281596 -2213.3352 -2213.3352 -3384.4761 3384.4761
2210 0.005536346 -2213.3365 -2213.3365 -3384.1214 3384.1214
2220 0.0015570695 -2213.3367 -2213.3367 -3384.0577 3384.0577
2230 0.006315873 -2213.337 -2213.337 -3383.7655 3383.7655
2240 0.00094810011 -2213.3373 -2213.3373 -3383.4952 3383.4952
2250 0.00016556987 -2213.3373 -2213.3373 -3383.4839 3383.4839
2255 0.00041621262 -2213.3374 -2213.3374 -3383.4546 3383.4546
Loop time of 0.104315 on 1 procs for 105 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.27206662 -2213.33734676 -2213.3373515
Force two-norm initial, final = 0.382241 0.00890738
Force max component initial, final = 0.0342369 0.000704368
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 105 105
Pair time (%) = 0.0951617 (91.2253)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000908136 (0.870571)
Outpt time (%) = 0.000668049 (0.640415)
Other time (%) = 0.00757718 (7.26375)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2255 0 -2213.3374 -2213.3374 -3383.4574 3383.4574
2256 5.1730801e-08 -2213.3374 -2213.3374 -3383.4574 3383.4574
Loop time of 0.00212884 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3373515 -2213.3373515 -2213.3373515
Force two-norm initial, final = 0.00890738 0.00890738
Force max component initial, final = 0.000704368 0.000704368
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.001899 (89.2037)
Neigh time (%) = 0 (0)
Comm time (%) = 1.57356e-05 (0.739165)
Outpt time (%) = 0 (0)
Other time (%) = 0.0002141 (10.0571)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2150 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2160 2419.1811 -2027.5633 -2027.5633 15527.748 -15527.748
2170 2445.4404 -2027.8103 -2027.8103 15339.259 -15339.259
2180 2455.8862 -2027.0763 -2027.0763 14332.049 -14332.049
2190 2429.0256 -2024.0014 -2024.0014 14002.211 -14002.211
2200 2424.4775 -2022.5147 -2022.5147 14844.243 -14844.243
Loop time of 0.121801 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.80835 Mbytes
Step Temp PotEng pe Press press
2200 2424.4775 -2022.5147 -2022.5147 14844.243 -14844.243
2222 2424.4775 -2213.2777 -2213.2777 13268.4 -13268.4
Loop time of 0.0497611 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2022.51465754 -2213.26084617 -2213.27772941
Force two-norm initial, final = 69.9953 0.513609
Force max component initial, final = 7.23974 0.122737
Final line search alpha, max atom move = 0.113866 0.0139755
Iterations, force evaluations = 22 40
Pair time (%) = 0.167198 (336.001)
Neigh time (%) = 0.0034039 (6.84049)
Comm time (%) = 0.000972748 (1.95484)
Outpt time (%) = 0.000339985 (0.683235)
Other time (%) = -0.122153 (-245.48)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2200 0 -2213.2721 -2213.2721 -3386.4848 3386.4848
2210 0.011655383 -2213.2728 -2213.2728 -3386.5619 3386.5619
2220 0.11805841 -2213.2789 -2213.2789 -3386.7922 3386.7922
2230 0.51367831 -2213.3065 -2213.3065 -3380.7528 3380.7528
2240 0.038685978 -2213.3342 -2213.3342 -3384.0575 3384.0575
2250 0.0001147359 -2213.3348 -2213.3348 -3384.5274 3384.5274
2260 0.0054902412 -2213.3351 -2213.3351 -3384.5467 3384.5467
2270 0.027896465 -2213.3367 -2213.3367 -3383.4563 3383.4563
2280 4.5137733e-05 -2213.3372 -2213.3372 -3383.128 3383.128
2290 0.0012991943 -2213.3372 -2213.3372 -3383.1439 3383.1439
2300 0.0001003619 -2213.3373 -2213.3373 -3383.3526 3383.3526
Loop time of 0.103721 on 1 procs for 100 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.27206662 -2213.33733501 -2213.33733666
Force two-norm initial, final = 0.382241 0.00876523
Force max component initial, final = 0.0342369 0.000713194
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 100 100
Pair time (%) = 0.0942283 (90.8479)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000894308 (0.862226)
Outpt time (%) = 0.000612259 (0.590295)
Other time (%) = 0.00798607 (7.69957)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2300 0 -2213.3373 -2213.3373 -3383.3533 3383.3533
2301 5.0092846e-08 -2213.3373 -2213.3373 -3383.3533 3383.3533
Loop time of 0.00215197 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33733666 -2213.33733666 -2213.33733666
Force two-norm initial, final = 0.00876523 0.00876523
Force max component initial, final = 0.000713194 0.000713194
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00193501 (89.918)
Neigh time (%) = 0 (0)
Comm time (%) = 1.69277e-05 (0.786616)
Outpt time (%) = 0 (0)
Other time (%) = 0.000200033 (9.29537)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2100 2385.5796 -2029.0991 -2029.0991 15985.578 -15985.578
Memory usage per processor = 4.12988 Mbytes
Step Temp PotEng pe Press press
2100 2385.5796 -2029.0991 -2029.0991 15985.578 -15985.578
2110 2415.543 -2029.9876 -2029.9876 15159.682 -15159.682
2120 2421.7824 -2029.4071 -2029.4071 16222.761 -16222.761
2130 2481.4588 -2032.4802 -2032.4802 16828.036 -16828.036
2140 2431.5469 -2028.4818 -2028.4818 15648.744 -15648.744
2150 2414.5106 -2026.7926 -2026.7926 15510.61 -15510.61
Loop time of 0.123484 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.81652 Mbytes
Step Temp PotEng pe Press press
2150 2414.5106 -2026.7926 -2026.7926 15510.61 -15510.61
2169 2414.5106 -2213.2067 -2213.2067 13190.116 -13190.116
Loop time of 0.043036 on 1 procs for 19 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.79256042 -2213.18635193 -2213.20674524
Force two-norm initial, final = 72.2024 0.789627
Force max component initial, final = 7.44818 0.123951
Final line search alpha, max atom move = 0.0503307 0.00623852
Iterations, force evaluations = 19 34
Pair time (%) = 0.162081 (376.617)
Neigh time (%) = 0.00356078 (8.27396)
Comm time (%) = 0.000858784 (1.9955)
Outpt time (%) = 0.00041604 (0.966727)
Other time (%) = -0.123881 (-287.854)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2150 0 -2213.292 -2213.292 -3387.1766 3387.1766
2160 0.010836194 -2213.2926 -2213.2926 -3387.1108 3387.1108
2170 0.098404277 -2213.2978 -2213.2978 -3386.4557 3386.4557
2180 0.36902626 -2213.3185 -2213.3185 -3383.2101 3383.2101
2190 0.030206506 -2213.3329 -2213.3329 -3384.0355 3384.0355
2200 0.034791883 -2213.3356 -2213.3356 -3383.2224 3383.2224
2210 0.0085595303 -2213.336 -2213.336 -3383.3474 3383.3474
2220 0.0011044354 -2213.3372 -2213.3372 -3383.3424 3383.3424
2230 0.0018088673 -2213.3373 -2213.3373 -3383.3771 3383.3771
2240 0.0040597407 -2213.3373 -2213.3373 -3383.4311 3383.4311
2250 0.00067542105 -2213.3374 -2213.3374 -3383.3886 3383.3886
2260 0.00031498596 -2213.3373 -2213.3373 -3383.3196 3383.3196
2270 3.4904015e-06 -2213.3374 -2213.3374 -3383.4023 3383.4023
2280 2.6259984e-05 -2213.3374 -2213.3374 -3383.3947 3383.3947
2286 8.7374955e-05 -2213.3374 -2213.3374 -3383.3894 3383.3894
Loop time of 0.134729 on 1 procs for 136 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.29197485 -2213.33738588 -2213.33738608
Force two-norm initial, final = 0.371787 0.00597026
Force max component initial, final = 0.0378453 0.000406798
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 136 136
Pair time (%) = 0.123119 (91.3827)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00117874 (0.874899)
Outpt time (%) = 0.000895023 (0.664314)
Other time (%) = 0.00953627 (7.07811)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2286 0 -2213.3374 -2213.3374 -3383.39 3383.39
2290 3.6938939e-07 -2213.3374 -2213.3374 -3383.3901 3383.3901
2300 5.6713369e-06 -2213.3374 -2213.3374 -3383.3923 3383.3923
2310 6.8422876e-06 -2213.3374 -2213.3374 -3383.3971 3383.3971
2320 3.219212e-05 -2213.3374 -2213.3374 -3383.4023 3383.4023
2330 3.5007816e-06 -2213.3374 -2213.3374 -3383.3976 3383.3976
2340 7.9267953e-06 -2213.3374 -2213.3374 -3383.3956 3383.3956
2350 1.3003811e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946
2360 1.5040359e-07 -2213.3374 -2213.3374 -3383.3946 3383.3946
2370 9.0041754e-07 -2213.3374 -2213.3374 -3383.3947 3383.3947
2380 2.8881074e-09 -2213.3374 -2213.3374 -3383.3945 3383.3945
2390 1.1322026e-08 -2213.3374 -2213.3374 -3383.3946 3383.3946
2400 4.2966005e-08 -2213.3374 -2213.3374 -3383.3946 3383.3946
2410 6.0139891e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946
2420 7.295631e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946
2430 3.4401205e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946
2440 5.2148851e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946
2450 5.9441707e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946
2460 1.481821e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946
2470 2.1716211e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946
2480 2.4906431e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946
2486 4.6669137e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946
Loop time of 0.197879 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2213.33738608 -2213.3373891 -2213.3373891
Force two-norm initial, final = 0.00597026 6.66485e-07
Force max component initial, final = 0.000406798 5.96581e-08
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.180011 (90.9703)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00168991 (0.854013)
Outpt time (%) = 0.00144911 (0.732321)
Other time (%) = 0.0147288 (7.44333)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2150 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2160 2406.0887 -2027.7051 -2027.7051 15412.767 -15412.767
2170 2424.7323 -2028.5202 -2028.5202 15094.69 -15094.69
2180 2427.7141 -2028.3777 -2028.3777 14005.213 -14005.213
2190 2393.665 -2025.8654 -2025.8654 13639.53 -13639.53
2200 2386.5617 -2025.1573 -2025.1573 14442.222 -14442.222
Loop time of 0.123021 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.31244 Mbytes
Step Temp PotEng pe Press press
2200 2386.5617 -2025.1573 -2025.1573 14442.222 -14442.222
2221 2386.5617 -2213.2835 -2213.2835 13006.523 -13006.523
Loop time of 0.0472119 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.15730497 -2213.27129859 -2213.28349376
Force two-norm initial, final = 69.5257 0.473869
Force max component initial, final = 7.1783 0.0556199
Final line search alpha, max atom move = 0.0591765 0.00329139
Iterations, force evaluations = 21 38
Pair time (%) = 0.343821 (728.251)
Neigh time (%) = 0.0036149 (7.65676)
Comm time (%) = 0.00253844 (5.3767)
Outpt time (%) = 0.00178099 (3.77233)
Other time (%) = -0.304543 (-645.056)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2200 0 -2213.292 -2213.292 -3387.1766 3387.1766
2210 0.010879475 -2213.2926 -2213.2926 -3387.1105 3387.1105
2220 0.097113436 -2213.2978 -2213.2978 -3386.464 3386.464
2230 0.3817448 -2213.3182 -2213.3182 -3383.0929 3383.0929
2240 0.069197018 -2213.3319 -2213.3319 -3383.152 3383.152
2250 0.025438498 -2213.3333 -2213.3333 -3383.7414 3383.7414
2260 0.0011392635 -2213.3359 -2213.3359 -3383.6601 3383.6601
2270 0.002521179 -2213.3365 -2213.3365 -3383.3726 3383.3726
2280 0.00051749398 -2213.3366 -2213.3366 -3383.4865 3383.4865
2290 0.0038291508 -2213.3368 -2213.3368 -3383.3964 3383.3964
2300 0.010124188 -2213.3372 -2213.3372 -3383.4841 3383.4841
2310 0.00068036126 -2213.3373 -2213.3373 -3383.399 3383.399
2320 0.00010940539 -2213.3373 -2213.3373 -3383.4137 3383.4137
2329 0.00062309537 -2213.3373 -2213.3373 -3383.4042 3383.4042
Loop time of 0.130169 on 1 procs for 129 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.29197485 -2213.33733463 -2213.3373404
Force two-norm initial, final = 0.371787 0.00930048
Force max component initial, final = 0.0378453 0.000810891
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 129 129
Pair time (%) = 0.118647 (91.1486)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00116539 (0.895289)
Outpt time (%) = 0.000824213 (0.633186)
Other time (%) = 0.00953221 (7.32294)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2329 0 -2213.3373 -2213.3373 -3383.4085 3383.4085
2330 5.6397524e-08 -2213.3373 -2213.3373 -3383.4085 3383.4085
Loop time of 0.00228405 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3373404 -2213.3373404 -2213.3373404
Force two-norm initial, final = 0.00930048 0.00930048
Force max component initial, final = 0.000810891 0.000810891
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.002069 (90.5846)
Neigh time (%) = 0 (0)
Comm time (%) = 1.71661e-05 (0.751566)
Outpt time (%) = 0 (0)
Other time (%) = 0.000197887 (8.66388)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2200 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2210 2402.6055 -2027.7451 -2027.7451 15381.779 -15381.779
2220 2419.8995 -2028.7057 -2028.7057 15034.948 -15034.948
2230 2421.7035 -2028.6858 -2028.6858 13934.06 -13934.06
2240 2386.614 -2026.2708 -2026.2708 13570.06 -13570.06
2250 2379.6904 -2025.7081 -2025.7081 14372.392 -14372.392
Loop time of 0.125917 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.80835 Mbytes
Step Temp PotEng pe Press press
2250 2379.6904 -2025.7081 -2025.7081 14372.392 -14372.392
2270 2379.6904 -2213.2812 -2213.2812 12953.163 -12953.163
Loop time of 0.0444338 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.7080662 -2213.26179615 -2213.28115227
Force two-norm initial, final = 69.4345 0.813465
Force max component initial, final = 7.16608 0.104009
Final line search alpha, max atom move = 0.0337867 0.00351413
Iterations, force evaluations = 20 34
Pair time (%) = 0.166016 (373.624)
Neigh time (%) = 0.00362468 (8.15747)
Comm time (%) = 0.000859737 (1.93487)
Outpt time (%) = 0.000396967 (0.893389)
Other time (%) = -0.126463 (-284.61)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2250 0 -2213.292 -2213.292 -3387.1766 3387.1766
2260 0.010955439 -2213.2926 -2213.2926 -3387.11 3387.11
2270 0.11142998 -2213.298 -2213.298 -3386.3616 3386.3616
2280 0.34731154 -2213.3182 -2213.3182 -3383.3889 3383.3889
2290 0.03793173 -2213.3311 -2213.3311 -3383.4291 3383.4291
2300 0.025029417 -2213.3327 -2213.3327 -3383.8137 3383.8137
2310 0.010236532 -2213.3333 -2213.3333 -3383.7184 3383.7184
2320 0.038459465 -2213.3357 -2213.3357 -3383.4148 3383.4148
2330 0.00017079132 -2213.3364 -2213.3364 -3383.573 3383.573
2340 0.0030284681 -2213.3366 -2213.3366 -3383.3478 3383.3478
2350 0.00037179821 -2213.337 -2213.337 -3383.2064 3383.2064
2360 0.00017806658 -2213.3371 -2213.3371 -3383.4186 3383.4186
2370 0.001872282 -2213.3372 -2213.3372 -3383.4054 3383.4054
2380 0.00041358731 -2213.3374 -2213.3374 -3383.3586 3383.3586
2381 0.00074758427 -2213.3374 -2213.3374 -3383.3838 3383.3838
Loop time of 0.133262 on 1 procs for 131 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.29197485 -2213.33737655 -2213.33738693
Force two-norm initial, final = 0.371787 0.00406708
Force max component initial, final = 0.0378453 0.000379006
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 131 131
Pair time (%) = 0.121837 (91.427)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00108647 (0.815292)
Outpt time (%) = 0.000936031 (0.7024)
Other time (%) = 0.00940204 (7.05531)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2381 0 -2213.3374 -2213.3374 -3383.389 3383.389
2382 1.0784878e-08 -2213.3374 -2213.3374 -3383.389 3383.389
Loop time of 0.0020771 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738693 -2213.33738693 -2213.33738693
Force two-norm initial, final = 0.00406708 0.00406708
Force max component initial, final = 0.000379006 0.000379006
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00185323 (89.2218)
Neigh time (%) = 0 (0)
Comm time (%) = 1.71661e-05 (0.826446)
Outpt time (%) = 0 (0)
Other time (%) = 0.000206709 (9.95179)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2150 2414.5106 -2026.7926 -2026.7926 15510.61 -15510.61
Memory usage per processor = 4.12988 Mbytes
Step Temp PotEng pe Press press
2150 2414.5106 -2026.7926 -2026.7926 15510.61 -15510.61
2160 2469.9548 -2030.3666 -2030.3666 15720.021 -15720.021
2170 2453.1471 -2029.2491 -2029.2491 16693.736 -16693.736
2180 2410.8238 -2026.5217 -2026.5217 15741.647 -15741.647
2190 2405.4164 -2026.2365 -2026.2365 15347.817 -15347.817
2200 2426.2043 -2027.6936 -2027.6936 15565.043 -15565.043
Loop time of 0.120419 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.81652 Mbytes
Step Temp PotEng pe Press press
2200 2426.2043 -2027.6936 -2027.6936 15565.043 -15565.043
2220 2426.2043 -2213.2824 -2213.2824 13273.512 -13273.512
Loop time of 0.051332 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.69361624 -2213.27182932 -2213.28238468
Force two-norm initial, final = 68.8758 0.434228
Force max component initial, final = 6.14527 0.0418506
Final line search alpha, max atom move = 0.0625 0.00261567
Iterations, force evaluations = 20 43
Pair time (%) = 0.167222 (325.765)
Neigh time (%) = 0.00349116 (6.80114)
Comm time (%) = 0.000931978 (1.81559)
Outpt time (%) = 0.000333786 (0.650249)
Other time (%) = -0.120647 (-235.032)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2200 0 -2213.2067 -2213.2067 -3392.9048 3392.9048
2210 0.048644643 -2213.2096 -2213.2096 -3392.7758 3392.7758
2220 0.37276395 -2213.2296 -2213.2296 -3391.5999 3391.5999
2230 0.93003188 -2213.2761 -2213.2761 -3383.6992 3383.6992
2240 0.13371572 -2213.3312 -2213.3312 -3383.2698 3383.2698
2250 0.021410217 -2213.3343 -2213.3343 -3383.6133 3383.6133
2260 0.06883742 -2213.3356 -2213.3356 -3382.6582 3382.6582
2270 0.0014667494 -2213.3366 -2213.3366 -3383.3554 3383.3554
2280 0.0049346998 -2213.3369 -2213.3369 -3383.3742 3383.3742
2290 0.0020296783 -2213.3371 -2213.3371 -3383.2983 3383.2983
2300 0.0003829606 -2213.3371 -2213.3371 -3383.0991 3383.0991
2310 0.00058679445 -2213.3373 -2213.3373 -3383.4315 3383.4315
2320 7.1299004e-05 -2213.3373 -2213.3373 -3383.3845 3383.3845
2330 0.00034633574 -2213.3373 -2213.3373 -3383.4 3383.4
2340 3.8899128e-05 -2213.3374 -2213.3374 -3383.3583 3383.3583
2342 0.0002899195 -2213.3374 -2213.3374 -3383.3844 3383.3844
Loop time of 0.140144 on 1 procs for 142 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.20674524 -2213.33737668 -2213.33738143
Force two-norm initial, final = 0.789627 0.0056297
Force max component initial, final = 0.123951 0.000459372
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 142 142
Pair time (%) = 0.127748 (91.1551)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00118232 (0.843644)
Outpt time (%) = 0.00102592 (0.732043)
Other time (%) = 0.0101874 (7.26922)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2342 0 -2213.3374 -2213.3374 -3383.3864 3383.3864
2350 1.3739522e-06 -2213.3374 -2213.3374 -3383.3871 3383.3871
2360 9.6203629e-06 -2213.3374 -2213.3374 -3383.3941 3383.3941
2370 3.5882424e-05 -2213.3374 -2213.3374 -3383.392 3383.392
2380 1.1463922e-05 -2213.3374 -2213.3374 -3383.3906 3383.3906
2390 2.2255157e-06 -2213.3374 -2213.3374 -3383.3944 3383.3944
2400 1.2977035e-05 -2213.3374 -2213.3374 -3383.3953 3383.3953
2410 9.097819e-08 -2213.3374 -2213.3374 -3383.3946 3383.3946
2420 1.290729e-06 -2213.3374 -2213.3374 -3383.3946 3383.3946
2430 3.3305309e-06 -2213.3374 -2213.3374 -3383.3943 3383.3943
2440 4.3208754e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946
2450 5.3304906e-09 -2213.3374 -2213.3374 -3383.3947 3383.3947
2460 4.1097484e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946
2470 2.5525149e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946
2480 5.167199e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946
2490 1.4412631e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946
2500 4.4103503e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946
2510 2.2862558e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946
2520 7.2370227e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946
2530 1.3473554e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946
2540 2.3054285e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946
2542 3.2819026e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946
Loop time of 0.196108 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2213.33738143 -2213.3373891 -2213.3373891
Force two-norm initial, final = 0.0056297 7.18982e-07
Force max component initial, final = 0.000459372 7.22021e-08
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.177694 (90.6103)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00169182 (0.862698)
Outpt time (%) = 0.00152159 (0.775893)
Other time (%) = 0.0152006 (7.75115)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2200 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2210 2398.5459 -2027.7917 -2027.7917 15345.681 -15345.681
2220 2414.2047 -2028.9222 -2028.9222 14964.857 -14964.857
2230 2414.5078 -2029.0488 -2029.0488 13849.296 -13849.296
2240 2378.0122 -2026.7552 -2026.7552 13485.014 -13485.014
2250 2371.0505 -2026.3744 -2026.3744 14284.098 -14284.098
Loop time of 0.12044 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.31244 Mbytes
Step Temp PotEng pe Press press
2250 2371.0505 -2026.3744 -2026.3744 14284.098 -14284.098
2270 2371.0505 -2213.2704 -2213.2704 12889.926 -12889.926
Loop time of 0.041625 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.37440945 -2213.25531616 -2213.27039946
Force two-norm initial, final = 69.3215 0.663706
Force max component initial, final = 7.15098 0.0613997
Final line search alpha, max atom move = 0.125 0.00767497
Iterations, force evaluations = 20 34
Pair time (%) = 0.333723 (801.736)
Neigh time (%) = 0.00341201 (8.19701)
Comm time (%) = 0.00250483 (6.0176)
Outpt time (%) = 0.0018537 (4.45334)
Other time (%) = -0.299868 (-720.404)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2250 0 -2213.2067 -2213.2067 -3392.9048 3392.9048
2260 0.049017188 -2213.2096 -2213.2096 -3392.7737 3392.7737
2270 0.39999081 -2213.2301 -2213.2301 -3391.4206 3391.4206
2280 0.86974344 -2213.2751 -2213.2751 -3384.2465 3384.2465
2290 0.1391983 -2213.3259 -2213.3259 -3382.7361 3382.7361
2300 0.043358886 -2213.3284 -2213.3284 -3383.8127 3383.8127
2310 0.0005059586 -2213.3337 -2213.3337 -3383.6235 3383.6235
2320 0.0016936424 -2213.3344 -2213.3344 -3383.6333 3383.6333
2330 0.00077466682 -2213.3346 -2213.3346 -3383.6817 3383.6817
2340 0.0090651547 -2213.3351 -2213.3351 -3383.5761 3383.5761
2350 0.029089102 -2213.3371 -2213.3371 -3383.2223 3383.2223
2360 0.00021866247 -2213.3371 -2213.3371 -3383.4057 3383.4057
2370 0.0001324422 -2213.3372 -2213.3372 -3383.4087 3383.4087
2380 0.0012082512 -2213.3372 -2213.3372 -3383.4014 3383.4014
2390 8.517231e-06 -2213.3374 -2213.3374 -3383.4025 3383.4025
2398 1.9311479e-05 -2213.3374 -2213.3374 -3383.3992 3383.3992
Loop time of 0.14304 on 1 procs for 148 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.20674524 -2213.33736961 -2213.33736991
Force two-norm initial, final = 0.789627 0.00503614
Force max component initial, final = 0.123951 0.00035741
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 148 148
Pair time (%) = 0.130208 (91.0295)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00122333 (0.855234)
Outpt time (%) = 0.000930071 (0.650218)
Other time (%) = 0.0106781 (7.46508)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2398 0 -2213.3374 -2213.3374 -3383.3994 3383.3994
2399 1.6536506e-08 -2213.3374 -2213.3374 -3383.3994 3383.3994
Loop time of 0.00208616 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33736991 -2213.33736991 -2213.33736991
Force two-norm initial, final = 0.00503614 0.00503614
Force max component initial, final = 0.00035741 0.00035741
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00185204 (88.7771)
Neigh time (%) = 0 (0)
Comm time (%) = 1.81198e-05 (0.868571)
Outpt time (%) = 0 (0)
Other time (%) = 0.000216007 (10.3543)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2250 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2260 2399.0137 -2027.7863 -2027.7863 15349.845 -15349.845
2270 2414.8514 -2028.8973 -2028.8973 14972.859 -14972.859
2280 2415.3075 -2029.0075 -2029.0075 13858.776 -13858.776
2290 2378.9342 -2026.7012 -2026.7012 13494.097 -13494.097
2300 2371.9253 -2026.302 -2026.302 14292.923 -14292.923
Loop time of 0.118322 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.80835 Mbytes
Step Temp PotEng pe Press press
2300 2371.9253 -2026.302 -2026.302 14292.923 -14292.923
2320 2371.9253 -2213.2888 -2213.2888 12895.527 -12895.527
Loop time of 0.0417991 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.3019734 -2213.26979966 -2213.28884779
Force two-norm initial, final = 69.3333 0.438112
Force max component initial, final = 7.15258 0.0498683
Final line search alpha, max atom move = 0.0625 0.00311677
Iterations, force evaluations = 20 34
Pair time (%) = 0.155915 (373.01)
Neigh time (%) = 0.003438 (8.22505)
Comm time (%) = 0.000838995 (2.00721)
Outpt time (%) = 0.000331163 (0.792275)
Other time (%) = -0.118724 (-284.034)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2300 0 -2213.2067 -2213.2067 -3392.9048 3392.9048
2310 0.048669675 -2213.2096 -2213.2096 -3392.7757 3392.7757
2320 0.37244367 -2213.2297 -2213.2297 -3391.6023 3391.6023
2330 0.95394272 -2213.2764 -2213.2764 -3383.5 3383.5
2340 0.14461033 -2213.3312 -2213.3312 -3383.1764 3383.1764
2350 0.016137761 -2213.3344 -2213.3344 -3383.5283 3383.5283
2360 0.00061158727 -2213.336 -2213.336 -3383.8458 3383.8458
2370 0.00081424067 -2213.3365 -2213.3365 -3383.4831 3383.4831
2380 0.0051401894 -2213.3368 -2213.3368 -3383.3349 3383.3349
2390 1.7207137e-05 -2213.3368 -2213.3368 -3383.4895 3383.4895
2400 0.00092772955 -2213.3369 -2213.3369 -3383.4271 3383.4271
2410 0.0047900586 -2213.3372 -2213.3372 -3383.3565 3383.3565
2420 4.5395189e-05 -2213.3372 -2213.3372 -3383.4149 3383.4149
2430 0.00071426601 -2213.3372 -2213.3372 -3383.4049 3383.4049
2438 0.0022612005 -2213.3374 -2213.3374 -3383.3776 3383.3776
Loop time of 0.133554 on 1 procs for 138 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.20674524 -2213.33733826 -2213.33735604
Force two-norm initial, final = 0.789627 0.00625243
Force max component initial, final = 0.123951 0.000356101
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 138 138
Pair time (%) = 0.121485 (90.9636)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00113869 (0.852604)
Outpt time (%) = 0.000869274 (0.650878)
Other time (%) = 0.0100605 (7.53295)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2438 0 -2213.3374 -2213.3374 -3383.3931 3383.3931
2439 2.548863e-08 -2213.3374 -2213.3374 -3383.3931 3383.3931
Loop time of 0.00205517 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33735604 -2213.33735604 -2213.33735604
Force two-norm initial, final = 0.00625243 0.00625243
Force max component initial, final = 0.000356101 0.000356101
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00184989 (90.0116)
Neigh time (%) = 0 (0)
Comm time (%) = 1.57356e-05 (0.765661)
Outpt time (%) = 0 (0)
Other time (%) = 0.000189543 (9.22274)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2200 2426.2043 -2027.6936 -2027.6936 15565.043 -15565.043
Memory usage per processor = 4.12988 Mbytes
Step Temp PotEng pe Press press
2200 2426.2043 -2027.6936 -2027.6936 15565.043 -15565.043
2210 2383.5106 -2024.913 -2024.913 16138.946 -16138.946
2220 2487.6559 -2031.8428 -2031.8428 15557.978 -15557.978
2230 2524.6053 -2034.4462 -2034.4462 14923.436 -14923.436
2240 2392.1903 -2026.0177 -2026.0177 15400.062 -15400.062
2250 2403.5718 -2027.1142 -2027.1142 13857.29 -13857.29
Loop time of 0.119448 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.81652 Mbytes
Step Temp PotEng pe Press press
2250 2403.5718 -2027.1142 -2027.1142 13857.29 -13857.29
2270 2403.5718 -2213.2943 -2213.2943 13116.974 -13116.974
Loop time of 0.0468979 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.11419788 -2213.27235999 -2213.29433425
Force two-norm initial, final = 71.0239 0.558878
Force max component initial, final = 6.91608 0.0743324
Final line search alpha, max atom move = 0.125 0.00929155
Iterations, force evaluations = 20 40
Pair time (%) = 0.162087 (345.617)
Neigh time (%) = 0.00340199 (7.25405)
Comm time (%) = 0.00088644 (1.89015)
Outpt time (%) = 0.000330925 (0.705629)
Other time (%) = -0.119808 (-255.467)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2250 0 -2213.2824 -2213.2824 -3389.8226 3389.8226
2260 0.014867599 -2213.2833 -2213.2833 -3389.7432 3389.7432
2270 0.12976822 -2213.2901 -2213.2901 -3388.7595 3388.7595
2280 0.40900407 -2213.3118 -2213.3118 -3383.0803 3383.0803
2290 0.026964575 -2213.3332 -2213.3332 -3383.2557 3383.2557
2300 0.013717296 -2213.334 -2213.334 -3383.1705 3383.1705
2310 0.00014924803 -2213.3362 -2213.3362 -3383.2863 3383.2863
2320 0.00062445162 -2213.3364 -2213.3364 -3383.4694 3383.4694
2330 0.0056340047 -2213.3367 -2213.3367 -3383.4448 3383.4448
2340 0.0016338182 -2213.3368 -2213.3368 -3383.4029 3383.4029
2350 0.0004558042 -2213.337 -2213.337 -3383.4286 3383.4286
2360 3.6866828e-05 -2213.3371 -2213.3371 -3383.4422 3383.4422
2370 6.0224808e-05 -2213.3371 -2213.3371 -3383.4141 3383.4141
2380 0.00081673832 -2213.3372 -2213.3372 -3383.4114 3383.4114
2389 0.0028002814 -2213.3373 -2213.3373 -3383.3831 3383.3831
Loop time of 0.133792 on 1 procs for 139 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.28238468 -2213.33732671 -2213.33734868
Force two-norm initial, final = 0.434228 0.00706815
Force max component initial, final = 0.0418506 0.000456248
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 139 139
Pair time (%) = 0.122287 (91.4009)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0011425 (0.853939)
Outpt time (%) = 0.000862122 (0.644375)
Other time (%) = 0.00950027 (7.10078)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2389 0 -2213.3373 -2213.3373 -3383.4024 3383.4024
2390 3.2573179e-08 -2213.3373 -2213.3373 -3383.4024 3383.4024
Loop time of 0.00219393 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33734868 -2213.33734868 -2213.33734868
Force two-norm initial, final = 0.00706815 0.00706815
Force max component initial, final = 0.000456248 0.000456248
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00198984 (90.6977)
Neigh time (%) = 0 (0)
Comm time (%) = 1.69277e-05 (0.771571)
Outpt time (%) = 0 (0)
Other time (%) = 0.000187159 (8.53075)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2250 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2260 2395.2438 -2027.8271 -2027.8271 15316.743 -15316.743
2270 2408.7194 -2029.1022 -2029.1022 14901.23 -14901.23
2280 2406.4286 -2029.3936 -2029.3936 13757.834 -13757.834
2290 2366.7507 -2027.2871 -2027.2871 13369.624 -13369.624
2300 2356.8968 -2027.1899 -2027.1899 14133.971 -14133.971
Loop time of 0.118269 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.31244 Mbytes
Step Temp PotEng pe Press press
2300 2356.8968 -2027.1899 -2027.1899 14133.971 -14133.971
2320 2356.8968 -2213.253 -2213.253 12789.4 -12789.4
Loop time of 0.042491 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.18992693 -2213.2355142 -2213.25298011
Force two-norm initial, final = 69.1599 0.674703
Force max component initial, final = 7.13006 0.070623
Final line search alpha, max atom move = 0.125 0.00882788
Iterations, force evaluations = 20 35
Pair time (%) = 0.156708 (368.802)
Neigh time (%) = 0.00341988 (8.04848)
Comm time (%) = 0.000841618 (1.9807)
Outpt time (%) = 0.000328064 (0.772079)
Other time (%) = -0.118806 (-279.603)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2300 0 -2213.2824 -2213.2824 -3389.8226 3389.8226
2310 0.014925215 -2213.2833 -2213.2833 -3389.7428 3389.7428
2320 0.13719432 -2213.2902 -2213.2902 -3388.6962 3388.6962
2330 0.39852852 -2213.3116 -2213.3116 -3383.1613 3383.1613
2340 0.037363958 -2213.3342 -2213.3342 -3382.1373 3382.1373
2350 9.4992839e-05 -2213.335 -2213.335 -3382.9091 3382.9091
2360 0.0047414079 -2213.3353 -2213.3353 -3383.051 3383.051
2370 0.022402735 -2213.3366 -2213.3366 -3383.1194 3383.1194
2380 0.0013912718 -2213.3372 -2213.3372 -3383.6176 3383.6176
2390 1.6551745e-06 -2213.3373 -2213.3373 -3383.4962 3383.4962
2400 0.00020621069 -2213.3373 -2213.3373 -3383.4754 3383.4754
2409 0.0010031246 -2213.3373 -2213.3373 -3383.4205 3383.4205
Loop time of 0.105863 on 1 procs for 109 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.28238468 -2213.33733265 -2213.33734221
Force two-norm initial, final = 0.434228 0.00808258
Force max component initial, final = 0.0418506 0.000563796
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 109 109
Pair time (%) = 0.0961504 (90.8254)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000880957 (0.832168)
Outpt time (%) = 0.000671625 (0.634429)
Other time (%) = 0.00815988 (7.70797)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2409 0 -2213.3373 -2213.3373 -3383.4274 3383.4274
2410 4.2594053e-08 -2213.3373 -2213.3373 -3383.4274 3383.4274
Loop time of 0.00220513 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33734221 -2213.33734221 -2213.33734221
Force two-norm initial, final = 0.00808258 0.00808258
Force max component initial, final = 0.000563796 0.000563796
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00199008 (90.2476)
Neigh time (%) = 0 (0)
Comm time (%) = 1.71661e-05 (0.778463)
Outpt time (%) = 0 (0)
Other time (%) = 0.000197887 (8.97394)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2300 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2310 2391.1365 -2027.8682 -2027.8682 15281.244 -15281.244
2320 2400.7458 -2029.3313 -2029.3313 14813.174 -14813.174
2330 2393.23 -2029.8903 -2029.8903 13612.624 -13612.624
2340 2346.9036 -2028.1418 -2028.1418 13162.208 -13162.208
2350 2330.5209 -2028.5753 -2028.5753 13847.924 -13847.924
Loop time of 0.118125 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.80835 Mbytes
Step Temp PotEng pe Press press
2350 2330.5209 -2028.5753 -2028.5753 13847.924 -13847.924
2370 2330.5209 -2213.2129 -2213.2129 12608.088 -12608.088
Loop time of 0.0424631 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2028.57532784 -2213.19294631 -2213.21286413
Force two-norm initial, final = 68.8643 0.66136
Force max component initial, final = 7.09231 0.162663
Final line search alpha, max atom move = 0.0576374 0.00937546
Iterations, force evaluations = 20 35
Pair time (%) = 0.156569 (368.717)
Neigh time (%) = 0.00340486 (8.01839)
Comm time (%) = 0.000836372 (1.96965)
Outpt time (%) = 0.000325918 (0.767533)
Other time (%) = -0.118673 (-279.473)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2350 0 -2213.2824 -2213.2824 -3389.8226 3389.8226
2360 0.014829689 -2213.2833 -2213.2833 -3389.7435 3389.7435
2370 0.12725998 -2213.29 -2213.29 -3388.7816 3388.7816
2380 0.41264201 -2213.3118 -2213.3118 -3383.067 3383.067
2390 0.066636465 -2213.3305 -2213.3305 -3379.2145 3379.2145
2400 0.035259879 -2213.3361 -2213.3361 -3382.3682 3382.3682
2410 0.0070847915 -2213.3363 -2213.3363 -3382.6841 3382.6841
2420 0.013250581 -2213.3369 -2213.3369 -3382.5171 3382.5171
2430 3.3930076e-05 -2213.3373 -2213.3373 -3383.1627 3383.1627
2440 4.596409e-06 -2213.3373 -2213.3373 -3383.4408 3383.4408
2450 0.00012282148 -2213.3373 -2213.3373 -3383.4089 3383.4089
2460 0.00057022928 -2213.3374 -2213.3374 -3383.403 3383.403
Loop time of 0.107197 on 1 procs for 110 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.28238468 -2213.33736418 -2213.33736851
Force two-norm initial, final = 0.434228 0.00555508
Force max component initial, final = 0.0418506 0.000456457
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 110 110
Pair time (%) = 0.0970922 (90.5735)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000896692 (0.83649)
Outpt time (%) = 0.000666142 (0.621418)
Other time (%) = 0.00854206 (7.96856)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2460 0 -2213.3374 -2213.3374 -3383.407 3383.407
2461 2.0120087e-08 -2213.3374 -2213.3374 -3383.407 3383.407
Loop time of 0.00205684 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33736851 -2213.33736851 -2213.33736851
Force two-norm initial, final = 0.00555508 0.00555508
Force max component initial, final = 0.000456457 0.000456457
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00185084 (89.9849)
Neigh time (%) = 0 (0)
Comm time (%) = 1.71661e-05 (0.834589)
Outpt time (%) = 0 (0)
Other time (%) = 0.000188828 (9.18048)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2250 2403.5718 -2027.1142 -2027.1142 13857.29 -13857.29
Memory usage per processor = 4.12988 Mbytes
Step Temp PotEng pe Press press
2250 2403.5718 -2027.1142 -2027.1142 13857.29 -13857.29
2260 2410.2855 -2029.3824 -2029.3824 14052.113 -14052.113
2270 2347.7861 -2027.2916 -2027.2916 14695.229 -14695.229
2280 2300.781 -2026.226 -2026.226 15037.837 -15037.837
2290 2252.5922 -2024.9153 -2024.9153 14278.706 -14278.706
2300 2275.6374 -2028.0264 -2028.0264 12994.041 -12994.041
Loop time of 0.120328 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.81652 Mbytes
Step Temp PotEng pe Press press
2300 2275.6374 -2028.0264 -2028.0264 12994.041 -12994.041
2323 2275.6374 -2213.321 -2213.321 12245.044 -12245.044
Loop time of 0.0598781 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2028.02636241 -2213.30127624 -2213.3210167
Force two-norm initial, final = 70.0647 0.573053
Force max component initial, final = 5.6851 0.0497961
Final line search alpha, max atom move = 0.101402 0.00504945
Iterations, force evaluations = 23 54
Pair time (%) = 0.175696 (293.423)
Neigh time (%) = 0.00341988 (5.7114)
Comm time (%) = 0.000989199 (1.65202)
Outpt time (%) = 0.000329256 (0.549877)
Other time (%) = -0.120556 (-201.336)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2300 0 -2213.2943 -2213.2943 -3390.9182 3390.9182
2310 0.024136809 -2213.2957 -2213.2957 -3390.7932 3390.7932
2320 0.17001886 -2213.3042 -2213.3042 -3388.7691 3388.7691
2330 0.31491918 -2213.3208 -2213.3208 -3379.9678 3379.9678
2340 0.00025034206 -2213.3293 -2213.3293 -3384.5669 3384.5669
2350 0.01875359 -2213.3304 -2213.3304 -3384.2099 3384.2099
2360 0.077349494 -2213.3345 -2213.3345 -3383.3829 3383.3829
2370 0.014223952 -2213.3353 -2213.3353 -3383.2705 3383.2705
2380 0.004353049 -2213.3358 -2213.3358 -3383.7192 3383.7192
2390 0.0014436179 -2213.3367 -2213.3367 -3383.3699 3383.3699
2400 0.00055063352 -2213.3368 -2213.3368 -3383.4039 3383.4039
2410 0.0046598331 -2213.3371 -2213.3371 -3383.3652 3383.3652
2420 1.8974253e-05 -2213.3373 -2213.3373 -3383.4568 3383.4568
2425 0.00038927616 -2213.3374 -2213.3374 -3383.3972 3383.3972
Loop time of 0.120389 on 1 procs for 125 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.29433425 -2213.3373581 -2213.3373596
Force two-norm initial, final = 0.558878 0.00619342
Force max component initial, final = 0.0743324 0.000413113
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 125 125
Pair time (%) = 0.110042 (91.4055)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00100255 (0.832759)
Outpt time (%) = 0.000794172 (0.659672)
Other time (%) = 0.00855017 (7.10212)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2425 0 -2213.3374 -2213.3374 -3383.3999 3383.3999
2426 2.500981e-08 -2213.3374 -2213.3374 -3383.3999 3383.3999
Loop time of 0.00206804 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3373596 -2213.3373596 -2213.3373596
Force two-norm initial, final = 0.00619342 0.00619342
Force max component initial, final = 0.000413113 0.000413113
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00184989 (89.4512)
Neigh time (%) = 0 (0)
Comm time (%) = 1.5974e-05 (0.772423)
Outpt time (%) = 0 (0)
Other time (%) = 0.000202179 (9.77634)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2300 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2310 2380.7296 -2027.995 -2027.995 15187.413 -15187.413
2320 2389.147 -2029.871 -2029.871 14657.038 -14657.038
2330 2383.0581 -2030.6431 -2030.6431 13478.02 -13478.02
2340 2340.8432 -2028.8741 -2028.8741 13117.534 -13117.534
2350 2334.2285 -2029.2637 -2029.2637 13911.363 -13911.363
Loop time of 0.118072 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.31244 Mbytes
Step Temp PotEng pe Press press
2350 2334.2285 -2029.2637 -2029.2637 13911.363 -13911.363
2370 2334.2285 -2213.2884 -2213.2884 12640.043 -12640.043
Loop time of 0.0424378 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2029.26374657 -2213.27181045 -2213.28840244
Force two-norm initial, final = 68.8307 0.413991
Force max component initial, final = 7.08506 0.0427917
Final line search alpha, max atom move = 0.0625 0.00267448
Iterations, force evaluations = 20 35
Pair time (%) = 0.156347 (368.414)
Neigh time (%) = 0.00340891 (8.03272)
Comm time (%) = 0.000833035 (1.96295)
Outpt time (%) = 0.000337362 (0.794957)
Other time (%) = -0.118488 (-279.204)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2350 0 -2213.2943 -2213.2943 -3390.9182 3390.9182
2360 0.023970862 -2213.2957 -2213.2957 -3390.7942 3390.7942
2370 0.15253986 -2213.304 -2213.304 -3388.9769 3388.9769
2380 0.34917553 -2213.3212 -2213.3212 -3380.2184 3380.2184
2390 0.13068998 -2213.334 -2213.334 -3382.3525 3382.3525
2400 0.013402172 -2213.3348 -2213.3348 -3383.2628 3383.2628
2410 0.0020907987 -2213.3359 -2213.3359 -3383.6305 3383.6305
2420 0.0038582762 -2213.3367 -2213.3367 -3383.3628 3383.3628
2430 0.00054329765 -2213.3368 -2213.3368 -3383.4735 3383.4735
2440 0.0024343207 -2213.3369 -2213.3369 -3383.3618 3383.3618
2450 0.011468526 -2213.3371 -2213.3371 -3383.5393 3383.5393
2460 0.0010937678 -2213.3373 -2213.3373 -3383.3954 3383.3954
2470 8.015414e-05 -2213.3373 -2213.3373 -3383.4166 3383.4166
2478 0.00024649835 -2213.3374 -2213.3374 -3383.3954 3383.3954
Loop time of 0.125273 on 1 procs for 128 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.29433425 -2213.33734996 -2213.3373529
Force two-norm initial, final = 0.558878 0.00804009
Force max component initial, final = 0.0743324 0.000687557
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 128 128
Pair time (%) = 0.113137 (90.312)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00103331 (0.824844)
Outpt time (%) = 0.00079298 (0.633002)
Other time (%) = 0.0103102 (8.23016)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2478 0 -2213.3374 -2213.3374 -3383.3971 3383.3971
2479 4.2147419e-08 -2213.3374 -2213.3374 -3383.3971 3383.3971
Loop time of 0.00215888 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3373529 -2213.3373529 -2213.3373529
Force two-norm initial, final = 0.00804009 0.00804009
Force max component initial, final = 0.000687557 0.000687557
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.0018549 (85.9194)
Neigh time (%) = 0 (0)
Comm time (%) = 1.62125e-05 (0.750966)
Outpt time (%) = 0 (0)
Other time (%) = 0.000287771 (13.3297)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2350 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2360 2390.3744 -2027.8852 -2027.8852 15273.05 -15273.05
2370 2402.6781 -2029.3579 -2029.3579 14823.354 -14823.354
2380 2399.8675 -2029.7828 -2029.7828 13677.126 -13677.126
2390 2360.4511 -2027.74 -2027.74 13311.098 -13311.098
2400 2353.2722 -2027.7319 -2027.7319 14102.668 -14102.668
Loop time of 0.124446 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.80835 Mbytes
Step Temp PotEng pe Press press
2400 2353.2722 -2027.7319 -2027.7319 14102.668 -14102.668
2421 2353.2722 -2213.2666 -2213.2666 12770.399 -12770.399
Loop time of 0.049094 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.73186519 -2213.25410606 -2213.26657095
Force two-norm initial, final = 69.0886 0.405049
Force max component initial, final = 7.11985 0.0330954
Final line search alpha, max atom move = 0.0604906 0.00200196
Iterations, force evaluations = 21 39
Pair time (%) = 0.168747 (343.723)
Neigh time (%) = 0.00372434 (7.58614)
Comm time (%) = 0.000941038 (1.91681)
Outpt time (%) = 0.000397921 (0.810529)
Other time (%) = -0.124717 (-254.037)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2400 0 -2213.2943 -2213.2943 -3390.9182 3390.9182
2410 0.02396018 -2213.2957 -2213.2957 -3390.7943 3390.7943
2420 0.15036092 -2213.304 -2213.304 -3389.0016 3389.0016
2430 0.34687934 -2213.3211 -2213.3211 -3380.2256 3380.2256
2440 0.15154679 -2213.334 -2213.334 -3382.1941 3382.1941
2450 0.013020656 -2213.3348 -2213.3348 -3383.1942 3383.1942
2460 0.0019208998 -2213.3359 -2213.3359 -3383.4417 3383.4417
2470 0.0035857454 -2213.3367 -2213.3367 -3383.3529 3383.3529
2480 0.00052367526 -2213.3368 -2213.3368 -3383.4499 3383.4499
2490 0.0023476539 -2213.3369 -2213.3369 -3383.3632 3383.3632
2500 0.012190441 -2213.3372 -2213.3372 -3383.5005 3383.5005
2510 0.00066601256 -2213.3373 -2213.3373 -3383.4024 3383.4024
2520 6.2592734e-05 -2213.3373 -2213.3373 -3383.4174 3383.4174
2530 0.00032331514 -2213.3374 -2213.3374 -3383.4122 3383.4122
2533 0.0004632489 -2213.3374 -2213.3374 -3383.4029 3383.4029
Loop time of 0.134638 on 1 procs for 133 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.29433425 -2213.33736108 -2213.33736567
Force two-norm initial, final = 0.558878 0.00589515
Force max component initial, final = 0.0743324 0.000441474
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 133 133
Pair time (%) = 0.121371 (90.146)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00121784 (0.90453)
Outpt time (%) = 0.00125265 (0.930384)
Other time (%) = 0.0107968 (8.01912)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2533 0 -2213.3374 -2213.3374 -3383.4061 3383.4061
2534 2.2658874e-08 -2213.3374 -2213.3374 -3383.4061 3383.4061
Loop time of 0.00217009 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33736567 -2213.33736567 -2213.33736567
Force two-norm initial, final = 0.00589515 0.00589515
Force max component initial, final = 0.000441474 0.000441474
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00195503 (90.0901)
Neigh time (%) = 0 (0)
Comm time (%) = 1.71661e-05 (0.791035)
Outpt time (%) = 0 (0)
Other time (%) = 0.000197887 (9.11887)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2300 2275.6374 -2028.0264 -2028.0264 12994.041 -12994.041
Memory usage per processor = 4.12988 Mbytes
Step Temp PotEng pe Press press
2300 2275.6374 -2028.0264 -2028.0264 12994.041 -12994.041
2310 2393.8006 -2036.1814 -2036.1814 13437.911 -13437.911
2320 2385.0972 -2035.9264 -2035.9264 15254.866 -15254.866
2330 2357.5343 -2034.3968 -2034.3968 15661.916 -15661.916
2340 2412.4104 -2038.2628 -2038.2628 16488.481 -16488.481
2350 2388.0608 -2036.9015 -2036.9015 16786.512 -16786.512
Loop time of 0.122918 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.81652 Mbytes
Step Temp PotEng pe Press press
2350 2388.0608 -2036.9015 -2036.9015 16786.512 -16786.512
2372 2388.0608 -2213.307 -2213.307 13020.166 -13020.166
Loop time of 0.0549471 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2036.9014725 -2213.28693903 -2213.30695675
Force two-norm initial, final = 69.4128 0.481256
Force max component initial, final = 6.3096 0.0519309
Final line search alpha, max atom move = 0.0625 0.00324568
Iterations, force evaluations = 22 48
Pair time (%) = 0.1732 (315.212)
Neigh time (%) = 0.003546 (6.45347)
Comm time (%) = 0.00100327 (1.82587)
Outpt time (%) = 0.000332117 (0.60443)
Other time (%) = -0.123134 (-224.096)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2350 0 -2213.321 -2213.321 -3384.186 3384.186
2360 0.024435047 -2213.3225 -2213.3225 -3383.9428 3383.9428
2370 0.091217078 -2213.3277 -2213.3277 -3382.2544 3382.2544
2380 0.10208691 -2213.331 -2213.331 -3385.2785 3385.2785
2390 0.00055307396 -2213.3336 -2213.3336 -3384.6909 3384.6909
2400 0.014362621 -2213.3348 -2213.3348 -3383.1394 3383.1394
2410 0.005259092 -2213.3357 -2213.3357 -3383.6221 3383.6221
2420 0.01510413 -2213.3362 -2213.3362 -3383.6911 3383.6911
2430 0.0026459557 -2213.3368 -2213.3368 -3383.6216 3383.6216
2440 0.0043243712 -2213.337 -2213.337 -3383.3686 3383.3686
2450 0.00062796843 -2213.3371 -2213.3371 -3383.4078 3383.4078
2460 0.0021186962 -2213.3372 -2213.3372 -3383.4795 3383.4795
2470 0.00093491387 -2213.3373 -2213.3373 -3383.3614 3383.3614
2480 7.8953866e-05 -2213.3374 -2213.3374 -3383.4131 3383.4131
2483 0.00026057132 -2213.3374 -2213.3374 -3383.4004 3383.4004
Loop time of 0.131514 on 1 procs for 133 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3210167 -2213.33735586 -2213.33735925
Force two-norm initial, final = 0.573053 0.00609657
Force max component initial, final = 0.0497961 0.000408485
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 133 133
Pair time (%) = 0.12022 (91.412)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00117207 (0.891209)
Outpt time (%) = 0.000979185 (0.744548)
Other time (%) = 0.00914311 (6.95219)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2483 0 -2213.3374 -2213.3374 -3383.4022 3383.4022
2484 2.4233702e-08 -2213.3374 -2213.3374 -3383.4022 3383.4022
Loop time of 0.00212002 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33735925 -2213.33735925 -2213.33735925
Force two-norm initial, final = 0.00609657 0.00609657
Force max component initial, final = 0.000408485 0.000408485
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00190616 (89.9123)
Neigh time (%) = 0 (0)
Comm time (%) = 1.62125e-05 (0.764732)
Outpt time (%) = 0 (0)
Other time (%) = 0.000197649 (9.32299)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2350 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2360 2396.4951 -2027.8142 -2027.8142 15327.611 -15327.611
2370 2411.0217 -2029.0329 -2029.0329 14927.076 -14927.076
2380 2410.1306 -2029.2496 -2029.2496 13798.824 -13798.824
2390 2372.3525 -2027.0456 -2027.0456 13427.504 -13427.504
2400 2364.6713 -2026.7955 -2026.7955 14217.027 -14217.027
Loop time of 0.121105 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.31244 Mbytes
Step Temp PotEng pe Press press
2400 2364.6713 -2026.7955 -2026.7955 14217.027 -14217.027
2424 2364.6713 -2213.2979 -2213.2979 12851.731 -12851.731
Loop time of 0.0601358 on 1 procs for 24 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.79546154 -2213.28373128 -2213.29785893
Force two-norm initial, final = 69.2435 0.327326
Force max component initial, final = 7.14077 0.0334636
Final line search alpha, max atom move = 0.054895 0.00183698
Iterations, force evaluations = 24 53
Pair time (%) = 0.176634 (293.725)
Neigh time (%) = 0.00351524 (5.8455)
Comm time (%) = 0.00100374 (1.66912)
Outpt time (%) = 0.000329971 (0.54871)
Other time (%) = -0.121347 (-201.788)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2400 0 -2213.321 -2213.321 -3384.186 3384.186
2410 0.024501159 -2213.3225 -2213.3225 -3383.9422 3383.9422
2420 0.093404133 -2213.3277 -2213.3277 -3382.2289 3382.2289
2430 0.09588354 -2213.3308 -2213.3308 -3385.3794 3385.3794
2440 0.00052563339 -2213.3336 -2213.3336 -3384.6683 3384.6683
2450 0.013765662 -2213.3347 -2213.3347 -3383.1688 3383.1688
2460 0.07269088 -2213.3361 -2213.3361 -3382.5478 3382.5478
2470 0.012411042 -2213.3367 -2213.3367 -3383.5114 3383.5114
2480 0.0015003043 -2213.3368 -2213.3368 -3383.5746 3383.5746
2490 0.0032965085 -2213.337 -2213.337 -3383.5172 3383.5172
2500 0.00022872105 -2213.3372 -2213.3372 -3383.3879 3383.3879
2510 0.0017233536 -2213.3373 -2213.3373 -3383.4068 3383.4068
2520 1.3302277e-05 -2213.3374 -2213.3374 -3383.4084 3383.4084
2530 9.9340317e-05 -2213.3374 -2213.3374 -3383.3856 3383.3856
2531 0.00014963483 -2213.3374 -2213.3374 -3383.3936 3383.3936
Loop time of 0.129195 on 1 procs for 131 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3210167 -2213.33737001 -2213.33737209
Force two-norm initial, final = 0.573053 0.00490692
Force max component initial, final = 0.0497961 0.00035626
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 131 131
Pair time (%) = 0.117875 (91.2382)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00112295 (0.86919)
Outpt time (%) = 0.000858784 (0.664718)
Other time (%) = 0.00933814 (7.22793)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2531 0 -2213.3374 -2213.3374 -3383.3947 3383.3947
2532 1.5698845e-08 -2213.3374 -2213.3374 -3383.3947 3383.3947
Loop time of 0.00209403 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737209 -2213.33737209 -2213.33737209
Force two-norm initial, final = 0.00490692 0.00490692
Force max component initial, final = 0.00035626 0.00035626
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00189018 (90.2653)
Neigh time (%) = 0 (0)
Comm time (%) = 1.57356e-05 (0.751452)
Outpt time (%) = 0 (0)
Other time (%) = 0.000188112 (8.98326)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2400 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2410 2396.5357 -2027.8133 -2027.8133 15328.051 -15328.051
2420 2410.917 -2029.0315 -2029.0315 14926.519 -14926.519
2430 2409.7759 -2029.2554 -2029.2554 13795.367 -13795.367
2440 2371.6153 -2027.0672 -2027.0672 13419.445 -13419.445
2450 2363.3932 -2026.8415 -2026.8415 14202.831 -14202.831
Loop time of 0.121095 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.80835 Mbytes
Step Temp PotEng pe Press press
2450 2363.3932 -2026.8415 -2026.8415 14202.831 -14202.831
2474 2363.3932 -2213.3247 -2213.3247 12844.858 -12844.858
Loop time of 0.058162 on 1 procs for 24 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.84148939 -2213.3181166 -2213.32469281
Force two-norm initial, final = 69.2313 0.25484
Force max component initial, final = 7.13927 0.0303204
Final line search alpha, max atom move = 0.0625 0.00189502
Iterations, force evaluations = 24 51
Pair time (%) = 0.174609 (300.212)
Neigh time (%) = 0.00351477 (6.04307)
Comm time (%) = 0.00101471 (1.74463)
Outpt time (%) = 0.000335217 (0.57635)
Other time (%) = -0.121312 (-208.576)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2450 0 -2213.321 -2213.321 -3384.186 3384.186
2460 0.024562675 -2213.3225 -2213.3225 -3383.9418 3383.9418
2470 0.09923487 -2213.3278 -2213.3278 -3382.1791 3382.1791
2480 0.090866579 -2213.3306 -2213.3306 -3385.4655 3385.4655
2490 0.00036537163 -2213.3339 -2213.3339 -3384.5402 3384.5402
2500 0.012547112 -2213.3348 -2213.3348 -3383.3282 3383.3282
2510 0.0032691262 -2213.3357 -2213.3357 -3383.5556 3383.5556
2520 0.012418268 -2213.3362 -2213.3362 -3383.6597 3383.6597
2530 2.0574085e-05 -2213.3368 -2213.3368 -3383.5876 3383.5876
2540 0.001079706 -2213.3369 -2213.3369 -3383.4188 3383.4188
2550 0.0057313792 -2213.3371 -2213.3371 -3383.175 3383.175
2560 0.0001334048 -2213.3373 -2213.3373 -3383.3898 3383.3898
2562 0.00021256673 -2213.3373 -2213.3373 -3383.4036 3383.4036
Loop time of 0.11182 on 1 procs for 112 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3210167 -2213.33732818 -2213.33732993
Force two-norm initial, final = 0.573053 0.00864968
Force max component initial, final = 0.0497961 0.000610058
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 112 112
Pair time (%) = 0.101031 (90.3515)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000922203 (0.824721)
Outpt time (%) = 0.000738144 (0.660118)
Other time (%) = 0.00912857 (8.16363)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2562 0 -2213.3373 -2213.3373 -3383.405 3383.405
2563 4.8780797e-08 -2213.3373 -2213.3373 -3383.405 3383.405
Loop time of 0.00212097 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33732993 -2213.33732993 -2213.33732993
Force two-norm initial, final = 0.00864968 0.00864968
Force max component initial, final = 0.000610058 0.000610058
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00185704 (87.5562)
Neigh time (%) = 0 (0)
Comm time (%) = 1.62125e-05 (0.764388)
Outpt time (%) = 0 (0)
Other time (%) = 0.000247717 (11.6794)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2350 2388.0608 -2036.9015 -2036.9015 16786.512 -16786.512
Memory usage per processor = 4.12988 Mbytes
Step Temp PotEng pe Press press
2350 2388.0608 -2036.9015 -2036.9015 16786.512 -16786.512
2360 2332.2762 -2033.5135 -2033.5135 16451.832 -16451.832
2370 2373.1448 -2036.4824 -2036.4824 16517.566 -16517.566
2380 2314.0236 -2032.8075 -2032.8075 16979.187 -16979.187
2390 2354.2204 -2035.6404 -2035.6404 15711.324 -15711.324
2400 2366.8588 -2036.6159 -2036.6159 15411.667 -15411.667
Loop time of 0.12073 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.81652 Mbytes
Step Temp PotEng pe Press press
2400 2366.8588 -2036.6159 -2036.6159 15411.667 -15411.667
2422 2366.8588 -2213.2993 -2213.2993 12864.715 -12864.715
Loop time of 0.051008 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2036.61592584 -2213.28375734 -2213.29931474
Force two-norm initial, final = 68.5711 0.498682
Force max component initial, final = 6.85065 0.0454501
Final line search alpha, max atom move = 0.125 0.00568126
Iterations, force evaluations = 22 43
Pair time (%) = 0.167147 (327.688)
Neigh time (%) = 0.00353098 (6.9224)
Comm time (%) = 0.000908613 (1.78132)
Outpt time (%) = 0.000420809 (0.824986)
Other time (%) = -0.120999 (-237.216)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2400 0 -2213.307 -2213.307 -3381.196 3381.196
2410 0.018189284 -2213.308 -2213.308 -3381.5982 3381.5982
2420 0.16557901 -2213.3159 -2213.3159 -3384.3226 3384.3226
2430 0.21399096 -2213.3284 -2213.3284 -3381.2665 3381.2665
2440 0.00021402515 -2213.3326 -2213.3326 -3382.9327 3382.9327
2450 0.022820559 -2213.3339 -2213.3339 -3384.1941 3384.1941
2460 0.00019130829 -2213.336 -2213.336 -3383.2448 3383.2448
2470 0.0096314113 -2213.3366 -2213.3366 -3383.4905 3383.4905
2480 0.0023157305 -2213.3368 -2213.3368 -3383.4329 3383.4329
2490 0.00058756774 -2213.3371 -2213.3371 -3383.3953 3383.3953
2500 0.00031080847 -2213.3372 -2213.3372 -3383.4019 3383.4019
2510 0.0022039693 -2213.3373 -2213.3373 -3383.405 3383.405
2520 4.8647358e-06 -2213.3374 -2213.3374 -3383.3966 3383.3966
2523 1.971264e-05 -2213.3374 -2213.3374 -3383.3966 3383.3966
Loop time of 0.124335 on 1 procs for 123 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.30695675 -2213.33736161 -2213.33736193
Force two-norm initial, final = 0.481256 0.00575462
Force max component initial, final = 0.0519309 0.000379048
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 123 123
Pair time (%) = 0.110063 (88.5216)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00116706 (0.93864)
Outpt time (%) = 0.000810146 (0.651583)
Other time (%) = 0.0122945 (9.88823)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2523 0 -2213.3374 -2213.3374 -3383.3967 3383.3967
2524 2.1591479e-08 -2213.3374 -2213.3374 -3383.3967 3383.3967
Loop time of 0.00216103 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33736193 -2213.33736193 -2213.33736193
Force two-norm initial, final = 0.00575462 0.00575462
Force max component initial, final = 0.000379048 0.000379048
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00190401 (88.1068)
Neigh time (%) = 0 (0)
Comm time (%) = 1.71661e-05 (0.794351)
Outpt time (%) = 0 (0)
Other time (%) = 0.000239849 (11.0989)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2400 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2410 2397.7688 -2027.7989 -2027.7989 15339.056 -15339.056
2420 2412.5298 -2028.9664 -2028.9664 14946.895 -14946.895
2430 2411.5919 -2029.1524 -2029.1524 13817.535 -13817.535
2440 2373.4293 -2026.9431 -2026.9431 13436.858 -13436.858
2450 2364.6364 -2026.6897 -2026.6897 14214.301 -14214.301
Loop time of 0.121078 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.31244 Mbytes
Step Temp PotEng pe Press press
2450 2364.6364 -2026.6897 -2026.6897 14214.301 -14214.301
2471 2364.6364 -2213.2814 -2213.2814 12862.404 -12862.404
Loop time of 0.046386 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2026.68971759 -2213.26482508 -2213.28141777
Force two-norm initial, final = 69.2525 0.70445
Force max component initial, final = 7.14223 0.0836465
Final line search alpha, max atom move = 0.25 0.0209116
Iterations, force evaluations = 21 38
Pair time (%) = 0.163125 (351.669)
Neigh time (%) = 0.00348854 (7.52068)
Comm time (%) = 0.000864029 (1.86269)
Outpt time (%) = 0.000329733 (0.710846)
Other time (%) = -0.121422 (-261.763)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2450 0 -2213.307 -2213.307 -3381.196 3381.196
2460 0.018180123 -2213.308 -2213.308 -3381.5982 3381.5982
2470 0.15684771 -2213.3158 -2213.3158 -3384.366 3384.366
2480 0.22046467 -2213.3284 -2213.3284 -3381.0621 3381.0621
2490 0.062304258 -2213.3328 -2213.3328 -3382.6345 3382.6345
2500 0.025869617 -2213.3345 -2213.3345 -3383.875 3383.875
2510 0.0025412277 -2213.3364 -2213.3364 -3383.1701 3383.1701
2520 0.00095850595 -2213.3365 -2213.3365 -3383.6316 3383.6316
2530 0.0048765472 -2213.3368 -2213.3368 -3383.2483 3383.2483
2540 0.0014821382 -2213.3372 -2213.3372 -3383.359 3383.359
2550 0.00039110736 -2213.3372 -2213.3372 -3383.4035 3383.4035
2560 0.0016424847 -2213.3373 -2213.3373 -3383.4556 3383.4556
2570 2.9377102e-05 -2213.3373 -2213.3373 -3383.4119 3383.4119
2580 7.0937056e-06 -2213.3373 -2213.3373 -3383.3988 3383.3988
2590 0.00010627802 -2213.3373 -2213.3373 -3383.4002 3383.4002
2600 0.00058242432 -2213.3374 -2213.3374 -3383.3932 3383.3932
2610 7.1444996e-06 -2213.3374 -2213.3374 -3383.3947 3383.3947
2612 1.6230703e-05 -2213.3374 -2213.3374 -3383.3953 3383.3953
Loop time of 0.161645 on 1 procs for 162 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.30695675 -2213.33738342 -2213.33738365
Force two-norm initial, final = 0.481256 0.00372773
Force max component initial, final = 0.0519309 0.000320677
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 162 162
Pair time (%) = 0.147224 (91.0788)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00131655 (0.814469)
Outpt time (%) = 0.00107503 (0.665056)
Other time (%) = 0.0120292 (7.44172)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2612 0 -2213.3374 -2213.3374 -3383.3954 3383.3954
2613 9.0601814e-09 -2213.3374 -2213.3374 -3383.3954 3383.3954
Loop time of 0.00220108 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738365 -2213.33738365 -2213.33738365
Force two-norm initial, final = 0.00372773 0.00372773
Force max component initial, final = 0.000320677 0.000320677
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.0019362 (87.9658)
Neigh time (%) = 0 (0)
Comm time (%) = 1.57356e-05 (0.714905)
Outpt time (%) = 0 (0)
Other time (%) = 0.000249147 (11.3193)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2450 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2460 2394.9564 -2027.829 -2027.829 15314.431 -15314.431
2470 2407.8988 -2029.1194 -2029.1194 14893.014 -14893.014
2480 2405.0352 -2029.4425 -2029.4425 13742.36 -13742.36
2490 2364.9068 -2027.3747 -2027.3747 13348.894 -13348.894
2500 2355.0465 -2027.3166 -2027.3166 14112.38 -14112.38
Loop time of 0.12358 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.80835 Mbytes
Step Temp PotEng pe Press press
2500 2355.0465 -2027.3166 -2027.3166 14112.38 -14112.38
2523 2355.0465 -2213.3154 -2213.3154 12789.52 -12789.52
Loop time of 0.0536411 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.31661856 -2213.30142478 -2213.31535033
Force two-norm initial, final = 69.1347 0.476573
Force max component initial, final = 7.12686 0.0601496
Final line search alpha, max atom move = 0.0792923 0.0047694
Iterations, force evaluations = 23 46
Pair time (%) = 0.172709 (321.972)
Neigh time (%) = 0.00349355 (6.51282)
Comm time (%) = 0.00100446 (1.87255)
Outpt time (%) = 0.000332117 (0.619147)
Other time (%) = -0.123899 (-230.977)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2500 0 -2213.307 -2213.307 -3381.196 3381.196
2510 0.018047875 -2213.308 -2213.308 -3381.598 3381.598
2520 0.14319076 -2213.3156 -2213.3156 -3384.393 3384.393
2530 0.25468186 -2213.3289 -2213.3289 -3380.9672 3380.9672
2540 0.056941333 -2213.3325 -2213.3325 -3383.0963 3383.0963
2550 0.028259241 -2213.3343 -2213.3343 -3382.9115 3382.9115
2560 0.0055107411 -2213.3364 -2213.3364 -3383.6265 3383.6265
2570 0.00065858332 -2213.3366 -2213.3366 -3383.4436 3383.4436
2580 0.0056706084 -2213.3369 -2213.3369 -3383.3307 3383.3307
2590 0.00020004931 -2213.3373 -2213.3373 -3383.457 3383.457
2600 0.00032656529 -2213.3373 -2213.3373 -3383.4445 3383.4445
2610 0.0011945625 -2213.3374 -2213.3374 -3383.3764 3383.3764
2613 1.5438392e-05 -2213.3374 -2213.3374 -3383.3862 3383.3862
Loop time of 0.112168 on 1 procs for 113 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.30695675 -2213.33736432 -2213.33736474
Force two-norm initial, final = 0.481256 0.00664354
Force max component initial, final = 0.0519309 0.000566895
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 113 113
Pair time (%) = 0.102127 (91.048)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000925541 (0.825139)
Outpt time (%) = 0.000790119 (0.704408)
Other time (%) = 0.00832558 (7.42243)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2613 0 -2213.3374 -2213.3374 -3383.3863 3383.3863
2614 2.8777174e-08 -2213.3374 -2213.3374 -3383.3863 3383.3863
Loop time of 0.00211596 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33736474 -2213.33736474 -2213.33736474
Force two-norm initial, final = 0.00664354 0.00664354
Force max component initial, final = 0.000566895 0.000566895
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00190306 (89.938)
Neigh time (%) = 0 (0)
Comm time (%) = 1.4782e-05 (0.698592)
Outpt time (%) = 0 (0)
Other time (%) = 0.000198126 (9.36338)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2500 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2510 2391.4653 -2027.8678 -2027.8678 15283.588 -15283.588
2520 2402.7061 -2029.3067 -2029.3067 14830.477 -14830.477
2530 2398.2796 -2029.7706 -2029.7706 13663.228 -13663.228
2540 2356.7528 -2027.8259 -2027.8259 13266.674 -13266.674
2550 2346.753 -2027.9392 -2027.9392 14026.792 -14026.792
Loop time of 0.120725 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.30426 Mbytes
Step Temp PotEng pe Press press
2550 2346.753 -2027.9392 -2027.9392 14026.792 -14026.792
2571 2346.753 -2213.2673 -2213.2673 12723.499 -12723.499
Loop time of 0.046308 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.93923895 -2213.25177443 -2213.2673136
Force two-norm initial, final = 69.026 0.525238
Force max component initial, final = 7.11239 0.0927077
Final line search alpha, max atom move = 0.0831899 0.00771234
Iterations, force evaluations = 21 38
Pair time (%) = 0.162641 (351.215)
Neigh time (%) = 0.00346112 (7.47413)
Comm time (%) = 0.000874758 (1.889)
Outpt time (%) = 0.000405073 (0.874736)
Other time (%) = -0.121073 (-261.452)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.11352 Mbytes
Step Temp PotEng pe Press press
2550 0 -2213.307 -2213.307 -3381.196 3381.196
2560 0.018060131 -2213.308 -2213.308 -3381.598 3381.598
2570 0.1425657 -2213.3156 -2213.3156 -3384.3993 3384.3993
2580 0.23728158 -2213.3286 -2213.3286 -3381.0507 3381.0507
2590 0.06148011 -2213.3329 -2213.3329 -3383.1344 3383.1344
2600 0.029400173 -2213.3346 -2213.3346 -3382.9587 3382.9587
2610 0.00065650591 -2213.3365 -2213.3365 -3383.1326 3383.1326
2620 0.0015557012 -2213.3369 -2213.3369 -3383.5639 3383.5639
2630 0.0003471409 -2213.337 -2213.337 -3383.4413 3383.4413
2640 0.0023970804 -2213.3371 -2213.3371 -3383.4377 3383.4377
2650 0.00028149484 -2213.3373 -2213.3373 -3383.4172 3383.4172
2660 0.00012964728 -2213.3373 -2213.3373 -3383.3928 3383.3928
2670 0.00061713131 -2213.3373 -2213.3373 -3383.3852 3383.3852
2680 2.6220663e-06 -2213.3374 -2213.3374 -3383.3935 3383.3935
2690 7.0666939e-05 -2213.3374 -2213.3374 -3383.4014 3383.4014
2700 2.4843042e-06 -2213.3374 -2213.3374 -3383.3947 3383.3947
2702 9.4692414e-06 -2213.3374 -2213.3374 -3383.3948 3383.3948
Loop time of 0.150415 on 1 procs for 152 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.30695675 -2213.33737822 -2213.33737842
Force two-norm initial, final = 0.481256 0.00371103
Force max component initial, final = 0.0519309 0.000326815
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 152 152
Pair time (%) = 0.137302 (91.2821)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00123119 (0.818531)
Outpt time (%) = 0.00100255 (0.666523)
Other time (%) = 0.0108793 (7.23284)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 6.11352 Mbytes
Step Temp PotEng pe Press press
2702 0 -2213.3374 -2213.3374 -3383.3948 3383.3948
2703 8.9792178e-09 -2213.3374 -2213.3374 -3383.3948 3383.3948
Loop time of 0.00210404 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737842 -2213.33737842 -2213.33737842
Force two-norm initial, final = 0.00371103 0.00371103
Force max component initial, final = 0.000326815 0.000326815
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00190115 (90.3569)
Neigh time (%) = 0 (0)
Comm time (%) = 1.69277e-05 (0.804533)
Outpt time (%) = 0 (0)
Other time (%) = 0.000185966 (8.83853)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 6.11352 Mbytes
Step Temp PotEng pe Press press
2550 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2560 2389.4145 -2027.8916 -2027.8916 15265.314 -15265.314
2570 2399.9341 -2029.4154 -2029.4154 14795.917 -14795.917
2580 2394.9514 -2029.9476 -2029.9476 13623.45 -13623.45
2590 2353.0259 -2028.0517 -2028.0517 13230.376 -13230.376
2600 2343.4006 -2028.2365 -2028.2365 13993.758 -13993.758
Loop time of 0.120947 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.80017 Mbytes
Step Temp PotEng pe Press press
2600 2343.4006 -2028.2365 -2028.2365 13993.758 -13993.758
2622 2343.4006 -2213.2972 -2213.2972 12713.263 -12713.263
Loop time of 0.0508509 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2028.23653306 -2213.27970864 -2213.29716109
Force two-norm initial, final = 68.9784 0.771583
Force max component initial, final = 7.10589 0.100529
Final line search alpha, max atom move = 0.0587846 0.00590955
Iterations, force evaluations = 22 43
Pair time (%) = 0.167159 (328.723)
Neigh time (%) = 0.00351405 (6.9105)
Comm time (%) = 0.00103235 (2.03016)
Outpt time (%) = 0.000347137 (0.682658)
Other time (%) = -0.121201 (-238.347)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.60943 Mbytes
Step Temp PotEng pe Press press
2600 0 -2213.307 -2213.307 -3381.196 3381.196
2610 0.018132971 -2213.308 -2213.308 -3381.5982 3381.5982
2620 0.15272291 -2213.3158 -2213.3158 -3384.3705 3384.3705
2630 0.22947086 -2213.3285 -2213.3285 -3380.9348 3380.9348
2640 0.00018544562 -2213.3324 -2213.3324 -3383.1646 3383.1646
2650 0.021744424 -2213.3336 -2213.3336 -3384.2062 3384.2062
2660 0.0013892688 -2213.335 -2213.335 -3383.2662 3383.2662
2670 0.01301189 -2213.3358 -2213.3358 -3383.3732 3383.3732
2680 1.0549442e-05 -2213.3366 -2213.3366 -3383.5605 3383.5605
2690 0.001591511 -2213.3367 -2213.3367 -3383.4649 3383.4649
2700 0.0078777486 -2213.3372 -2213.3372 -3383.3014 3383.3014
2710 2.8314469e-05 -2213.3373 -2213.3373 -3383.423 3383.423
2720 0.00043820676 -2213.3373 -2213.3373 -3383.3957 3383.3957
2728 2.7699696e-05 -2213.3374 -2213.3374 -3383.3945 3383.3945
Loop time of 0.127283 on 1 procs for 128 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.30695675 -2213.33735523 -2213.33735585
Force two-norm initial, final = 0.481256 0.00635255
Force max component initial, final = 0.0519309 0.000399826
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 128 128
Pair time (%) = 0.115845 (91.014)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00105953 (0.832422)
Outpt time (%) = 0.000803947 (0.631622)
Other time (%) = 0.00957417 (7.52195)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 6.60943 Mbytes
Step Temp PotEng pe Press press
2728 0 -2213.3374 -2213.3374 -3383.3946 3383.3946
2729 2.6311471e-08 -2213.3374 -2213.3374 -3383.3946 3383.3946
Loop time of 0.00212097 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33735585 -2213.33735585 -2213.33735585
Force two-norm initial, final = 0.00635255 0.00635255
Force max component initial, final = 0.000399826 0.000399826
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00189805 (89.4897)
Neigh time (%) = 0 (0)
Comm time (%) = 1.81198e-05 (0.854317)
Outpt time (%) = 0 (0)
Other time (%) = 0.000204802 (9.65603)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 6.60943 Mbytes
Step Temp PotEng pe Press press
2450 2364.6364 -2026.6897 -2026.6897 14214.301 -14214.301
Memory usage per processor = 4.12988 Mbytes
Step Temp PotEng pe Press press
2450 2364.6364 -2026.6897 -2026.6897 14214.301 -14214.301
2460 2405.7822 -2030.219 -2030.219 14240.802 -14240.802
2470 2334.4086 -2026.3216 -2026.3216 13265.792 -13265.792
2480 2325.0637 -2026.4365 -2026.4365 11282.319 -11282.319
2490 2371.2479 -2030.1612 -2030.1612 11600.19 -11600.19
2500 2290.647 -2025.4626 -2025.4626 14075.039 -14075.039
Loop time of 0.121514 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.81652 Mbytes
Step Temp PotEng pe Press press
2500 2290.647 -2025.4626 -2025.4626 14075.039 -14075.039
2520 2290.647 -2213.2185 -2213.2185 12340.847 -12340.847
Loop time of 0.0438869 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.46264415 -2213.19693829 -2213.21848619
Force two-norm initial, final = 69.8765 0.704411
Force max component initial, final = 5.70526 0.106027
Final line search alpha, max atom move = 0.0411701 0.00436513
Iterations, force evaluations = 20 35
Pair time (%) = 0.161828 (368.739)
Neigh time (%) = 0.00272775 (6.2154)
Comm time (%) = 0.000828981 (1.8889)
Outpt time (%) = 0.000332117 (0.756757)
Other time (%) = -0.12183 (-277.6)
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: 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2500 0 -2213.2814 -2213.2814 -3378.0783 3378.0783
2510 0.037187211 -2213.2836 -2213.2836 -3379.6881 3379.6881
2520 0.16243442 -2213.2928 -2213.2928 -3390.7957 3390.7957
2530 0.37283624 -2213.31 -2213.31 -3375.7908 3375.7908
2540 0.25055919 -2213.3325 -2213.3325 -3383.3135 3383.3135
2550 0.00015430539 -2213.3332 -2213.3332 -3381.9033 3381.9033
2560 0.00948037 -2213.3338 -2213.3338 -3383.6969 3383.6969
2570 0.031061417 -2213.3352 -2213.3352 -3382.0469 3382.0469
2580 3.7454087e-05 -2213.3369 -2213.3369 -3383.7998 3383.7998
2590 0.0012267236 -2213.337 -2213.337 -3383.3 3383.3
2600 0.0016426719 -2213.3372 -2213.3372 -3382.9604 3382.9604
2610 0.00093906345 -2213.3373 -2213.3373 -3383.4355 3383.4355
2620 0.00067200925 -2213.3373 -2213.3373 -3383.6891 3383.6891
2630 2.0651673e-05 -2213.3373 -2213.3373 -3383.486 3383.486
2640 8.0993178e-05 -2213.3374 -2213.3374 -3383.3252 3383.3252
2643 0.00029433326 -2213.3374 -2213.3374 -3383.3935 3383.3935
Loop time of 0.141367 on 1 procs for 143 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.28141777 -2213.33735883 -2213.337362
Force two-norm initial, final = 0.70445 0.00571095
Force max component initial, final = 0.0836465 0.000385484
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 143 143
Pair time (%) = 0.129114 (91.3326)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00118494 (0.838202)
Outpt time (%) = 0.0009377 (0.663309)
Other time (%) = 0.0101302 (7.16587)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2643 0 -2213.3374 -2213.3374 -3383.3955 3383.3955
2644 2.1265002e-08 -2213.3374 -2213.3374 -3383.3955 3383.3955
Loop time of 0.00211 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.337362 -2213.337362 -2213.337362
Force two-norm initial, final = 0.00571095 0.00571095
Force max component initial, final = 0.000385484 0.000385484
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.0019052 (90.2938)
Neigh time (%) = 0 (0)
Comm time (%) = 1.71661e-05 (0.813559)
Outpt time (%) = 0 (0)
Other time (%) = 0.000187635 (8.89266)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2500 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2510 2391.9043 -2027.8647 -2027.8647 15287.156 -15287.156
2520 2403.9271 -2029.2805 -2029.2805 14842.762 -14842.762
2530 2400.4681 -2029.6971 -2029.6971 13687.095 -13687.095
2540 2360.0551 -2027.687 -2027.687 13302.522 -13302.522
2550 2351.1189 -2027.7146 -2027.7146 14075.035 -14075.035
Loop time of 0.121039 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.31244 Mbytes
Step Temp PotEng pe Press press
2550 2351.1189 -2027.7146 -2027.7146 14075.035 -14075.035
2571 2351.1189 -2213.2662 -2213.2662 12756.035 -12756.035
Loop time of 0.0473371 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.71457381 -2213.25268375 -2213.26622677
Force two-norm initial, final = 69.075 0.345064
Force max component initial, final = 7.11859 0.0373437
Final line search alpha, max atom move = 0.0502218 0.00187547
Iterations, force evaluations = 21 39
Pair time (%) = 0.163976 (346.4)
Neigh time (%) = 0.00351572 (7.42699)
Comm time (%) = 0.000893354 (1.88722)
Outpt time (%) = 0.000335932 (0.709659)
Other time (%) = -0.121384 (-256.424)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2550 0 -2213.2814 -2213.2814 -3378.0783 3378.0783
2560 0.037291415 -2213.2836 -2213.2836 -3379.6889 3379.6889
2570 0.16674537 -2213.2928 -2213.2928 -3390.8401 3390.8401
2580 0.3445975 -2213.3092 -2213.3092 -3375.4815 3375.4815
2590 0.20091635 -2213.3323 -2213.3323 -3383.1414 3383.1414
2600 0.00011089397 -2213.333 -2213.333 -3382.6276 3382.6276
2610 0.0079495138 -2213.3335 -2213.3335 -3383.671 3383.671
2620 0.031367263 -2213.3351 -2213.3351 -3382.5637 3382.5637
2630 2.7568826e-05 -2213.3369 -2213.3369 -3383.759 3383.759
2640 0.0012735193 -2213.337 -2213.337 -3383.3249 3383.3249
2650 0.010850676 -2213.3373 -2213.3373 -3383.0989 3383.0989
2660 0.0047274036 -2213.3373 -2213.3373 -3383.1745 3383.1745
2666 1.1231904e-05 -2213.3374 -2213.3374 -3383.3907 3383.3907
Loop time of 0.115469 on 1 procs for 116 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.28141777 -2213.33735879 -2213.33735901
Force two-norm initial, final = 0.70445 0.00963911
Force max component initial, final = 0.0836465 0.000968289
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 116 116
Pair time (%) = 0.105098 (91.0186)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000965834 (0.836444)
Outpt time (%) = 0.000735998 (0.637399)
Other time (%) = 0.0086689 (7.50756)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2666 0 -2213.3374 -2213.3374 -3383.3907 3383.3907
2667 6.057913e-08 -2213.3374 -2213.3374 -3383.3907 3383.3907
Loop time of 0.00212598 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33735901 -2213.33735901 -2213.33735901
Force two-norm initial, final = 0.00963911 0.00963911
Force max component initial, final = 0.000968289 0.000968289
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00190306 (89.5144)
Neigh time (%) = 0 (0)
Comm time (%) = 1.69277e-05 (0.796232)
Outpt time (%) = 0 (0)
Other time (%) = 0.000205994 (9.68936)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2550 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2560 2391.6764 -2027.8669 -2027.8669 15285.212 -15285.212
2570 2403.4434 -2029.2934 -2029.2934 14837.555 -14837.555
2580 2399.6464 -2029.7269 -2029.7269 13678.086 -13678.086
2590 2358.8033 -2027.74 -2027.74 13289.324 -13289.324
2600 2349.4116 -2027.8013 -2027.8013 14056.514 -14056.514
Loop time of 0.121066 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.80835 Mbytes
Step Temp PotEng pe Press press
2600 2349.4116 -2027.8013 -2027.8013 14056.514 -14056.514
2621 2349.4116 -2213.2668 -2213.2668 12744.08 -12744.08
Loop time of 0.04719 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.80126821 -2213.2547417 -2213.26682443
Force two-norm initial, final = 69.0563 0.430468
Force max component initial, final = 7.11621 0.0352718
Final line search alpha, max atom move = 0.0625 0.00220449
Iterations, force evaluations = 21 39
Pair time (%) = 0.163865 (347.245)
Neigh time (%) = 0.00352073 (7.46076)
Comm time (%) = 0.000873566 (1.85117)
Outpt time (%) = 0.000333071 (0.705809)
Other time (%) = -0.121402 (-257.263)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2600 0 -2213.2814 -2213.2814 -3378.0783 3378.0783
2610 0.037349643 -2213.2836 -2213.2836 -3379.6894 3379.6894
2620 0.17002388 -2213.2928 -2213.2928 -3390.8617 3390.8617
2630 0.34158565 -2213.3091 -2213.3091 -3375.3437 3375.3437
2640 0.17265407 -2213.3322 -2213.3322 -3382.6995 3382.6995
2650 0.014173491 -2213.3331 -2213.3331 -3383.3317 3383.3317
2660 0.053989095 -2213.3355 -2213.3355 -3382.8002 3382.8002
2670 0.012350449 -2213.3368 -2213.3368 -3382.9325 3382.9325
2680 0.0002112718 -2213.3371 -2213.3371 -3383.6053 3383.6053
2690 0.0015827935 -2213.3372 -2213.3372 -3383.4655 3383.4655
2700 0.00010414704 -2213.3373 -2213.3373 -3383.5744 3383.5744
2709 0.00017298821 -2213.3374 -2213.3374 -3383.3622 3383.3622
Loop time of 0.109116 on 1 procs for 109 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.28141777 -2213.33735975 -2213.33736126
Force two-norm initial, final = 0.70445 0.00840223
Force max component initial, final = 0.0836465 0.00131024
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 109 109
Pair time (%) = 0.0993955 (91.0915)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000900745 (0.825493)
Outpt time (%) = 0.000668049 (0.612237)
Other time (%) = 0.00815177 (7.47073)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2709 0 -2213.3374 -2213.3374 -3383.3634 3383.3634
2710 4.6029652e-08 -2213.3374 -2213.3374 -3383.3634 3383.3634
Loop time of 0.00225401 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33736126 -2213.33736126 -2213.33736126
Force two-norm initial, final = 0.00840223 0.00840223
Force max component initial, final = 0.00131024 0.00131024
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00203991 (90.5014)
Neigh time (%) = 0 (0)
Comm time (%) = 1.5974e-05 (0.708695)
Outpt time (%) = 0 (0)
Other time (%) = 0.000198126 (8.78993)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2500 2290.647 -2025.4626 -2025.4626 14075.039 -14075.039
Memory usage per processor = 4.12988 Mbytes
Step Temp PotEng pe Press press
2500 2290.647 -2025.4626 -2025.4626 14075.039 -14075.039
2510 2297.5821 -2026.5091 -2026.5091 14073.29 -14073.29
2520 2445.8238 -2036.8214 -2036.8214 14432.071 -14432.071
2530 2500.8478 -2041.1155 -2041.1155 14997.267 -14997.267
2540 2359.903 -2032.6103 -2032.6103 16172.382 -16172.382
2550 2345.8682 -2032.5017 -2032.5017 15431.88 -15431.88
Loop time of 0.120503 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.81652 Mbytes
Step Temp PotEng pe Press press
2550 2345.8682 -2032.5017 -2032.5017 15431.88 -15431.88
2572 2345.8682 -2213.3 -2213.3 12723.958 -12723.958
Loop time of 0.057369 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2032.50174736 -2213.28152504 -2213.29999413
Force two-norm initial, final = 69.4604 0.532617
Force max component initial, final = 6.53395 0.0661111
Final line search alpha, max atom move = 0.0617721 0.00408382
Iterations, force evaluations = 22 48
Pair time (%) = 0.174106 (303.485)
Neigh time (%) = 0.0028038 (4.88731)
Comm time (%) = 0.00104856 (1.82776)
Outpt time (%) = 0.000330687 (0.57642)
Other time (%) = -0.12092 (-210.777)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2550 0 -2213.2185 -2213.2185 -3391.4696 3391.4696
2560 0.038508166 -2213.2208 -2213.2208 -3391.5366 3391.5366
2570 0.28985382 -2213.2362 -2213.2362 -3391.5262 3391.5262
2580 0.84338735 -2213.2797 -2213.2797 -3384.0172 3384.0172
2590 0.39321119 -2213.3308 -2213.3308 -3377.8668 3377.8668
2600 0.038762082 -2213.3335 -2213.3335 -3381.3585 3381.3585
2610 0.016999244 -2213.3354 -2213.3354 -3384.0315 3384.0315
2620 0.00084955068 -2213.3356 -2213.3356 -3384.0579 3384.0579
2630 0.001088443 -2213.3363 -2213.3363 -3382.8626 3382.8626
2640 0.0030553708 -2213.3365 -2213.3365 -3383.7443 3383.7443
2650 0.00093162151 -2213.337 -2213.337 -3383.7507 3383.7507
2660 0.00032884233 -2213.3371 -2213.3371 -3383.4206 3383.4206
2670 0.001894289 -2213.3372 -2213.3372 -3383.3076 3383.3076
2680 0.0033277836 -2213.3374 -2213.3374 -3383.3405 3383.3405
2687 0.00088026818 -2213.3374 -2213.3374 -3383.4087 3383.4087
Loop time of 0.135641 on 1 procs for 137 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.21848619 -2213.33736317 -2213.3373674
Force two-norm initial, final = 0.704411 0.00538457
Force max component initial, final = 0.106027 0.000385627
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 137 137
Pair time (%) = 0.123737 (91.2242)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00120211 (0.886242)
Outpt time (%) = 0.000869036 (0.640689)
Other time (%) = 0.00983238 (7.24884)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2687 0 -2213.3374 -2213.3374 -3383.4148 3383.4148
2688 1.8903847e-08 -2213.3374 -2213.3374 -3383.4148 3383.4148
Loop time of 0.00211287 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3373674 -2213.3373674 -2213.3373674
Force two-norm initial, final = 0.00538457 0.00538457
Force max component initial, final = 0.000385627 0.000385627
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00185895 (87.9824)
Neigh time (%) = 0 (0)
Comm time (%) = 1.62125e-05 (0.767321)
Outpt time (%) = 0 (0)
Other time (%) = 0.000237703 (11.2503)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2550 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2560 2388.4936 -2027.9002 -2027.9002 15257.446 -15257.446
2570 2397.9433 -2029.4677 -2029.4677 14774.602 -14774.602
2580 2391.4516 -2030.0708 -2030.0708 13585.461 -13585.461
2590 2347.5405 -2028.2768 -2028.2768 13172.655 -13172.655
2600 2335.735 -2028.6136 -2028.6136 13910.482 -13910.482
Loop time of 0.12076 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.31244 Mbytes
Step Temp PotEng pe Press press
2600 2335.735 -2028.6136 -2028.6136 13910.482 -13910.482
2622 2335.735 -2213.2971 -2213.2971 12658.902 -12658.902
Loop time of 0.0500629 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2028.61364179 -2213.28019217 -2213.29711701
Force two-norm initial, final = 68.8949 0.587493
Force max component initial, final = 7.09529 0.155851
Final line search alpha, max atom move = 0.0793543 0.0123674
Iterations, force evaluations = 22 42
Pair time (%) = 0.166397 (332.375)
Neigh time (%) = 0.00345993 (6.91117)
Comm time (%) = 0.000894785 (1.78732)
Outpt time (%) = 0.000328541 (0.656256)
Other time (%) = -0.121017 (-241.73)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2600 0 -2213.2185 -2213.2185 -3391.4696 3391.4696
2610 0.038501586 -2213.2208 -2213.2208 -3391.5366 3391.5366
2620 0.29517111 -2213.2363 -2213.2363 -3391.4899 3391.4899
2630 0.79292448 -2213.2794 -2213.2794 -3384.3891 3384.3891
2640 0.40937593 -2213.3303 -2213.3303 -3377.6902 3377.6902
2650 0.00026914839 -2213.3335 -2213.3335 -3381.9826 3381.9826
2660 0.016801696 -2213.3345 -2213.3345 -3383.4858 3383.4858
2670 0.030433235 -2213.3356 -2213.3356 -3382.6553 3382.6553
2680 0.00086883933 -2213.3365 -2213.3365 -3383.0665 3383.0665
2690 0.0029000354 -2213.3367 -2213.3367 -3383.7931 3383.7931
2700 0.0010362308 -2213.3369 -2213.3369 -3383.445 3383.445
2710 0.0049463435 -2213.3371 -2213.3371 -3383.2517 3383.2517
2720 8.1880507e-05 -2213.3372 -2213.3372 -3383.3736 3383.3736
2730 0.00062272492 -2213.3373 -2213.3373 -3383.4303 3383.4303
2740 0.00013316373 -2213.3373 -2213.3373 -3383.401 3383.401
2750 6.6598857e-05 -2213.3373 -2213.3373 -3383.4002 3383.4002
2755 0.00018602952 -2213.3373 -2213.3373 -3383.4045 3383.4045
Loop time of 0.154318 on 1 procs for 155 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.21848619 -2213.33733819 -2213.33734063
Force two-norm initial, final = 0.704411 0.00794925
Force max component initial, final = 0.106027 0.000628065
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 155 155
Pair time (%) = 0.139796 (90.5897)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00132203 (0.856692)
Outpt time (%) = 0.00104809 (0.679174)
Other time (%) = 0.0121517 (7.87446)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2755 0 -2213.3373 -2213.3373 -3383.4058 3383.4058
2756 4.1200354e-08 -2213.3373 -2213.3373 -3383.4058 3383.4058
Loop time of 0.00212479 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33734063 -2213.33734063 -2213.33734063
Force two-norm initial, final = 0.00794925 0.00794925
Force max component initial, final = 0.000628065 0.000628065
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00190306 (89.5646)
Neigh time (%) = 0 (0)
Comm time (%) = 1.50204e-05 (0.706912)
Outpt time (%) = 0 (0)
Other time (%) = 0.000206709 (9.72846)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2600 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2610 2384.1454 -2027.948 -2027.948 15219.15 -15219.15
2620 2391.2819 -2029.7016 -2029.7016 14695.246 -14695.246
2630 2382.6674 -2030.4898 -2030.4898 13482.85 -13482.85
2640 2336.9747 -2028.861 -2028.861 13065.007 -13065.007
2650 2325.2127 -2029.4158 -2029.4158 13801.21 -13801.21
Loop time of 0.121009 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.80835 Mbytes
Step Temp PotEng pe Press press
2650 2325.2127 -2029.4158 -2029.4158 13801.21 -13801.21
2670 2325.2127 -2213.2674 -2213.2674 12581.173 -12581.173
Loop time of 0.0435698 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2029.41575112 -2213.24889787 -2213.26741817
Force two-norm initial, final = 68.7534 0.613243
Force max component initial, final = 7.07645 0.0841646
Final line search alpha, max atom move = 0.0726548 0.00611496
Iterations, force evaluations = 20 35
Pair time (%) = 0.1603 (367.916)
Neigh time (%) = 0.00350595 (8.04673)
Comm time (%) = 0.000852346 (1.95628)
Outpt time (%) = 0.000338078 (0.775945)
Other time (%) = -0.121427 (-278.695)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2650 0 -2213.2185 -2213.2185 -3391.4696 3391.4696
2660 0.038420458 -2213.2208 -2213.2208 -3391.5369 3391.5369
2670 0.28289844 -2213.2361 -2213.2361 -3391.5697 3391.5697
2680 0.85278096 -2213.28 -2213.28 -3383.8957 3383.8957
2690 0.19440825 -2213.3295 -2213.3295 -3381.8387 3381.8387
2700 0.036541414 -2213.331 -2213.331 -3382.4734 3382.4734
2710 0.011449437 -2213.3332 -2213.3332 -3384.3394 3384.3394
2720 0.030965418 -2213.3343 -2213.3343 -3383.9668 3383.9668
2730 0.0007213117 -2213.335 -2213.335 -3383.0841 3383.0841
2740 0.0050998679 -2213.3353 -2213.3353 -3383.8029 3383.8029
2750 0.00033794591 -2213.3364 -2213.3364 -3383.8266 3383.8266
2760 0.00046304902 -2213.3366 -2213.3366 -3383.4329 3383.4329
2770 0.0037633887 -2213.3368 -2213.3368 -3383.3816 3383.3816
2780 0.0026865071 -2213.3373 -2213.3373 -3383.1535 3383.1535
2788 0.0013287252 -2213.3373 -2213.3373 -3383.404 3383.404
Loop time of 0.136842 on 1 procs for 138 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.21848619 -2213.33733463 -2213.33734111
Force two-norm initial, final = 0.704411 0.0076481
Force max component initial, final = 0.106027 0.000538147
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 138 138
Pair time (%) = 0.124695 (91.123)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00123072 (0.899371)
Outpt time (%) = 0.000868082 (0.634368)
Other time (%) = 0.0100486 (7.34323)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2788 0 -2213.3373 -2213.3373 -3383.4131 3383.4131
2789 3.8137788e-08 -2213.3373 -2213.3373 -3383.4131 3383.4131
Loop time of 0.00211096 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33734111 -2213.33734111 -2213.33734111
Force two-norm initial, final = 0.0076481 0.0076481
Force max component initial, final = 0.000538147 0.000538147
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00189996 (90.0045)
Neigh time (%) = 0 (0)
Comm time (%) = 1.71661e-05 (0.813192)
Outpt time (%) = 0 (0)
Other time (%) = 0.000193834 (9.18229)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2550 2345.8682 -2032.5017 -2032.5017 15431.88 -15431.88
Memory usage per processor = 4.12988 Mbytes
Step Temp PotEng pe Press press
2550 2345.8682 -2032.5017 -2032.5017 15431.88 -15431.88
2560 2383.8815 -2036.3159 -2036.3159 14440.241 -14440.241
2570 2377.7617 -2037.2229 -2037.2229 13761.07 -13761.07
2580 2281.2513 -2032.055 -2032.055 14922.04 -14922.04
2590 2279.0533 -2032.9481 -2032.9481 13609.846 -13609.846
2600 2203.5753 -2028.7603 -2028.7603 12536.748 -12536.748
Loop time of 0.124195 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.81652 Mbytes
Step Temp PotEng pe Press press
2600 2203.5753 -2028.7603 -2028.7603 12536.748 -12536.748
2623 2203.5753 -2213.3129 -2213.3129 11749.262 -11749.262
Loop time of 0.0639169 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2028.76027686 -2213.29229023 -2213.31286579
Force two-norm initial, final = 69.4409 0.558311
Force max component initial, final = 5.78926 0.0508449
Final line search alpha, max atom move = 0.0827799 0.00420893
Iterations, force evaluations = 23 56
Pair time (%) = 0.183165 (286.567)
Neigh time (%) = 0.00373125 (5.83766)
Comm time (%) = 0.00103068 (1.61254)
Outpt time (%) = 0.000330687 (0.517369)
Other time (%) = -0.124341 (-194.535)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2600 0 -2213.3 -2213.3 -3387.6226 3387.6226
2610 0.021961069 -2213.3013 -2213.3013 -3387.4901 3387.4901
2620 0.16199633 -2213.3097 -2213.3097 -3385.9836 3385.9836
2630 0.34866892 -2213.3286 -2213.3286 -3381.7043 3381.7043
2640 0.042184673 -2213.3321 -2213.3321 -3383.1254 3383.1254
2650 0.017936621 -2213.3331 -2213.3331 -3383.6324 3383.6324
2660 0.04957513 -2213.3356 -2213.3356 -3382.6263 3382.6263
2670 0.00066960525 -2213.3362 -2213.3362 -3383.6494 3383.6494
2680 0.0002010626 -2213.3363 -2213.3363 -3383.4759 3383.4759
2690 0.0029070953 -2213.3365 -2213.3365 -3383.5287 3383.5287
2700 0.010579016 -2213.3371 -2213.3371 -3383.4637 3383.4637
2710 0.00010556534 -2213.3373 -2213.3373 -3383.4342 3383.4342
2720 4.017311e-05 -2213.3373 -2213.3373 -3383.3894 3383.3894
2730 0.00041027669 -2213.3373 -2213.3373 -3383.398 3383.398
Loop time of 0.130638 on 1 procs for 130 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.29999413 -2213.33731602 -2213.33732053
Force two-norm initial, final = 0.532617 0.00985588
Force max component initial, final = 0.0661111 0.000931893
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 130 130
Pair time (%) = 0.119609 (91.5574)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0010705 (0.81944)
Outpt time (%) = 0.000801802 (0.613759)
Other time (%) = 0.00915694 (7.00941)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2730 0 -2213.3373 -2213.3373 -3383.4008 3383.4008
2731 6.3334398e-08 -2213.3373 -2213.3373 -3383.4008 3383.4008
Loop time of 0.00214005 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33732053 -2213.33732053 -2213.33732053
Force two-norm initial, final = 0.00985588 0.00985588
Force max component initial, final = 0.000931893 0.000931893
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.0019362 (90.4746)
Neigh time (%) = 0 (0)
Comm time (%) = 1.57356e-05 (0.735294)
Outpt time (%) = 0 (0)
Other time (%) = 0.000188112 (8.79011)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2600 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2610 2390.5484 -2027.8819 -2027.8819 15274.824 -15274.824
2620 2402.5912 -2029.3501 -2029.3501 14823.775 -14823.775
2630 2399.5313 -2029.7853 -2029.7853 13673.662 -13673.662
2640 2359.912 -2027.7585 -2027.7585 13303.975 -13303.975
2650 2352.5671 -2027.7624 -2027.7624 14093.987 -14093.987
Loop time of 0.123201 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.31244 Mbytes
Step Temp PotEng pe Press press
2650 2352.5671 -2027.7624 -2027.7624 14093.987 -14093.987
2671 2352.5671 -2213.2666 -2213.2666 12765.573 -12765.573
Loop time of 0.048064 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.76241038 -2213.25376533 -2213.26663662
Force two-norm initial, final = 69.0807 0.382699
Force max component initial, final = 7.11891 0.0337523
Final line search alpha, max atom move = 0.0577787 0.00195016
Iterations, force evaluations = 21 39
Pair time (%) = 0.166895 (347.235)
Neigh time (%) = 0.00348949 (7.2601)
Comm time (%) = 0.000886679 (1.84479)
Outpt time (%) = 0.000329733 (0.686029)
Other time (%) = -0.123537 (-257.026)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2650 0 -2213.3 -2213.3 -3387.6226 3387.6226
2660 0.021912658 -2213.3013 -2213.3013 -3387.4904 3387.4904
2670 0.15151247 -2213.3096 -2213.3096 -3386.0747 3386.0747
2680 0.3721365 -2213.3284 -2213.3284 -3381.6339 3381.6339
2690 0.11260034 -2213.3309 -2213.3309 -3382.4413 3382.4413
2700 8.8948517e-05 -2213.333 -2213.333 -3383.5961 3383.5961
2710 0.013946361 -2213.3338 -2213.3338 -3383.2651 3383.2651
2720 0.048402731 -2213.3368 -2213.3368 -3383.1603 3383.1603
2730 7.2584606e-05 -2213.337 -2213.337 -3383.4915 3383.4915
2740 0.0017494553 -2213.3371 -2213.3371 -3383.4017 3383.4017
2750 0.0037906335 -2213.3373 -2213.3373 -3383.2965 3383.2965
2760 0.00010459873 -2213.3373 -2213.3373 -3383.384 3383.384
2770 4.586215e-05 -2213.3373 -2213.3373 -3383.3941 3383.3941
2780 0.00035880122 -2213.3374 -2213.3374 -3383.3891 3383.3891
2789 1.0915084e-05 -2213.3374 -2213.3374 -3383.3964 3383.3964
Loop time of 0.139734 on 1 procs for 139 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.29999413 -2213.33737702 -2213.33737726
Force two-norm initial, final = 0.532617 0.00427582
Force max component initial, final = 0.0661111 0.000357166
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 139 139
Pair time (%) = 0.12641 (90.4649)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00124264 (0.889288)
Outpt time (%) = 0.00123429 (0.883316)
Other time (%) = 0.0108469 (7.7625)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2789 0 -2213.3374 -2213.3374 -3383.3964 3383.3964
2790 1.1920338e-08 -2213.3374 -2213.3374 -3383.3964 3383.3964
Loop time of 0.00236702 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737726 -2213.33737726 -2213.33737726
Force two-norm initial, final = 0.00427582 0.00427582
Force max component initial, final = 0.000357166 0.000357166
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00207615 (87.7115)
Neigh time (%) = 0 (0)
Comm time (%) = 2.21729e-05 (0.936745)
Outpt time (%) = 0 (0)
Other time (%) = 0.000268698 (11.3517)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2650 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2660 2394.1745 -2027.8414 -2027.8414 15306.873 -15306.873
2670 2408.0038 -2029.1555 -2029.1555 14888.874 -14888.874
2680 2406.6817 -2029.443 -2029.443 13756.99 -13756.99
2690 2368.7607 -2027.2814 -2027.2814 13393.14 -13393.14
2700 2361.9296 -2027.0919 -2027.0919 14191.092 -14191.092
Loop time of 0.123314 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.80835 Mbytes
Step Temp PotEng pe Press press
2700 2361.9296 -2027.0919 -2027.0919 14191.092 -14191.092
2722 2361.9296 -2213.3094 -2213.3094 12834.699 -12834.699
Loop time of 0.0527229 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2027.09190931 -2213.29540775 -2213.30941025
Force two-norm initial, final = 69.2002 0.328645
Force max component initial, final = 7.13475 0.0555676
Final line search alpha, max atom move = 0.0526184 0.00292388
Iterations, force evaluations = 22 44
Pair time (%) = 0.171623 (325.519)
Neigh time (%) = 0.00341535 (6.47791)
Comm time (%) = 0.0010066 (1.90923)
Outpt time (%) = 0.000334024 (0.633547)
Other time (%) = -0.123656 (-234.54)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2700 0 -2213.3 -2213.3 -3387.6226 3387.6226
2710 0.021893325 -2213.3013 -2213.3013 -3387.4905 3387.4905
2720 0.15261602 -2213.3096 -2213.3096 -3386.0667 3386.0667
2730 0.38417693 -2213.3287 -2213.3287 -3381.5552 3381.5552
2740 0.042207238 -2213.3321 -2213.3321 -3383.0607 3383.0607
2750 0.0054849133 -2213.3336 -2213.3336 -3383.9324 3383.9324
2760 0.011520935 -2213.3361 -2213.3361 -3383.4124 3383.4124
2770 0.0012269473 -2213.3362 -2213.3362 -3383.6132 3383.6132
2780 0.0071298185 -2213.3366 -2213.3366 -3383.467 3383.467
2790 0.00090798784 -2213.337 -2213.337 -3383.9515 3383.9515
2800 0.0015805763 -2213.3373 -2213.3373 -3383.4468 3383.4468
2810 0.00023311502 -2213.3373 -2213.3373 -3383.3931 3383.3931
2820 0.0007984469 -2213.3373 -2213.3373 -3383.4483 3383.4483
2822 0.0009304784 -2213.3374 -2213.3374 -3383.4229 3383.4229
Loop time of 0.124901 on 1 procs for 122 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.29999413 -2213.33735458 -2213.33736113
Force two-norm initial, final = 0.532617 0.00709815
Force max component initial, final = 0.0661111 0.000642012
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 122 122
Pair time (%) = 0.111988 (89.661)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0010097 (0.808402)
Outpt time (%) = 0.000878096 (0.703033)
Other time (%) = 0.0110257 (8.82752)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2822 0 -2213.3374 -2213.3374 -3383.4293 3383.4293
2823 3.285026e-08 -2213.3374 -2213.3374 -3383.4293 3383.4293
Loop time of 0.00220704 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33736113 -2213.33736113 -2213.33736113
Force two-norm initial, final = 0.00709815 0.00709815
Force max component initial, final = 0.000642012 0.000642012
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00193286 (87.577)
Neigh time (%) = 0 (0)
Comm time (%) = 1.57356e-05 (0.712974)
Outpt time (%) = 0 (0)
Other time (%) = 0.000258446 (11.7101)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2600 2203.5753 -2028.7603 -2028.7603 12536.748 -12536.748
Memory usage per processor = 4.12988 Mbytes
Step Temp PotEng pe Press press
2600 2203.5753 -2028.7603 -2028.7603 12536.748 -12536.748
2610 2269.8271 -2033.226 -2033.226 11579.971 -11579.971
2620 2298.4481 -2035.0279 -2035.0279 13159.899 -13159.899
2630 2304.2756 -2035.2279 -2035.2279 14820.266 -14820.266
2640 2290.7793 -2034.0549 -2034.0549 15928.458 -15928.458
2650 2336.1648 -2036.7014 -2036.7014 15556.136 -15556.136
Loop time of 0.122406 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.81652 Mbytes
Step Temp PotEng pe Press press
2650 2336.1648 -2036.7014 -2036.7014 15556.136 -15556.136
2672 2336.1648 -2213.2839 -2213.2839 12657.598 -12657.598
Loop time of 0.061218 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2036.70135517 -2213.27613075 -2213.28389721
Force two-norm initial, final = 68.2911 0.392792
Force max component initial, final = 5.37245 0.0302612
Final line search alpha, max atom move = 0.0625 0.00189133
Iterations, force evaluations = 22 52
Pair time (%) = 0.179651 (293.46)
Neigh time (%) = 0.00288486 (4.71244)
Comm time (%) = 0.00102401 (1.67272)
Outpt time (%) = 0.000351191 (0.573672)
Other time (%) = -0.122693 (-200.419)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 2
Dangerous builds = 0
Memory usage per processor = 4.62579 Mbytes
Step Temp PotEng pe Press press
2650 0 -2213.3129 -2213.3129 -3385.0411 3385.0411
2660 0.024035206 -2213.3143 -2213.3143 -3385.0427 3385.0427
2670 0.15529892 -2213.3226 -2213.3226 -3384.611 3384.611
2680 0.16987767 -2213.3294 -2213.3294 -3381.3818 3381.3818
2690 0.12929563 -2213.3342 -2213.3342 -3383.5537 3383.5537
2700 0.023461903 -2213.3357 -2213.3357 -3383.1117 3383.1117
2710 0.0016618437 -2213.3361 -2213.3361 -3382.9554 3382.9554
2720 0.0030987262 -2213.3369 -2213.3369 -3383.5312 3383.5312
2730 0.00046588491 -2213.337 -2213.337 -3383.3402 3383.3402
2740 0.0022021738 -2213.3371 -2213.3371 -3383.406 3383.406
2750 0.0079319029 -2213.3372 -2213.3372 -3383.1653 3383.1653
2760 0.0009643137 -2213.3373 -2213.3373 -3383.4244 3383.4244
2770 9.3965205e-05 -2213.3374 -2213.3374 -3383.4111 3383.4111
2780 0.00037824299 -2213.3374 -2213.3374 -3383.3875 3383.3875
2783 0.00041520205 -2213.3374 -2213.3374 -3383.3793 3383.3793
Loop time of 0.133409 on 1 procs for 133 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.31286579 -2213.33737427 -2213.33737715
Force two-norm initial, final = 0.558311 0.00581398
Force max component initial, final = 0.0508449 0.000414199
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 133 133
Pair time (%) = 0.122176 (91.5803)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00117016 (0.877121)
Outpt time (%) = 0.000901699 (0.675891)
Other time (%) = 0.00916076 (6.86667)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2783 0 -2213.3374 -2213.3374 -3383.3821 3383.3821
2784 2.2039234e-08 -2213.3374 -2213.3374 -3383.3821 3383.3821
Loop time of 0.00211215 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737715 -2213.33737715 -2213.33737715
Force two-norm initial, final = 0.00581398 0.00581398
Force max component initial, final = 0.000414199 0.000414199
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00190592 (90.2359)
Neigh time (%) = 0 (0)
Comm time (%) = 1.81198e-05 (0.857885)
Outpt time (%) = 0 (0)
Other time (%) = 0.000188112 (8.9062)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2650 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2660 2404.2963 -2027.7248 -2027.7248 15396.977 -15396.977
2670 2421.9862 -2028.6168 -2028.6168 15061.923 -15061.923
2680 2424.0663 -2028.5507 -2028.5507 13962.664 -13962.664
2690 2389.1857 -2026.1079 -2026.1079 13593.949 -13593.949
2700 2381.8872 -2025.4959 -2025.4959 14393.28 -14393.28
Loop time of 0.121127 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.31244 Mbytes
Step Temp PotEng pe Press press
2700 2381.8872 -2025.4959 -2025.4959 14393.28 -14393.28
2720 2381.8872 -2213.2586 -2213.2586 12967.528 -12967.528
Loop time of 0.04193 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.49593744 -2213.24166785 -2213.25858293
Force two-norm initial, final = 69.4664 1.04924
Force max component initial, final = 7.17047 0.121916
Final line search alpha, max atom move = 0.0288012 0.00351133
Iterations, force evaluations = 20 33
Pair time (%) = 0.158769 (378.654)
Neigh time (%) = 0.00352025 (8.39555)
Comm time (%) = 0.000819683 (1.95489)
Outpt time (%) = 0.000380754 (0.908073)
Other time (%) = -0.12156 (-289.912)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2700 0 -2213.3129 -2213.3129 -3385.0411 3385.0411
2710 0.024256979 -2213.3143 -2213.3143 -3385.0416 3385.0416
2720 0.17721054 -2213.3228 -2213.3228 -3384.427 3384.427
2730 0.16041024 -2213.329 -2213.329 -3381.2244 3381.2244
2740 0.00014343209 -2213.3331 -2213.3331 -3383.512 3383.512
2750 0.011876984 -2213.3338 -2213.3338 -3384.0087 3384.0087
2760 0.037843278 -2213.3359 -2213.3359 -3383.4477 3383.4477
2770 0.0012568736 -2213.3363 -2213.3363 -3383.246 3383.246
2780 0.00024756113 -2213.3364 -2213.3364 -3383.5885 3383.5885
2790 0.0024223774 -2213.3366 -2213.3366 -3383.3603 3383.3603
2800 0.0092115919 -2213.3371 -2213.3371 -3383.1355 3383.1355
2810 0.00021314572 -2213.3373 -2213.3373 -3383.3854 3383.3854
2820 3.6854929e-05 -2213.3373 -2213.3373 -3383.4246 3383.4246
2830 0.0003416464 -2213.3373 -2213.3373 -3383.4015 3383.4015
2840 0.00094983795 -2213.3374 -2213.3374 -3383.4172 3383.4172
2850 6.7923473e-05 -2213.3374 -2213.3374 -3383.3883 3383.3883
Loop time of 0.14847 on 1 procs for 150 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.31286579 -2213.33738297 -2213.3373834
Force two-norm initial, final = 0.558311 0.00350102
Force max component initial, final = 0.0508449 0.000319518
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 150 150
Pair time (%) = 0.135331 (91.1502)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00123358 (0.83086)
Outpt time (%) = 0.000940084 (0.633182)
Other time (%) = 0.0109656 (7.38573)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2850 0 -2213.3374 -2213.3374 -3383.3887 3383.3887
2851 7.9916871e-09 -2213.3374 -2213.3374 -3383.3887 3383.3887
Loop time of 0.0021069 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3373834 -2213.3373834 -2213.3373834
Force two-norm initial, final = 0.00350102 0.00350102
Force max component initial, final = 0.000319518 0.000319518
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00190592 (90.4606)
Neigh time (%) = 0 (0)
Comm time (%) = 1.69277e-05 (0.80344)
Outpt time (%) = 0 (0)
Other time (%) = 0.000184059 (8.736)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2700 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2710 2401.3262 -2027.7597 -2027.7597 15370.423 -15370.423
2720 2418.086 -2028.774 -2028.774 15012.71 -15012.71
2730 2419.4182 -2028.8011 -2028.8011 13907.084 -13907.084
2740 2383.9067 -2026.4245 -2026.4245 13543.189 -13543.189
2750 2377.0068 -2025.918 -2025.918 14344.974 -14344.974
Loop time of 0.125927 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.80835 Mbytes
Step Temp PotEng pe Press press
2750 2377.0068 -2025.918 -2025.918 14344.974 -14344.974
2770 2377.0068 -2213.2899 -2213.2899 12933.955 -12933.955
Loop time of 0.0444009 on 1 procs for 20 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.91802084 -2213.27110679 -2213.28989121
Force two-norm initial, final = 69.3992 0.423421
Force max component initial, final = 7.16136 0.0519814
Final line search alpha, max atom move = 0.0625 0.00324884
Iterations, force evaluations = 20 34
Pair time (%) = 0.165758 (373.322)
Neigh time (%) = 0.00350165 (7.88644)
Comm time (%) = 0.00114942 (2.58872)
Outpt time (%) = 0.000332355 (0.748533)
Other time (%) = -0.126341 (-284.546)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2750 0 -2213.3129 -2213.3129 -3385.0411 3385.0411
2760 0.023975557 -2213.3143 -2213.3143 -3385.043 3385.043
2770 0.15154705 -2213.3225 -2213.3225 -3384.6423 3384.6423
2780 0.18078731 -2213.3297 -2213.3297 -3381.4732 3381.4732
2790 0.055777322 -2213.3331 -2213.3331 -3382.2226 3382.2226
2800 0.046619357 -2213.3348 -2213.3348 -3382.8511 3382.8511
2810 0.010608082 -2213.3354 -2213.3354 -3383.3154 3383.3154
2820 0.014133412 -2213.3357 -2213.3357 -3382.7382 3382.7382
2830 0.00010907666 -2213.3366 -2213.3366 -3382.9694 3382.9694
2840 3.1952114e-05 -2213.3368 -2213.3368 -3383.5589 3383.5589
2850 0.0008285273 -2213.3368 -2213.3368 -3383.4027 3383.4027
2860 0.0044814414 -2213.3371 -2213.3371 -3383.4827 3383.4827
2870 1.7508188e-05 -2213.3373 -2213.3373 -3383.3143 3383.3143
2880 1.4670102e-05 -2213.3373 -2213.3373 -3383.4319 3383.4319
2890 9.7619561e-05 -2213.3373 -2213.3373 -3383.3771 3383.3771
2899 0.00054675532 -2213.3374 -2213.3374 -3383.397 3383.397
Loop time of 0.153258 on 1 procs for 149 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.31286579 -2213.33736041 -2213.33736622
Force two-norm initial, final = 0.558311 0.00573709
Force max component initial, final = 0.0508449 0.000373708
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 149 149
Pair time (%) = 0.13971 (91.1602)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00122857 (0.801635)
Outpt time (%) = 0.00103569 (0.675782)
Other time (%) = 0.0112834 (7.36235)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2899 0 -2213.3374 -2213.3374 -3383.4008 3383.4008
2900 2.1460125e-08 -2213.3374 -2213.3374 -3383.4008 3383.4008
Loop time of 0.00238585 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33736622 -2213.33736622 -2213.33736622
Force two-norm initial, final = 0.00573709 0.00573709
Force max component initial, final = 0.000373708 0.000373708
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00215602 (90.3667)
Neigh time (%) = 0 (0)
Comm time (%) = 1.66893e-05 (0.69951)
Outpt time (%) = 0 (0)
Other time (%) = 0.000213146 (8.93375)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2650 2336.1648 -2036.7014 -2036.7014 15556.136 -15556.136
Memory usage per processor = 4.12988 Mbytes
Step Temp PotEng pe Press press
2650 2336.1648 -2036.7014 -2036.7014 15556.136 -15556.136
2660 2339.5553 -2036.8276 -2036.8276 14828.088 -14828.088
2670 2339.2286 -2036.6364 -2036.6364 16046.794 -16046.794
2680 2401.026 -2040.4986 -2040.4986 16316.14 -16316.14
2690 2335.5768 -2035.94 -2035.94 14970.418 -14970.418
2700 2322.0759 -2034.7575 -2034.7575 14574.217 -14574.217
Loop time of 0.12285 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.81652 Mbytes
Step Temp PotEng pe Press press
2700 2322.0759 -2034.7575 -2034.7575 14574.217 -14574.217
2723 2322.0759 -2213.3146 -2213.3146 12574.215 -12574.215
Loop time of 0.0590401 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2034.75746231 -2213.29750171 -2213.31461564
Force two-norm initial, final = 70.7891 0.54292
Force max component initial, final = 7.1913 0.068995
Final line search alpha, max atom move = 0.119149 0.00822069
Iterations, force evaluations = 23 51
Pair time (%) = 0.177329 (300.353)
Neigh time (%) = 0.00367332 (6.22173)
Comm time (%) = 0.000970364 (1.64357)
Outpt time (%) = 0.000332117 (0.562528)
Other time (%) = -0.123264 (-208.781)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2700 0 -2213.2839 -2213.2839 -3387.3381 3387.3381
2710 0.011907654 -2213.2846 -2213.2846 -3387.3734 3387.3734
2720 0.094796429 -2213.2893 -2213.2893 -3387.3286 3387.3286
2730 0.35264359 -2213.3097 -2213.3097 -3383.4963 3383.4963
2740 0.058491897 -2213.3316 -2213.3316 -3383.6374 3383.6374
2750 9.3899709e-05 -2213.3323 -2213.3323 -3383.8518 3383.8518
2760 0.0083465617 -2213.3328 -2213.3328 -3383.9112 3383.9112
2770 0.03673068 -2213.3349 -2213.3349 -3383.3234 3383.3234
2780 2.7623103e-05 -2213.3367 -2213.3367 -3383.4184 3383.4184
2790 0.0021520136 -2213.3369 -2213.3369 -3383.3923 3383.3923
2800 0.00030655497 -2213.3372 -2213.3372 -3383.4107 3383.4107
2810 0.00022771938 -2213.3372 -2213.3372 -3383.4155 3383.4155
2820 0.0011179353 -2213.3373 -2213.3373 -3383.4034 3383.4034
2828 0.00048234964 -2213.3373 -2213.3373 -3383.3961 3383.3961
Loop time of 0.128531 on 1 procs for 128 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.28389721 -2213.3373206 -2213.33732571
Force two-norm initial, final = 0.392792 0.0087732
Force max component initial, final = 0.0302612 0.000670899
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 128 128
Pair time (%) = 0.118042 (91.8393)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00105 (0.81692)
Outpt time (%) = 0.000803232 (0.624933)
Other time (%) = 0.00863576 (6.71882)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2828 0 -2213.3373 -2213.3373 -3383.3994 3383.3994
2829 5.0183967e-08 -2213.3373 -2213.3373 -3383.3994 3383.3994
Loop time of 0.00214005 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33732571 -2213.33732571 -2213.33732571
Force two-norm initial, final = 0.0087732 0.0087732
Force max component initial, final = 0.000670899 0.000670899
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00193095 (90.2295)
Neigh time (%) = 0 (0)
Comm time (%) = 1.71661e-05 (0.802139)
Outpt time (%) = 0 (0)
Other time (%) = 0.000191927 (8.96836)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2700 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2710 2404.2769 -2027.7274 -2027.7274 15396.403 -15396.403
2720 2422.6738 -2028.6146 -2028.6146 15067.16 -15067.16
2730 2425.6625 -2028.512 -2028.512 13979.376 -13979.376
2740 2391.8171 -2026.0104 -2026.0104 13623.812 -13623.812
2750 2385.682 -2025.3264 -2025.3264 14436.22 -14436.22
Loop time of 0.123418 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.31244 Mbytes
Step Temp PotEng pe Press press
2750 2385.682 -2025.3264 -2025.3264 14436.22 -14436.22
2771 2385.682 -2213.2503 -2213.2503 13001.339 -13001.339
Loop time of 0.043509 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.32643618 -2213.23475424 -2213.25025365
Force two-norm initial, final = 69.5062 0.860195
Force max component initial, final = 7.1754 0.121135
Final line search alpha, max atom move = 0.0583136 0.00706382
Iterations, force evaluations = 21 34
Pair time (%) = 0.162332 (373.099)
Neigh time (%) = 0.0037334 (8.58074)
Comm time (%) = 0.000841379 (1.9338)
Outpt time (%) = 0.000331163 (0.761138)
Other time (%) = -0.123729 (-284.375)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2750 0 -2213.2839 -2213.2839 -3387.3381 3387.3381
2760 0.011882408 -2213.2846 -2213.2846 -3387.3735 3387.3735
2770 0.091157521 -2213.2892 -2213.2892 -3387.3535 3387.3535
2780 0.38082084 -2213.3102 -2213.3102 -3383.2567 3383.2567
2790 0.31389351 -2213.3341 -2213.3341 -3381.2733 3381.2733
2800 0.00049706754 -2213.3346 -2213.3346 -3383.4822 3383.4822
2810 0.008427959 -2213.3351 -2213.3351 -3383.7627 3383.7627
2820 0.0012545703 -2213.336 -2213.336 -3383.4781 3383.4781
2830 0.0080703522 -2213.3364 -2213.3364 -3383.51 3383.51
2840 0.014433762 -2213.337 -2213.337 -3383.3089 3383.3089
2850 0.0006194293 -2213.337 -2213.337 -3383.4332 3383.4332
2860 0.0039014495 -2213.3373 -2213.3373 -3383.4148 3383.4148
2865 0.00024216472 -2213.3373 -2213.3373 -3383.3982 3383.3982
Loop time of 0.116173 on 1 procs for 115 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.28389721 -2213.33733436 -2213.33733892
Force two-norm initial, final = 0.392792 0.00967601
Force max component initial, final = 0.0302612 0.000654511
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 115 115
Pair time (%) = 0.105261 (90.6072)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00103307 (0.889249)
Outpt time (%) = 0.000757694 (0.652212)
Other time (%) = 0.00912118 (7.85137)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2865 0 -2213.3373 -2213.3373 -3383.3999 3383.3999
2866 6.1043734e-08 -2213.3373 -2213.3373 -3383.3999 3383.3999
Loop time of 0.00214791 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33733892 -2213.33733892 -2213.33733892
Force two-norm initial, final = 0.00967601 0.00967601
Force max component initial, final = 0.000654511 0.000654511
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00193095 (89.899)
Neigh time (%) = 0 (0)
Comm time (%) = 1.62125e-05 (0.754801)
Outpt time (%) = 0 (0)
Other time (%) = 0.000200748 (9.34621)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2760 2403.6127 -2027.7353 -2027.7353 15390.441 -15390.441
2770 2421.8529 -2028.6495 -2028.6495 15056.551 -15056.551
2780 2424.7642 -2028.565 -2028.565 13968.355 -13968.355
2790 2390.9149 -2026.0725 -2026.0725 13615.454 -13615.454
2800 2385.0747 -2025.403 -2025.403 14430.703 -14430.703
Loop time of 0.123265 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.80835 Mbytes
Step Temp PotEng pe Press press
2800 2385.0747 -2025.403 -2025.403 14430.703 -14430.703
2821 2385.0747 -2213.3077 -2213.3077 12994.159 -12994.159
Loop time of 0.0472381 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.40295399 -2213.29596924 -2213.30765824
Force two-norm initial, final = 69.4958 0.32996
Force max component initial, final = 7.17393 0.063675
Final line search alpha, max atom move = 0.0625 0.00397969
Iterations, force evaluations = 21 38
Pair time (%) = 0.166053 (351.522)
Neigh time (%) = 0.0036521 (7.73125)
Comm time (%) = 0.000877857 (1.85837)
Outpt time (%) = 0.000331163 (0.701051)
Other time (%) = -0.123676 (-261.813)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2800 0 -2213.2839 -2213.2839 -3387.3381 3387.3381
2810 0.011817347 -2213.2846 -2213.2846 -3387.3737 3387.3737
2820 0.081903413 -2213.2891 -2213.2891 -3387.4167 3387.4167
2830 0.39546706 -2213.3099 -2213.3099 -3383.213 3383.213
2840 0.16855161 -2213.3325 -2213.3325 -3382.9658 3382.9658
2850 0.012755922 -2213.3334 -2213.3334 -3383.4801 3383.4801
2860 0.011135494 -2213.335 -2213.335 -3383.7141 3383.7141
2870 0.0024411396 -2213.3352 -2213.3352 -3383.6344 3383.6344
2880 0.012231643 -2213.3358 -2213.3358 -3383.4381 3383.4381
2890 0.012922078 -2213.3368 -2213.3368 -3383.0541 3383.0541
2900 9.0825278e-06 -2213.3372 -2213.3372 -3383.3482 3383.3482
2910 0.00058133108 -2213.3372 -2213.3372 -3383.3996 3383.3996
2920 0.0011229929 -2213.3373 -2213.3373 -3383.3386 3383.3386
2926 8.5384093e-05 -2213.3373 -2213.3373 -3383.4 3383.4
Loop time of 0.127387 on 1 procs for 126 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.28389721 -2213.33732317 -2213.33732469
Force two-norm initial, final = 0.392792 0.00906573
Force max component initial, final = 0.0302612 0.000604721
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 126 126
Pair time (%) = 0.116087 (91.1295)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00102568 (0.805166)
Outpt time (%) = 0.000818729 (0.64271)
Other time (%) = 0.00945544 (7.42261)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2926 0 -2213.3373 -2213.3373 -3383.4006 3383.4006
2927 5.3586334e-08 -2213.3373 -2213.3373 -3383.4006 3383.4006
Loop time of 0.00215888 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33732469 -2213.33732469 -2213.33732469
Force two-norm initial, final = 0.00906573 0.00906573
Force max component initial, final = 0.000604721 0.000604721
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00193191 (89.4865)
Neigh time (%) = 0 (0)
Comm time (%) = 1.78814e-05 (0.828272)
Outpt time (%) = 0 (0)
Other time (%) = 0.000209093 (9.68526)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2700 2322.0759 -2034.7575 -2034.7575 14574.217 -14574.217
Memory usage per processor = 4.12988 Mbytes
Step Temp PotEng pe Press press
2700 2322.0759 -2034.7575 -2034.7575 14574.217 -14574.217
2710 2386.8706 -2038.6868 -2038.6868 14802.349 -14802.349
2720 2374.7833 -2037.4682 -2037.4682 15908.053 -15908.053
2730 2327.7047 -2033.871 -2033.871 15242.355 -15242.355
2740 2354.8984 -2035.0375 -2035.0375 15163.139 -15163.139
2750 2377.6081 -2035.7543 -2035.7543 15316.66 -15316.66
Loop time of 0.121225 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.81652 Mbytes
Step Temp PotEng pe Press press
2750 2377.6081 -2035.7543 -2035.7543 15316.66 -15316.66
2773 2377.6081 -2213.3254 -2213.3254 12944.956 -12944.956
Loop time of 0.0626838 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2035.75431384 -2213.31207733 -2213.32544957
Force two-norm initial, final = 67.5201 0.452591
Force max component initial, final = 6.17344 0.0407889
Final line search alpha, max atom move = 0.050699 0.00206796
Iterations, force evaluations = 23 55
Pair time (%) = 0.179192 (285.866)
Neigh time (%) = 0.00351095 (5.60105)
Comm time (%) = 0.00100613 (1.60508)
Outpt time (%) = 0.000416756 (0.664854)
Other time (%) = -0.121442 (-193.737)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2750 0 -2213.3146 -2213.3146 -3373.9585 3373.9585
2760 0.022197997 -2213.3159 -2213.3159 -3375.6982 3375.6982
2770 0.10440112 -2213.3215 -2213.3215 -3387.7894 3387.7894
2780 0.13109359 -2213.3271 -2213.3271 -3374.372 3374.372
2790 0.18400267 -2213.3351 -2213.3351 -3380.5893 3380.5893
2800 0.021884064 -2213.3355 -2213.3355 -3386.099 3386.099
2810 0.0055912426 -2213.3358 -2213.3358 -3383.2242 3383.2242
2820 0.012146331 -2213.3364 -2213.3364 -3385.9398 3385.9398
2830 0.040288279 -2213.3369 -2213.3369 -3381.0405 3381.0405
2840 0.00012049675 -2213.3372 -2213.3372 -3383.9107 3383.9107
2850 0.00039442542 -2213.3373 -2213.3373 -3383.0638 3383.0638
2860 0.00024804042 -2213.3373 -2213.3373 -3383.5925 3383.5925
2870 6.33854e-05 -2213.3373 -2213.3373 -3383.3058 3383.3058
2880 0.00025904429 -2213.3373 -2213.3373 -3383.4631 3383.4631
2890 0.0017789219 -2213.3374 -2213.3374 -3383.1714 3383.1714
2893 0.00081046055 -2213.3374 -2213.3374 -3383.3467 3383.3467
Loop time of 0.142271 on 1 procs for 143 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.31461564 -2213.33736905 -2213.33738195
Force two-norm initial, final = 0.54292 0.00779126
Force max component initial, final = 0.068995 0.00052286
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 143 143
Pair time (%) = 0.129781 (91.2208)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00123048 (0.864883)
Outpt time (%) = 0.000943422 (0.663116)
Other time (%) = 0.0103164 (7.25121)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2893 0 -2213.3374 -2213.3374 -3383.3523 3383.3523
2894 3.9578921e-08 -2213.3374 -2213.3374 -3383.3523 3383.3523
Loop time of 0.00211 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738195 -2213.33738195 -2213.33738195
Force two-norm initial, final = 0.00779126 0.00779126
Force max component initial, final = 0.00052286 0.00052286
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00190401 (90.2373)
Neigh time (%) = 0 (0)
Comm time (%) = 1.62125e-05 (0.768362)
Outpt time (%) = 0 (0)
Other time (%) = 0.000189781 (8.99435)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2760 2411.5849 -2027.6509 -2027.6509 15460.12 -15460.12
2770 2435.3865 -2028.213 -2028.213 15212.592 -15212.592
2780 2444.6853 -2027.7167 -2027.7167 14194.41 -14194.41
2790 2418.0533 -2024.7659 -2024.7659 13896.205 -13896.205
2800 2417.6407 -2023.4358 -2023.4358 14780.418 -14780.418
Loop time of 0.121149 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.31244 Mbytes
Step Temp PotEng pe Press press
2800 2417.6407 -2023.4358 -2023.4358 14780.418 -14780.418
2822 2417.6407 -2213.2914 -2213.2914 13221.438 -13221.438
Loop time of 0.050281 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2023.43582813 -2213.27602783 -2213.29142085
Force two-norm initial, final = 69.8743 0.498739
Force max component initial, final = 7.22279 0.0970619
Final line search alpha, max atom move = 0.100606 0.00976505
Iterations, force evaluations = 22 42
Pair time (%) = 0.167004 (332.141)
Neigh time (%) = 0.00346184 (6.88498)
Comm time (%) = 0.000946283 (1.88199)
Outpt time (%) = 0.000329733 (0.65578)
Other time (%) = -0.121461 (-241.564)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2800 0 -2213.3146 -2213.3146 -3373.9585 3373.9585
2810 0.022225844 -2213.3159 -2213.3159 -3375.6987 3375.6987
2820 0.10278378 -2213.3214 -2213.3214 -3387.8279 3387.8279
2830 0.14027127 -2213.327 -2213.327 -3374.4756 3374.4756
2840 0.21596471 -2213.3352 -2213.3352 -3380.8743 3380.8743
2850 3.3424764e-05 -2213.3357 -2213.3357 -3384.5141 3384.5141
2860 0.0029837615 -2213.3359 -2213.3359 -3383.3918 3383.3918
2870 0.012534745 -2213.3365 -2213.3365 -3384.1257 3384.1257
2880 1.9919858e-05 -2213.3372 -2213.3372 -3383.3021 3383.3021
2890 0.00065613544 -2213.3372 -2213.3372 -3383.476 3383.476
2900 0.00071681709 -2213.3373 -2213.3373 -3383.5743 3383.5743
2910 0.00045942902 -2213.3373 -2213.3373 -3383.3869 3383.3869
2920 7.8635481e-05 -2213.3373 -2213.3373 -3383.4257 3383.4257
2930 0.00027136016 -2213.3374 -2213.3374 -3383.4022 3383.4022
Loop time of 0.12951 on 1 procs for 130 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.31461564 -2213.3373527 -2213.33735522
Force two-norm initial, final = 0.54292 0.00661806
Force max component initial, final = 0.068995 0.000426274
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 130 130
Pair time (%) = 0.117582 (90.7898)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00111985 (0.864684)
Outpt time (%) = 0.000808716 (0.624443)
Other time (%) = 0.00999951 (7.72104)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2930 0 -2213.3374 -2213.3374 -3383.4041 3383.4041
2931 2.8556829e-08 -2213.3374 -2213.3374 -3383.4041 3383.4041
Loop time of 0.00211692 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33735522 -2213.33735522 -2213.33735522
Force two-norm initial, final = 0.00661806 0.00661806
Force max component initial, final = 0.000426274 0.000426274
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00190306 (89.8975)
Neigh time (%) = 0 (0)
Comm time (%) = 1.52588e-05 (0.720802)
Outpt time (%) = 0 (0)
Other time (%) = 0.000198603 (9.38169)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2800 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2810 2418.4359 -2027.5757 -2027.5757 15520.46 -15520.46
2820 2445.788 -2027.8434 -2027.8434 15337.231 -15337.231
2830 2458.0817 -2027.0621 -2027.0621 14352.392 -14352.392
2840 2433.6417 -2023.8747 -2023.8747 14055.386 -14055.386
2850 2432.1162 -2022.2393 -2022.2393 14932.756 -14932.756
Loop time of 0.121273 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.80835 Mbytes
Step Temp PotEng pe Press press
2850 2432.1162 -2022.2393 -2022.2393 14932.756 -14932.756
2873 2432.1162 -2213.3032 -2213.3032 13319.239 -13319.239
Loop time of 0.0533469 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2022.23934245 -2213.2910721 -2213.30322143
Force two-norm initial, final = 70.0699 0.666257
Force max component initial, final = 7.24872 0.0846798
Final line search alpha, max atom move = 0.125 0.010585
Iterations, force evaluations = 23 45
Pair time (%) = 0.170149 (318.949)
Neigh time (%) = 0.0034678 (6.50047)
Comm time (%) = 0.000936747 (1.75595)
Outpt time (%) = 0.000333786 (0.62569)
Other time (%) = -0.121541 (-227.831)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2850 0 -2213.3146 -2213.3146 -3373.9585 3373.9585
2860 0.02233477 -2213.3159 -2213.3159 -3375.7007 3375.7007
2870 0.10932617 -2213.3215 -2213.3215 -3387.9392 3387.9392
2880 0.13474146 -2213.3267 -2213.3267 -3373.2505 3373.2505
2890 0.00017937325 -2213.3318 -2213.3318 -3380.867 3380.867
2900 0.014712641 -2213.3326 -2213.3326 -3385.2459 3385.2459
2910 0.047986744 -2213.3352 -2213.3352 -3382.2452 3382.2452
2920 0.0098165049 -2213.3359 -2213.3359 -3384.064 3384.064
2930 0.0068891667 -2213.3367 -2213.3367 -3383.3559 3383.3559
2940 0.0016847198 -2213.3368 -2213.3368 -3383.4934 3383.4934
2950 0.0064009095 -2213.3371 -2213.3371 -3383.7015 3383.7015
2960 0.00011009687 -2213.3372 -2213.3372 -3383.4321 3383.4321
2970 0.0011954327 -2213.3373 -2213.3373 -3383.3912 3383.3912
2980 1.9292281e-05 -2213.3374 -2213.3374 -3383.4679 3383.4679
2982 0.00014745939 -2213.3374 -2213.3374 -3383.4195 3383.4195
Loop time of 0.131932 on 1 procs for 132 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.31461564 -2213.33738436 -2213.33738694
Force two-norm initial, final = 0.54292 0.00593448
Force max component initial, final = 0.068995 0.000776098
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 132 132
Pair time (%) = 0.119694 (90.7242)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00110245 (0.835618)
Outpt time (%) = 0.000867367 (0.657435)
Other time (%) = 0.010268 (7.78278)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2982 0 -2213.3374 -2213.3374 -3383.4205 3383.4205
2983 2.29622e-08 -2213.3374 -2213.3374 -3383.4205 3383.4205
Loop time of 0.00209188 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738694 -2213.33738694 -2213.33738694
Force two-norm initial, final = 0.00593448 0.00593448
Force max component initial, final = 0.000776098 0.000776098
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00188994 (90.3465)
Neigh time (%) = 0 (0)
Comm time (%) = 1.71661e-05 (0.820606)
Outpt time (%) = 0 (0)
Other time (%) = 0.000184774 (8.83292)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2750 2377.6081 -2035.7543 -2035.7543 15316.66 -15316.66
Memory usage per processor = 4.12988 Mbytes
Step Temp PotEng pe Press press
2750 2377.6081 -2035.7543 -2035.7543 15316.66 -15316.66
2760 2315.2543 -2030.1497 -2030.1497 15783.774 -15783.774
2770 2438.5087 -2036.7766 -2036.7766 14521.888 -14521.888
2780 2480.6969 -2038.1183 -2038.1183 14542.691 -14542.691
2790 2355.5763 -2028.6449 -2028.6449 15642.161 -15642.161
2800 2392.0612 -2029.9932 -2029.9932 14021.346 -14021.346
Loop time of 0.122197 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.81652 Mbytes
Step Temp PotEng pe Press press
2800 2392.0612 -2029.9932 -2029.9932 14021.346 -14021.346
2822 2392.0612 -2213.2993 -2213.2993 13029.882 -13029.882
Loop time of 0.051564 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2029.99322793 -2213.28962597 -2213.29925176
Force two-norm initial, final = 70.1373 0.434158
Force max component initial, final = 6.66158 0.0470028
Final line search alpha, max atom move = 0.125 0.00587536
Iterations, force evaluations = 22 44
Pair time (%) = 0.169047 (327.839)
Neigh time (%) = 0.00361729 (7.01514)
Comm time (%) = 0.00102353 (1.98497)
Outpt time (%) = 0.000339985 (0.659346)
Other time (%) = -0.122463 (-237.498)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2800 0 -2213.3254 -2213.3254 -3384.6164 3384.6164
2810 0.015858631 -2213.3264 -2213.3264 -3384.4927 3384.4927
2820 0.10484889 -2213.3318 -2213.3318 -3383.4189 3383.4189
2830 0.071884233 -2213.3337 -2213.3337 -3383.2731 3383.2731
2840 0.14122092 -2213.336 -2213.336 -3382.1688 3382.1688
2850 0.013132889 -2213.3369 -2213.3369 -3383.2418 3383.2418
2860 0.0021111273 -2213.337 -2213.337 -3383.264 3383.264
2870 0.0035644354 -2213.3372 -2213.3372 -3383.4092 3383.4092
2880 3.4589443e-05 -2213.3373 -2213.3373 -3383.5366 3383.5366
2890 0.00031097083 -2213.3373 -2213.3373 -3383.3181 3383.3181
2900 0.00010459736 -2213.3373 -2213.3373 -3383.4044 3383.4044
2910 0.00038936088 -2213.3374 -2213.3374 -3383.4739 3383.4739
2920 4.7468356e-06 -2213.3374 -2213.3374 -3383.4145 3383.4145
2930 5.5084422e-05 -2213.3374 -2213.3374 -3383.3795 3383.3795
2940 1.0216901e-05 -2213.3374 -2213.3374 -3383.3849 3383.3849
2941 1.5546877e-05 -2213.3374 -2213.3374 -3383.3934 3383.3934
Loop time of 0.139283 on 1 procs for 141 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.32544957 -2213.33738181 -2213.33738204
Force two-norm initial, final = 0.452591 0.002932
Force max component initial, final = 0.0407889 0.00017746
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 141 141
Pair time (%) = 0.127013 (91.1904)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00116801 (0.83859)
Outpt time (%) = 0.000970125 (0.696514)
Other time (%) = 0.0101321 (7.27445)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2941 0 -2213.3374 -2213.3374 -3383.3935 3383.3935
2942 5.6050019e-09 -2213.3374 -2213.3374 -3383.3935 3383.3935
Loop time of 0.00212193 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738204 -2213.33738204 -2213.33738204
Force two-norm initial, final = 0.002932 0.002932
Force max component initial, final = 0.00017746 0.00017746
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00190616 (89.8315)
Neigh time (%) = 0 (0)
Comm time (%) = 1.71661e-05 (0.808989)
Outpt time (%) = 0 (0)
Other time (%) = 0.000198603 (9.35955)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2800 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2810 2412.4242 -2027.6317 -2027.6317 15469.235 -15469.235
2820 2433.3249 -2028.1834 -2028.1834 15201.859 -15201.859
2830 2438.1895 -2027.8283 -2027.8283 14129.888 -14129.888
2840 2405.7545 -2025.1562 -2025.1562 13757.579 -13757.579
2850 2398.0474 -2024.2031 -2024.2031 14557.948 -14557.948
Loop time of 0.121155 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.31244 Mbytes
Step Temp PotEng pe Press press
2850 2398.0474 -2024.2031 -2024.2031 14557.948 -14557.948
2873 2398.0474 -2213.2975 -2213.2975 13081.966 -13081.966
Loop time of 0.0530639 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2024.20307299 -2213.28981678 -2213.29749871
Force two-norm initial, final = 69.6798 0.264156
Force max component initial, final = 7.19902 0.028943
Final line search alpha, max atom move = 0.0625 0.00180894
Iterations, force evaluations = 23 45
Pair time (%) = 0.169713 (319.829)
Neigh time (%) = 0.00351596 (6.6259)
Comm time (%) = 0.000965357 (1.81924)
Outpt time (%) = 0.000339031 (0.638912)
Other time (%) = -0.12147 (-228.913)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2850 0 -2213.3254 -2213.3254 -3384.6164 3384.6164
2860 0.015772458 -2213.3264 -2213.3264 -3384.4933 3384.4933
2870 0.098872952 -2213.3317 -2213.3317 -3383.473 3383.473
2880 0.073320533 -2213.3338 -2213.3338 -3383.2649 3383.2649
2890 0.049243857 -2213.3335 -2213.3335 -3382.8716 3382.8716
2900 0.010599572 -2213.337 -2213.337 -3383.3302 3383.3302
2910 0.0023506907 -2213.3371 -2213.3371 -3383.2886 3383.2886
2920 6.5936349e-05 -2213.3372 -2213.3372 -3383.1533 3383.1533
2930 0.0013583997 -2213.3373 -2213.3373 -3383.4441 3383.4441
2940 0.00084542649 -2213.3374 -2213.3374 -3383.4353 3383.4353
2950 9.3952797e-06 -2213.3374 -2213.3374 -3383.4469 3383.4469
2953 0.00011567271 -2213.3374 -2213.3374 -3383.3969 3383.3969
Loop time of 0.10254 on 1 procs for 103 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.32544957 -2213.337381 -2213.33738278
Force two-norm initial, final = 0.452591 0.00740432
Force max component initial, final = 0.0407889 0.000662823
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 103 103
Pair time (%) = 0.0930669 (90.7616)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000850439 (0.829373)
Outpt time (%) = 0.000669241 (0.652663)
Other time (%) = 0.00795341 (7.75639)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2953 0 -2213.3374 -2213.3374 -3383.3977 3383.3977
2954 3.574536e-08 -2213.3374 -2213.3374 -3383.3977 3383.3977
Loop time of 0.00212407 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738278 -2213.33738278 -2213.33738278
Force two-norm initial, final = 0.00740432 0.00740432
Force max component initial, final = 0.000662823 0.000662823
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00188994 (88.9774)
Neigh time (%) = 0 (0)
Comm time (%) = 1.71661e-05 (0.808172)
Outpt time (%) = 0 (0)
Other time (%) = 0.000216961 (10.2144)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2850 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2860 2404.729 -2027.7204 -2027.7204 15400.728 -15400.728
2870 2422.7804 -2028.5929 -2028.5929 15070.857 -15070.857
2880 2425.2675 -2028.5014 -2028.5014 13976.235 -13976.235
2890 2390.8055 -2026.0298 -2026.0298 13611.011 -13611.011
2900 2383.798 -2025.3795 -2025.3795 14413.967 -14413.967
Loop time of 0.121156 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.80835 Mbytes
Step Temp PotEng pe Press press
2900 2383.798 -2025.3795 -2025.3795 14413.967 -14413.967
2921 2383.798 -2213.2605 -2213.2605 12984.557 -12984.557
Loop time of 0.042824 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.37947001 -2213.24068188 -2213.26054891
Force two-norm initial, final = 69.489 0.545811
Force max component initial, final = 7.17338 0.109345
Final line search alpha, max atom move = 0.0990268 0.0108281
Iterations, force evaluations = 21 34
Pair time (%) = 0.159563 (372.602)
Neigh time (%) = 0.00345707 (8.07273)
Comm time (%) = 0.000837326 (1.95527)
Outpt time (%) = 0.000384092 (0.896908)
Other time (%) = -0.121418 (-283.527)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2900 0 -2213.3254 -2213.3254 -3384.6164 3384.6164
2910 0.015742131 -2213.3264 -2213.3264 -3384.4935 3384.4935
2920 0.09604283 -2213.3317 -2213.3317 -3383.4976 3383.4976
2930 0.076508053 -2213.334 -2213.334 -3383.2887 3383.2887
2940 0.057628362 -2213.333 -2213.333 -3382.7845 3382.7845
2950 0.010773947 -2213.337 -2213.337 -3383.3122 3383.3122
2960 0.0016565599 -2213.3372 -2213.3372 -3383.3996 3383.3996
2970 0.0025670158 -2213.3373 -2213.3373 -3383.3045 3383.3045
2980 0.0075997075 -2213.3373 -2213.3373 -3383.6607 3383.6607
2990 1.9834297e-05 -2213.3374 -2213.3374 -3383.3691 3383.3691
3000 0.00010939545 -2213.3374 -2213.3374 -3383.4737 3383.4737
3003 0.00016051638 -2213.3374 -2213.3374 -3383.4473 3383.4473
Loop time of 0.102841 on 1 procs for 103 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.32544957 -2213.33738069 -2213.33738244
Force two-norm initial, final = 0.452591 0.00863655
Force max component initial, final = 0.0407889 0.000773416
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 103 103
Pair time (%) = 0.0932748 (90.698)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000831366 (0.808398)
Outpt time (%) = 0.000712872 (0.693177)
Other time (%) = 0.00802207 (7.80045)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
3003 0 -2213.3374 -2213.3374 -3383.4484 3383.4484
3004 4.8632813e-08 -2213.3374 -2213.3374 -3383.4484 3383.4484
Loop time of 0.00211692 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738244 -2213.33738244 -2213.33738244
Force two-norm initial, final = 0.00863655 0.00863655
Force max component initial, final = 0.000773416 0.000773416
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00190306 (89.8975)
Neigh time (%) = 0 (0)
Comm time (%) = 1.71661e-05 (0.810902)
Outpt time (%) = 0 (0)
Other time (%) = 0.000196695 (9.29159)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2800 2392.0612 -2029.9932 -2029.9932 14021.346 -14021.346
Memory usage per processor = 4.12988 Mbytes
Step Temp PotEng pe Press press
2800 2392.0612 -2029.9932 -2029.9932 14021.346 -14021.346
2810 2396.8537 -2030.1194 -2030.1194 14480.94 -14480.94
2820 2364.8765 -2027.8363 -2027.8363 15330.985 -15330.985
2830 2353.8583 -2026.9127 -2026.9127 16154.06 -16154.06
2840 2317.5703 -2024.2659 -2024.2659 15691.944 -15691.944
2850 2340.0646 -2025.4219 -2025.4219 15146.704 -15146.704
Loop time of 0.12379 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 4.81652 Mbytes
Step Temp PotEng pe Press press
2850 2340.0646 -2025.4219 -2025.4219 15146.704 -15146.704
2872 2340.0646 -2213.2961 -2213.2961 12691.525 -12691.525
Loop time of 0.0512359 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.42189379 -2213.27437498 -2213.29611812
Force two-norm initial, final = 71.2777 0.811616
Force max component initial, final = 5.6272 0.101858
Final line search alpha, max atom move = 0.0920933 0.00938045
Iterations, force evaluations = 22 43
Pair time (%) = 0.169855 (331.516)
Neigh time (%) = 0.00418973 (8.17733)
Comm time (%) = 0.000976801 (1.90648)
Outpt time (%) = 0.000329971 (0.644023)
Other time (%) = -0.124116 (-242.244)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2850 0 -2213.2993 -2213.2993 -3398.9554 3398.9554
2860 0.014398128 -2213.3001 -2213.3001 -3397.367 3397.367
2870 0.096068403 -2213.3047 -2213.3047 -3384.4251 3384.4251
2880 0.23496324 -2213.3182 -2213.3182 -3392.019 3392.019
2890 0.000205417 -2213.3267 -2213.3267 -3384.1736 3384.1736
2900 0.021599744 -2213.3279 -2213.3279 -3384.3283 3384.3283
2910 0.090225883 -2213.3335 -2213.3335 -3383.0281 3383.0281
2920 0.016013392 -2213.3345 -2213.3345 -3383.8754 3383.8754
2930 0.0058637235 -2213.3351 -2213.3351 -3383.3562 3383.3562
2940 0.00059134058 -2213.3365 -2213.3365 -3383.4307 3383.4307
2950 0.0006901453 -2213.3366 -2213.3366 -3383.4777 3383.4777
2960 0.0064574659 -2213.337 -2213.337 -3383.419 3383.419
2970 6.5267553e-06 -2213.3373 -2213.3373 -3383.3948 3383.3948
2980 0.00025906603 -2213.3373 -2213.3373 -3383.4066 3383.4066
2981 0.00031944129 -2213.3373 -2213.3373 -3383.4017 3383.4017
Loop time of 0.131981 on 1 procs for 131 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.29925176 -2213.33731822 -2213.33732247
Force two-norm initial, final = 0.434158 0.00886801
Force max component initial, final = 0.0470028 0.000579234
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 131 131
Pair time (%) = 0.118877 (90.071)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00107408 (0.81381)
Outpt time (%) = 0.000876188 (0.663874)
Other time (%) = 0.0111542 (8.45134)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes
Step Temp PotEng pe Press press
2981 0 -2213.3373 -2213.3373 -3383.4039 3383.4039
2982 5.1274454e-08 -2213.3373 -2213.3373 -3383.4039 3383.4039
Loop time of 0.00215602 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33732247 -2213.33732247 -2213.33732247
Force two-norm initial, final = 0.00886801 0.00886801
Force max component initial, final = 0.000579234 0.000579234
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00190616 (88.4109)
Neigh time (%) = 0 (0)
Comm time (%) = 1.69277e-05 (0.785138)
Outpt time (%) = 0 (0)
Other time (%) = 0.000232935 (10.8039)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 4.62579 Mbytes
Step Temp PotEng pe Press press
2850 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2860 2404.5912 -2027.7236 -2027.7236 15399.233 -15399.233
2870 2423.0464 -2028.5981 -2028.5981 15072.057 -15072.057
2880 2426.0525 -2028.4879 -2028.4879 13984.219 -13984.219
2890 2392.1901 -2025.9832 -2025.9832 13627.143 -13627.143
2900 2385.9016 -2025.2937 -2025.2937 14438.039 -14438.039
Loop time of 0.121679 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.31244 Mbytes
Step Temp PotEng pe Press press
2900 2385.9016 -2025.2937 -2025.2937 14438.039 -14438.039
2923 2385.9016 -2213.3079 -2213.3079 13002.592 -13002.592
Loop time of 0.052691 on 1 procs for 23 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.29370831 -2213.29495593 -2213.30793939
Force two-norm initial, final = 69.5104 0.331632
Force max component initial, final = 7.176 0.044046
Final line search alpha, max atom move = 0.0512075 0.00225549
Iterations, force evaluations = 23 44
Pair time (%) = 0.169838 (322.328)
Neigh time (%) = 0.00346375 (6.5737)
Comm time (%) = 0.000952005 (1.80677)
Outpt time (%) = 0.000333071 (0.632121)
Other time (%) = -0.121896 (-231.341)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2900 0 -2213.2993 -2213.2993 -3398.9554 3398.9554
2910 0.01428205 -2213.3001 -2213.3001 -3397.3715 3397.3715
2920 0.080032574 -2213.3045 -2213.3045 -3384.9633 3384.9633
2930 0.27148569 -2213.3184 -2213.3184 -3391.7796 3391.7796
2940 0.11500082 -2213.3341 -2213.3341 -3382.9283 3382.9283
2950 0.0095528332 -2213.3347 -2213.3347 -3383.2269 3383.2269
2960 0.0016695653 -2213.3358 -2213.3358 -3382.5171 3382.5171
2970 0.0031384364 -2213.3366 -2213.3366 -3383.585 3383.585
2980 0.0070713091 -2213.3368 -2213.3368 -3383.6046 3383.6046
2990 0.0012313027 -2213.3369 -2213.3369 -3383.2387 3383.2387
3000 0.0011195416 -2213.3371 -2213.3371 -3383.3995 3383.3995
3010 0.00032418128 -2213.3371 -2213.3371 -3383.5822 3383.5822
3020 8.3389907e-05 -2213.3372 -2213.3372 -3383.3816 3383.3816
3030 0.00065319145 -2213.3372 -2213.3372 -3383.4245 3383.4245
3039 0.0027735279 -2213.3374 -2213.3374 -3383.3703 3383.3703
Loop time of 0.138397 on 1 procs for 139 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.29925176 -2213.33733564 -2213.33735972
Force two-norm initial, final = 0.434158 0.00859209
Force max component initial, final = 0.0470028 0.00064383
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 139 139
Pair time (%) = 0.125777 (90.8812)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00118423 (0.855673)
Outpt time (%) = 0.00086689 (0.626379)
Other time (%) = 0.0105691 (7.6368)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
3039 0 -2213.3374 -2213.3374 -3383.3893 3383.3893
3040 4.8133435e-08 -2213.3374 -2213.3374 -3383.3893 3383.3893
Loop time of 0.00225592 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33735972 -2213.33735972 -2213.33735972
Force two-norm initial, final = 0.00859209 0.00859209
Force max component initial, final = 0.00064383 0.00064383
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00204015 (90.4354)
Neigh time (%) = 0 (0)
Comm time (%) = 1.66893e-05 (0.739801)
Outpt time (%) = 0 (0)
Other time (%) = 0.00019908 (8.82477)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes
Step Temp PotEng pe Press press
2900 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2910 2403.4593 -2027.7367 -2027.7367 15389.132 -15389.132
2920 2421.5308 -2028.6582 -2028.6582 15053.07 -15053.07
2930 2424.2301 -2028.5849 -2028.5849 13962.454 -13962.454
2940 2390.127 -2026.1069 -2026.1069 13607.107 -13607.107
2950 2384.0335 -2025.4579 -2025.4579 14419.368 -14419.368
Loop time of 0.12095 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 5.80835 Mbytes
Step Temp PotEng pe Press press
2950 2384.0335 -2025.4579 -2025.4579 14419.368 -14419.368
2972 2384.0335 -2213.2979 -2213.2979 12986.29 -12986.29
Loop time of 0.0492151 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.45792172 -2213.28392404 -2213.29793187
Force two-norm initial, final = 69.4843 0.612798
Force max component initial, final = 7.17247 0.0619097
Final line search alpha, max atom move = 0.125 0.00773871
Iterations, force evaluations = 22 41
Pair time (%) = 0.165749 (336.786)
Neigh time (%) = 0.00351429 (7.14068)
Comm time (%) = 0.0009799 (1.99106)
Outpt time (%) = 0.000341177 (0.693237)
Other time (%) = -0.12137 (-246.611)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2950 0 -2213.2993 -2213.2993 -3398.9554 3398.9554
2960 0.014367838 -2213.3001 -2213.3001 -3397.3682 3397.3682
2970 0.088680459 -2213.3046 -2213.3046 -3384.6275 3384.6275
2980 0.25002508 -2213.3182 -2213.3182 -3392.0663 3392.0663
2990 0.33401232 -2213.3348 -2213.3348 -3381.1497 3381.1497
3000 0.00037834563 -2213.3355 -2213.3355 -3383.6814 3383.6814
3010 0.0059683115 -2213.3359 -2213.3359 -3383.3308 3383.3308
3020 0.00079522382 -2213.3364 -2213.3364 -3383.4387 3383.4387
3030 0.00026721668 -2213.3365 -2213.3365 -3383.4447 3383.4447
3040 0.0023087925 -2213.3366 -2213.3366 -3383.4085 3383.4085
3050 0.01045668 -2213.3372 -2213.3372 -3383.4324 3383.4324
3060 0.0002707713 -2213.3373 -2213.3373 -3383.3779 3383.3779
3070 6.8654724e-05 -2213.3373 -2213.3373 -3383.4411 3383.4411
3080 0.00033436365 -2213.3373 -2213.3373 -3383.4048 3383.4048
Loop time of 0.129199 on 1 procs for 130 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.29925176 -2213.3373317 -2213.33733551
Force two-norm initial, final = 0.434158 0.00802357
Force max component initial, final = 0.0470028 0.000497455
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 130 130
Pair time (%) = 0.117658 (91.0674)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00107646 (0.83318)
Outpt time (%) = 0.000844479 (0.653626)
Other time (%) = 0.00961995 (7.44584)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
3080 0 -2213.3373 -2213.3373 -3383.4071 3383.4071
3081 4.1974363e-08 -2213.3373 -2213.3373 -3383.4071 3383.4071
Loop time of 0.00211883 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33733551 -2213.33733551 -2213.33733551
Force two-norm initial, final = 0.00802357 0.00802357
Force max component initial, final = 0.000497455 0.000497455
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00190496 (89.9066)
Neigh time (%) = 0 (0)
Comm time (%) = 1.62125e-05 (0.765163)
Outpt time (%) = 0 (0)
Other time (%) = 0.000197649 (9.32823)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes
Step Temp PotEng pe Press press
2950 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123
2960 2403.3055 -2027.739 -2027.739 15387.673 -15387.673
2970 2421.5095 -2028.6655 -2028.6655 15051.927 -15051.927
2980 2424.4698 -2028.5872 -2028.5872 13964.416 -13964.416
2990 2390.7677 -2026.0936 -2026.0936 13614.41 -13614.41
3000 2385.3141 -2025.421 -2025.421 14433.758 -14433.758
Loop time of 0.120873 on 1 procs for 50 steps with 511 atoms
Memory usage per processor = 6.30426 Mbytes
Step Temp PotEng pe Press press
3000 2385.3141 -2025.421 -2025.421 14433.758 -14433.758
3021 2385.3141 -2213.277 -2213.277 12990.861 -12990.861
Loop time of 0.0452192 on 1 procs for 21 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2025.42103338 -2213.26051454 -2213.27702968
Force two-norm initial, final = 69.4956 0.685513
Force max component initial, final = 7.17382 0.0928461
Final line search alpha, max atom move = 0.125 0.0116058
Iterations, force evaluations = 21 37
Pair time (%) = 0.161853 (357.93)
Neigh time (%) = 0.0034039 (7.52756)
Comm time (%) = 0.000904083 (1.99934)
Outpt time (%) = 0.000330925 (0.731824)
Other time (%) = -0.121273 (-268.188)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 6.11352 Mbytes
Step Temp PotEng pe Press press
3000 0 -2213.2993 -2213.2993 -3398.9554 3398.9554
3010 0.014394067 -2213.3001 -2213.3001 -3397.3672 3397.3672
3020 0.091055206 -2213.3046 -2213.3046 -3384.5248 3384.5248
3030 0.24352336 -2213.3181 -2213.3181 -3392.1863 3392.1863
3040 0.32135884 -2213.3347 -2213.3347 -3380.8081 3380.8081
3050 0.00037884361 -2213.3354 -2213.3354 -3383.6444 3383.6444
3060 0.006461395 -2213.3358 -2213.3358 -3383.3446 3383.3446
3070 0.0019835427 -2213.3359 -2213.3359 -3383.4029 3383.4029
3080 0.0092205501 -2213.3364 -2213.3364 -3383.3938 3383.3938
3090 0.0012072899 -2213.3369 -2213.3369 -3383.4932 3383.4932
3100 0.00060249493 -2213.3371 -2213.3371 -3383.3754 3383.3754
3110 0.00018167733 -2213.3371 -2213.3371 -3383.4336 3383.4336
3120 0.0016080029 -2213.3372 -2213.3372 -3383.426 3383.426
3130 0.00011215594 -2213.3373 -2213.3373 -3383.4122 3383.4122
3135 1.4110327e-05 -2213.3374 -2213.3374 -3383.3888 3383.3888
Loop time of 0.134078 on 1 procs for 135 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.29925176 -2213.33735099 -2213.33735131
Force two-norm initial, final = 0.434158 0.00748506
Force max component initial, final = 0.0470028 0.000542822
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 135 135
Pair time (%) = 0.121965 (90.966)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00114727 (0.855674)
Outpt time (%) = 0.000874758 (0.652424)
Other time (%) = 0.0100906 (7.52591)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 6.11352 Mbytes
Step Temp PotEng pe Press press
3135 0 -2213.3374 -2213.3374 -3383.3889 3383.3889
3136 3.6529103e-08 -2213.3374 -2213.3374 -3383.3889 3383.3889
Loop time of 0.00210309 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33735131 -2213.33735131 -2213.33735131
Force two-norm initial, final = 0.00748506 0.00748506
Force max component initial, final = 0.000542822 0.000542822
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.00187802 (89.2983)
Neigh time (%) = 0 (0)
Comm time (%) = 1.5974e-05 (0.759551)
Outpt time (%) = 0 (0)
Other time (%) = 0.000209093 (9.94218)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Loop time of 33.6969 on 1 procs for 21 steps with 511 atoms
TAD stats:
NEB time (%) = 12.7316 (37.7828)
Dynamics time (%) = 14.0707 (41.7567)
Quench time (%) = 5.84839 (17.3559)
Comm time (%) = 0 (0)
Output time (%) = 0 (0)
Other time (%) = 1.04618 (3.10468)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 327
Dangerous builds = 0
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