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lammps/examples/tad/log.tad.2.1Jan11.linux.3
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LAMMPS (8 Jan 2011)
Processor partition = 2
# temperature accelerated dynamics model for a single vacancy in bulk Si
# events occur when a neighboring atom diffuses to the vacant site
# run this on multiple partitions as
# mpirun -np 3 lmp_g++ -partition 3x1 -in in.tad
units metal
atom_style atomic
atom_modify map array
boundary p p p
atom_modify sort 0 0.0
# temperatures
variable tlo equal 1800.0
variable thi equal 2400.0
# coordination number cutoff
variable r equal 2.835
# minimization parameters
variable etol equal 1.0e-5
variable ftol equal 1.0e-5
variable maxiter equal 100
variable maxeval equal 100
variable dmax equal 1.0e-1
# diamond unit cell
variable a equal 5.431
lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
Lattice spacing in x,y,z = 5.431 5.431 5.431
region myreg block 0 4 0 4 0 4
create_box 1 myreg
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
1 by 1 by 1 processor grid
create_atoms 1 region myreg
Created 512 atoms
mass 1 28.06
group Si type 1
512 atoms in group Si
velocity all create ${thi} 5287286 mom yes rot yes dist gaussian
velocity all create 2400 5287286 mom yes rot yes dist gaussian
# make a vacancy
group del id 300
1 atoms in group del
delete_atoms group del
Deleted 1 atoms, new total = 511
pair_style sw
pair_coeff * * Si.sw Si
thermo 10
fix 1 all nve
fix 2 all langevin ${thi} ${thi} 0.1 48278
fix 2 all langevin 2400 ${thi} 0.1 48278
fix 2 all langevin 2400 2400 0.1 48278
timestep 1.0e-3
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
# equilibrate
run 1000
Memory usage per processor = 1.70934 Mbytes
Step Temp E_pair E_mol TotEng Press
0 2397.3877 -2211.666 0 -2053.6238 16437.395
10 1408.3954 -2139.6418 0 -2046.7966 19704.911
20 1093.6239 -2098.8191 0 -2026.7244 19039.499
30 1697.5623 -2125.7046 0 -2013.7967 14407.763
40 1432.3638 -2098.9446 0 -2004.5194 13762.586
50 1355.5121 -2075.899 0 -1986.54 15232.765
60 1740.8873 -2091.9136 0 -1977.1496 12856.126
70 1729.3154 -2080.3289 0 -1966.3278 13304.077
80 1544.9927 -2060.2808 0 -1958.4307 14545.574
90 1856.846 -2074.3867 0 -1951.9784 14679.213
100 1926.6837 -2075.6481 0 -1948.6359 15581.373
110 1952.0127 -2066.2941 0 -1937.6122 17867.407
120 2127.5273 -2070.5556 0 -1930.3033 18800.477
130 2263.2625 -2070.7786 0 -1921.5783 17480.258
140 2108.2074 -2055.1663 0 -1916.1876 18061.09
150 2108.0709 -2056.9914 0 -1918.0217 16185.697
160 2250.38 -2061.9776 0 -1913.6265 14775.208
170 2094.3406 -2051.5912 0 -1913.5267 15618.246
180 2133.2342 -2054.0585 0 -1913.43 14703.698
190 2167.8664 -2054.4793 0 -1911.5678 14412.634
200 2081.1592 -2044.2284 0 -1907.0328 16067.013
210 2193.7422 -2046.2424 0 -1901.6251 17491.305
220 2402.1726 -2058.7802 0 -1900.4225 16445.048
230 2236.7528 -2050.463 0 -1903.0103 15555.164
240 2073.9668 -2040.1169 0 -1903.3955 14943.188
250 2257.4854 -2050.8203 0 -1902.0008 15445.431
260 2315.568 -2051.1362 0 -1898.4877 16359.564
270 2262.0937 -2049.0576 0 -1899.9343 15948.584
280 2309.251 -2049.7917 0 -1897.5597 14754.994
290 2222.9618 -2047.2347 0 -1900.6911 14707.58
300 2150.8078 -2041.3575 0 -1899.5705 16172.518
310 2228.9047 -2040.8171 0 -1893.8817 17426.066
320 2376.2682 -2048.5423 0 -1891.8923 15802.606
330 2320.7227 -2042.4295 0 -1889.4413 16474.996
340 2310.4682 -2042.508 0 -1890.1957 16597.877
350 2466.8374 -2045.3922 0 -1882.7716 17771.513
360 2382.7707 -2044.9519 0 -1887.8733 16757.953
370 2318.9975 -2047.2097 0 -1894.3352 15267.698
380 2227.9435 -2038.9468 0 -1892.0748 15167.633
390 2241.238 -2035.6191 0 -1887.8707 16413.388
400 2298.3869 -2035.5143 0 -1883.9985 17573.361
410 2439.1094 -2041.2185 0 -1880.4259 17417.366
420 2438.0816 -2040.4181 0 -1879.6933 17000.799
430 2419.621 -2039.4524 0 -1879.9446 17277.841
440 2400.3962 -2036.392 0 -1878.1515 17353.749
450 2400.084 -2034.8541 0 -1876.6341 17301.395
460 2443.232 -2038.2591 0 -1877.1947 15880.125
470 2399.563 -2032.3026 0 -1874.117 14524.504
480 2379.1642 -2028.2813 0 -1871.4404 15080.571
490 2257.134 -2030.7105 0 -1881.9142 13267.538
500 2303.4365 -2033.254 0 -1881.4053 13303.626
510 2224.8834 -2029.9027 0 -1883.2324 15142.358
520 2259.6418 -2032.3898 0 -1883.4281 14426.825
530 2244.3528 -2036.563 0 -1888.6093 13611.835
540 2289.2186 -2033.577 0 -1882.6656 14593.524
550 2314.1805 -2030.4002 0 -1877.8432 16550.978
560 2434.1597 -2038.2171 0 -1877.7507 15320.174
570 2356.8023 -2033.9511 0 -1878.5843 15767.645
580 2448.0436 -2037.9988 0 -1876.6172 15958.914
590 2483.692 -2034.8435 0 -1871.1118 16533.816
600 2428.7684 -2032.2828 0 -1872.1719 17139.354
610 2369.1226 -2030.2599 0 -1874.081 15171.807
620 2351.8958 -2032.3817 0 -1877.3384 12759.907
630 2419.4363 -2037.1648 0 -1877.6691 12759.528
640 2306.8968 -2027.1601 0 -1875.0833 13699.543
650 2240.4669 -2023.1048 0 -1875.4073 14586.771
660 2303.5839 -2027.6735 0 -1875.8151 15077.465
670 2379.955 -2030.0505 0 -1873.1575 15633.06
680 2354.1404 -2030.6415 0 -1875.4502 16414.371
690 2427.7365 -2032.9922 0 -1872.9493 17097.223
700 2475.846 -2034.693 0 -1871.4786 18851.309
710 2456.3338 -2031.7442 0 -1869.8161 19487.645
720 2447.4768 -2037.4819 0 -1876.1377 17474.031
730 2435.1585 -2037.6942 0 -1877.162 16882.364
740 2391.3302 -2037.1798 0 -1879.5369 16071.534
750 2326.452 -2029.9922 0 -1876.6263 16117.229
760 2257.6714 -2022.4776 0 -1873.6458 17738.278
770 2371.2269 -2027.8008 0 -1871.4832 18100.791
780 2407.1838 -2030.3917 0 -1871.7037 17026.917
790 2367.9404 -2026.9448 0 -1870.8438 16038.578
800 2374.6123 -2033.0121 0 -1876.4713 14038.371
810 2424.6786 -2036.3506 0 -1876.5093 14206.078
820 2168.9017 -2026.7054 0 -1883.7256 16263.054
830 2323.0047 -2033.1056 0 -1879.967 17703.971
840 2498.7372 -2040.984 0 -1876.2606 17876.907
850 2460.7818 -2036.0467 0 -1873.8254 18545.104
860 2492.3205 -2034.6257 0 -1870.3253 19534.056
870 2575.2601 -2040.6532 0 -1870.8852 18719.18
880 2401.7961 -2030.4479 0 -1872.1151 17576.352
890 2386.7565 -2029.1495 0 -1871.8081 16681.21
900 2331.1129 -2028.8907 0 -1875.2175 14827.322
910 2414.7425 -2029.6198 0 -1870.4335 15192.331
920 2454.6751 -2027.6775 0 -1865.8587 15974.309
930 2428.2206 -2031.2363 0 -1871.1615 16206.415
940 2338.8519 -2027.1405 0 -1872.9572 15790.925
950 2342.8708 -2025.5463 0 -1871.0979 14662.456
960 2446.3658 -2027.9008 0 -1866.6298 16178.407
970 2479.8875 -2029.3424 0 -1865.8616 15827.32
980 2477.0203 -2028.29 0 -1864.9982 14789.439
990 2409.3478 -2024.9793 0 -1866.1486 14519.793
1000 2403.9699 -2022.9475 0 -1864.4714 15470.426
Loop time of 4.1542 on 1 procs for 1000 steps with 511 atoms
Pair time (%) = 4.02405 (96.867)
Neigh time (%) = 0.0547185 (1.31719)
Comm time (%) = 0.0143542 (0.345536)
Outpt time (%) = 0.00129128 (0.0310836)
Other time (%) = 0.0597887 (1.43924)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1021 ave 1021 max 1021 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 13046 ave 13046 max 13046 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13046
Ave neighs/atom = 25.5303
Neighbor list builds = 56
Dangerous builds = 0
# Eliminate COM motion
velocity all zero linear
# only output atoms near vacancy
compute coord all coord/atom $r
compute coord all coord/atom 2.835
dump events all custom 1 dump.prd id type x y z
dump_modify events thresh c_coord != 4
compute patom all pe/atom
compute pe all reduce sum c_patom
compute satom all stress/atom
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
thermo_style custom step temp pe c_pe press v_press
compute event all event/displace 1.0
unfix 1
unfix 2
fix 1 all nvt temp ${thi} ${thi} 0.1
fix 1 all nvt temp 2400 ${thi} 0.1
fix 1 all nvt temp 2400 2400 0.1
# tad nsteps nevent tlo thi delta_conf tmax compute
# [min etol ftol niter neval]
# [neb etol_neb ftol_neb n1steps n2steps nevery]
# [min_style min_style]
# [neb_style min_style]
# [neb_log logfile]
tad 2000 50 ${tlo} ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb
tad 2000 50 1800 ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb
tad 2000 50 1800 2400 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb
tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb
tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb
tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb
tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 100 neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb
Memory usage per processor = 4.1126 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 0.0958982 on 1 procs for 22 steps with 511 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2022.94753371 -2213.26863148 -2213.28029768
Force two-norm initial, final = 70.3784 0.377272
Force max component initial, final = 5.75308 0.037084
Final line search alpha, max atom move = 0.0625 0.00231775
Iterations, force evaluations = 22 50
Pair time (%) = 0.0917096 (95.6323)
Neigh time (%) = 0.00192475 (2.00708)
Comm time (%) = 0.000714302 (0.744855)
Outpt time (%) = 0.000196218 (0.204611)
Other time (%) = 0.00135326 (1.41115)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 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 = 3.96001 Mbytes
Step Temp PotEng pe Press press
1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1150 0 -2210.3277 -2210.3277 -2894.1659 2894.1659
1160 5.0093068e-10 -2210.3277 -2210.3277 -2894.1654 2894.1654
1170 5.4924821e-09 -2210.3277 -2210.3277 -2894.16 2894.16
1180 2.6823133e-08 -2210.3277 -2210.3277 -2894.1364 2894.1364
1190 1.442462e-07 -2210.3278 -2210.3278 -2894.0072 2894.0072
1200 5.6941398e-07 -2210.3281 -2210.3281 -2893.536 2893.536
1210 2.7286163e-06 -2210.3293 -2210.3293 -2891.1444 2891.1444
1220 1.0300063e-05 -2210.3333 -2210.3333 -2882.8466 2882.8466
1230 2.2971017e-05 -2210.3423 -2210.3423 -2854.7405 2854.7405
1240 3.2808569e-05 -2210.3552 -2210.3552 -2871.9077 2871.9077
1250 3.594707e-05 -2210.3722 -2210.3722 -2874.7238 2874.7238
1260 7.8610016e-06 -2210.3556 -2210.3556 -2950.2635 2950.2635
1270 3.103334e-05 -2210.3775 -2210.3775 -2881.0128 2881.0128
1280 1.6885339e-05 -2210.3769 -2210.3769 -2862.6994 2862.6994
1290 3.2733192e-05 -2210.3788 -2210.3788 -2904.9865 2904.9865
1300 1.3276349e-06 -2210.3607 -2210.3607 -2958.8904 2958.8904
1310 1.1298436e-06 -2210.3638 -2210.3638 -2954.6686 2954.6686
1320 1.2250414e-06 -2210.3708 -2210.3708 -2832.3221 2832.3221
1330 2.5638138e-06 -2210.3697 -2210.3697 -2830.5733 2830.5733
1340 2.6797373e-06 -2210.3797 -2210.3797 -2897.9275 2897.9275
1350 2.4291298e-06 -2210.3794 -2210.3794 -2901.6624 2901.6624
Loop time of 0.343087 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2210.32771293 -2210.37997743 -2210.37935652
Force two-norm initial, final = 0.761559 0.223978
Force max component initial, final = 0.141109 0.115869
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.306559 (89.3531)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00249386 (0.726888)
Outpt time (%) = 0.00215507 (0.62814)
Other time (%) = 0.0318792 (9.29187)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14232 ave 14232 max 14232 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14232
Ave neighs/atom = 27.8513
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1350 0 -2210.3794 -2210.3794 -2901.6624 2901.6624
1360 4.3328897e-11 -2210.3794 -2210.3794 -2901.6621 2901.6621
1370 4.7501888e-10 -2210.3794 -2210.3794 -2901.6594 2901.6594
1380 2.3179453e-09 -2210.3794 -2210.3794 -2901.6476 2901.6476
1390 1.242021e-08 -2210.3794 -2210.3794 -2901.5827 2901.5827
1400 4.8191865e-08 -2210.3794 -2210.3794 -2901.3472 2901.3472
1410 2.1536536e-07 -2210.3795 -2210.3795 -2900.1734 2900.1734
1420 5.8626989e-07 -2210.3798 -2210.3798 -2896.4038 2896.4038
1430 3.5192588e-07 -2210.38 -2210.38 -2884.9637 2884.9637
1440 2.434635e-07 -2210.38 -2210.38 -2890.6413 2890.6413
1450 3.4131705e-08 -2210.3798 -2210.3798 -2895.6337 2895.6337
1460 1.8638458e-08 -2210.3799 -2210.3799 -2893.6776 2893.6776
1470 2.5000627e-08 -2210.38 -2210.38 -2884.7585 2884.7585
1480 1.0199399e-07 -2210.38 -2210.38 -2891.0841 2891.0841
1490 4.0875406e-10 -2210.38 -2210.38 -2890.1409 2890.1409
1500 9.9083081e-09 -2210.38 -2210.38 -2887.758 2887.758
1510 3.400939e-08 -2210.38 -2210.38 -2888.871 2888.871
Loop time of 0.273252 on 1 procs for 160 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2210.37935652 -2210.37998812 -2210.37999469
Force two-norm initial, final = 0.223978 0.00662292
Force max component initial, final = 0.115869 0.00339832
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 160 160
Pair time (%) = 0.553322 (202.495)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0045166 (1.65291)
Outpt time (%) = 0.00375295 (1.37344)
Other time (%) = -0.28834 (-105.521)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14232 ave 14232 max 14232 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14232
Ave neighs/atom = 27.8513
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1550 0 -2213.2368 -2213.2368 -3396.2547 3396.2547
1560 1.9039633e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547
1570 2.0876357e-09 -2213.2368 -2213.2368 -3396.254 3396.254
1580 1.0194865e-08 -2213.2368 -2213.2368 -3396.251 3396.251
1590 5.4833166e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345
1600 2.1623698e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746
1610 1.0396353e-06 -2213.2374 -2213.2374 -3395.8735 3395.8735
1620 3.9477339e-06 -2213.2391 -2213.2391 -3394.8687 3394.8687
1630 1.8936831e-05 -2213.2467 -2213.2467 -3391.2209 3391.2209
1640 5.0020717e-05 -2213.2672 -2213.2672 -3390.6889 3390.6889
1650 0.00010605104 -2213.3175 -2213.3175 -3385.7784 3385.7784
1660 6.5069812e-07 -2213.336 -2213.336 -3383.3143 3383.3143
1670 3.1350052e-07 -2213.3364 -2213.3364 -3383.8397 3383.8397
1680 1.0763366e-06 -2213.3369 -2213.3369 -3383.6793 3383.6793
1690 3.4333633e-08 -2213.3372 -2213.3372 -3383.4535 3383.4535
1700 2.6460074e-08 -2213.3373 -2213.3373 -3383.3317 3383.3317
1710 1.1436703e-07 -2213.3374 -2213.3374 -3383.3522 3383.3522
1716 9.6055846e-09 -2213.3374 -2213.3374 -3383.3875 3383.3875
Loop time of 0.284523 on 1 procs for 166 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.23675492 -2213.3373777 -2213.33737924
Force two-norm initial, final = 0.469509 0.00806101
Force max component initial, final = 0.0569166 0.00101257
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 166 166
Pair time (%) = 0.24299 (85.4026)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00206327 (0.72517)
Outpt time (%) = 0.00177932 (0.625369)
Other time (%) = 0.0376904 (13.2469)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1716 0 -2213.3374 -2213.3374 -3383.3875 3383.3875
1717 4.5509861e-16 -2213.3374 -2213.3374 -3383.3875 3383.3875
Loop time of 0.00360107 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737924 -2213.33737924 -2213.33737924
Force two-norm initial, final = 0.00806101 0.00806101
Force max component initial, final = 0.00101257 0.00101257
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.24606 (6832.96)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00208855 (57.9979)
Outpt time (%) = 0.00177932 (49.4108)
Other time (%) = -0.246327 (-6840.37)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1950 0 -2210.3201 -2210.3201 -2984.6338 2984.6338
1960 1.5298966e-10 -2210.3201 -2210.3201 -2984.6341 2984.6341
1970 1.6774528e-09 -2210.3201 -2210.3201 -2984.637 2984.637
1980 8.191603e-09 -2210.3201 -2210.3201 -2984.6497 2984.6497
1990 4.4043301e-08 -2210.3201 -2210.3201 -2984.7196 2984.7196
2000 1.7366997e-07 -2210.3202 -2210.3202 -2984.9736 2984.9736
2010 8.297322e-07 -2210.3206 -2210.3206 -2986.245 2986.245
2020 3.1280964e-06 -2210.3218 -2210.3218 -2990.4143 2990.4143
2030 1.0321816e-05 -2210.3256 -2210.3256 -3001.3548 3001.3548
2040 2.357197e-05 -2210.3351 -2210.3351 -2984.4566 2984.4566
2050 6.5744998e-08 -2210.352 -2210.352 -2977.6133 2977.6133
2060 5.679337e-06 -2210.3553 -2210.3553 -2968.6595 2968.6595
2070 1.7533511e-06 -2210.3578 -2210.3578 -2960.0546 2960.0546
2080 6.3990688e-06 -2210.3618 -2210.3618 -2953.2118 2953.2118
2090 1.2071724e-06 -2210.3625 -2210.3625 -2952.0833 2952.0833
2100 5.3510699e-09 -2210.3645 -2210.3645 -2942.6078 2942.6078
2110 3.1027511e-08 -2210.3646 -2210.3646 -2941.4323 2941.4323
2120 3.8245441e-07 -2210.3648 -2210.3648 -2940.2031 2940.2031
2130 1.6048234e-06 -2210.3657 -2210.3657 -2932.4563 2932.4563
2140 8.3390839e-08 -2210.3662 -2210.3662 -2927.144 2927.144
2150 1.1404808e-09 -2210.3665 -2210.3665 -2921.2368 2921.2368
Loop time of 0.350683 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2210.32008704 -2210.36646754 -2210.36646754
Force two-norm initial, final = 0.420868 0.0176185
Force max component initial, final = 0.164469 0.00364235
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.307654 (87.7298)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00248384 (0.708287)
Outpt time (%) = 0.00223613 (0.637649)
Other time (%) = 0.0383096 (10.9243)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14222 ave 14222 max 14222 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14222
Ave neighs/atom = 27.8317
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2150 0 -2210.3665 -2210.3665 -2921.2368 2921.2368
2160 2.6810821e-13 -2210.3665 -2210.3665 -2921.2368 2921.2368
2170 2.9399041e-12 -2210.3665 -2210.3665 -2921.2367 2921.2367
2180 1.4362194e-11 -2210.3665 -2210.3665 -2921.2367 2921.2367
2190 7.7377017e-11 -2210.3665 -2210.3665 -2921.2363 2921.2363
2200 3.0758218e-10 -2210.3665 -2210.3665 -2921.2347 2921.2347
2210 1.5285848e-09 -2210.3665 -2210.3665 -2921.2267 2921.2267
2220 6.9065411e-09 -2210.3665 -2210.3665 -2921.1925 2921.1925
2230 5.2984383e-08 -2210.3665 -2210.3665 -2920.8599 2920.8599
2240 9.1976986e-08 -2210.3665 -2210.3665 -2919.6703 2919.6703
2250 1.8852591e-07 -2210.3667 -2210.3667 -2915.7062 2915.7062
2260 8.4849735e-10 -2210.3667 -2210.3667 -2914.7636 2914.7636
2263 2.8403341e-09 -2210.3667 -2210.3667 -2914.7108 2914.7108
Loop time of 0.203006 on 1 procs for 113 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2210.36646754 -2210.36667402 -2210.36667448
Force two-norm initial, final = 0.0176185 0.00939525
Force max component initial, final = 0.00364235 0.00201016
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 113 113
Pair time (%) = 0.483154 (238)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00390649 (1.92432)
Outpt time (%) = 0.0034492 (1.69906)
Other time (%) = -0.287503 (-141.623)
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: 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 = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2350 0 -2213.3234 -2213.3234 -3384.2623 3384.2623
2360 2.4136667e-10 -2213.3234 -2213.3234 -3384.2623 3384.2623
2370 2.6463453e-09 -2213.3234 -2213.3234 -3384.2624 3384.2624
2380 1.2919181e-08 -2213.3235 -2213.3235 -3384.2627 3384.2627
2390 6.9375323e-08 -2213.3235 -2213.3235 -3384.2643 3384.2643
2400 2.7177454e-07 -2213.3236 -2213.3236 -3384.2698 3384.2698
2410 1.2674865e-06 -2213.3242 -2213.3242 -3384.2943 3384.2943
2420 4.2353126e-06 -2213.326 -2213.326 -3384.3357 3384.3357
2430 1.0918156e-05 -2213.3304 -2213.3304 -3383.9338 3383.9338
2440 1.1142884e-05 -2213.3347 -2213.3347 -3383.3492 3383.3492
2450 5.3493768e-06 -2213.3357 -2213.3357 -3383.4646 3383.4646
2460 3.8701101e-06 -2213.3367 -2213.3367 -3384.1529 3384.1529
2470 6.3677821e-07 -2213.3371 -2213.3371 -3383.2689 3383.2689
2480 5.6946741e-07 -2213.3373 -2213.3373 -3383.4752 3383.4752
2490 1.3585e-07 -2213.3373 -2213.3373 -3383.3484 3383.3484
2500 1.4404819e-08 -2213.3373 -2213.3373 -3383.3376 3383.3376
2510 5.0415102e-08 -2213.3374 -2213.3374 -3383.3787 3383.3787
2520 8.3323661e-08 -2213.3374 -2213.3374 -3383.3002 3383.3002
2527 1.1571819e-08 -2213.3374 -2213.3374 -3383.4143 3383.4143
Loop time of 0.316774 on 1 procs for 177 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.32344576 -2213.33738416 -2213.33738484
Force two-norm initial, final = 0.528633 0.00481446
Force max component initial, final = 0.0645648 0.000839477
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 177 177
Pair time (%) = 0.258776 (81.6911)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00222349 (0.701918)
Outpt time (%) = 0.00185108 (0.584354)
Other time (%) = 0.0539231 (17.0226)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2527 0 -2213.3374 -2213.3374 -3383.4143 3383.4143
2530 1.461046e-15 -2213.3374 -2213.3374 -3383.4143 3383.4143
2540 4.3853445e-14 -2213.3374 -2213.3374 -3383.4143 3383.4143
2550 3.7656964e-13 -2213.3374 -2213.3374 -3383.4143 3383.4143
2560 1.7392824e-12 -2213.3374 -2213.3374 -3383.4143 3383.4143
2570 9.0265585e-12 -2213.3374 -2213.3374 -3383.4143 3383.4143
2580 3.5138669e-11 -2213.3374 -2213.3374 -3383.4142 3383.4142
2584 6.5583557e-11 -2213.3374 -2213.3374 -3383.414 3383.414
Loop time of 0.104837 on 1 procs for 57 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738484 -2213.33738487 -2213.33738488
Force two-norm initial, final = 0.00481446 0.00469678
Force max component initial, final = 0.000839477 0.000834097
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 57 57
Pair time (%) = 0.343434 (327.588)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00294375 (2.80793)
Outpt time (%) = 0.00247502 (2.36083)
Other time (%) = -0.244016 (-232.757)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2800 0 -2210.2791 -2210.2791 -2897.8685 2897.8685
2810 5.8798631e-10 -2210.2791 -2210.2791 -2897.8684 2897.8684
2820 6.4472507e-09 -2210.2791 -2210.2791 -2897.8673 2897.8673
2830 3.1492006e-08 -2210.2792 -2210.2792 -2897.8628 2897.8628
2840 1.6951859e-07 -2210.2792 -2210.2792 -2897.8377 2897.8377
2850 6.7193658e-07 -2210.2795 -2210.2795 -2897.7461 2897.7461
2860 3.2821352e-06 -2210.2811 -2210.2811 -2897.2741 2897.2741
2870 1.3585261e-05 -2210.2862 -2210.2862 -2895.5205 2895.5205
2880 4.5479354e-05 -2210.3028 -2210.3028 -2886.963 2886.963
2890 4.8228068e-05 -2210.3217 -2210.3217 -2880.2603 2880.2603
2900 4.8688085e-05 -2210.3519 -2210.3519 -2890.1748 2890.1748
2910 2.1476454e-07 -2210.3545 -2210.3545 -2888.9476 2888.9476
2920 3.3235415e-06 -2210.3564 -2210.3564 -2888.4434 2888.4434
2930 8.7216515e-06 -2210.3617 -2210.3617 -2892.8658 2892.8658
2940 1.1224881e-08 -2210.3641 -2210.3641 -2895.4084 2895.4084
2950 5.4237764e-07 -2210.3644 -2210.3644 -2895.3897 2895.3897
2960 1.1053916e-07 -2210.3648 -2210.3648 -2895.9001 2895.9001
2970 4.2797501e-08 -2210.3649 -2210.3649 -2896.0886 2896.0886
2980 4.952366e-07 -2210.3652 -2210.3652 -2896.735 2896.735
2990 1.4667392e-06 -2210.366 -2210.366 -2898.7478 2898.7478
3000 2.0477085e-10 -2210.3666 -2210.3666 -2901.5784 2901.5784
Loop time of 0.369479 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2210.27913224 -2210.36659674 -2210.36659674
Force two-norm initial, final = 0.825083 0.0135736
Force max component initial, final = 0.110945 0.00166236
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.309401 (83.7398)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00248027 (0.671288)
Outpt time (%) = 0.00225902 (0.611406)
Other time (%) = 0.0553386 (14.9775)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
3000 0 -2210.3666 -2210.3666 -2901.5784 2901.5784
3010 1.5913469e-13 -2210.3666 -2210.3666 -2901.5784 2901.5784
3020 1.7449697e-12 -2210.3666 -2210.3666 -2901.5784 2901.5784
3030 8.5246065e-12 -2210.3666 -2210.3666 -2901.5784 2901.5784
3040 4.5926457e-11 -2210.3666 -2210.3666 -2901.5787 2901.5787
3050 1.8254823e-10 -2210.3666 -2210.3666 -2901.5795 2901.5795
3060 9.0686205e-10 -2210.3666 -2210.3666 -2901.584 2901.584
3070 4.0615759e-09 -2210.3666 -2210.3666 -2901.6008 2901.6008
3080 2.6210723e-08 -2210.3666 -2210.3666 -2901.7047 2901.7047
3090 5.7025661e-08 -2210.3666 -2210.3666 -2902.0006 2902.0006
3100 1.3012628e-07 -2210.3667 -2210.3667 -2903.1849 2903.1849
3105 4.2214238e-09 -2210.3667 -2210.3667 -2903.2252 2903.2252
Loop time of 0.197095 on 1 procs for 105 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2210.36659674 -2210.3667094 -2210.36671018
Force two-norm initial, final = 0.0135736 0.00748907
Force max component initial, final = 0.00166236 0.000944124
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 105 105
Pair time (%) = 0.472802 (239.885)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0037992 (1.9276)
Outpt time (%) = 0.0033493 (1.69934)
Other time (%) = -0.282856 (-143.512)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1650 0 -2213.2899 -2213.2899 -3385.937 3385.937
1660 1.6514742e-10 -2213.2899 -2213.2899 -3385.937 3385.937
1670 1.8107911e-09 -2213.2899 -2213.2899 -3385.9369 3385.9369
1680 8.8429266e-09 -2213.2899 -2213.2899 -3385.9363 3385.9363
1690 4.7562721e-08 -2213.2899 -2213.2899 -3385.933 3385.933
1700 1.875695e-07 -2213.29 -2213.29 -3385.9211 3385.9211
1710 9.0194482e-07 -2213.2904 -2213.2904 -3385.8613 3385.8613
1720 3.4130694e-06 -2213.2919 -2213.2919 -3385.6613 3385.6613
1730 1.5458203e-05 -2213.2983 -2213.2983 -3384.9513 3384.9513
1740 3.2718002e-05 -2213.3117 -2213.3117 -3385.2967 3385.2967
1750 4.2259541e-05 -2213.3305 -2213.3305 -3384.3635 3384.3635
1760 8.0694276e-07 -2213.3354 -2213.3354 -3383.3067 3383.3067
1770 3.5713925e-07 -2213.3359 -2213.3359 -3383.6245 3383.6245
1780 1.3395549e-06 -2213.3366 -2213.3366 -3383.6602 3383.6602
1790 4.2564211e-08 -2213.3372 -2213.3372 -3383.3519 3383.3519
1800 1.8883478e-08 -2213.3373 -2213.3373 -3383.5519 3383.5519
1810 1.1196663e-07 -2213.3373 -2213.3373 -3383.4368 3383.4368
1820 1.0030553e-07 -2213.3374 -2213.3374 -3383.4809 3383.4809
1824 5.4149631e-09 -2213.3374 -2213.3374 -3383.4061 3383.4061
Loop time of 0.325834 on 1 procs for 174 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.2898737 -2213.33737885 -2213.33737963
Force two-norm initial, final = 0.437271 0.00494911
Force max component initial, final = 0.0416374 0.000430705
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 174 174
Pair time (%) = 0.255045 (78.2746)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0022192 (0.681083)
Outpt time (%) = 0.00192213 (0.589911)
Other time (%) = 0.0666475 (20.4544)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1824 0 -2213.3374 -2213.3374 -3383.4061 3383.4061
1825 1.7154617e-16 -2213.3374 -2213.3374 -3383.4061 3383.4061
Loop time of 0.00372791 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737963 -2213.33737963 -2213.33737963
Force two-norm initial, final = 0.00494911 0.00494911
Force max component initial, final = 0.000430705 0.000430705
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.258074 (6922.76)
Neigh time (%) = 0 (0)
Comm time (%) = 0.002244 (60.1944)
Outpt time (%) = 0.00192213 (51.5605)
Other time (%) = -0.258512 (-6934.51)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1750 0 -2213.3036 -2213.3036 -3387.8693 3387.8693
1760 2.0392855e-10 -2213.3036 -2213.3036 -3387.8693 3387.8693
1770 2.2358989e-09 -2213.3036 -2213.3036 -3387.8691 3387.8691
1780 1.091602e-08 -2213.3036 -2213.3036 -3387.8687 3387.8687
1790 5.8635183e-08 -2213.3036 -2213.3036 -3387.8659 3387.8659
1800 2.299593e-07 -2213.3037 -2213.3037 -3387.8559 3387.8559
1810 1.0784023e-06 -2213.3043 -2213.3043 -3387.8034 3387.8034
1820 3.6877896e-06 -2213.3059 -2213.3059 -3387.5993 3387.5993
1830 1.1170775e-05 -2213.3105 -2213.3105 -3386.4665 3386.4665
1840 1.9177706e-05 -2213.3182 -2213.3182 -3385.7524 3385.7524
1850 3.171378e-05 -2213.3325 -2213.3325 -3383.624 3383.624
1860 3.3368732e-06 -2213.336 -2213.336 -3382.669 3382.669
1870 6.3720493e-07 -2213.3364 -2213.3364 -3383.2616 3383.2616
1880 9.9199401e-07 -2213.3369 -2213.3369 -3383.1426 3383.1426
1890 1.8056942e-07 -2213.3372 -2213.3372 -3383.1428 3383.1428
1900 3.2780456e-08 -2213.3373 -2213.3373 -3383.428 3383.428
1910 9.748656e-08 -2213.3373 -2213.3373 -3383.3712 3383.3712
1920 8.1989127e-09 -2213.3374 -2213.3374 -3383.3646 3383.3646
1929 2.6918762e-08 -2213.3374 -2213.3374 -3383.4028 3383.4028
Loop time of 0.339166 on 1 procs for 179 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.30360857 -2213.33736719 -2213.33737
Force two-norm initial, final = 0.485909 0.00530168
Force max component initial, final = 0.043725 0.000398973
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 179 179
Pair time (%) = 0.262015 (77.2527)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00222874 (0.657123)
Outpt time (%) = 0.00187325 (0.552312)
Other time (%) = 0.0730491 (21.5379)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1929 0 -2213.3374 -2213.3374 -3383.4028 3383.4028
1930 1.9685779e-16 -2213.3374 -2213.3374 -3383.4028 3383.4028
Loop time of 0.00399518 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737 -2213.33737 -2213.33737
Force two-norm initial, final = 0.00530168 0.00530168
Force max component initial, final = 0.000398973 0.000398973
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.26525 (6639.25)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00225258 (56.3824)
Outpt time (%) = 0.00187325 (46.8879)
Other time (%) = -0.265381 (-6642.52)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1850 0 -2213.2926 -2213.2926 -3388.1739 3388.1739
1860 1.0120689e-10 -2213.2926 -2213.2926 -3388.1739 3388.1739
1870 1.1096724e-09 -2213.2926 -2213.2926 -3388.1738 3388.1738
1880 5.4182789e-09 -2213.2926 -2213.2926 -3388.1735 3388.1735
1890 2.9122394e-08 -2213.2926 -2213.2926 -3388.1715 3388.1715
1900 1.1451388e-07 -2213.2926 -2213.2926 -3388.1641 3388.1641
1910 5.4354842e-07 -2213.2929 -2213.2929 -3388.1266 3388.1266
1920 1.9596564e-06 -2213.2937 -2213.2937 -3387.9927 3387.9927
1930 7.8690633e-06 -2213.2969 -2213.2969 -3387.3845 3387.3845
1940 1.9828788e-05 -2213.3051 -2213.3051 -3386.7502 3386.7502
1950 4.8227525e-05 -2213.3274 -2213.3274 -3384.6954 3384.6954
1960 6.6942333e-07 -2213.3369 -2213.3369 -3383.3845 3383.3845
1970 1.4009561e-07 -2213.337 -2213.337 -3383.4408 3383.4408
1980 2.4954537e-07 -2213.3371 -2213.3371 -3383.4566 3383.4566
1990 4.657633e-08 -2213.3372 -2213.3372 -3383.3451 3383.3451
2000 1.1817561e-08 -2213.3373 -2213.3373 -3383.4344 3383.4344
2010 6.9535889e-08 -2213.3373 -2213.3373 -3383.424 3383.424
2020 1.3402677e-07 -2213.3374 -2213.3374 -3383.4766 3383.4766
2024 1.2268312e-08 -2213.3374 -2213.3374 -3383.4058 3383.4058
Loop time of 0.333896 on 1 procs for 174 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.29255922 -2213.33737059 -2213.33737216
Force two-norm initial, final = 0.34231 0.00537878
Force max component initial, final = 0.0293883 0.000432119
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 174 174
Pair time (%) = 0.254807 (76.3132)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00220037 (0.658997)
Outpt time (%) = 0.00189161 (0.566528)
Other time (%) = 0.0749974 (22.4613)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2024 0 -2213.3374 -2213.3374 -3383.4058 3383.4058
2025 2.0262509e-16 -2213.3374 -2213.3374 -3383.4058 3383.4058
Loop time of 0.00379395 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737216 -2213.33737216 -2213.33737216
Force two-norm initial, final = 0.00537878 0.00537878
Force max component initial, final = 0.000432119 0.000432119
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.257843 (6796.16)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00222349 (58.6062)
Outpt time (%) = 0.00189161 (49.8586)
Other time (%) = -0.258164 (-6804.63)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1950 0 -2213.2225 -2213.2225 -3395.5414 3395.5414
1960 2.1724451e-10 -2213.2225 -2213.2225 -3395.5414 3395.5414
1970 2.3819892e-09 -2213.2225 -2213.2225 -3395.5413 3395.5413
1980 1.1631548e-08 -2213.2225 -2213.2225 -3395.541 3395.541
1990 6.2540698e-08 -2213.2225 -2213.2225 -3395.539 3395.539
2000 2.4628316e-07 -2213.2226 -2213.2226 -3395.5319 3395.5319
2010 1.1770353e-06 -2213.2232 -2213.2232 -3395.4944 3395.4944
2020 4.352982e-06 -2213.2251 -2213.2251 -3395.3518 3395.3518
2030 1.8934409e-05 -2213.233 -2213.233 -3394.5564 3394.5564
2040 5.3859797e-05 -2213.2553 -2213.2553 -3392.6851 3392.6851
2050 0.00013099824 -2213.3141 -2213.3141 -3386.3055 3386.3055
2060 3.5868294e-07 -2213.3366 -2213.3366 -3383.3877 3383.3877
2070 1.2007654e-07 -2213.3368 -2213.3368 -3383.3978 3383.3978
2080 3.9546845e-07 -2213.337 -2213.337 -3383.3502 3383.3502
2090 2.3427813e-08 -2213.3372 -2213.3372 -3383.4558 3383.4558
2100 1.0574463e-08 -2213.3372 -2213.3372 -3383.3832 3383.3832
2110 9.0522992e-08 -2213.3373 -2213.3373 -3383.3891 3383.3891
2120 1.4458449e-07 -2213.3374 -2213.3374 -3383.3316 3383.3316
2124 1.4141236e-08 -2213.3374 -2213.3374 -3383.3866 3383.3866
Loop time of 0.338007 on 1 procs for 174 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.2224704 -2213.33736964 -2213.33737137
Force two-norm initial, final = 0.501521 0.00561915
Force max component initial, final = 0.0467143 0.000483905
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 174 174
Pair time (%) = 0.255992 (75.7358)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0021925 (0.648654)
Outpt time (%) = 0.00192499 (0.569512)
Other time (%) = 0.0778973 (23.0461)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2124 0 -2213.3374 -2213.3374 -3383.3866 3383.3866
2125 2.211402e-16 -2213.3374 -2213.3374 -3383.3866 3383.3866
Loop time of 0.00385499 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737137 -2213.33737137 -2213.33737137
Force two-norm initial, final = 0.00561915 0.00561915
Force max component initial, final = 0.000483905 0.000483905
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.259043 (6719.68)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00221777 (57.5298)
Outpt time (%) = 0.00192499 (49.9351)
Other time (%) = -0.259331 (-6727.14)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2050 0 -2213.3054 -2213.3054 -3389.0464 3389.0464
2060 1.7035757e-10 -2213.3054 -2213.3054 -3389.0463 3389.0463
2070 1.867801e-09 -2213.3054 -2213.3054 -3389.046 3389.046
2080 9.1183661e-09 -2213.3054 -2213.3054 -3389.0443 3389.0443
2090 4.8964662e-08 -2213.3055 -2213.3055 -3389.0353 3389.0353
2100 1.9179495e-07 -2213.3055 -2213.3055 -3389.0025 3389.0025
2110 8.9432467e-07 -2213.306 -2213.306 -3388.8361 3388.8361
2120 2.9832592e-06 -2213.3073 -2213.3073 -3388.2645 3388.2645
2130 7.9101592e-06 -2213.3106 -2213.3106 -3386.0113 3386.0113
2140 1.405974e-05 -2213.316 -2213.316 -3385.9997 3385.9997
2150 3.1447587e-05 -2213.3305 -2213.3305 -3384.2969 3384.2969
2160 9.2626657e-07 -2213.3369 -2213.3369 -3382.9752 3382.9752
2170 7.9014496e-08 -2213.3373 -2213.3373 -3383.4377 3383.4377
2180 1.0390015e-07 -2213.3373 -2213.3373 -3383.4703 3383.4703
2190 1.8468897e-08 -2213.3373 -2213.3373 -3383.5298 3383.5298
2200 6.6229392e-09 -2213.3374 -2213.3374 -3383.3845 3383.3845
2210 1.5304291e-08 -2213.3374 -2213.3374 -3383.3909 3383.3909
2216 4.2859741e-09 -2213.3374 -2213.3374 -3383.3991 3383.3991
Loop time of 0.327132 on 1 procs for 166 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.30543094 -2213.3373842 -2213.33738492
Force two-norm initial, final = 0.444116 0.00596568
Force max component initial, final = 0.0413268 0.000511123
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 166 166
Pair time (%) = 0.243234 (74.3535)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00213313 (0.65207)
Outpt time (%) = 0.00177383 (0.542238)
Other time (%) = 0.0799909 (24.4522)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2216 0 -2213.3374 -2213.3374 -3383.3991 3383.3991
2217 2.4925603e-16 -2213.3374 -2213.3374 -3383.3991 3383.3991
Loop time of 0.00387692 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738492 -2213.33738492 -2213.33738492
Force two-norm initial, final = 0.00596568 0.00596568
Force max component initial, final = 0.000511123 0.000511123
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.246287 (6352.65)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00215697 (55.6362)
Outpt time (%) = 0.00177383 (45.7536)
Other time (%) = -0.246341 (-6354.04)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1850 0 -2213.2857 -2213.2857 -3388.6146 3388.6146
1860 9.759104e-11 -2213.2857 -2213.2857 -3388.6146 3388.6146
1870 1.0700432e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147
1880 5.2252036e-09 -2213.2857 -2213.2857 -3388.6147 3388.6147
1890 2.8095858e-08 -2213.2857 -2213.2857 -3388.6151 3388.6151
1900 1.1066536e-07 -2213.2858 -2213.2858 -3388.6165 3388.6165
1910 5.2926042e-07 -2213.286 -2213.286 -3388.6225 3388.6225
1920 1.9688234e-06 -2213.2869 -2213.2869 -3388.6296 3388.6296
1930 8.9708788e-06 -2213.2904 -2213.2904 -3388.4321 3388.4321
1940 2.5679603e-05 -2213.3006 -2213.3006 -3387.164 3387.164
1950 5.398913e-05 -2213.3268 -2213.3268 -3384.478 3384.478
1960 9.333835e-07 -2213.3366 -2213.3366 -3383.6052 3383.6052
1970 1.9692679e-07 -2213.3368 -2213.3368 -3383.5047 3383.5047
1980 4.6996224e-07 -2213.337 -2213.337 -3383.446 3383.446
1990 1.7097307e-08 -2213.3372 -2213.3372 -3383.4242 3383.4242
2000 1.1357801e-07 -2213.3373 -2213.3373 -3383.4483 3383.4483
2010 2.8598062e-08 -2213.3373 -2213.3373 -3383.3935 3383.3935
2020 8.6657802e-08 -2213.3373 -2213.3373 -3383.3997 3383.3997
Loop time of 0.339561 on 1 procs for 170 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.28569783 -2213.33732567 -2213.33733387
Force two-norm initial, final = 0.33614 0.00828103
Force max component initial, final = 0.0352185 0.000575638
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 170 170
Pair time (%) = 0.249333 (73.4281)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00211716 (0.623498)
Outpt time (%) = 0.00175929 (0.518107)
Other time (%) = 0.0863514 (25.4303)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2020 0 -2213.3373 -2213.3373 -3383.3997 3383.3997
2021 4.80281e-16 -2213.3373 -2213.3373 -3383.3997 3383.3997
Loop time of 0.00399494 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33733387 -2213.33733387 -2213.33733387
Force two-norm initial, final = 0.00828103 0.00828103
Force max component initial, final = 0.000575638 0.000575638
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.2524 (6317.99)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00214124 (53.5987)
Outpt time (%) = 0.00175929 (44.038)
Other time (%) = -0.252306 (-6315.63)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2050 0 -2213.2819 -2213.2819 -3379.494 3379.494
2060 4.1041294e-10 -2213.2819 -2213.2819 -3379.4942 3379.4942
2070 4.4998678e-09 -2213.2819 -2213.2819 -3379.4953 3379.4953
2080 2.197028e-08 -2213.2819 -2213.2819 -3379.5002 3379.5002
2090 1.1804492e-07 -2213.282 -2213.282 -3379.5272 3379.5272
2100 4.634777e-07 -2213.2822 -2213.2822 -3379.6254 3379.6254
2110 2.1842279e-06 -2213.2833 -2213.2833 -3380.1168 3380.1168
2120 7.5990359e-06 -2213.2866 -2213.2866 -3381.7368 3381.7368
2130 2.2687897e-05 -2213.2958 -2213.2958 -3387.4723 3387.4723
2140 2.4331339e-05 -2213.3047 -2213.3047 -3388.3212 3388.3212
2150 4.5521183e-05 -2213.3265 -2213.3265 -3387.284 3387.284
2160 1.7480414e-06 -2213.3361 -2213.3361 -3381.9907 3381.9907
2170 2.1179382e-07 -2213.337 -2213.337 -3383.6583 3383.6583
2180 1.1293923e-08 -2213.3371 -2213.3371 -3383.2411 3383.2411
2190 1.2268729e-07 -2213.3372 -2213.3372 -3383.497 3383.497
2200 2.5870696e-07 -2213.3373 -2213.3373 -3383.3039 3383.3039
2210 1.5433334e-08 -2213.3373 -2213.3373 -3383.3466 3383.3466
2220 6.8343454e-09 -2213.3373 -2213.3373 -3383.3999 3383.3999
2227 2.7344684e-08 -2213.3373 -2213.3373 -3383.3964 3383.3964
Loop time of 0.35777 on 1 procs for 177 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.28193621 -2213.33734644 -2213.3373494
Force two-norm initial, final = 0.689328 0.00700012
Force max component initial, final = 0.0833432 0.000442433
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 177 177
Pair time (%) = 0.259173 (72.4413)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00223017 (0.623352)
Outpt time (%) = 0.00190043 (0.531189)
Other time (%) = 0.0944662 (26.4042)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2227 0 -2213.3373 -2213.3373 -3383.3964 3383.3964
2228 3.4319161e-16 -2213.3373 -2213.3373 -3383.3964 3383.3964
Loop time of 0.00394106 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3373494 -2213.3373494 -2213.3373494
Force two-norm initial, final = 0.00700012 0.00700012
Force max component initial, final = 0.000442433 0.000442433
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.262233 (6653.88)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00225496 (57.2172)
Outpt time (%) = 0.00190043 (48.2214)
Other time (%) = -0.262448 (-6659.32)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2250 0 -2213.2572 -2213.2572 -3375.5826 3375.5826
2260 4.8449217e-10 -2213.2572 -2213.2572 -3375.5828 3375.5828
2270 5.3122686e-09 -2213.2572 -2213.2572 -3375.5844 3375.5844
2280 2.5941132e-08 -2213.2572 -2213.2572 -3375.5916 3375.5916
2290 1.3949918e-07 -2213.2572 -2213.2572 -3375.631 3375.631
2300 5.496241e-07 -2213.2575 -2213.2575 -3375.7742 3375.7742
2310 2.6322907e-06 -2213.2588 -2213.2588 -3376.4904 3376.4904
2320 9.7636186e-06 -2213.263 -2213.263 -3378.843 3378.843
2330 3.9612435e-05 -2213.2795 -2213.2795 -3386.9494 3386.9494
2340 4.844093e-05 -2213.2982 -2213.2982 -3386.5143 3386.5143
2350 6.3444828e-05 -2213.3261 -2213.3261 -3382.6591 3382.6591
2360 1.4017166e-06 -2213.3362 -2213.3362 -3385.3554 3385.3554
2370 3.7843556e-07 -2213.3367 -2213.3367 -3382.4013 3382.4013
2380 5.725823e-07 -2213.3371 -2213.3371 -3383.1216 3383.1216
2390 5.2771817e-08 -2213.3372 -2213.3372 -3384.3511 3384.3511
2400 1.4337797e-07 -2213.3373 -2213.3373 -3384.3743 3384.3743
2410 4.1351672e-08 -2213.3373 -2213.3373 -3382.5717 3382.5717
2420 8.5422702e-08 -2213.3373 -2213.3373 -3383.6531 3383.6531
Loop time of 0.348172 on 1 procs for 170 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.25716336 -2213.33732655 -2213.33733571
Force two-norm initial, final = 0.748959 0.00987454
Force max component initial, final = 0.0606848 0.00111504
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 170 170
Pair time (%) = 0.248876 (71.4807)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00212979 (0.611707)
Outpt time (%) = 0.00178504 (0.512689)
Other time (%) = 0.0953813 (27.3949)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2420 0 -2213.3373 -2213.3373 -3383.6531 3383.6531
2421 6.8290513e-16 -2213.3373 -2213.3373 -3383.6531 3383.6531
Loop time of 0.00412393 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33733571 -2213.33733571 -2213.33733571
Force two-norm initial, final = 0.00987454 0.00987454
Force max component initial, final = 0.00111504 0.00111504
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.251919 (6108.71)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00215602 (52.2807)
Outpt time (%) = 0.00178504 (43.285)
Other time (%) = -0.251736 (-6104.28)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2450 0 -2213.3278 -2213.3278 -3384.4225 3384.4225
2460 4.2863897e-11 -2213.3278 -2213.3278 -3384.4225 3384.4225
2470 4.6998571e-10 -2213.3278 -2213.3278 -3384.4224 3384.4224
2480 2.2950669e-09 -2213.3278 -2213.3278 -3384.4224 3384.4224
2490 1.2341748e-08 -2213.3278 -2213.3278 -3384.4224 3384.4224
2500 4.8632291e-08 -2213.3278 -2213.3278 -3384.4221 3384.4221
2510 2.329476e-07 -2213.328 -2213.328 -3384.4204 3384.4204
2520 8.6881864e-07 -2213.3283 -2213.3283 -3384.4132 3384.4132
2530 3.6881124e-06 -2213.3298 -2213.3298 -3384.3595 3384.3595
2540 5.7627872e-06 -2213.3321 -2213.3321 -3384.2982 3384.2982
2550 7.403341e-06 -2213.3357 -2213.3357 -3383.1036 3383.1036
2560 2.2965045e-07 -2213.337 -2213.337 -3383.564 3383.564
2570 7.7478716e-08 -2213.3372 -2213.3372 -3383.3603 3383.3603
2580 6.7369487e-09 -2213.3372 -2213.3372 -3383.3773 3383.3773
2590 8.4148346e-08 -2213.3373 -2213.3373 -3383.3081 3383.3081
2600 1.3490159e-07 -2213.3374 -2213.3374 -3383.3498 3383.3498
2610 6.5002916e-09 -2213.3374 -2213.3374 -3383.3844 3383.3844
2620 2.14697e-09 -2213.3374 -2213.3374 -3383.3776 3383.3776
2627 5.9437554e-09 -2213.3374 -2213.3374 -3383.3863 3383.3863
Loop time of 0.366961 on 1 procs for 177 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.327815 -2213.33738222 -2213.33738274
Force two-norm initial, final = 0.222772 0.00285014
Force max component initial, final = 0.0222752 0.000188521
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 177 177
Pair time (%) = 0.258542 (70.4548)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00222063 (0.605141)
Outpt time (%) = 0.00193095 (0.526201)
Other time (%) = 0.104268 (28.4139)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2627 0 -2213.3374 -2213.3374 -3383.3863 3383.3863
2628 5.689301e-17 -2213.3374 -2213.3374 -3383.3863 3383.3863
Loop time of 0.004004 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738274 -2213.33738274 -2213.33738274
Force two-norm initial, final = 0.00285014 0.00285014
Force max component initial, final = 0.000188521 0.000188521
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.26159 (6533.21)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00224638 (56.1034)
Outpt time (%) = 0.00193095 (48.2256)
Other time (%) = -0.261763 (-6537.54)
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: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1950 0 -2213.3077 -2213.3077 -3386.2577 3386.2577
1960 9.6005254e-11 -2213.3077 -2213.3077 -3386.2577 3386.2577
1970 1.0526574e-09 -2213.3077 -2213.3077 -3386.2576 3386.2576
1980 5.1403568e-09 -2213.3077 -2213.3077 -3386.2573 3386.2573
1990 2.7640834e-08 -2213.3078 -2213.3078 -3386.2557 3386.2557
2000 1.088961e-07 -2213.3078 -2213.3078 -3386.2498 3386.2498
2010 5.2120027e-07 -2213.3081 -2213.3081 -3386.2199 3386.2199
2020 1.9445433e-06 -2213.3089 -2213.3089 -3386.112 3386.112
2030 8.7364973e-06 -2213.3123 -2213.3123 -3385.5994 3385.5994
2040 1.885014e-05 -2213.3201 -2213.3201 -3385.1573 3385.1573
2050 2.3891935e-05 -2213.3315 -2213.3315 -3383.613 3383.613
2060 7.8691887e-07 -2213.3368 -2213.3368 -3383.3122 3383.3122
2070 1.373561e-07 -2213.3371 -2213.3371 -3383.5316 3383.5316
2080 4.4003097e-07 -2213.3373 -2213.3373 -3383.4249 3383.4249
2090 1.6069711e-08 -2213.3374 -2213.3374 -3383.3855 3383.3855
2100 2.863136e-08 -2213.3374 -2213.3374 -3383.375 3383.375
2110 4.945556e-09 -2213.3374 -2213.3374 -3383.4204 3383.4204
2120 1.8255411e-08 -2213.3374 -2213.3374 -3383.378 3383.378
2125 4.0832471e-09 -2213.3374 -2213.3374 -3383.3967 3383.3967
Loop time of 0.367431 on 1 procs for 175 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.30773728 -2213.33738167 -2213.33738232
Force two-norm initial, final = 0.333397 0.00513242
Force max component initial, final = 0.0311417 0.000345599
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 175 175
Pair time (%) = 0.256191 (69.7249)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00218678 (0.595152)
Outpt time (%) = 0.00195479 (0.532016)
Other time (%) = 0.107099 (29.1479)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2125 0 -2213.3374 -2213.3374 -3383.3967 3383.3967
2126 1.8448885e-16 -2213.3374 -2213.3374 -3383.3967 3383.3967
Loop time of 0.00403094 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738232 -2213.33738232 -2213.33738232
Force two-norm initial, final = 0.00513242 0.00513242
Force max component initial, final = 0.000345599 0.000345599
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.259217 (6430.69)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00221181 (54.8708)
Outpt time (%) = 0.00195479 (48.4947)
Other time (%) = -0.259353 (-6434.05)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2050 0 -2213.279 -2213.279 -3383.9095 3383.9095
2060 2.7846724e-10 -2213.279 -2213.279 -3383.9096 3383.9096
2070 3.0531193e-09 -2213.279 -2213.279 -3383.9106 3383.9106
2080 1.4905078e-08 -2213.279 -2213.279 -3383.9151 3383.9151
2090 8.0041566e-08 -2213.279 -2213.279 -3383.9398 3383.9398
2100 3.1359035e-07 -2213.2792 -2213.2792 -3384.0291 3384.0291
2110 1.4634578e-06 -2213.2799 -2213.2799 -3384.4729 3384.4729
2120 4.9142257e-06 -2213.282 -2213.282 -3385.8876 3385.8876
2130 1.4128597e-05 -2213.2877 -2213.2877 -3390.0451 3390.0451
2140 2.9224413e-05 -2213.2995 -2213.2995 -3387.4629 3387.4629
2150 5.6498393e-05 -2213.3266 -2213.3266 -3384.1584 3384.1584
2160 4.0749621e-06 -2213.336 -2213.336 -3385.0199 3385.0199
2170 8.2333707e-07 -2213.3364 -2213.3364 -3382.892 3382.892
2180 1.0497411e-06 -2213.3368 -2213.3368 -3383.4746 3383.4746
2190 2.7608407e-07 -2213.3371 -2213.3371 -3384.5949 3384.5949
2200 6.1062305e-08 -2213.3372 -2213.3372 -3383.104 3383.104
2210 1.5256637e-07 -2213.3373 -2213.3373 -3383.2975 3383.2975
2220 2.6704776e-08 -2213.3373 -2213.3373 -3383.6073 3383.6073
2230 6.8526531e-08 -2213.3373 -2213.3373 -3383.5852 3383.5852
2236 2.1545614e-08 -2213.3373 -2213.3373 -3383.3888 3383.3888
Loop time of 0.395529 on 1 procs for 186 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.2789707 -2213.33734712 -2213.33734808
Force two-norm initial, final = 0.56781 0.00735174
Force max component initial, final = 0.0624999 0.000470745
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 186 186
Pair time (%) = 0.273472 (69.1408)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00234795 (0.593622)
Outpt time (%) = 0.00210333 (0.531776)
Other time (%) = 0.117606 (29.7338)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2236 0 -2213.3373 -2213.3373 -3383.3888 3383.3888
2237 3.7853526e-16 -2213.3373 -2213.3373 -3383.3888 3383.3888
Loop time of 0.00406218 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33734808 -2213.33734808 -2213.33734808
Force two-norm initial, final = 0.00735174 0.00735174
Force max component initial, final = 0.000470745 0.000470745
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.276526 (6807.33)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00237274 (58.4106)
Outpt time (%) = 0.00210333 (51.7784)
Other time (%) = -0.27694 (-6817.52)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2150 0 -2213.2611 -2213.2611 -3398.2674 3398.2674
2160 4.7985916e-10 -2213.2611 -2213.2611 -3398.2673 3398.2673
2170 5.2611464e-09 -2213.2611 -2213.2611 -3398.266 3398.266
2180 2.5683617e-08 -2213.2611 -2213.2611 -3398.2604 3398.2604
2190 1.3789869e-07 -2213.2612 -2213.2612 -3398.2297 3398.2297
2200 5.3988794e-07 -2213.2614 -2213.2614 -3398.1179 3398.1179
2210 2.5107266e-06 -2213.2626 -2213.2626 -3397.5511 3397.5511
2220 8.2992314e-06 -2213.2662 -2213.2662 -3395.6017 3395.6017
2230 2.0633248e-05 -2213.2745 -2213.2745 -3388.0163 3388.0163
2240 3.3601886e-05 -2213.2879 -2213.2879 -3389.4631 3389.4631
2250 7.0060091e-05 -2213.3216 -2213.3216 -3384.6395 3384.6395
2260 7.9442471e-06 -2213.3343 -2213.3343 -3374.7414 3374.7414
2270 7.2349361e-07 -2213.3363 -2213.3363 -3383.5294 3383.5294
2280 1.1398037e-06 -2213.3367 -2213.3367 -3384.2951 3384.2951
2290 3.2511041e-07 -2213.3372 -2213.3372 -3382.3635 3382.3635
2300 4.6408908e-08 -2213.3372 -2213.3372 -3383.6608 3383.6608
2310 1.4104968e-07 -2213.3373 -2213.3373 -3383.9878 3383.9878
2320 2.4891624e-08 -2213.3373 -2213.3373 -3383.1277 3383.1277
2330 6.2609454e-09 -2213.3373 -2213.3373 -3383.5759 3383.5759
2333 9.4099917e-09 -2213.3373 -2213.3373 -3383.403 3383.403
Loop time of 0.393947 on 1 procs for 183 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.26108707 -2213.33733837 -2213.33733897
Force two-norm initial, final = 0.745372 0.00781094
Force max component initial, final = 0.0730043 0.000540572
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 183 183
Pair time (%) = 0.269276 (68.3534)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00227928 (0.578576)
Outpt time (%) = 0.002105 (0.534335)
Other time (%) = 0.120287 (30.5337)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2333 0 -2213.3373 -2213.3373 -3383.403 3383.403
2334 4.2730004e-16 -2213.3373 -2213.3373 -3383.403 3383.403
Loop time of 0.00406694 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33733897 -2213.33733897 -2213.33733897
Force two-norm initial, final = 0.00781094 0.00781094
Force max component initial, final = 0.000540572 0.000540572
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.272333 (6696.26)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00230622 (56.7065)
Outpt time (%) = 0.002105 (51.7587)
Other time (%) = -0.272677 (-6704.73)
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: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2250 0 -2213.3202 -2213.3202 -3392.9844 3392.9844
2260 7.5019653e-11 -2213.3202 -2213.3202 -3392.9843 3392.9843
2270 8.2255249e-10 -2213.3202 -2213.3202 -3392.983 3392.983
2280 4.0165421e-09 -2213.3202 -2213.3202 -3392.9772 3392.9772
2290 2.1593415e-08 -2213.3202 -2213.3202 -3392.9454 3392.9454
2300 8.5000284e-08 -2213.3202 -2213.3202 -3392.83 3392.83
2310 4.052674e-07 -2213.3204 -2213.3204 -3392.251 3392.251
2320 1.489638e-06 -2213.321 -2213.321 -3390.3312 3390.3312
2330 6.3507651e-06 -2213.3235 -2213.3235 -3383.617 3383.617
2340 1.191892e-05 -2213.3285 -2213.3285 -3385.1363 3385.1363
2350 1.4402284e-05 -2213.3355 -2213.3355 -3383.4328 3383.4328
2360 6.6855013e-07 -2213.3363 -2213.3363 -3378.8113 3378.8113
2370 2.2765416e-07 -2213.3366 -2213.3366 -3383.4181 3383.4181
2380 8.7597804e-07 -2213.337 -2213.337 -3384.07 3384.07
2390 3.9800502e-08 -2213.3373 -2213.3373 -3382.7384 3382.7384
2400 9.5799426e-09 -2213.3374 -2213.3374 -3383.5819 3383.5819
2410 4.1403479e-08 -2213.3374 -2213.3374 -3383.7938 3383.7938
2420 3.5463739e-09 -2213.3374 -2213.3374 -3383.1829 3383.1829
2421 4.3850646e-09 -2213.3374 -2213.3374 -3383.3282 3383.3282
Loop time of 0.374079 on 1 procs for 171 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.32015716 -2213.33738337 -2213.33738379
Force two-norm initial, final = 0.294715 0.00452904
Force max component initial, final = 0.0683943 0.00121876
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 171 171
Pair time (%) = 0.250798 (67.0441)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0021534 (0.575653)
Outpt time (%) = 0.00202703 (0.541873)
Other time (%) = 0.119101 (31.8383)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2421 0 -2213.3374 -2213.3374 -3383.3282 3383.3282
2422 1.4366066e-16 -2213.3374 -2213.3374 -3383.3282 3383.3282
Loop time of 0.00408506 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738379 -2213.33738379 -2213.33738379
Force two-norm initial, final = 0.00452904 0.00452904
Force max component initial, final = 0.00121876 0.00121876
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.253856 (6214.25)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00217819 (53.3209)
Outpt time (%) = 0.00202703 (49.6206)
Other time (%) = -0.253976 (-6217.19)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2350 0 -2213.2843 -2213.2843 -3394.0285 3394.0285
2360 2.2311233e-10 -2213.2843 -2213.2843 -3394.0284 3394.0284
2370 2.4462873e-09 -2213.2843 -2213.2843 -3394.0274 3394.0274
2380 1.1944573e-08 -2213.2843 -2213.2843 -3394.0231 3394.0231
2390 6.4197289e-08 -2213.2844 -2213.2844 -3393.9996 3393.9996
2400 2.5239247e-07 -2213.2845 -2213.2845 -3393.914 3393.914
2410 1.1967713e-06 -2213.2851 -2213.2851 -3393.4824 3393.4824
2420 4.2889227e-06 -2213.2869 -2213.2869 -3392.0216 3392.0216
2430 1.5964058e-05 -2213.2933 -2213.2933 -3386.3863 3386.3863
2440 2.8858876e-05 -2213.305 -2213.305 -3386.1329 3386.1329
2450 4.7229155e-05 -2213.327 -2213.327 -3382.3121 3382.3121
2460 1.2378792e-06 -2213.336 -2213.336 -3379.1759 3379.1759
2470 2.9889404e-07 -2213.3367 -2213.3367 -3383.3725 3383.3725
2480 8.5955479e-07 -2213.3371 -2213.3371 -3383.6767 3383.6767
2490 4.756932e-09 -2213.3373 -2213.3373 -3384.1802 3384.1802
2500 1.2052012e-08 -2213.3374 -2213.3374 -3383.2438 3383.2438
2510 3.1320517e-08 -2213.3374 -2213.3374 -3383.1235 3383.1235
2520 3.1015979e-10 -2213.3374 -2213.3374 -3383.4805 3383.4805
2526 2.1687083e-09 -2213.3374 -2213.3374 -3383.4174 3383.4174
Loop time of 0.388133 on 1 procs for 176 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.28432503 -2213.33737947 -2213.33737967
Force two-norm initial, final = 0.508249 0.00407659
Force max component initial, final = 0.0632065 0.000344708
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 176 176
Pair time (%) = 0.259094 (66.754)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00224042 (0.57723)
Outpt time (%) = 0.00203896 (0.525324)
Other time (%) = 0.124759 (32.1434)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2526 0 -2213.3374 -2213.3374 -3383.4174 3383.4174
2530 1.8622615e-15 -2213.3374 -2213.3374 -3383.4174 3383.4174
2540 4.0177889e-14 -2213.3374 -2213.3374 -3383.4174 3383.4174
2550 3.1426513e-13 -2213.3374 -2213.3374 -3383.4173 3383.4173
2560 1.472613e-12 -2213.3374 -2213.3374 -3383.4173 3383.4173
2570 7.3857946e-12 -2213.3374 -2213.3374 -3383.4172 3383.4172
2580 2.9626513e-11 -2213.3374 -2213.3374 -3383.4167 3383.4167
2590 1.3703204e-10 -2213.3374 -2213.3374 -3383.4146 3383.4146
Loop time of 0.145004 on 1 procs for 64 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737967 -2213.33737974 -2213.33737975
Force two-norm initial, final = 0.00407659 0.00403716
Force max component initial, final = 0.000344708 0.000336869
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 64 64
Pair time (%) = 0.353771 (243.973)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00305152 (2.10444)
Outpt time (%) = 0.00272965 (1.88247)
Other time (%) = -0.214548 (-147.96)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2100 0 -2210.7729 -2210.7729 -2967.8793 2967.8793
2110 4.1246452e-10 -2210.7729 -2210.7729 -2967.879 2967.879
2120 4.5225648e-09 -2210.7729 -2210.7729 -2967.8762 2967.8762
2130 2.2088126e-08 -2210.7729 -2210.7729 -2967.8643 2967.8643
2140 1.1883188e-07 -2210.773 -2210.773 -2967.7986 2967.7986
2150 4.6983302e-07 -2210.7732 -2210.7732 -2967.5592 2967.5592
2160 2.2700474e-06 -2210.7743 -2210.7743 -2966.3447 2966.3447
2170 8.9301043e-06 -2210.7777 -2210.7777 -2962.1294 2962.1294
2180 2.4920114e-05 -2210.7869 -2210.7869 -2947.0925 2947.0925
2190 1.262884e-07 -2210.7923 -2210.7923 -2947.6718 2947.6718
2200 3.6077583e-06 -2210.7941 -2210.7941 -2947.8637 2947.8637
2210 1.2392248e-05 -2210.7997 -2210.7997 -2944.7107 2944.7107
2220 6.0604778e-07 -2210.8059 -2210.8059 -2939.1749 2939.1749
2230 6.4295139e-06 -2210.8091 -2210.8091 -2936.6174 2936.6174
2240 7.4418792e-08 -2210.8164 -2210.8164 -2927.8213 2927.8213
2250 1.9477738e-07 -2210.8167 -2210.8167 -2927.3382 2927.3382
2260 1.2755961e-08 -2210.8173 -2210.8173 -2926.5328 2926.5328
2270 5.4045482e-07 -2210.8177 -2210.8177 -2926.0356 2926.0356
2280 2.9465387e-08 -2210.8186 -2210.8186 -2924.4239 2924.4239
2290 7.1059808e-08 -2210.8187 -2210.8187 -2924.2802 2924.2802
2300 3.6569334e-09 -2210.8189 -2210.8189 -2923.8212 2923.8212
Loop time of 0.448389 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2210.77293329 -2210.81885658 -2210.81885774
Force two-norm initial, final = 0.691048 0.0260478
Force max component initial, final = 0.105579 0.00180945
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.30457 (67.9254)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00254679 (0.567986)
Outpt time (%) = 0.00239038 (0.533105)
Other time (%) = 0.138882 (30.9735)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2300 0 -2210.8189 -2210.8189 -2923.8212 2923.8212
2310 5.8602129e-13 -2210.8189 -2210.8189 -2923.8212 2923.8212
2320 6.4258879e-12 -2210.8189 -2210.8189 -2923.8212 2923.8212
2330 3.1390419e-11 -2210.8189 -2210.8189 -2923.8211 2923.8211
2340 1.690798e-10 -2210.8189 -2210.8189 -2923.8209 2923.8209
2350 6.7127566e-10 -2210.8189 -2210.8189 -2923.8202 2923.8202
2360 3.3186453e-09 -2210.8189 -2210.8189 -2923.8163 2923.8163
2370 1.4301134e-08 -2210.8189 -2210.8189 -2923.802 2923.802
2380 8.1184048e-08 -2210.8189 -2210.8189 -2923.7212 2923.7212
2390 2.0875283e-07 -2210.819 -2210.819 -2923.4777 2923.4777
2400 5.8802412e-07 -2210.8193 -2210.8193 -2922.4958 2922.4958
2410 1.8769501e-10 -2210.8194 -2210.8194 -2921.9696 2921.9696
2415 2.4146444e-09 -2210.8194 -2210.8194 -2921.9615 2921.9615
Loop time of 0.26323 on 1 procs for 115 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2210.81885774 -2210.81938017 -2210.81938057
Force two-norm initial, final = 0.0260478 0.00887173
Force max component initial, final = 0.00180945 0.000613346
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 115 115
Pair time (%) = 0.481487 (182.915)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00400877 (1.52291)
Outpt time (%) = 0.00368524 (1.40001)
Other time (%) = -0.225951 (-85.8379)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2250 0 -2213.2957 -2213.2957 -3384.9846 3384.9846
2260 1.3985672e-10 -2213.2957 -2213.2957 -3384.9847 3384.9847
2270 1.5334499e-09 -2213.2957 -2213.2957 -3384.9849 3384.9849
2280 7.4876526e-09 -2213.2957 -2213.2957 -3384.9858 3384.9858
2290 4.0248894e-08 -2213.2957 -2213.2957 -3384.9911 3384.9911
2300 1.5833911e-07 -2213.2958 -2213.2958 -3385.0103 3385.0103
2310 7.5293719e-07 -2213.2962 -2213.2962 -3385.1048 3385.1048
2320 2.7365968e-06 -2213.2973 -2213.2973 -3385.3952 3385.3952
2330 1.1244908e-05 -2213.3018 -2213.3018 -3386.0244 3386.0244
2340 2.5840358e-05 -2213.3122 -2213.3122 -3384.1289 3384.1289
2350 4.1152976e-05 -2213.3323 -2213.3323 -3384.0168 3384.0168
2360 1.4553288e-06 -2213.3351 -2213.3351 -3384.719 3384.719
2370 5.4767715e-07 -2213.3354 -2213.3354 -3384.0382 3384.0382
2380 1.6854941e-06 -2213.3362 -2213.3362 -3384.0122 3384.0122
2390 1.5598342e-07 -2213.3369 -2213.3369 -3383.4317 3383.4317
2400 4.0305464e-08 -2213.3369 -2213.3369 -3383.4469 3383.4469
2410 3.4028295e-07 -2213.3371 -2213.3371 -3383.5493 3383.5493
2420 4.4445467e-07 -2213.3374 -2213.3374 -3383.1509 3383.1509
2430 3.9187365e-09 -2213.3374 -2213.3374 -3383.4685 3383.4685
2431 4.8187567e-09 -2213.3374 -2213.3374 -3383.4184 3383.4184
Loop time of 0.416287 on 1 procs for 181 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.29571451 -2213.3373868 -2213.3373872
Force two-norm initial, final = 0.402399 0.00318128
Force max component initial, final = 0.0392624 0.000297337
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 181 181
Pair time (%) = 0.26613 (63.9296)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00229621 (0.551593)
Outpt time (%) = 0.00211763 (0.508696)
Other time (%) = 0.145743 (35.0101)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2431 0 -2213.3374 -2213.3374 -3383.4184 3383.4184
2432 7.0880864e-17 -2213.3374 -2213.3374 -3383.4184 3383.4184
Loop time of 0.004354 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3373872 -2213.3373872 -2213.3373872
Force two-norm initial, final = 0.00318128 0.00318128
Force max component initial, final = 0.000297337 0.000297337
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.269188 (6182.55)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00232315 (53.3567)
Outpt time (%) = 0.00211763 (48.6365)
Other time (%) = -0.269275 (-6184.55)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2400 0 -2210.788 -2210.788 -2941.4701 2941.4701
2410 2.7177215e-10 -2210.788 -2210.788 -2941.47 2941.47
2420 2.9799431e-09 -2210.788 -2210.788 -2941.4692 2941.4692
2430 1.4554839e-08 -2210.788 -2210.788 -2941.4659 2941.4659
2440 7.83261e-08 -2210.7881 -2210.7881 -2941.4479 2941.4479
2450 3.1006369e-07 -2210.7882 -2210.7882 -2941.3819 2941.3819
2460 1.5065665e-06 -2210.7889 -2210.7889 -2941.0444 2941.0444
2470 6.0840142e-06 -2210.7912 -2210.7912 -2939.8331 2939.8331
2480 2.0190615e-05 -2210.7986 -2210.7986 -2934.8229 2934.8229
2490 8.42716e-08 -2210.8052 -2210.8052 -2934.681 2934.681
2500 2.4753364e-06 -2210.8064 -2210.8064 -2935.7736 2935.7736
2510 8.9188855e-06 -2210.8105 -2210.8105 -2934.8988 2934.8988
2520 3.2188109e-07 -2210.8138 -2210.8138 -2931.5796 2931.5796
2530 2.8652215e-06 -2210.8152 -2210.8152 -2930.5088 2930.5088
2540 6.5344105e-08 -2210.8181 -2210.8181 -2926.2236 2926.2236
2550 8.6690367e-08 -2210.8182 -2210.8182 -2925.2698 2925.2698
2560 6.9449454e-07 -2210.8187 -2210.8187 -2924.4086 2924.4086
2570 2.8724965e-10 -2210.8189 -2210.8189 -2923.9471 2923.9471
2580 5.5647644e-08 -2210.819 -2210.819 -2923.8536 2923.8536
2590 2.3757794e-07 -2210.8191 -2210.8191 -2923.4132 2923.4132
2600 4.6174835e-09 -2210.8193 -2210.8193 -2922.481 2922.481
Loop time of 0.468561 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2210.78801151 -2210.81930562 -2210.81930692
Force two-norm initial, final = 0.560941 0.0127789
Force max component initial, final = 0.150366 0.000849706
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.306465 (65.4055)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00256324 (0.547045)
Outpt time (%) = 0.0024488 (0.522621)
Other time (%) = 0.157084 (33.5248)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2600 0 -2210.8193 -2210.8193 -2922.481 2922.481
2610 1.4104607e-13 -2210.8193 -2210.8193 -2922.481 2922.481
2620 1.5465917e-12 -2210.8193 -2210.8193 -2922.481 2922.481
2630 7.554491e-12 -2210.8193 -2210.8193 -2922.481 2922.481
2640 4.0677579e-11 -2210.8193 -2210.8193 -2922.4809 2922.4809
2650 1.6121204e-10 -2210.8193 -2210.8193 -2922.4805 2922.4805
2660 7.9134966e-10 -2210.8193 -2210.8193 -2922.4788 2922.4788
2670 3.252677e-09 -2210.8193 -2210.8193 -2922.4725 2922.4725
2680 1.6588652e-08 -2210.8193 -2210.8193 -2922.4389 2922.4389
2690 5.0737653e-08 -2210.8193 -2210.8193 -2922.3285 2922.3285
2700 1.5431381e-07 -2210.8194 -2210.8194 -2921.8145 2921.8145
2705 1.3283534e-07 -2210.8194 -2210.8194 -2921.3323 2921.3323
Loop time of 0.252809 on 1 procs for 105 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2210.81930692 -2210.8194398 -2210.81944388
Force two-norm initial, final = 0.0127789 0.00258959
Force max component initial, final = 0.000849706 0.000179098
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 105 105
Pair time (%) = 0.469837 (185.847)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00391269 (1.54769)
Outpt time (%) = 0.00365877 (1.44725)
Other time (%) = -0.2246 (-88.8419)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2550 0 -2213.2565 -2213.2565 -3376.0644 3376.0644
2560 4.7353696e-10 -2213.2565 -2213.2565 -3376.0646 3376.0646
2570 5.1918337e-09 -2213.2565 -2213.2565 -3376.0671 3376.0671
2580 2.5345317e-08 -2213.2565 -2213.2565 -3376.0777 3376.0777
2590 1.3608448e-07 -2213.2566 -2213.2566 -3376.1356 3376.1356
2600 5.3281351e-07 -2213.2568 -2213.2568 -3376.3462 3376.3462
2610 2.4786204e-06 -2213.258 -2213.258 -3377.3963 3377.3963
2620 8.205095e-06 -2213.2616 -2213.2616 -3380.8079 3380.8079
2630 2.0903366e-05 -2213.27 -2213.27 -3391.8895 3391.8895
2640 3.5733329e-05 -2213.284 -2213.284 -3388.8351 3388.8351
2650 7.3789844e-05 -2213.3202 -2213.3202 -3388.7434 3388.7434
2660 5.9960748e-06 -2213.3324 -2213.3324 -3392.9043 3392.9043
2670 2.6098027e-06 -2213.3367 -2213.3367 -3382.4314 3382.4314
2680 2.0817612e-07 -2213.3368 -2213.3368 -3384.1442 3384.1442
2690 4.5811267e-07 -2213.337 -2213.337 -3382.7857 3382.7857
2700 9.3155315e-09 -2213.3372 -2213.3372 -3382.9373 3382.9373
2710 6.4521476e-09 -2213.3373 -2213.3373 -3383.4922 3383.4922
2720 2.0009401e-08 -2213.3373 -2213.3373 -3383.3668 3383.3668
2730 8.5425342e-08 -2213.3374 -2213.3374 -3383.4398 3383.4398
Loop time of 0.432494 on 1 procs for 180 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.2565065 -2213.3373643 -2213.33737054
Force two-norm initial, final = 0.740445 0.00745892
Force max component initial, final = 0.0685478 0.000883886
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 180 180
Pair time (%) = 0.267082 (61.7539)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00235677 (0.544925)
Outpt time (%) = 0.00205445 (0.475025)
Other time (%) = 0.161001 (37.2261)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2730 0 -2213.3374 -2213.3374 -3383.4398 3383.4398
2731 3.8965259e-16 -2213.3374 -2213.3374 -3383.4398 3383.4398
Loop time of 0.00444388 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737054 -2213.33737054 -2213.33737054
Force two-norm initial, final = 0.00745892 0.00745892
Force max component initial, final = 0.000883886 0.000883886
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.270155 (6079.25)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00238085 (53.5758)
Outpt time (%) = 0.00205445 (46.231)
Other time (%) = -0.270146 (-6079.06)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2700 0 -2210.7875 -2210.7875 -2921.2253 2921.2253
2710 4.3849911e-10 -2210.7875 -2210.7875 -2921.2254 2921.2254
2720 4.8080811e-09 -2210.7875 -2210.7875 -2921.2261 2921.2261
2730 2.3484005e-08 -2210.7875 -2210.7875 -2921.2291 2921.2291
2740 1.263786e-07 -2210.7875 -2210.7875 -2921.2454 2921.2454
2750 5.0030963e-07 -2210.7878 -2210.7878 -2921.3051 2921.3051
2760 2.4309814e-06 -2210.7889 -2210.7889 -2921.6058 2921.6058
2770 9.8029409e-06 -2210.7927 -2210.7927 -2922.6363 2922.6363
2780 2.972774e-05 -2210.8036 -2210.8036 -2926.3268 2926.3268
2790 7.7909637e-08 -2210.8078 -2210.8078 -2927.8729 2927.8729
2800 2.2359707e-06 -2210.8089 -2210.8089 -2927.4122 2927.4122
2810 6.1963937e-06 -2210.8118 -2210.8118 -2926.7828 2926.7828
2820 2.4428465e-07 -2210.8147 -2210.8147 -2926.9446 2926.9446
2830 2.5773607e-06 -2210.8159 -2210.8159 -2925.837 2925.837
2840 3.3120256e-08 -2210.8184 -2210.8184 -2923.7207 2923.7207
2850 6.6456956e-08 -2210.8185 -2210.8185 -2923.6978 2923.6978
2860 4.3130784e-09 -2210.8187 -2210.8187 -2923.3292 2923.3292
2870 1.8148796e-07 -2210.8189 -2210.8189 -2923.1346 2923.1346
2880 9.8118478e-09 -2210.8192 -2210.8192 -2922.422 2922.422
2890 2.3962003e-08 -2210.8192 -2210.8192 -2922.368 2922.368
2900 1.0538229e-08 -2210.8192 -2210.8192 -2922.3417 2922.3417
Loop time of 0.509414 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2210.78746296 -2210.81919575 -2210.81919728
Force two-norm initial, final = 0.712523 0.0170138
Force max component initial, final = 0.0715418 0.00121796
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.306816 (60.2291)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00256443 (0.503408)
Outpt time (%) = 0.00253987 (0.498587)
Other time (%) = 0.197494 (38.7689)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2900 0 -2210.8192 -2210.8192 -2922.3417 2922.3417
2910 2.5001917e-13 -2210.8192 -2210.8192 -2922.3417 2922.3417
2920 2.7414211e-12 -2210.8192 -2210.8192 -2922.3417 2922.3417
2930 1.3388198e-11 -2210.8192 -2210.8192 -2922.3417 2922.3417
2940 7.2031891e-11 -2210.8192 -2210.8192 -2922.3416 2922.3416
2950 2.8428345e-10 -2210.8192 -2210.8192 -2922.3413 2922.3413
2960 1.3740546e-09 -2210.8192 -2210.8192 -2922.3395 2922.3395
2970 5.2326343e-09 -2210.8192 -2210.8192 -2922.3332 2922.3332
2980 2.446158e-08 -2210.8192 -2210.8192 -2922.3017 2922.3017
2990 8.6005165e-08 -2210.8192 -2210.8192 -2922.1935 2922.1935
3000 3.0664624e-07 -2210.8194 -2210.8194 -2921.698 2921.698
3003 3.7174634e-07 -2210.8194 -2210.8194 -2921.4041 2921.4041
Loop time of 0.259489 on 1 procs for 103 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2210.81919728 -2210.81941514 -2210.81942806
Force two-norm initial, final = 0.0170138 0.00497533
Force max component initial, final = 0.00121796 0.000351084
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 103 103
Pair time (%) = 0.466615 (179.821)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00387883 (1.4948)
Outpt time (%) = 0.00376964 (1.45271)
Other time (%) = -0.214774 (-82.7682)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2850 0 -2213.2626 -2213.2626 -3389.6783 3389.6783
2860 2.3366668e-10 -2213.2626 -2213.2626 -3389.6783 3389.6783
2870 2.5620529e-09 -2213.2626 -2213.2626 -3389.6783 3389.6783
2880 1.2510919e-08 -2213.2626 -2213.2626 -3389.6781 3389.6781
2890 6.7270647e-08 -2213.2627 -2213.2627 -3389.6773 3389.6773
2900 2.6495468e-07 -2213.2628 -2213.2628 -3389.6744 3389.6744
2910 1.2667002e-06 -2213.2634 -2213.2634 -3389.6583 3389.6583
2920 4.6875287e-06 -2213.2654 -2213.2654 -3389.5875 3389.5875
2930 1.9552722e-05 -2213.2733 -2213.2733 -3389.0209 3389.0209
2940 3.6464705e-05 -2213.2879 -2213.2879 -3387.5863 3387.5863
2950 7.3647373e-05 -2213.323 -2213.323 -3384.6976 3384.6976
2960 7.9006491e-07 -2213.3361 -2213.3361 -3383.7939 3383.7939
2970 2.8206527e-07 -2213.3366 -2213.3366 -3383.5591 3383.5591
2980 7.9844771e-07 -2213.337 -2213.337 -3383.5259 3383.5259
2990 4.8234315e-08 -2213.3373 -2213.3373 -3383.3264 3383.3264
3000 2.4855016e-08 -2213.3374 -2213.3374 -3383.3588 3383.3588
3010 3.5744809e-08 -2213.3374 -2213.3374 -3383.3867 3383.3867
3018 1.1826306e-08 -2213.3374 -2213.3374 -3383.3948 3383.3948
Loop time of 0.42518 on 1 procs for 168 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.26262303 -2213.33737828 -2213.33737942
Force two-norm initial, final = 0.520132 0.00492247
Force max component initial, final = 0.0761579 0.0003736
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 168 168
Pair time (%) = 0.249619 (58.7091)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00217152 (0.510729)
Outpt time (%) = 0.00197935 (0.465533)
Other time (%) = 0.17141 (40.3146)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
3018 0 -2213.3374 -2213.3374 -3383.3948 3383.3948
3019 1.6970397e-16 -2213.3374 -2213.3374 -3383.3948 3383.3948
Loop time of 0.00453019 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737942 -2213.33737942 -2213.33737942
Force two-norm initial, final = 0.00492247 0.00492247
Force max component initial, final = 0.0003736 0.0003736
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.252663 (5577.32)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00221586 (48.9132)
Outpt time (%) = 0.00197935 (43.6924)
Other time (%) = -0.252328 (-5569.93)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
3000 0 -2210.7635 -2210.7635 -2990.3416 2990.3416
3010 9.2424381e-10 -2210.7635 -2210.7635 -2990.3416 2990.3416
3020 1.0133779e-08 -2210.7635 -2210.7635 -2990.3414 2990.3414
3030 4.9484916e-08 -2210.7635 -2210.7635 -2990.3405 2990.3405
3040 2.6600945e-07 -2210.7636 -2210.7636 -2990.3357 2990.3357
3050 1.0480178e-06 -2210.7641 -2210.7641 -2990.3175 2990.3175
3060 4.9842953e-06 -2210.7664 -2210.7664 -2990.2086 2990.2086
3070 1.8196264e-05 -2210.7736 -2210.7736 -2989.6083 2989.6083
3080 3.4802906e-05 -2210.787 -2210.787 -2983.8059 2983.8059
3090 1.3412361e-07 -2210.7915 -2210.7915 -2977.0237 2977.0237
3100 3.4970535e-06 -2210.7933 -2210.7933 -2976.2013 2976.2013
3110 1.2101076e-05 -2210.7986 -2210.7986 -2968.5601 2968.5601
3120 7.5960062e-07 -2210.805 -2210.805 -2956.7557 2956.7557
3130 6.9281381e-06 -2210.8084 -2210.8084 -2950.3744 2950.3744
3140 2.1488533e-07 -2210.8161 -2210.8161 -2932.0356 2932.0356
3150 2.2681149e-07 -2210.8165 -2210.8165 -2931.1533 2931.1533
3160 1.3924035e-08 -2210.8172 -2210.8172 -2929.7223 2929.7223
3170 5.7727508e-07 -2210.8176 -2210.8176 -2928.8451 2928.8451
3180 3.1480146e-08 -2210.8185 -2210.8185 -2926.1092 2926.1092
3190 7.5484339e-08 -2210.8186 -2210.8186 -2925.88 2925.88
3200 3.8950695e-09 -2210.8188 -2210.8188 -2925.1602 2925.1602
Loop time of 0.515243 on 1 procs for 200 steps with 511 atoms
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-2210.76347198 -2210.81881501 -2210.81881625
Force two-norm initial, final = 1.03445 0.0268825
Force max component initial, final = 0.102996 0.00189104
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 200 200
Pair time (%) = 0.307492 (59.6791)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00260282 (0.505163)
Outpt time (%) = 0.0024724 (0.479851)
Other time (%) = 0.202675 (39.3359)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
3200 0 -2210.8188 -2210.8188 -2925.1602 2925.1602
3210 6.2418273e-13 -2210.8188 -2210.8188 -2925.1602 2925.1602
3220 6.844338e-12 -2210.8188 -2210.8188 -2925.1602 2925.1602
3230 3.3434517e-11 -2210.8188 -2210.8188 -2925.1601 2925.1601
3240 1.800894e-10 -2210.8188 -2210.8188 -2925.1598 2925.1598
3250 7.1497241e-10 -2210.8188 -2210.8188 -2925.1586 2925.1586
3260 3.534411e-09 -2210.8188 -2210.8188 -2925.1525 2925.1525
3270 1.5223551e-08 -2210.8188 -2210.8188 -2925.1301 2925.1301
3280 8.6448553e-08 -2210.8189 -2210.8189 -2925.0031 2925.0031
3290 2.2273365e-07 -2210.819 -2210.819 -2924.6231 2924.6231
3300 6.2810183e-07 -2210.8193 -2210.8193 -2923.116 2923.116
3310 2.0249268e-10 -2210.8194 -2210.8194 -2922.3256 2922.3256
3315 2.6067965e-09 -2210.8194 -2210.8194 -2922.3149 2922.3149
Loop time of 0.302926 on 1 procs for 115 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2210.81881625 -2210.81937404 -2210.81937447
Force two-norm initial, final = 0.0268825 0.00921546
Force max component initial, final = 0.00189104 0.000621013
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 115 115
Pair time (%) = 0.485416 (160.243)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00410056 (1.35365)
Outpt time (%) = 0.0038147 (1.25928)
Other time (%) = -0.190406 (-62.8556)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2450 0 -2213.3047 -2213.3047 -3388.4226 3388.4226
2460 7.7584831e-11 -2213.3047 -2213.3047 -3388.4226 3388.4226
2470 8.5068556e-10 -2213.3047 -2213.3047 -3388.4223 3388.4223
2480 4.1540982e-09 -2213.3047 -2213.3047 -3388.4212 3388.4212
2490 2.23378e-08 -2213.3047 -2213.3047 -3388.4152 3388.4152
2500 8.8010891e-08 -2213.3047 -2213.3047 -3388.3933 3388.3933
2510 4.2138097e-07 -2213.3049 -2213.3049 -3388.2832 3388.2832
2520 1.5768747e-06 -2213.3056 -2213.3056 -3387.9123 3387.9123
2530 7.3455651e-06 -2213.3084 -2213.3084 -3386.5075 3386.5075
2540 1.6663381e-05 -2213.3153 -2213.3153 -3385.9638 3385.9638
2550 3.0708248e-05 -2213.3304 -2213.3304 -3384.1457 3384.1457
2560 2.3946455e-07 -2213.3371 -2213.3371 -3382.7852 3382.7852
2570 5.7378494e-08 -2213.3372 -2213.3372 -3383.4046 3383.4046
2580 1.7649546e-07 -2213.3373 -2213.3373 -3383.5059 3383.5059
2590 4.2237427e-09 -2213.3374 -2213.3374 -3383.5793 3383.5793
2600 4.5271829e-09 -2213.3374 -2213.3374 -3383.3548 3383.3548
2610 2.3127078e-08 -2213.3374 -2213.3374 -3383.3329 3383.3329
2620 1.9690978e-09 -2213.3374 -2213.3374 -3383.4164 3383.4164
Loop time of 0.453203 on 1 procs for 170 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.30468666 -2213.33738096 -2213.33738123
Force two-norm initial, final = 0.299711 0.00416019
Force max component initial, final = 0.0331461 0.0003742
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 170 170
Pair time (%) = 0.250064 (55.177)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00224113 (0.49451)
Outpt time (%) = 0.00202608 (0.447058)
Other time (%) = 0.198872 (43.8814)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2620 0 -2213.3374 -2213.3374 -3383.4164 3383.4164
2621 1.2121402e-16 -2213.3374 -2213.3374 -3383.4164 3383.4164
Loop time of 0.00482702 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33738123 -2213.33738123 -2213.33738123
Force two-norm initial, final = 0.00416019 0.00416019
Force max component initial, final = 0.0003742 0.0003742
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.253116 (5243.73)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00226808 (46.9871)
Outpt time (%) = 0.00202608 (41.9737)
Other time (%) = -0.252583 (-5232.69)
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 = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2700 0 -2213.2289 -2213.2289 -3402.4916 3402.4916
2710 2.4265009e-10 -2213.2289 -2213.2289 -3402.4915 3402.4915
2720 2.6605663e-09 -2213.2289 -2213.2289 -3402.4902 3402.4902
2730 1.2992346e-08 -2213.2289 -2213.2289 -3402.4844 3402.4844
2740 6.9868979e-08 -2213.2289 -2213.2289 -3402.4527 3402.4527
2750 2.7535502e-07 -2213.2291 -2213.2291 -3402.3376 3402.3376
2760 1.320096e-06 -2213.2297 -2213.2297 -3401.7582 3401.7582
2770 4.9526967e-06 -2213.2318 -2213.2318 -3399.8181 3399.8181
2780 2.2613267e-05 -2213.2409 -2213.2409 -3392.6408 3392.6408
2790 5.6803736e-05 -2213.2643 -2213.2643 -3391.6055 3391.6055
2800 0.00011279577 -2213.3168 -2213.3168 -3385.0447 3385.0447
2810 1.8480249e-06 -2213.3351 -2213.3351 -3381.3634 3381.3634
2820 4.9280565e-07 -2213.3356 -2213.3356 -3383.7767 3383.7767
2830 1.5104499e-06 -2213.3364 -2213.3364 -3383.3308 3383.3308
2840 1.0380188e-07 -2213.3371 -2213.3371 -3382.141 3382.141
2850 2.5554683e-08 -2213.3371 -2213.3371 -3383.7295 3383.7295
2860 1.6313303e-07 -2213.3372 -2213.3372 -3383.5007 3383.5007
2870 2.5474346e-07 -2213.3374 -2213.3374 -3383.9541 3383.9541
2874 1.3718409e-08 -2213.3374 -2213.3374 -3383.5084 3383.5084
Loop time of 0.477999 on 1 procs for 174 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.22889351 -2213.33735543 -2213.3373574
Force two-norm initial, final = 0.530036 0.0076394
Force max component initial, final = 0.0541312 0.000707933
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 174 174
Pair time (%) = 0.257105 (53.7877)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00222492 (0.465466)
Outpt time (%) = 0.00215769 (0.4514)
Other time (%) = 0.216512 (45.2954)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2874 0 -2213.3374 -2213.3374 -3383.5084 3383.5084
2875 4.0873747e-16 -2213.3374 -2213.3374 -3383.5084 3383.5084
Loop time of 0.00487494 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.3373574 -2213.3373574 -2213.3373574
Force two-norm initial, final = 0.0076394 0.0076394
Force max component initial, final = 0.000707933 0.000707933
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.260161 (5336.69)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00225163 (46.1877)
Outpt time (%) = 0.00215769 (44.2608)
Other time (%) = -0.259695 (-5327.14)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2950 0 -2213.267 -2213.267 -3390.271 3390.271
2960 1.4574506e-10 -2213.267 -2213.267 -3390.271 3390.271
2970 1.5980039e-09 -2213.267 -2213.267 -3390.271 3390.271
2980 7.8026561e-09 -2213.267 -2213.267 -3390.2708 3390.2708
2990 4.1936597e-08 -2213.267 -2213.267 -3390.2699 3390.2699
3000 1.6489009e-07 -2213.2671 -2213.2671 -3390.2668 3390.2668
3010 7.8232095e-07 -2213.2674 -2213.2674 -3390.2497 3390.2497
3020 2.8276892e-06 -2213.2687 -2213.2687 -3390.1775 3390.1775
3030 1.2077663e-05 -2213.2734 -2213.2734 -3389.7067 3389.7067
3040 3.2131267e-05 -2213.2867 -2213.2867 -3388.6469 3388.6469
3050 7.2886828e-05 -2213.3219 -2213.3219 -3385.42 3385.42
3060 3.9366116e-07 -2213.3369 -2213.3369 -3383.3665 3383.3665
3070 1.0511685e-07 -2213.337 -2213.337 -3383.4665 3383.4665
3080 3.0631318e-07 -2213.3372 -2213.3372 -3383.5085 3383.5085
3090 3.6617976e-08 -2213.3373 -2213.3373 -3383.3692 3383.3692
3100 2.0533972e-08 -2213.3373 -2213.3373 -3383.3501 3383.3501
3110 4.471123e-08 -2213.3374 -2213.3374 -3383.3889 3383.3889
3117 6.584217e-09 -2213.3374 -2213.3374 -3383.4018 3383.4018
Loop time of 0.470634 on 1 procs for 167 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.26696085 -2213.33737238 -2213.33737354
Force two-norm initial, final = 0.410783 0.0086436
Force max component initial, final = 0.0411416 0.000542985
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 167 167
Pair time (%) = 0.244468 (51.9443)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00218725 (0.464746)
Outpt time (%) = 0.00213408 (0.453449)
Other time (%) = 0.221845 (47.1375)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
3117 0 -2213.3374 -2213.3374 -3383.4018 3383.4018
3118 5.2325739e-16 -2213.3374 -2213.3374 -3383.4018 3383.4018
Loop time of 0.0049789 on 1 procs for 1 steps with 511 atoms
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2213.33737354 -2213.33737354 -2213.33737354
Force two-norm initial, final = 0.0086436 0.0086436
Force max component initial, final = 0.000542985 0.000542985
Final line search alpha, max atom move = 0 0
Iterations, force evaluations = 1 1
Pair time (%) = 0.247539 (4971.76)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00221133 (44.4141)
Outpt time (%) = 0.00213408 (42.8626)
Other time (%) = -0.246905 (-4959.04)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
Loop time of 47.5343 on 1 procs for 22 steps with 511 atoms
TAD stats:
NEB time (%) = 13.5785 (28.5658)
Dynamics time (%) = 0 (0)
Quench time (%) = 0 (0)
Comm time (%) = 0 (0)
Output time (%) = 0 (0)
Other time (%) = 33.9558 (71.4342)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 14256 ave 14256 max 14256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 14256
Ave neighs/atom = 27.8982
Neighbor list builds = 0
Dangerous builds = 0
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