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LAMMPS (10 Jan 2012)
Processor partition = 3
# Parallel replica 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 4 lmp_g++ -partition 4x1 -in in.prd
#log none
units metal
atom_style atomic
atom_modify map array
boundary p p p
atom_modify sort 0 0.0
# temperature
variable t equal 1800.0
# coordination number cutoff
variable r equal 2.835
# minimization parameters
variable etol equal 1.0e-5
variable ftol equal 1.0e-5
variable maxiter equal 100
variable maxeval equal 100
variable dmax equal 1.0e-1
# diamond unit cell
variable a equal 5.431
lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
Lattice spacing in x,y,z = 5.431 5.431 5.431
region myreg block 0 4 0 4 0 4
create_box 1 myreg
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
1 by 1 by 1 MPI processor grid
create_atoms 1 region myreg
Created 512 atoms
mass 1 28.06
group Si type 1
512 atoms in group Si
velocity all create $t 5287287 mom yes rot yes dist gaussian
velocity all create 1800 5287287 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 nvt temp $t $t 0.1
fix 1 all nvt temp 1800 $t 0.1
fix 1 all nvt temp 1800 1800 0.1
timestep 1.0e-3
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
# equilibrate
run 100
Memory usage per processor = 2.02216 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1802.5039 -2211.666 0 -2092.8401 12351.692
10 996.01982 -2158.3093 0 -2092.649 14285.475
20 590.09928 -2131.1531 0 -2092.2521 12113.964
30 1033.01 -2159.2522 0 -2091.1534 6860.4116
40 724.76581 -2137.281 0 -2089.5025 5999.4372
50 489.66604 -2120.8082 0 -2088.5281 6403.4234
60 960.70653 -2150.7394 0 -2087.407 5687.324
70 908.41498 -2145.7665 0 -2085.8813 8220.9655
80 796.82286 -2137.1227 0 -2084.5941 11307.153
90 1245.9045 -2164.9841 0 -2082.8507 11282.071
100 1083.0647 -2152.0805 0 -2080.682 12015.018
Loop time of 0.200245 on 1 procs for 100 steps with 511 atoms
Pair time (%) = 0.196106 (97.9332)
Neigh time (%) = 0.00138807 (0.693188)
Comm time (%) = 0.000854492 (0.426724)
Outpt time (%) = 7.39098e-05 (0.0369097)
Other time (%) = 0.00182223 (0.910002)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 13996 ave 13996 max 13996 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13996
Ave neighs/atom = 27.3894
Neighbor list builds = 2
Dangerous builds = 0
# 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 1 all event/displace 0.5
prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform
WARNING: Resetting reneighboring criteria during PRD (prd.cpp:199)
Memory usage per processor = 3.73877 Mbytes
Step Temp PotEng pe Press press
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
110 1083.0647 -2211.0684 -2211.0684 7372.2593 -7372.2593
119 1083.0647 -2211.6557 -2211.6557 7411.1722 -7411.1722
Loop time of 0.0545528 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
110 1495.0763 -2129.2427 -2129.2427 17292.034 -17292.034
120 1695.6936 -2119.9568 -2119.9568 19395.276 -19395.276
130 1720.2165 -2112.5918 -2112.5918 19379.647 -19379.647
140 1792.9012 -2110.2027 -2110.2027 20162.681 -20162.681
150 1826.4633 -2110.1906 -2110.1906 19821.473 -19821.473
160 1707.1346 -2102.4592 -2102.4592 19283.638 -19283.638
170 1889.7308 -2106.7875 -2106.7875 19121.04 -19121.04
180 1726.1399 -2100.5051 -2100.5051 17912.961 -17912.961
190 1725.2909 -2094.183 -2094.183 17836.706 -17836.706
200 1797.4072 -2092.6159 -2092.6159 17749.283 -17749.283
Loop time of 0.220981 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
100 1797.4072 -2092.6159 -2092.6159 17749.283 -17749.283
110 1749.1865 -2088.09 -2088.09 17886.987 -17886.987
120 1730.091 -2085.5138 -2085.5138 16298.238 -16298.238
130 1725.5695 -2083.8602 -2083.8602 14810.515 -14810.515
140 1742.8337 -2083.604 -2083.604 14304.4 -14304.4
150 1755.1691 -2082.9974 -2082.9974 14289.749 -14289.749
160 1730.1652 -2079.9294 -2079.9294 14796.483 -14796.483
170 1746.47 -2079.5667 -2079.5667 14891.286 -14891.286
180 1867.6791 -2086.0994 -2086.0994 15143.089 -15143.089
190 1826.3577 -2081.9693 -2081.9693 14842.324 -14842.324
200 1890.4086 -2084.9324 -2084.9324 15298.464 -15298.464
Loop time of 0.227842 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
200 1890.4086 -2084.9324 -2084.9324 15298.464 -15298.464
218 1890.4086 -2213.3051 -2213.3051 9595.2117 -9595.2117
Loop time of 0.0460188 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
200 1890.4086 -2083.245 -2083.245 15721.201 -15721.201
210 1895.0321 -2082.3794 -2082.3794 16182.652 -16182.652
220 1967.6529 -2086.173 -2086.173 15532.872 -15532.872
230 1820.3126 -2075.6591 -2075.6591 15093.435 -15093.435
240 1713.4056 -2067.9324 -2067.9324 14623.702 -14623.702
250 1806.5325 -2073.3192 -2073.3192 13241.861 -13241.861
260 1838.2185 -2074.62 -2074.62 12793.039 -12793.039
270 1796.1907 -2071.1002 -2071.1002 13382.202 -13382.202
280 1855.3253 -2074.2821 -2074.2821 14014.125 -14014.125
290 1915.1832 -2077.5543 -2077.5543 15817.805 -15817.805
300 1943.8007 -2078.9069 -2078.9069 17664.976 -17664.976
Loop time of 0.231957 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
300 1943.8007 -2078.9069 -2078.9069 17664.976 -17664.976
320 1943.8007 -2213.3262 -2213.3262 9968.2615 -9968.2615
Loop time of 0.054142 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
300 1943.8007 -2078.9069 -2078.9069 17664.976 -17664.976
310 1830.358 -2077.8168 -2077.8168 14980.856 -14980.856
320 1816.8748 -2078.525 -2078.525 14548.875 -14548.875
330 1812.5384 -2078.949 -2078.949 13614.012 -13614.012
340 1854.3003 -2082.1223 -2082.1223 13185.902 -13185.902
350 1853.1764 -2085.2567 -2085.2567 12110.408 -12110.408
360 1853.1119 -2088.4344 -2088.4344 12224.055 -12224.055
370 1837.6042 -2090.6376 -2090.6376 11312.576 -11312.576
380 1790.0042 -2089.7364 -2089.7364 11726.39 -11726.39
390 1704.071 -2083.1405 -2083.1405 11697.254 -11697.254
400 1828.0893 -2084.6844 -2084.6844 12331.728 -12331.728
Loop time of 0.225539 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
300 1828.0893 -2084.6844 -2084.6844 12331.728 -12331.728
310 1818.7058 -2083.7777 -2083.7777 13364.201 -13364.201
320 1784.6932 -2081.2738 -2081.2738 13319.356 -13319.356
330 1781.3136 -2080.7661 -2080.7661 12726.586 -12726.586
340 1850.504 -2085.0411 -2085.0411 12804.72 -12804.72
350 1806.9896 -2081.9086 -2081.9086 12799.418 -12799.418
360 1797.0754 -2081.008 -2081.008 12932.182 -12932.182
370 1939.3485 -2090.1815 -2090.1815 12022.081 -12022.081
380 1833.459 -2083.0989 -2083.0989 12722.114 -12722.114
390 1767.2468 -2078.7079 -2078.7079 12994.83 -12994.83
400 1840.9497 -2083.5253 -2083.5253 12470.362 -12470.362
Loop time of 0.226355 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
400 1840.9497 -2083.5253 -2083.5253 12470.362 -12470.362
418 1840.9497 -2213.3059 -2213.3059 9257.8757 -9257.8757
Loop time of 0.0465908 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
400 1840.9497 -2083.5253 -2083.5253 12470.362 -12470.362
410 1825.8375 -2082.5217 -2082.5217 12012.844 -12012.844
420 1723.3215 -2075.7602 -2075.7602 11394.557 -11394.557
430 1764.1446 -2078.4055 -2078.4055 9429.6621 -9429.6621
440 1722.8256 -2075.5423 -2075.5423 10622.932 -10622.932
450 1746.9424 -2076.92 -2076.92 11529.679 -11529.679
460 1837.7686 -2082.6258 -2082.6258 12192.008 -12192.008
470 1853.9148 -2083.4249 -2083.4249 13244.632 -13244.632
480 1853.6885 -2083.2159 -2083.2159 14116.299 -14116.299
490 1915.2224 -2087.1642 -2087.1642 14632.565 -14632.565
500 1936.7625 -2088.6317 -2088.6317 14188.134 -14188.134
Loop time of 0.224752 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
500 1936.7625 -2088.6317 -2088.6317 14188.134 -14188.134
519 1936.7625 -2213.3032 -2213.3032 9913.4596 -9913.4596
Loop time of 0.0457649 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
500 1936.7625 -2088.6317 -2088.6317 14188.134 -14188.134
510 1834.5516 -2082.0916 -2082.0916 13945.662 -13945.662
520 1805.8538 -2080.48 -2080.48 11915.304 -11915.304
530 1719.5829 -2075.0416 -2075.0416 10641.83 -10641.83
540 1700.9425 -2073.9843 -2073.9843 10638.084 -10638.084
550 1721.0296 -2075.3479 -2075.3479 10855.732 -10855.732
560 1792.256 -2080.0028 -2080.0028 10718.277 -10718.277
570 1816.469 -2081.5215 -2081.5215 12281.721 -12281.721
580 1898.1645 -2086.8779 -2086.8779 13891.519 -13891.519
590 1909.9896 -2087.7381 -2087.7381 15407.945 -15407.945
600 1905.9376 -2087.7136 -2087.7136 15536.218 -15536.218
Loop time of 0.227344 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
600 1905.9376 -2087.7136 -2087.7136 15536.218 -15536.218
620 1905.9376 -2213.3226 -2213.3226 9705.2581 -9705.2581
Loop time of 0.0512102 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
600 1905.9376 -2087.7136 -2087.7136 15536.218 -15536.218
610 1898.495 -2087.6161 -2087.6161 13863.644 -13863.644
620 1873.699 -2086.5202 -2086.5202 11778.817 -11778.817
630 1744.3676 -2078.5837 -2078.5837 11019.865 -11019.865
640 1681.2181 -2074.9263 -2074.9263 9815.9404 -9815.9404
650 1707.9678 -2077.065 -2077.065 10236.708 -10236.708
660 1719.4888 -2078.0855 -2078.0855 10716.295 -10716.295
670 1694.7476 -2076.6002 -2076.6002 10237.649 -10237.649
680 1773.8128 -2081.8591 -2081.8591 12034.22 -12034.22
690 1832.6905 -2085.7381 -2085.7381 12268.403 -12268.403
700 1872.2418 -2088.3939 -2088.3939 12841.871 -12841.871
Loop time of 0.22911 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
700 1872.2418 -2088.3939 -2088.3939 12841.871 -12841.871
718 1872.2418 -2213.2732 -2213.2732 9469.3455 -9469.3455
Loop time of 0.047549 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
700 1872.2418 -2088.3939 -2088.3939 12841.871 -12841.871
710 1856.1726 -2087.4734 -2087.4734 12587.6 -12587.6
720 1809.0844 -2084.5719 -2084.5719 11962.825 -11962.825
730 1813.7498 -2085.1228 -2085.1228 12275.918 -12275.918
740 1778.4404 -2083.0339 -2083.0339 12609.945 -12609.945
750 1793.7621 -2084.2846 -2084.2846 12022.021 -12022.021
760 1756.218 -2082.0146 -2082.0146 11970.105 -11970.105
770 1788.1399 -2084.3038 -2084.3038 11486.204 -11486.204
780 1752.5386 -2082.1061 -2082.1061 11773.768 -11773.768
790 1737.5719 -2081.2139 -2081.2139 12812.397 -12812.397
800 1760.5292 -2082.7503 -2082.7503 13832.216 -13832.216
Loop time of 0.227638 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
800 1760.5292 -2082.7503 -2082.7503 13832.216 -13832.216
817 1760.5292 -2213.2818 -2213.2818 8701.2542 -8701.2542
Loop time of 0.0444729 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
800 1760.5292 -2082.7503 -2082.7503 13832.216 -13832.216
810 1824.7855 -2084.3929 -2084.3929 13668.719 -13668.719
820 1712.4425 -2078.6074 -2078.6074 12847.66 -12847.66
830 1875.2236 -2083.5586 -2083.5586 12721.192 -12721.192
840 1802.2145 -2083.7392 -2083.7392 11989.282 -11989.282
850 1820.2177 -2085.1324 -2085.1324 11057.193 -11057.193
860 1730.3595 -2080.5914 -2080.5914 11507.405 -11507.405
870 1809.9784 -2081.2823 -2081.2823 12298.894 -12298.894
880 1803.9222 -2081.5723 -2081.5723 11947.359 -11947.359
890 1757.0085 -2078.7491 -2078.7491 12561.76 -12561.76
900 1809.447 -2079.3762 -2079.3762 12554.534 -12554.534
Loop time of 0.227705 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
800 1809.447 -2079.3762 -2079.3762 12554.534 -12554.534
810 1806.5101 -2079.1895 -2079.1895 11903.119 -11903.119
820 1785.2438 -2077.8038 -2077.8038 11702.485 -11702.485
830 1781.1685 -2077.5303 -2077.5303 12703.961 -12703.961
840 1863.47 -2082.9537 -2082.9537 13361.794 -13361.794
850 1879.7765 -2084.0849 -2084.0849 14480.503 -14480.503
860 1906.2551 -2086.0185 -2086.0185 14752.263 -14752.263
870 1882.1344 -2084.7545 -2084.7545 15091.996 -15091.996
880 1868.6595 -2084.3355 -2084.3355 14227.917 -14227.917
890 1806.8883 -2080.8098 -2080.8098 13418.625 -13418.625
900 1813.034 -2081.8053 -2081.8053 13267.308 -13267.308
Loop time of 0.226983 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
900 1813.034 -2081.8053 -2081.8053 13267.308 -13267.308
917 1813.034 -2213.2328 -2213.2328 9058.7627 -9058.7627
Loop time of 0.043222 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
900 1813.034 -2081.8053 -2081.8053 13267.308 -13267.308
910 1790.47 -2080.925 -2080.925 13187.347 -13187.347
920 1773.8688 -2080.4392 -2080.4392 12634.894 -12634.894
930 1785.9855 -2081.8252 -2081.8252 12561.505 -12561.505
940 1801.3588 -2083.4277 -2083.4277 12028.691 -12028.691
950 1778.6138 -2082.521 -2082.521 12646.355 -12646.355
960 1764.4699 -2082.1518 -2082.1518 11945.626 -11945.626
970 1778.2914 -2083.5962 -2083.5962 11676.59 -11676.59
980 1763.0077 -2083.0977 -2083.0977 12675.07 -12675.07
990 1724.8156 -2081.0275 -2081.0275 12706.385 -12706.385
1000 1789.1021 -2085.6571 -2085.6571 12733.814 -12733.814
Loop time of 0.227145 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
1000 1789.1021 -2085.6571 -2085.6571 12733.814 -12733.814
1019 1789.1021 -2213.3142 -2213.3142 8903.9364 -8903.9364
Loop time of 0.0538819 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1000 1789.1021 -2085.6571 -2085.6571 12733.814 -12733.814
1010 1803.5662 -2086.2788 -2086.2788 12296.832 -12296.832
1020 1721.4631 -2081.4632 -2081.4632 12617.022 -12617.022
1030 1901.5059 -2088.5616 -2088.5616 13322.949 -13322.949
1040 1790.4919 -2088.3943 -2088.3943 11842.661 -11842.661
1050 1728.9375 -2084.1491 -2084.1491 11186.843 -11186.843
1060 1822.9805 -2086.1115 -2086.1115 11654.623 -11654.623
1070 1793.5987 -2086.1655 -2086.1655 11565.879 -11565.879
1080 1774.9684 -2085.0099 -2085.0099 11788.082 -11788.082
1090 1875.45 -2090.5357 -2090.5357 12023.082 -12023.082
1100 1770.2149 -2089.1678 -2089.1678 11314.012 -11314.012
Loop time of 0.226134 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1000 1770.2149 -2089.1678 -2089.1678 11314.012 -11314.012
1010 1751.5551 -2088.5144 -2088.5144 11418.611 -11418.611
1020 1783.4529 -2091.1906 -2091.1906 11869.563 -11869.563
1030 1724.468 -2087.853 -2087.853 11660.095 -11660.095
1040 1700.0952 -2086.721 -2086.721 10696.55 -10696.55
1050 1760.1423 -2091.0982 -2091.0982 9178.1354 -9178.1354
1060 1644.0734 -2083.7826 -2083.7826 9093.1125 -9093.1125
1070 1613.8056 -2081.9631 -2081.9631 9591.8493 -9591.8493
1080 1709.8502 -2088.2878 -2088.2878 9538.5577 -9538.5577
1090 1676.8021 -2085.9346 -2085.9346 10766.925 -10766.925
1100 1718.403 -2088.3484 -2088.3484 10949.517 -10949.517
Loop time of 0.227753 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
1100 1718.403 -2088.3484 -2088.3484 10949.517 -10949.517
1117 1718.403 -2213.2587 -2213.2587 8409.3544 -8409.3544
Loop time of 0.044637 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1100 1718.403 -2088.3484 -2088.3484 10949.517 -10949.517
1110 1765.1951 -2090.924 -2090.924 10989.261 -10989.261
1120 1739.4922 -2088.58 -2088.58 11689.558 -11689.558
1130 1727.0447 -2086.942 -2086.942 12283.035 -12283.035
1140 1785.7915 -2089.784 -2089.784 11818.431 -11818.431
1150 1809.8869 -2090.1546 -2090.1546 10879.76 -10879.76
1160 1744.4121 -2084.5197 -2084.5197 11286.034 -11286.034
1170 1757.7394 -2084.0004 -2084.0004 11548.282 -11548.282
1180 1821.8601 -2086.7401 -2086.7401 11282.746 -11282.746
1190 1801.9718 -2084.0004 -2084.0004 11879.914 -11879.914
1200 1778.413 -2081.1797 -2081.1797 11763.504 -11763.504
Loop time of 0.231579 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
1200 1778.413 -2081.1797 -2081.1797 11763.504 -11763.504
1220 1778.413 -2213.2935 -2213.2935 8826.8778 -8826.8778
Loop time of 0.0571249 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1200 1778.413 -2081.1797 -2081.1797 11763.504 -11763.504
1210 1779.9735 -2080.1523 -2080.1523 11767.914 -11767.914
1220 1761.523 -2077.9508 -2077.9508 12102.479 -12102.479
1230 1799.751 -2079.6111 -2079.6111 11976.738 -11976.738
1240 1852.8341 -2082.3812 -2082.3812 12122.449 -12122.449
1250 1835.3624 -2080.6598 -2080.6598 12594.439 -12594.439
1260 1822.3142 -2079.3754 -2079.3754 12980.571 -12980.571
1270 1824.7898 -2079.2048 -2079.2048 13133.515 -13133.515
1280 1835.3097 -2079.6291 -2079.6291 13141.016 -13141.016
1290 1918.3152 -2084.9315 -2084.9315 12831.552 -12831.552
1300 1872.0268 -2081.8383 -2081.8383 12855.872 -12855.872
Loop time of 0.231616 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
1300 1872.0268 -2081.8383 -2081.8383 12855.872 -12855.872
1320 1872.0268 -2213.3016 -2213.3016 9471.4837 -9471.4837
Loop time of 0.0559161 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1300 1872.0268 -2081.8383 -2081.8383 12855.872 -12855.872
1310 1842.2091 -2079.9447 -2079.9447 11930.547 -11930.547
1320 1839.1324 -2079.8702 -2079.8702 11520.211 -11520.211
1330 1781.5944 -2076.2294 -2076.2294 12517.772 -12517.772
1340 1808.2791 -2078.1377 -2078.1377 12331.797 -12331.797
1350 1825.5011 -2079.4214 -2079.4214 12959.817 -12959.817
1360 1805.1617 -2078.2612 -2078.2612 12283.097 -12283.097
1370 1794.2198 -2077.7174 -2077.7174 11854.379 -11854.379
1380 1856.0315 -2081.9959 -2081.9959 12222.656 -12222.656
1390 1830.6929 -2080.5837 -2080.5837 12676.219 -12676.219
1400 1787.3453 -2078.0218 -2078.0218 12795.723 -12795.723
Loop time of 0.231967 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
1400 1787.3453 -2078.0218 -2078.0218 12795.723 -12795.723
1419 1787.3453 -2213.3099 -2213.3099 8888.2838 -8888.2838
Loop time of 0.0533779 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1400 1787.3453 -2083.1407 -2083.1407 12644.184 -12644.184
1410 1858.6264 -2088.1699 -2088.1699 13665.536 -13665.536
1420 1836.7078 -2087.1342 -2087.1342 13718.627 -13718.627
1430 1761.5946 -2082.6238 -2082.6238 13729.715 -13729.715
1440 1825.9335 -2087.3258 -2087.3258 13009.414 -13009.414
1450 1817.7629 -2087.2906 -2087.2906 12876.965 -12876.965
1460 1773.2189 -2084.9022 -2084.9022 12124.77 -12124.77
1470 1742.8153 -2083.4385 -2083.4385 11686.602 -11686.602
1480 1741.4145 -2083.843 -2083.843 11494.225 -11494.225
1490 1765.3668 -2085.8995 -2085.8995 11215.781 -11215.781
1500 1760.2197 -2086.0116 -2086.0116 11232.652 -11232.652
Loop time of 0.227673 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
1500 1760.2197 -2086.0116 -2086.0116 11232.652 -11232.652
1517 1760.2197 -2213.245 -2213.245 8696.1847 -8696.1847
Loop time of 0.0443079 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1500 1760.2197 -2088.1491 -2088.1491 12985.172 -12985.172
1510 1927.1878 -2099.7308 -2099.7308 12023.236 -12023.236
1520 1616.4053 -2079.8776 -2079.8776 12507.037 -12507.037
1530 1598.2599 -2079.1598 -2079.1598 11597.301 -11597.301
1540 1792.8199 -2092.3519 -2092.3519 10302.629 -10302.629
1550 1633.2272 -2082.1258 -2082.1258 11028.733 -11028.733
1560 1596.4787 -2079.8411 -2079.8411 11401.206 -11401.206
1570 1803.3749 -2093.4571 -2093.4571 11211.847 -11211.847
1580 1632.0154 -2081.9939 -2081.9939 13381.635 -13381.635
1590 1718.3971 -2087.372 -2087.372 14772.258 -14772.258
1600 2048.734 -2108.6472 -2108.6472 14338.8 -14338.8
Loop time of 0.227694 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
1600 2048.734 -2108.6472 -2108.6472 14338.8 -14338.8
1618 2048.734 -2213.2799 -2213.2799 10685.447 -10685.447
Loop time of 0.038959 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1600 2048.734 -2108.6472 -2108.6472 14338.8 -14338.8
1610 1699.675 -2080.9037 -2080.9037 11840.386 -11840.386
1620 1817.4828 -2081.4111 -2081.4111 13490.885 -13490.885
1630 1813.0686 -2081.5266 -2081.5266 13881.909 -13881.909
1640 1779.9893 -2079.3276 -2079.3276 13857.386 -13857.386
1650 1937.4396 -2087.3853 -2087.3853 13788.514 -13788.514
1660 1762.8309 -2083.9296 -2083.9296 12151.903 -12151.903
1670 1791.277 -2082.2407 -2082.2407 12210.144 -12210.144
1680 1803.435 -2081.2765 -2081.2765 12398.317 -12398.317
1690 1802.7286 -2080.2585 -2080.2585 12311.1 -12311.1
1700 1825.8738 -2080.7812 -2080.7812 12487.488 -12487.488
Loop time of 0.228129 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1600 1825.8738 -2080.7812 -2080.7812 12487.488 -12487.488
1610 1818.7567 -2079.2051 -2079.2051 12961.247 -12961.247
1620 1853.2617 -2080.4774 -2080.4774 13334.998 -13334.998
1630 1845.6923 -2079.1003 -2079.1003 14024.126 -14024.126
1640 1842.4692 -2078.142 -2078.142 13972.69 -13972.69
1650 1932.9485 -2083.4976 -2083.4976 13927.397 -13927.397
1660 1891.8513 -2080.3519 -2080.3519 14382.688 -14382.688
1670 1871.3356 -2078.7396 -2078.7396 15250.018 -15250.018
1680 1889.0458 -2079.7669 -2079.7669 14923.552 -14923.552
1690 1896.2267 -2080.2296 -2080.2296 13037.903 -13037.903
1700 1836.5539 -2076.3875 -2076.3875 12688.151 -12688.151
Loop time of 0.228841 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
1700 1836.5539 -2076.3875 -2076.3875 12688.151 -12688.151
1716 1836.5539 -2213.2588 -2213.2588 9221.7377 -9221.7377
Loop time of 0.0428541 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1700 1836.5539 -2076.3875 -2076.3875 12688.151 -12688.151
1710 1859.5138 -2078.0746 -2078.0746 12410.243 -12410.243
1720 1819.1932 -2075.6335 -2075.6335 12724.601 -12724.601
1730 1813.3698 -2075.501 -2075.501 12702.894 -12702.894
1740 1840.4368 -2077.5556 -2077.5556 13145.533 -13145.533
1750 1872.195 -2079.983 -2079.983 13220.848 -13220.848
1760 1847.9633 -2078.804 -2078.804 13870.064 -13870.064
1770 1887.8505 -2081.9384 -2081.9384 15041.963 -15041.963
1780 1967.1648 -2087.8474 -2087.8474 14594.014 -14594.014
1790 1866.7002 -2082.0986 -2082.0986 13615.248 -13615.248
1800 1761.77 -2076.1141 -2076.1141 12320.655 -12320.655
Loop time of 0.232462 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
1800 1761.77 -2076.1141 -2076.1141 12320.655 -12320.655
1819 1761.77 -2213.2705 -2213.2705 8712.9668 -8712.9668
Loop time of 0.043287 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1800 1761.77 -2076.1141 -2076.1141 12320.655 -12320.655
1810 1703.4947 -2073.1063 -2073.1063 12008.391 -12008.391
1820 1780.1034 -2078.8985 -2078.8985 11424.159 -11424.159
1830 1792.3191 -2080.4109 -2080.4109 11527.375 -11527.375
1840 1740.7982 -2077.6542 -2077.6542 13041.565 -13041.565
1850 1860.8658 -2086.1706 -2086.1706 14356.817 -14356.817
1860 1942.1014 -2092.2204 -2092.2204 14527.618 -14527.618
1870 1830.8975 -2085.683 -2085.683 15024.292 -15024.292
1880 1809.0262 -2085.0269 -2085.0269 14356.631 -14356.631
1890 1832.6706 -2087.3315 -2087.3315 13353.932 -13353.932
1900 1791.352 -2085.3156 -2085.3156 12909.588 -12909.588
Loop time of 0.227046 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
1900 1791.352 -2085.3156 -2085.3156 12909.588 -12909.588
1917 1791.352 -2213.2561 -2213.2561 8912.2973 -8912.2973
Loop time of 0.0440671 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1900 1791.352 -2085.3156 -2085.3156 12909.588 -12909.588
1910 1839.8996 -2088.5949 -2088.5949 13946.912 -13946.912
1920 1728.8047 -2084.4404 -2084.4404 13398.47 -13398.47
1930 1844.6379 -2087.8523 -2087.8523 12606.037 -12606.037
1940 1750.4698 -2084.9552 -2084.9552 12830.245 -12830.245
1950 1777.4189 -2083.7326 -2083.7326 12890.868 -12890.868
1960 1757.0139 -2081.0743 -2081.0743 12928.49 -12928.49
1970 1815.4975 -2082.2189 -2082.2189 12590.606 -12590.606
1980 1820.5692 -2083.6914 -2083.6914 11259.175 -11259.175
1990 1760.8482 -2081.178 -2081.178 12204.966 -12204.966
2000 1888.8176 -2087.1036 -2087.1036 12717.455 -12717.455
Loop time of 0.225181 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1900 1888.8176 -2087.1036 -2087.1036 12717.455 -12717.455
1910 1835.8382 -2083.7475 -2083.7475 13543.202 -13543.202
1920 1838.6207 -2084.1142 -2084.1142 13995.434 -13995.434
1930 1844.8228 -2084.7395 -2084.7395 14254.28 -14254.28
1940 1809.1821 -2082.6216 -2082.6216 14113.256 -14113.256
1950 1866.6498 -2086.6639 -2086.6639 13152.916 -13152.916
1960 1854.176 -2086.1617 -2086.1617 11993.967 -11993.967
1970 1710.438 -2077.0061 -2077.0061 12356.799 -12356.799
1980 1713.8796 -2077.4442 -2077.4442 12066.558 -12066.558
1990 1830.1984 -2085.2536 -2085.2536 11224.423 -11224.423
2000 1745.1241 -2079.7516 -2079.7516 12000.282 -12000.282
Loop time of 0.227497 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
2000 1745.1241 -2079.7516 -2079.7516 12000.282 -12000.282
2018 1745.1241 -2213.2723 -2213.2723 8595.2359 -8595.2359
Loop time of 0.0472109 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
2000 1745.1241 -2079.7516 -2079.7516 12000.282 -12000.282
2010 1764.5303 -2081.1092 -2081.1092 12533.707 -12533.707
2020 1803.9081 -2083.7299 -2083.7299 12751.448 -12751.448
2030 1839.3617 -2086.0949 -2086.0949 12814.216 -12814.216
2040 1868.2548 -2088.0926 -2088.0926 13020.533 -13020.533
2050 1793.5586 -2083.3252 -2083.3252 13251.553 -13251.553
2060 1775.5342 -2082.3028 -2082.3028 12783.678 -12783.678
2070 1851.6766 -2087.482 -2087.482 12508.389 -12508.389
2080 1855.9094 -2087.9994 -2087.9994 12382.735 -12382.735
2090 1728.9486 -2079.9079 -2079.9079 12119.774 -12119.774
2100 1750.5079 -2081.5748 -2081.5748 11279.495 -11279.495
Loop time of 0.224497 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
2100 1750.5079 -2081.5748 -2081.5748 11279.495 -11279.495
2119 1750.5079 -2213.2837 -2213.2837 8634.903 -8634.903
Loop time of 0.0529981 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
2100 1750.5079 -2081.5748 -2081.5748 11279.495 -11279.495
Loop time of 7.15221 on 1 procs for 19 steps with 511 atoms
PRD stats:
Dephase time (%) = 1.35367 (18.9266)
Dynamics time (%) = 4.56775 (63.8649)
Quench time (%) = 0.957592 (13.3888)
Other time (%) = 0.0734553 (1.02703)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 13354 ave 13354 max 13354 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13354
Ave neighs/atom = 26.1331
Neighbor list builds = 98
Dangerous builds = 0
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