git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3260 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-10-30 18:26:00 +00:00
parent edfea8bc0f
commit a2a7fd006c
6 changed files with 2844 additions and 6 deletions

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@ -1,5 +1,7 @@
# 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
units metal
@ -57,7 +59,7 @@ group del id 300
delete_atoms group del
pair_style sw
pair_coeff * * si.sw Si
pair_coeff * * Si.sw Si
thermo 10
@ -71,15 +73,12 @@ neigh_modify every 1 delay 10 check yes
run 1000
# output settings
# only output atoms near vacancy
compute coord all coord/atom $r
dump events all custom 1 dump.events id type x y z
dump events all custom 1 dump.prd id type x y z
dump_modify events thresh c_coord != 4
restart 1 tmp.restart
compute patom all pe/atom
compute pe all reduce sum c_patom
compute satom all stress/atom
@ -92,4 +91,3 @@ 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

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LAMMPS (7 Jul 2009)
Processor partition = 0
# 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
units metal
atom_style atomic
atom_modify map array
boundary p p p
# 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 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 $t $t 0.1
fix 1 all nvt 1800 $t 0.1
fix 1 all nvt 1800 1800 0.1
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 1802.5039 -2211.666 0 -2092.8401 12351.692
10 996.01982 -2158.3093 0 -2092.649 14285.475
20 590.09913 -2131.1531 0 -2092.2521 12113.963
30 1033.0127 -2159.2522 0 -2091.1533 6860.4302
40 724.79391 -2137.2804 0 -2089.5001 5999.6994
50 489.56136 -2120.8066 0 -2088.5334 6402.8763
60 958.83906 -2150.7435 0 -2087.5342 5673.9885
70 902.28624 -2145.9249 0 -2086.4438 8155.0307
80 786.74302 -2137.6131 0 -2085.7489 11166.118
90 1220.4944 -2165.5516 0 -2085.0934 11051.812
100 1049.0581 -2153.5727 0 -2084.4159 11655.019
110 812.76883 -2137.4955 0 -2083.9156 11493.155
120 1077.5134 -2154.4444 0 -2083.4118 9262.416
130 952.44911 -2145.6185 0 -2082.8305 9249.3667
140 775.50812 -2133.4646 0 -2082.341 10142.823
150 1125.8457 -2156.0617 0 -2081.843 8870.345
160 1018.4386 -2148.4075 0 -2081.2693 9115.9973
170 737.50683 -2129.4222 0 -2080.8037 10346.825
180 1036.3469 -2148.6694 0 -2080.3506 9509.4469
190 1113.8353 -2153.223 0 -2079.796 9219.9928
200 842.24484 -2134.831 0 -2079.3079 10216.312
210 1007.8174 -2145.3132 0 -2078.8751 9470.2249
220 1116.9621 -2151.9951 0 -2078.362 8937.5115
230 943.57747 -2140.0845 0 -2077.8814 9533.2436
240 1061.1989 -2147.3991 0 -2077.442 8640.1615
250 1134.9069 -2151.7846 0 -2076.9685 7470.5651
260 881.6017 -2134.6307 0 -2076.5131 7713.1567
270 917.87994 -2136.6081 0 -2076.099 7594.1233
280 1134.9564 -2150.4455 0 -2075.6262 6546.6833
290 1026.3167 -2142.8053 0 -2075.1477 6881.9407
300 944.83879 -2137.0091 0 -2074.7228 7014.1062
310 1058.5066 -2144.067 0 -2074.2874 6085.4293
320 1011.6355 -2140.517 0 -2073.8273 6565.6081
330 974.20237 -2137.6147 0 -2073.3927 7465.353
340 1105.68 -2145.8452 0 -2072.9558 7515.4765
350 1091.9445 -2144.4929 0 -2072.509 7872.4918
360 973.83376 -2136.2821 0 -2072.0844 8650.2472
370 1082.9596 -2143.0606 0 -2071.669 8621.5034
380 1157.9999 -2147.5627 0 -2071.2243 8323.5185
390 1108.8423 -2143.9032 0 -2070.8054 8241.0198
400 1065.7314 -2140.6582 0 -2070.4024 6976.958
410 1002.2167 -2136.0663 0 -2069.9975 5764.672
420 896.70733 -2128.7006 0 -2069.5873 5224.7671
430 903.86559 -2128.7572 0 -2069.1719 5337.8117
440 1060.6237 -2138.6552 0 -2068.736 6234.4218
450 1083.9965 -2139.7419 0 -2068.2819 8108.0862
460 1141.1208 -2143.0867 0 -2067.861 9475.8904
470 1257.9232 -2150.3837 0 -2067.458 10087.527
480 1169.9266 -2144.1903 0 -2067.0657 10366.868
490 1115.7569 -2140.2485 0 -2066.6948 9448.5003
500 1143.7038 -2141.7054 0 -2066.3094 7827.1534
510 1055.8427 -2135.5213 0 -2065.9174 7033.1104
520 941.16538 -2127.5613 0 -2065.5171 7416.3974
530 1103.3404 -2137.8517 0 -2065.1166 7301.607
540 1147.1319 -2140.3078 0 -2064.6858 7754.8935
550 1016.1879 -2131.2686 0 -2064.2788 8412.5199
560 1091.4809 -2135.8396 0 -2063.8863 7716.8956
570 1182.7873 -2141.4497 0 -2063.4772 7163.8969
580 1051.5808 -2132.3961 0 -2063.0731 7196.303
590 1043.7375 -2131.4941 0 -2062.6881 7280.7432
600 1170.3062 -2139.4358 0 -2062.286 7574.5836
610 1103.4314 -2134.6159 0 -2061.8748 8194.456
620 1103.1773 -2134.2113 0 -2061.4869 8410.2541
630 1196.2077 -2139.9546 0 -2061.0974 8474.1447
640 1119.2107 -2134.4813 0 -2060.7 9036.5989
650 1113.1088 -2133.6991 0 -2060.32 8809.5911
660 1205.3406 -2139.3942 0 -2059.9349 8141.5129
670 1111.0326 -2132.7853 0 -2059.543 8284.4085
680 1063.0327 -2129.2373 0 -2059.1593 8891.8307
690 1235.8831 -2140.2437 0 -2058.771 9010.6431
700 1225.935 -2139.1932 0 -2058.3763 9230.453
710 1113.4419 -2131.4084 0 -2058.0073 9276.0392
720 1152.2677 -2133.597 0 -2057.6364 8791.3027
730 1167.0774 -2134.1882 0 -2057.2514 8193.2118
740 1071.0034 -2127.4646 0 -2056.8612 8101.8808
750 1108.8092 -2129.5742 0 -2056.4786 7862.632
760 1150.6385 -2131.9322 0 -2056.0791 8066.8845
770 1115.3955 -2129.2101 0 -2055.6803 8509.7915
780 1184.9667 -2133.4095 0 -2055.2933 8566.8251
790 1244.4845 -2136.9458 0 -2054.906 8626.146
800 1202.8808 -2133.8303 0 -2054.5332 8927.3039
810 1189.7164 -2132.6005 0 -2054.1712 8941.0149
820 1164.7827 -2130.5904 0 -2053.8049 9044.9503
830 1079.9178 -2124.6084 0 -2053.4173 9155.878
840 1217.0755 -2133.2703 0 -2053.0374 8748.1395
850 1267.2263 -2136.1831 0 -2052.6442 8754.8485
860 1191.498 -2130.8229 0 -2052.2762 9491.0002
870 1211.11 -2131.7523 0 -2051.9127 9917.7381
880 1270.6196 -2135.3119 0 -2051.5493 9454.4342
890 1166.5689 -2128.0825 0 -2051.1792 8957.3007
900 1134.2985 -2125.5918 0 -2050.8159 8391.7209
910 1184.6595 -2128.5311 0 -2050.4352 7959.5096
920 1125.8523 -2124.2602 0 -2050.041 8291.6609
930 1163.6727 -2126.3701 0 -2049.6577 8555.4499
940 1239.9357 -2131.0045 0 -2049.2646 8671.6106
950 1238.5946 -2130.5373 0 -2048.8859 9148.5125
960 1229.0254 -2129.5397 0 -2048.5191 9546.0265
970 1235.3379 -2129.5934 0 -2048.1567 9202.8923
980 1204.7062 -2127.2045 0 -2047.7871 9147.2135
990 1237.2369 -2128.9751 0 -2047.4131 9133.9513
1000 1328.5448 -2134.6343 0 -2047.053 8722.3314
Loop time of 3.65695 on 1 procs for 1000 steps with 511 atoms
Pair time (%) = 3.57688 (97.8106)
Neigh time (%) = 0.0335674 (0.917908)
Comm time (%) = 0.0134113 (0.366734)
Outpt time (%) = 0.00141048 (0.03857)
Other time (%) = 0.0316765 (0.866201)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 13828 ave 13828 max 13828 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13828
Ave neighs/atom = 27.0607
Neighbor list builds = 36
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
Memory usage per processor = 3.42595 Mbytes
Step Temp PotEng pe Press press
1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314
1010 1328.5448 -2212.9298 -2212.9298 5706.5497 -5706.5497
1016 1328.5448 -2213.2943 -2213.2943 5740.2816 -5740.2816
Loop time of 0.0639949 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314
1010 1474.1302 -2112.8041 -2112.8041 12721.613 -12721.613
1020 1684.5954 -2105.0178 -2105.0178 15508.409 -15508.409
1030 1745.3196 -2101.333 -2101.333 15541.557 -15541.557
1040 1727.5967 -2096.5134 -2096.5134 15067.758 -15067.758
1050 1848.7327 -2099.7182 -2099.7182 14916.168 -14916.168
1060 1748.2156 -2096.3004 -2096.3004 14534.883 -14534.883
1070 1820.6944 -2097.661 -2097.661 14171.614 -14171.614
1080 1792.3544 -2097.1618 -2097.1618 14309.055 -14309.055
1090 1787.6848 -2096.3554 -2096.3554 14061.798 -14061.798
1100 1742.2428 -2092.5326 -2092.5326 13825.127 -13825.127
Loop time of 0.388854 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1000 1742.2428 -2092.5326 -2092.5326 13825.127 -13825.127
1010 1727.2017 -2091.501 -2091.501 13179.972 -13179.972
1020 1709.526 -2090.2787 -2090.2787 13108.953 -13108.953
1030 1622.8493 -2084.4552 -2084.4552 13633.716 -13633.716
1040 1735.3939 -2091.76 -2091.76 12595.497 -12595.497
1050 1755.4433 -2092.9918 -2092.9918 12572.026 -12572.026
1060 1664.8399 -2086.9394 -2086.9394 14002.202 -14002.202
1070 1709.3083 -2089.7674 -2089.7674 14335.883 -14335.883
1080 1795.8021 -2095.3953 -2095.3953 13878.071 -13878.071
1090 1710.2662 -2089.697 -2089.697 13899.894 -13899.894
1100 1696.7285 -2088.7287 -2088.7287 13366.098 -13366.098
Loop time of 0.398152 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
1100 1696.7285 -2088.7287 -2088.7287 13366.098 -13366.098
1110 1696.7285 -2212.4064 -2212.4064 8203.6189 -8203.6189
1117 1696.7285 -2213.2842 -2213.2842 8266.0136 -8266.0136
Loop time of 0.0648141 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1100 1696.7285 -2088.7287 -2088.7287 13366.098 -13366.098
1110 1751.8584 -2092.2806 -2092.2806 12942.182 -12942.182
1120 1710.3636 -2089.4664 -2089.4664 13200.052 -13200.052
1130 1682.532 -2087.5441 -2087.5441 13072.058 -13072.058
1140 1679.1805 -2087.2107 -2087.2107 13081.131 -13081.131
1150 1700.5137 -2088.4987 -2088.4987 12908.743 -12908.743
1160 1699.2634 -2088.299 -2088.299 12621.205 -12621.205
1170 1735.7249 -2090.5993 -2090.5993 13094.03 -13094.03
1180 1739.5165 -2090.7661 -2090.7661 13693.388 -13693.388
1190 1711.224 -2088.8155 -2088.8155 13882.49 -13882.49
1200 1778.0053 -2093.1442 -2093.1442 13827.347 -13827.347
Loop time of 0.399596 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
1200 1778.0053 -2093.1442 -2093.1442 13827.347 -13827.347
1210 1778.0053 -2212.3239 -2212.3239 8807.1694 -8807.1694
1218 1778.0053 -2213.2735 -2213.2735 8813.78 -8813.78
Loop time of 0.065824 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1200 1778.0053 -2093.1442 -2093.1442 13827.347 -13827.347
1210 1747.3716 -2091.0686 -2091.0686 13252.9 -13252.9
1220 1678.4764 -2086.4546 -2086.4546 13286.828 -13286.828
1230 1716.8458 -2088.8802 -2088.8802 13087.613 -13087.613
1240 1768.9188 -2092.2312 -2092.2312 12477.745 -12477.745
1250 1632.107 -2083.1154 -2083.1154 12878.43 -12878.43
1260 1666.5286 -2085.2478 -2085.2478 14075.417 -14075.417
1270 1817.5275 -2095.0767 -2095.0767 13630.385 -13630.385
1280 1771.4829 -2091.9782 -2091.9782 14430.768 -14430.768
1290 1723.9273 -2088.801 -2088.801 14643.101 -14643.101
1300 1738.2655 -2089.6672 -2089.6672 14103.477 -14103.477
Loop time of 0.402412 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
1300 1738.2655 -2089.6672 -2089.6672 14103.477 -14103.477
1310 1738.2655 -2212.8963 -2212.8963 8522.9036 -8522.9036
1316 1738.2655 -2213.2792 -2213.2792 8548.5732 -8548.5732
Loop time of 0.071739 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1300 1738.2655 -2089.6672 -2089.6672 14103.477 -14103.477
1310 1871.2276 -2094.3299 -2094.3299 14716.591 -14716.591
1320 1725.3637 -2089.3987 -2089.3987 14520.005 -14520.005
1330 1836.7577 -2091.8194 -2091.8194 15385.429 -15385.429
1340 1774.7657 -2090.1531 -2090.1531 14616.591 -14616.591
1350 1859.0149 -2094.0493 -2094.0493 13894.171 -13894.171
1360 1735.4218 -2089.8016 -2089.8016 12694.796 -12694.796
1370 1780.7213 -2088.5216 -2088.5216 13546.203 -13546.203
1380 1819.7701 -2089.824 -2089.824 13939.213 -13939.213
1390 1827.6756 -2091.6671 -2091.6671 13611.095 -13611.095
1400 1746.2785 -2088.1189 -2088.1189 13939.298 -13939.298
Loop time of 0.403412 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1300 1746.2785 -2088.1189 -2088.1189 13939.298 -13939.298
1310 1768.3656 -2089.5396 -2089.5396 13289.421 -13289.421
1320 1818.4452 -2092.8134 -2092.8134 12582.491 -12582.491
1330 1724.3386 -2086.5891 -2086.5891 12135.324 -12135.324
1340 1656.3005 -2082.0255 -2082.0255 11821.74 -11821.74
1350 1723.0075 -2086.3004 -2086.3004 11371.268 -11371.268
1360 1677.9405 -2083.1823 -2083.1823 11640.532 -11640.532
1370 1723.9198 -2086.0646 -2086.0646 12282.054 -12282.054
1380 1822.3752 -2092.4426 -2092.4426 12525.854 -12525.854
1390 1748.0827 -2087.4812 -2087.4812 13250.131 -13250.131
1400 1739.7653 -2086.8713 -2086.8713 13726.411 -13726.411
Loop time of 0.400573 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
1400 1739.7653 -2086.8713 -2086.8713 13726.411 -13726.411
1410 1739.7653 -2212.6249 -2212.6249 8517.0184 -8517.0184
1417 1739.7653 -2213.3036 -2213.3036 8561.7313 -8561.7313
Loop time of 0.0668271 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1400 1739.7653 -2086.8713 -2086.8713 13726.411 -13726.411
1410 1795.1977 -2090.461 -2090.461 13418.015 -13418.015
1420 1690.5598 -2083.5003 -2083.5003 13729.206 -13729.206
1430 1649.4034 -2080.6633 -2080.6633 13289.41 -13289.41
1440 1820.0205 -2091.7657 -2091.7657 12658.205 -12658.205
1450 1833.6206 -2092.5916 -2092.5916 12824.072 -12824.072
1460 1715.3328 -2084.7591 -2084.7591 13507.961 -13507.961
1470 1769.8828 -2088.2972 -2088.2972 13805.183 -13805.183
1480 1810.9903 -2090.9491 -2090.9491 13536.767 -13536.767
1490 1736.1495 -2085.9774 -2085.9774 12695.659 -12695.659
1500 1715.4419 -2084.5457 -2084.5457 11981.766 -11981.766
Loop time of 0.403499 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
1500 1715.4419 -2084.5457 -2084.5457 11981.766 -11981.766
1510 1715.4419 -2212.5357 -2212.5357 8344.2836 -8344.2836
1518 1715.4419 -2213.3101 -2213.3101 8394.9665 -8394.9665
Loop time of 0.0830479 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1500 1715.4419 -2093.2259 -2093.2259 11725.795 -11725.795
1510 1691.4098 -2091.5347 -2091.5347 11921.435 -11921.435
1520 1613.7327 -2086.2507 -2086.2507 11665.994 -11665.994
1530 1628.3256 -2086.9832 -2086.9832 11098.578 -11098.578
1540 1670.9642 -2089.5333 -2089.5333 11052.619 -11052.619
1550 1661.0664 -2088.6215 -2088.6215 12187.473 -12187.473
1560 1698.6938 -2090.8506 -2090.8506 13085.355 -13085.355
1570 1780.4164 -2096.0218 -2096.0218 13228.516 -13228.516
1580 1794.2163 -2096.786 -2096.786 13256.174 -13256.174
1590 1760.5244 -2094.4825 -2094.4825 13610.48 -13610.48
1600 1698.3462 -2090.2895 -2090.2895 13931.857 -13931.857
Loop time of 0.398524 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
1600 1698.3462 -2090.2895 -2090.2895 13931.857 -13931.857
1610 1698.3462 -2212.8887 -2212.8887 8236.3872 -8236.3872
1616 1698.3462 -2213.2873 -2213.2873 8276.0418 -8276.0418
Loop time of 0.0689089 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1600 1698.3462 -2090.2895 -2090.2895 13931.857 -13931.857
1610 1780.0109 -2080.9296 -2080.9296 13076.251 -13076.251
1620 1800.7996 -2080.8968 -2080.8968 14639.606 -14639.606
1630 1866.3011 -2085.2409 -2085.2409 14589.001 -14589.001
1640 1797.0943 -2085.0461 -2085.0461 14460.028 -14460.028
1650 1766.8238 -2082.8401 -2082.8401 13918.281 -13918.281
1660 1796.4011 -2082.5748 -2082.5748 13682.014 -13682.014
1670 1848.7138 -2085.791 -2085.791 14009.602 -14009.602
1680 1725.0357 -2080.8346 -2080.8346 13768.898 -13768.898
1690 1794.9427 -2080.4549 -2080.4549 13579.682 -13579.682
1700 1891.2502 -2086.4623 -2086.4623 13634.504 -13634.504
Loop time of 0.407612 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1600 1891.2502 -2086.4623 -2086.4623 13634.504 -13634.504
1610 1875.5424 -2085.5003 -2085.5003 13942.86 -13942.86
1620 1764.563 -2078.2785 -2078.2785 13926.034 -13926.034
1630 1812.4902 -2081.4889 -2081.4889 13382.889 -13382.889
1640 1877.6691 -2085.8391 -2085.8391 12814.283 -12814.283
1650 1787.178 -2079.9583 -2079.9583 12561.123 -12561.123
1660 1754.1737 -2077.8207 -2077.8207 11232.626 -11232.626
1670 1834.8766 -2083.1568 -2083.1568 10341.039 -10341.039
1680 1717.2748 -2075.3956 -2075.3956 11134.191 -11134.191
1690 1723.4676 -2075.7397 -2075.7397 12011.752 -12011.752
1700 1850.0865 -2083.9885 -2083.9885 11840.397 -11840.397
Loop time of 0.403156 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
1700 1850.0865 -2083.9885 -2083.9885 11840.397 -11840.397
1710 1850.0865 -2212.4101 -2212.4101 9248.5453 -9248.5453
1718 1850.0865 -2213.2785 -2213.2785 9316.2958 -9316.2958
Loop time of 0.082258 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1700 1850.0865 -2083.9885 -2083.9885 11840.397 -11840.397
1710 1827.6158 -2082.4699 -2082.4699 11518.409 -11518.409
1720 1775.2219 -2079.0016 -2079.0016 12609.217 -12609.217
1730 1924.2027 -2088.846 -2088.846 12987.978 -12987.978
1740 1879.3244 -2086.0067 -2086.0067 13637.154 -13637.154
1750 1747.4426 -2077.4416 -2077.4416 13935.009 -13935.009
1760 1875.7774 -2086.0094 -2086.0094 12741.607 -12741.607
1770 1823.9426 -2082.6995 -2082.6995 12312.957 -12312.957
1780 1751.4218 -2078.025 -2078.025 11713.295 -11713.295
1790 1789.5873 -2080.5702 -2080.5702 12213.229 -12213.229
1800 1827.9099 -2083.1205 -2083.1205 12049.176 -12049.176
Loop time of 0.405047 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
1800 1827.9099 -2083.1205 -2083.1205 12049.176 -12049.176
1810 1827.9099 -2212.7624 -2212.7624 9118.5814 -9118.5814
1817 1827.9099 -2213.2724 -2213.2724 9160.8386 -9160.8386
Loop time of 0.0791469 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1800 1827.9099 -2083.1205 -2083.1205 12049.176 -12049.176
1810 1743.6771 -2077.5735 -2077.5735 11928.439 -11928.439
1820 1826.722 -2083.0343 -2083.0343 12785.337 -12785.337
1830 1859.588 -2085.2132 -2085.2132 13504.476 -13504.476
1840 1796.5769 -2081.1076 -2081.1076 13273.1 -13273.1
1850 1835.4481 -2083.7363 -2083.7363 12788.638 -12788.638
1860 1833.04 -2083.6557 -2083.6557 12946.276 -12946.276
1870 1781.6179 -2080.3536 -2080.3536 12762.305 -12762.305
1880 1774.7288 -2079.9517 -2079.9517 13102.495 -13102.495
1890 1849.9769 -2084.9439 -2084.9439 13561.952 -13561.952
1900 1844.9642 -2084.6798 -2084.6798 14254.792 -14254.792
Loop time of 0.40072 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
1900 1844.9642 -2084.6798 -2084.6798 14254.792 -14254.792
1910 1844.9642 -2212.7113 -2212.7113 9242.8274 -9242.8274
1918 1844.9642 -2213.2983 -2213.2983 9290.5862 -9290.5862
Loop time of 0.083997 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1900 1844.9642 -2084.6798 -2084.6798 14254.792 -14254.792
1910 1794.5594 -2081.4552 -2081.4552 14231.918 -14231.918
1920 1827.2183 -2083.7013 -2083.7013 13251.493 -13251.493
1930 1822.3208 -2083.4752 -2083.4752 12880.881 -12880.881
1940 1768.9251 -2080.0524 -2080.0524 12994.24 -12994.24
1950 1768.9328 -2080.1023 -2080.1023 12857.315 -12857.315
1960 1813.0928 -2083.0291 -2083.0291 12490.794 -12490.794
1970 1794.1893 -2081.8044 -2081.8044 13158.888 -13158.888
1980 1738.6963 -2078.1365 -2078.1365 13727.302 -13727.302
1990 1824.1331 -2083.7259 -2083.7259 13351.028 -13351.028
2000 1875.6223 -2087.1004 -2087.1004 14128.318 -14128.318
Loop time of 0.404516 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
2000 1875.6223 -2087.1004 -2087.1004 14128.318 -14128.318
2010 1875.6223 -2212.6102 -2212.6102 9440.4667 -9440.4667
2017 1875.6223 -2213.2678 -2213.2678 9489.5509 -9489.5509
Loop time of 0.0758059 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2000 1875.6223 -2082.3657 -2082.3657 14371.936 -14371.936
2010 1863.3848 -2081.6305 -2081.6305 14137.879 -14137.879
2020 1823.8348 -2079.1568 -2079.1568 14581.206 -14581.206
2030 1891.2177 -2083.7802 -2083.7802 13632.244 -13632.244
2040 1888.5892 -2083.8873 -2083.8873 12947.772 -12947.772
2050 1745.1008 -2074.739 -2074.739 12704.904 -12704.904
2060 1808.2804 -2079.168 -2079.168 11892.452 -11892.452
2070 1885.7471 -2084.5453 -2084.5453 11809.143 -11809.143
2080 1779.6156 -2077.8631 -2077.8631 11640.232 -11640.232
2090 1750.945 -2076.2547 -2076.2547 12031.071 -12031.071
2100 1794.9223 -2079.3746 -2079.3746 12304.148 -12304.148
Loop time of 0.40554 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
2100 1794.9223 -2079.3746 -2079.3746 12304.148 -12304.148
2110 1794.9223 -2212.0814 -2212.0814 8851.1917 -8851.1917
2119 1794.9223 -2213.2608 -2213.2608 8945.4343 -8945.4343
Loop time of 0.086385 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2100 1794.9223 -2079.3746 -2079.3746 12304.148 -12304.148
2110 1770.9307 -2081.7643 -2081.7643 11935.093 -11935.093
2120 1805.9402 -2082.3105 -2082.3105 12146.421 -12146.421
2130 1814.941 -2083.4486 -2083.4486 12170.33 -12170.33
2140 1774.932 -2081.9524 -2081.9524 12324.175 -12324.175
2150 1750.4493 -2078.8005 -2078.8005 12383.084 -12383.084
2160 1862.5585 -2083.0393 -2083.0393 12963.456 -12963.456
2170 1877.7522 -2088.3529 -2088.3529 12562.94 -12562.94
2180 1792.7301 -2088.1007 -2088.1007 12233.811 -12233.811
2190 1796.2436 -2088.1058 -2088.1058 11996.667 -11996.667
2200 1702.869 -2081.935 -2081.935 12612.421 -12612.421
Loop time of 0.408067 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2100 1702.869 -2081.935 -2081.935 12612.421 -12612.421
2110 1768.0645 -2086.389 -2086.389 12423.817 -12423.817
2120 1822.4556 -2090.1048 -2090.1048 12856.669 -12856.669
2130 1721.3639 -2083.5555 -2083.5555 13117.293 -13117.293
2140 1758.9779 -2086.1041 -2086.1041 12233.721 -12233.721
2150 1764.1126 -2086.4415 -2086.4415 12611.148 -12611.148
2160 1761.8851 -2086.2416 -2086.2416 13353.893 -13353.893
2170 1853.0538 -2092.1687 -2092.1687 13373.876 -13373.876
2180 1825.3151 -2090.2911 -2090.2911 12972.295 -12972.295
2190 1685.3026 -2081.0074 -2081.0074 12882.814 -12882.814
2200 1752.8571 -2085.318 -2085.318 12591.268 -12591.268
Loop time of 0.405854 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
2200 1752.8571 -2085.318 -2085.318 12591.268 -12591.268
2210 1752.8571 -2212.7341 -2212.7341 8605.4047 -8605.4047
2217 1752.8571 -2213.302 -2213.302 8652.488 -8652.488
Loop time of 0.0785999 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2200 1752.8571 -2085.318 -2085.318 12591.268 -12591.268
2210 1779.2478 -2086.7885 -2086.7885 12113.609 -12113.609
2220 1710.7964 -2081.9184 -2081.9184 13111.96 -13111.96
2230 1742.5481 -2083.5054 -2083.5054 13337.588 -13337.588
2240 1850.4834 -2089.933 -2089.933 13255.347 -13255.347
2250 1822.5058 -2087.2973 -2087.2973 14030.605 -14030.605
2260 1795.382 -2084.6518 -2084.6518 13937.739 -13937.739
2270 1850.1956 -2087.2779 -2087.2779 13852.307 -13852.307
2280 1861.798 -2086.9674 -2086.9674 12871.039 -12871.039
2290 1754.4149 -2078.7712 -2078.7712 12563.477 -12563.477
2300 1816.0391 -2081.6476 -2081.6476 12121.165 -12121.165
Loop time of 0.406008 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
2300 1816.0391 -2081.6476 -2081.6476 12121.165 -12121.165
2310 1816.0391 -2212.389 -2212.389 9012.0817 -9012.0817
2318 1816.0391 -2213.2966 -2213.2966 9084.2731 -9084.2731
Loop time of 0.0787659 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2300 1816.0391 -2081.6476 -2081.6476 12121.165 -12121.165
2310 1807.5977 -2079.789 -2079.789 12627.061 -12627.061
2320 1754.9659 -2075.0334 -2075.0334 13297.92 -13297.92
2330 1857.059 -2080.4664 -2080.4664 13304.091 -13304.091
2340 1864.2842 -2079.7056 -2079.7056 13299.336 -13299.336
2350 1823.2192 -2075.9527 -2075.9527 12839.82 -12839.82
2360 1851.3392 -2076.9129 -2076.9129 12767.396 -12767.396
2370 1908.4868 -2079.934 -2079.934 12786.426 -12786.426
2380 1863.8039 -2076.4309 -2076.4309 13352.386 -13352.386
2390 1871.309 -2076.5356 -2076.5356 12956.198 -12956.198
2400 1912.3544 -2078.9881 -2078.9881 14073.646 -14073.646
Loop time of 0.408975 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
2400 1912.3544 -2078.9881 -2078.9881 14073.646 -14073.646
2410 1912.3544 -2212.592 -2212.592 9710.6134 -9710.6134
2417 1912.3544 -2213.2563 -2213.2563 9743.6799 -9743.6799
Loop time of 0.077888 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2400 1912.3544 -2078.9881 -2078.9881 14073.646 -14073.646
2410 1881.5161 -2076.8517 -2076.8517 14118.498 -14118.498
2420 1891.0742 -2077.5063 -2077.5063 13887.111 -13887.111
2430 1941.233 -2080.9784 -2080.9784 13245.499 -13245.499
2440 1846.298 -2075.024 -2075.024 12829.52 -12829.52
2450 1775.1755 -2070.6692 -2070.6692 13170.099 -13170.099
2460 1830.4106 -2074.6259 -2074.6259 11560.178 -11560.178
2470 1866.5693 -2077.3433 -2077.3433 11346.064 -11346.064
2480 1868.0018 -2077.8519 -2077.8519 12589.972 -12589.972
2490 1835.6508 -2076.1969 -2076.1969 14826.183 -14826.183
2500 1864.706 -2078.63 -2078.63 14939.021 -14939.021
Loop time of 0.408121 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
2500 1864.706 -2078.63 -2078.63 14939.021 -14939.021
2510 1864.706 -2212.3043 -2212.3043 9331.2292 -9331.2292
2519 1864.706 -2213.2656 -2213.2656 9417.8882 -9417.8882
Loop time of 0.0833199 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2500 1864.706 -2078.63 -2078.63 14939.021 -14939.021
2510 1918.2373 -2082.7789 -2082.7789 14794.84 -14794.84
2520 1922.2338 -2083.7886 -2083.7886 14695.229 -14695.229
2530 1956.7295 -2087.0073 -2087.0073 14461.827 -14461.827
2540 1809.0457 -2078.2983 -2078.2983 13536.66 -13536.66
2550 1790.8005 -2078.0672 -2078.0672 11566.409 -11566.409
2560 1792.4323 -2079.0626 -2079.0626 10519.004 -10519.004
2570 1779.6871 -2079.0305 -2079.0305 9918.1289 -9918.1289
2580 1727.9374 -2076.3015 -2076.3015 10241.806 -10241.806
2590 1745.4427 -2077.9951 -2077.9951 10742.094 -10742.094
2600 1789.6246 -2081.3465 -2081.3465 11914.23 -11914.23
Loop time of 0.404043 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
2600 1789.6246 -2081.3465 -2081.3465 11914.23 -11914.23
2610 1789.6246 -2212.3387 -2212.3387 8891.2482 -8891.2482
2620 1789.6246 -2213.2916 -2213.2916 8902.2218 -8902.2218
Loop time of 0.0958359 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2600 1789.6246 -2081.3465 -2081.3465 11914.23 -11914.23
2610 1818.4769 -2083.641 -2083.641 12992.001 -12992.001
2620 1809.3724 -2083.4183 -2083.4183 13415.388 -13415.388
2630 1810.2802 -2083.8469 -2083.8469 13084.442 -13084.442
2640 1814.6263 -2084.481 -2084.481 12267.09 -12267.09
2650 1840.4458 -2086.5441 -2086.5441 12805.896 -12805.896
2660 1843.1028 -2087.1113 -2087.1113 13413.162 -13413.162
2670 1790.6571 -2084.0566 -2084.0566 13296.916 -13296.916
2680 1824.9339 -2086.7126 -2086.7126 13122.618 -13122.618
2690 1831.438 -2087.5581 -2087.5581 12403.512 -12403.512
2700 1720.2717 -2080.6258 -2080.6258 11791.205 -11791.205
Loop time of 0.4042 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
2700 1720.2717 -2080.6258 -2080.6258 11791.205 -11791.205
2710 1720.2717 -2212.4764 -2212.4764 8345.5642 -8345.5642
2716 1720.2717 -2213.2722 -2213.2722 8426.366 -8426.366
Loop time of 0.0714111 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2700 1720.2717 -2080.6258 -2080.6258 11791.205 -11791.205
2710 1727.8209 -2081.4289 -2081.4289 11603.864 -11603.864
2720 1771.5263 -2084.5206 -2084.5206 11771.4 -11771.4
2730 1772.1747 -2084.7381 -2084.7381 11738.864 -11738.864
2740 1696.0587 -2079.8265 -2079.8265 12083.924 -12083.924
2750 1738.3871 -2082.6261 -2082.6261 11892.052 -11892.052
2760 1810.9101 -2087.332 -2087.332 11878.862 -11878.862
2770 1837.6246 -2089.0181 -2089.0181 12432.927 -12432.927
2780 1850.6756 -2089.8584 -2089.8584 12948.812 -12948.812
2790 1803.0945 -2086.7559 -2086.7559 12775.73 -12775.73
2800 1747.6056 -2083.1392 -2083.1392 11938.734 -11938.734
Loop time of 0.406331 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
2800 1747.6056 -2083.1392 -2083.1392 11938.734 -11938.734
2810 1747.6056 -2212.4038 -2212.4038 8589.3408 -8589.3408
2817 1747.6056 -2213.2905 -2213.2905 8614.6513 -8614.6513
Loop time of 0.074816 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2800 1747.6056 -2083.1392 -2083.1392 11938.734 -11938.734
2810 1710.13 -2080.6404 -2080.6404 11837.207 -11837.207
2820 1768.562 -2084.3704 -2084.3704 11636.631 -11636.631
2830 1772.5841 -2084.4351 -2084.4351 11873.156 -11873.156
2840 1740.411 -2082.0538 -2082.0538 12944.804 -12944.804
2850 1804.8518 -2085.9579 -2085.9579 12431.124 -12431.124
2860 1812.0529 -2086.0263 -2086.0263 12119.631 -12119.631
2870 1800.0096 -2084.7961 -2084.7961 12271.392 -12271.392
2880 1815.2816 -2085.3162 -2085.3162 12031.647 -12031.647
2890 1783.9216 -2082.7148 -2082.7148 11901.648 -11901.648
2900 1775.7404 -2081.557 -2081.557 12506.735 -12506.735
Loop time of 0.4069 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
2900 1775.7404 -2081.557 -2081.557 12506.735 -12506.735
2910 1775.7404 -2212.2609 -2212.2609 8781.2915 -8781.2915
2920 1775.7404 -2213.288 -2213.288 8807.158 -8807.158
2921 1775.7404 -2213.3042 -2213.3042 8810.716 -8810.716
Loop time of 0.102059 on 1 procs for 21 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2900 1775.7404 -2077.8568 -2077.8568 12099.406 -12099.406
2910 1845.257 -2081.7203 -2081.7203 12700.691 -12700.691
2920 1825.2503 -2079.6047 -2079.6047 12639.37 -12639.37
2930 1890.4987 -2083.0816 -2083.0816 12320.472 -12320.472
2940 1892.9541 -2082.4087 -2082.4087 13256.39 -13256.39
2950 1889.1582 -2081.3899 -2081.3899 12425.626 -12425.626
2960 1833.1926 -2076.9767 -2076.9767 11272.134 -11272.134
2970 1781.7569 -2072.8747 -2072.8747 10624.06 -10624.06
2980 1763.7121 -2070.8935 -2070.8935 11039.008 -11039.008
2990 1882.5403 -2077.8414 -2077.8414 10988.686 -10988.686
3000 1858.1184 -2075.3162 -2075.3162 11614.342 -11614.342
Loop time of 0.407449 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
3000 1858.1184 -2075.3162 -2075.3162 11614.342 -11614.342
3019 1858.1184 -2213.2876 -2213.2876 9373.3499 -9373.3499
Loop time of 0.0867891 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
3000 1858.1184 -2075.3162 -2075.3162 11614.342 -11614.342
Loop time of 11.7172 on 1 procs for 19 steps with 511 atoms
PRD stats:
Dephase time (%) = 1.60794 (13.7229)
Dynamics time (%) = 8.07962 (68.955)
Quench time (%) = 1.57824 (13.4694)
Other time (%) = 0.253191 (2.16085)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 13248 ave 13248 max 13248 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13248
Ave neighs/atom = 25.9256
Neighbor list builds = 95
Dangerous builds = 0

View File

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LAMMPS (7 Jul 2009)
Processor partition = 1
# 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
units metal
atom_style atomic
atom_modify map array
boundary p p p
# 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 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 $t $t 0.1
fix 1 all nvt 1800 $t 0.1
fix 1 all nvt 1800 1800 0.1
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 1802.5039 -2211.666 0 -2092.8401 12351.692
10 996.01982 -2158.3093 0 -2092.649 14285.475
20 590.09913 -2131.1531 0 -2092.2521 12113.963
30 1033.0127 -2159.2522 0 -2091.1533 6860.4302
40 724.79391 -2137.2804 0 -2089.5001 5999.6994
50 489.56136 -2120.8066 0 -2088.5334 6402.8763
60 958.83906 -2150.7435 0 -2087.5342 5673.9885
70 902.28624 -2145.9249 0 -2086.4438 8155.0307
80 786.74302 -2137.6131 0 -2085.7489 11166.118
90 1220.4944 -2165.5516 0 -2085.0934 11051.812
100 1049.0581 -2153.5727 0 -2084.4159 11655.019
110 812.76883 -2137.4955 0 -2083.9156 11493.155
120 1077.5134 -2154.4444 0 -2083.4118 9262.416
130 952.44911 -2145.6185 0 -2082.8305 9249.3667
140 775.50812 -2133.4646 0 -2082.341 10142.823
150 1125.8457 -2156.0617 0 -2081.843 8870.345
160 1018.4386 -2148.4075 0 -2081.2693 9115.9973
170 737.50683 -2129.4222 0 -2080.8037 10346.825
180 1036.3469 -2148.6694 0 -2080.3506 9509.4469
190 1113.8353 -2153.223 0 -2079.796 9219.9928
200 842.24484 -2134.831 0 -2079.3079 10216.312
210 1007.8174 -2145.3132 0 -2078.8751 9470.2249
220 1116.9621 -2151.9951 0 -2078.362 8937.5115
230 943.57747 -2140.0845 0 -2077.8814 9533.2436
240 1061.1989 -2147.3991 0 -2077.442 8640.1615
250 1134.9069 -2151.7846 0 -2076.9685 7470.5651
260 881.6017 -2134.6307 0 -2076.5131 7713.1567
270 917.87994 -2136.6081 0 -2076.099 7594.1233
280 1134.9564 -2150.4455 0 -2075.6262 6546.6833
290 1026.3167 -2142.8053 0 -2075.1477 6881.9407
300 944.83879 -2137.0091 0 -2074.7228 7014.1062
310 1058.5066 -2144.067 0 -2074.2874 6085.4293
320 1011.6355 -2140.517 0 -2073.8273 6565.6081
330 974.20237 -2137.6147 0 -2073.3927 7465.353
340 1105.68 -2145.8452 0 -2072.9558 7515.4765
350 1091.9445 -2144.4929 0 -2072.509 7872.4918
360 973.83376 -2136.2821 0 -2072.0844 8650.2472
370 1082.9596 -2143.0606 0 -2071.669 8621.5034
380 1157.9999 -2147.5627 0 -2071.2243 8323.5185
390 1108.8423 -2143.9032 0 -2070.8054 8241.0198
400 1065.7314 -2140.6582 0 -2070.4024 6976.958
410 1002.2167 -2136.0663 0 -2069.9975 5764.672
420 896.70733 -2128.7006 0 -2069.5873 5224.7671
430 903.86559 -2128.7572 0 -2069.1719 5337.8117
440 1060.6237 -2138.6552 0 -2068.736 6234.4218
450 1083.9965 -2139.7419 0 -2068.2819 8108.0862
460 1141.1208 -2143.0867 0 -2067.861 9475.8904
470 1257.9232 -2150.3837 0 -2067.458 10087.527
480 1169.9266 -2144.1903 0 -2067.0657 10366.868
490 1115.7569 -2140.2485 0 -2066.6948 9448.5003
500 1143.7038 -2141.7054 0 -2066.3094 7827.1534
510 1055.8427 -2135.5213 0 -2065.9174 7033.1104
520 941.16538 -2127.5613 0 -2065.5171 7416.3974
530 1103.3404 -2137.8517 0 -2065.1166 7301.607
540 1147.1319 -2140.3078 0 -2064.6858 7754.8935
550 1016.1879 -2131.2686 0 -2064.2788 8412.5199
560 1091.4809 -2135.8396 0 -2063.8863 7716.8956
570 1182.7873 -2141.4497 0 -2063.4772 7163.8969
580 1051.5808 -2132.3961 0 -2063.0731 7196.303
590 1043.7375 -2131.4941 0 -2062.6881 7280.7432
600 1170.3062 -2139.4358 0 -2062.286 7574.5836
610 1103.4314 -2134.6159 0 -2061.8748 8194.456
620 1103.1773 -2134.2113 0 -2061.4869 8410.2541
630 1196.2077 -2139.9546 0 -2061.0974 8474.1447
640 1119.2107 -2134.4813 0 -2060.7 9036.5989
650 1113.1088 -2133.6991 0 -2060.32 8809.5911
660 1205.3406 -2139.3942 0 -2059.9349 8141.5129
670 1111.0326 -2132.7853 0 -2059.543 8284.4085
680 1063.0327 -2129.2373 0 -2059.1593 8891.8307
690 1235.8831 -2140.2437 0 -2058.771 9010.6431
700 1225.935 -2139.1932 0 -2058.3763 9230.453
710 1113.4419 -2131.4084 0 -2058.0073 9276.0392
720 1152.2677 -2133.597 0 -2057.6364 8791.3027
730 1167.0774 -2134.1882 0 -2057.2514 8193.2118
740 1071.0034 -2127.4646 0 -2056.8612 8101.8808
750 1108.8092 -2129.5742 0 -2056.4786 7862.632
760 1150.6385 -2131.9322 0 -2056.0791 8066.8845
770 1115.3955 -2129.2101 0 -2055.6803 8509.7915
780 1184.9667 -2133.4095 0 -2055.2933 8566.8251
790 1244.4845 -2136.9458 0 -2054.906 8626.146
800 1202.8808 -2133.8303 0 -2054.5332 8927.3039
810 1189.7164 -2132.6005 0 -2054.1712 8941.0149
820 1164.7827 -2130.5904 0 -2053.8049 9044.9503
830 1079.9178 -2124.6084 0 -2053.4173 9155.878
840 1217.0755 -2133.2703 0 -2053.0374 8748.1395
850 1267.2263 -2136.1831 0 -2052.6442 8754.8485
860 1191.498 -2130.8229 0 -2052.2762 9491.0002
870 1211.11 -2131.7523 0 -2051.9127 9917.7381
880 1270.6196 -2135.3119 0 -2051.5493 9454.4342
890 1166.5689 -2128.0825 0 -2051.1792 8957.3007
900 1134.2985 -2125.5918 0 -2050.8159 8391.7209
910 1184.6595 -2128.5311 0 -2050.4352 7959.5096
920 1125.8523 -2124.2602 0 -2050.041 8291.6609
930 1163.6727 -2126.3701 0 -2049.6577 8555.4499
940 1239.9357 -2131.0045 0 -2049.2646 8671.6106
950 1238.5946 -2130.5373 0 -2048.8859 9148.5125
960 1229.0254 -2129.5397 0 -2048.5191 9546.0265
970 1235.3379 -2129.5934 0 -2048.1567 9202.8923
980 1204.7062 -2127.2045 0 -2047.7871 9147.2135
990 1237.2369 -2128.9751 0 -2047.4131 9133.9513
1000 1328.5448 -2134.6343 0 -2047.053 8722.3314
Loop time of 3.66762 on 1 procs for 1000 steps with 511 atoms
Pair time (%) = 3.58776 (97.8225)
Neigh time (%) = 0.033493 (0.913209)
Comm time (%) = 0.0132239 (0.360558)
Outpt time (%) = 0.00147486 (0.0402129)
Other time (%) = 0.0316696 (0.863492)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 13828 ave 13828 max 13828 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13828
Ave neighs/atom = 27.0607
Neighbor list builds = 36
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
Memory usage per processor = 3.42595 Mbytes
Step Temp PotEng pe Press press
1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314
1010 1328.5448 -2212.9298 -2212.9298 5706.5497 -5706.5497
1016 1328.5448 -2213.2943 -2213.2943 5740.2816 -5740.2816
Loop time of 0.0634201 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314
1010 1462.156 -2112.018 -2112.018 12059.159 -12059.159
1020 1740.0517 -2107.9091 -2107.9091 14559.725 -14559.725
1030 1715.1602 -2102.2518 -2102.2518 14347.184 -14347.184
1040 1765.9735 -2099.9711 -2099.9711 14914.942 -14914.942
1050 1757.1389 -2097.1242 -2097.1242 15020.254 -15020.254
1060 1755.6841 -2094.1832 -2094.1832 14332.689 -14332.689
1070 1823.8612 -2095.7465 -2095.7465 16132.332 -16132.332
1080 1805.3462 -2096.1059 -2096.1059 15711.76 -15711.76
1090 1810.02 -2096.7672 -2096.7672 14823.363 -14823.363
1100 1779.0146 -2095.3911 -2095.3911 14508.043 -14508.043
Loop time of 0.390754 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1000 1779.0146 -2095.3911 -2095.3911 14508.043 -14508.043
1010 1710.8709 -2090.8658 -2090.8658 14235.104 -14235.104
1020 1753.7138 -2093.6409 -2093.6409 12602.819 -12602.819
1030 1707.2548 -2090.5163 -2090.5163 12081.406 -12081.406
1040 1628.6984 -2085.2471 -2085.2471 11680.813 -11680.813
1050 1627.3751 -2085.0194 -2085.0194 10732.414 -10732.414
1060 1695.3446 -2089.3593 -2089.3593 11067.738 -11067.738
1070 1669.4055 -2087.5128 -2087.5128 12082.9 -12082.9
1080 1687.0077 -2088.5544 -2088.5544 12044.068 -12044.068
1090 1705.5334 -2089.6547 -2089.6547 12002.045 -12002.045
1100 1717.9863 -2090.375 -2090.375 11576.416 -11576.416
Loop time of 0.404231 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1100 1717.9863 -2090.375 -2090.375 11576.416 -11576.416
1110 1717.9863 -2212.195 -2212.195 8304.9451 -8304.9451
1117 1717.9863 -2213.2622 -2213.2622 8409.3719 -8409.3719
Loop time of 0.0675159 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1100 1717.9863 -2088.7287 -2088.7287 13512.098 -13512.098
1110 1764.8885 -2091.7441 -2091.7441 13067.322 -13067.322
1120 1716.4406 -2088.4858 -2088.4858 13844.698 -13844.698
1130 1680.9848 -2086.0621 -2086.0621 14114.704 -14114.704
1140 1735.7936 -2089.5796 -2089.5796 13146.532 -13146.532
1150 1690.6413 -2086.5054 -2086.5054 11807.369 -11807.369
1160 1688.3365 -2086.2446 -2086.2446 11872.678 -11872.678
1170 1774.7475 -2091.8426 -2091.8426 12738.266 -12738.266
1180 1749.8048 -2090.1387 -2090.1387 13339.506 -13339.506
1190 1669.8108 -2084.7806 -2084.7806 14259.456 -14259.456
1200 1801.5959 -2093.3859 -2093.3859 14012.408 -14012.408
Loop time of 0.402963 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1200 1801.5959 -2093.3859 -2093.3859 14012.408 -14012.408
1210 1801.5959 -2212.7662 -2212.7662 8945.4082 -8945.4082
1217 1801.5959 -2213.3072 -2213.3072 8992.0023 -8992.0023
Loop time of 0.0754712 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1200 1801.5959 -2093.1442 -2093.1442 13989.369 -13989.369
1210 1949.5918 -2102.9271 -2102.9271 13441.763 -13441.763
1220 1616.8539 -2081.0121 -2081.0121 14495.885 -14495.885
1230 1722.3 -2087.8971 -2087.8971 13393.32 -13393.32
1240 1855.5707 -2096.6317 -2096.6317 11297.733 -11297.733
1250 1503.6073 -2073.3518 -2073.3518 11591.136 -11591.136
1260 1539.0998 -2075.5048 -2075.5048 11229.569 -11229.569
1270 1853.2995 -2096.0197 -2096.0197 10824.946 -10824.946
1280 1660.7503 -2083.2021 -2083.2021 12793.637 -12793.637
1290 1649.6309 -2082.3267 -2082.3267 15227.205 -15227.205
1300 2054.767 -2108.9659 -2108.9659 14846.01 -14846.01
Loop time of 0.400324 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1300 2054.767 -2108.9659 -2108.9659 14846.01 -14846.01
1310 2054.767 -2212.7212 -2212.7212 10716.382 -10716.382
1317 2054.767 -2213.2802 -2213.2802 10730.161 -10730.161
Loop time of 0.0671589 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1300 2054.767 -2108.9659 -2108.9659 14846.01 -14846.01
1310 1814.6999 -2090.7412 -2090.7412 14067.302 -14067.302
1320 1834.0997 -2093.017 -2093.017 14816.67 -14816.67
1330 1777.4419 -2091.5435 -2091.5435 15045.939 -15045.939
1340 1743.5598 -2087.8103 -2087.8103 14456.201 -14456.201
1350 1781.9455 -2086.5902 -2086.5902 14591.219 -14591.219
1360 1838.3152 -2089.1087 -2089.1087 14004.967 -14004.967
1370 1732.3288 -2084.6331 -2084.6331 14013.899 -14013.899
1380 1857.8818 -2088.4505 -2088.4505 14001.005 -14001.005
1390 1797.5511 -2088.303 -2088.303 13461.451 -13461.451
1400 1740.7259 -2084.3749 -2084.3749 13165.433 -13165.433
Loop time of 0.403699 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1300 1740.7259 -2084.3749 -2084.3749 13165.433 -13165.433
1310 1818.1267 -2089.4512 -2089.4512 11962.593 -11962.593
1320 1767.2565 -2086.0791 -2086.0791 12385.21 -12385.21
1330 1703.6835 -2081.8431 -2081.8431 13268.069 -13268.069
1340 1794.412 -2087.752 -2087.752 13106.368 -13106.368
1350 1802.617 -2088.2531 -2088.2531 12264.6 -12264.6
1360 1681.0086 -2080.1854 -2080.1854 12388.62 -12388.62
1370 1757.2 -2085.1188 -2085.1188 11633.903 -11633.903
1380 1839.3472 -2090.4758 -2090.4758 11770.167 -11770.167
1390 1687.1014 -2080.392 -2080.392 13537.57 -13537.57
1400 1706.4294 -2081.5745 -2081.5745 14680.766 -14680.766
Loop time of 0.404895 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1400 1706.4294 -2081.5745 -2081.5745 14680.766 -14680.766
1410 1706.4294 -2212.4383 -2212.4383 8287.3975 -8287.3975
1419 1706.4294 -2213.299 -2213.299 8335.7496 -8335.7496
Loop time of 0.077667 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1400 1706.4294 -2081.5745 -2081.5745 14680.766 -14680.766
1410 1852.1739 -2091.094 -2091.094 14142.798 -14142.798
1420 1765.3202 -2085.3267 -2085.3267 14122.036 -14122.036
1430 1758.7407 -2084.8537 -2084.8537 13457.975 -13457.975
1440 1853.3595 -2091.0744 -2091.0744 12527.973 -12527.973
1450 1673.1963 -2079.1746 -2079.1746 12505.781 -12505.781
1460 1640.8978 -2076.9373 -2076.9373 13407.527 -13407.527
1470 1870.0825 -2091.9155 -2091.9155 12724.065 -12724.065
1480 1808.0351 -2087.7671 -2087.7671 13092.534 -13092.534
1490 1756.4969 -2084.3497 -2084.3497 13580.273 -13580.273
1500 1891.2823 -2093.2259 -2093.2259 12933.479 -12933.479
Loop time of 0.404468 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1500 1891.2823 -2093.2259 -2093.2259 12933.479 -12933.479
1510 1891.2823 -2212.6226 -2212.6226 9570.8903 -9570.8903
1517 1891.2823 -2213.2456 -2213.2456 9596.1238 -9596.1238
Loop time of 0.0756929 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1500 1891.2823 -2093.2259 -2093.2259 12933.479 -12933.479
1510 1835.2631 -2089.5942 -2089.5942 13415.389 -13415.389
1520 1646.9847 -2077.1988 -2077.1988 13814.828 -13814.828
1530 1732.2912 -2082.7436 -2082.7436 12424.251 -12424.251
1540 1798.0604 -2086.9775 -2086.9775 11491.927 -11491.927
1550 1681.6493 -2079.2035 -2079.2035 12088.065 -12088.065
1560 1736.0326 -2082.6691 -2082.6691 12023.853 -12023.853
1570 1806.9939 -2087.219 -2087.219 12426.51 -12426.51
1580 1802.2994 -2086.8465 -2086.8465 13017.499 -13017.499
1590 1726.1866 -2081.7764 -2081.7764 13989.517 -13989.517
1600 1741.2757 -2082.6913 -2082.6913 13518.735 -13518.735
Loop time of 0.404589 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1600 1741.2757 -2082.6913 -2082.6913 13518.735 -13518.735
1610 1741.2757 -2212.4447 -2212.4447 8592.7877 -8592.7877
1617 1741.2757 -2213.2663 -2213.2663 8574.6337 -8574.6337
Loop time of 0.068249 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1600 1741.2757 -2082.6913 -2082.6913 13518.735 -13518.735
1610 1841.6256 -2085.3721 -2085.3721 13529.294 -13529.294
1620 1770.4865 -2083.3926 -2083.3926 12931.819 -12931.819
1630 1840.0359 -2086.0291 -2086.0291 13047.81 -13047.81
1640 1763.4997 -2083.6234 -2083.6234 13453.063 -13453.063
1650 1773.0532 -2081.8219 -2081.8219 14538.312 -14538.312
1660 1864.6523 -2086.0648 -2086.0648 13880.139 -13880.139
1670 1813.469 -2086.9647 -2086.9647 12771.911 -12771.911
1680 1813.2704 -2087.8475 -2087.8475 13007.46 -13007.46
1690 1797.2015 -2087.6816 -2087.6816 12576.836 -12576.836
1700 1787.5585 -2086.8599 -2086.8599 13170.947 -13170.947
Loop time of 0.402136 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1600 1787.5585 -2086.8599 -2086.8599 13170.947 -13170.947
1610 1829.9392 -2089.6614 -2089.6614 12873.976 -12873.976
1620 1770.9987 -2085.782 -2085.782 12603.878 -12603.878
1630 1769.7194 -2085.6885 -2085.6885 12675.757 -12675.757
1640 1804.4617 -2087.9387 -2087.9387 11909.112 -11909.112
1650 1845.0542 -2090.6152 -2090.6152 11323.465 -11323.465
1660 1714.7599 -2082.0238 -2082.0238 11591.028 -11591.028
1670 1715.1014 -2081.9875 -2081.9875 11822.951 -11822.951
1680 1800.3552 -2087.4938 -2087.4938 11166.83 -11166.83
1690 1769.7408 -2085.3809 -2085.3809 11041.291 -11041.291
1700 1717.2259 -2081.821 -2081.821 10664.57 -10664.57
Loop time of 0.402911 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1700 1717.2259 -2081.821 -2081.821 10664.57 -10664.57
1710 1717.2259 -2212.2678 -2212.2678 8342.3238 -8342.3238
1720 1717.2259 -2213.297 -2213.297 8406.2448 -8406.2448
Loop time of 0.0955269 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1700 1717.2259 -2081.821 -2081.821 10664.57 -10664.57
1710 1743.8133 -2083.4464 -2083.4464 9706.2316 -9706.2316
1720 1681.4304 -2079.1638 -2079.1638 8887.0576 -8887.0576
1730 1677.0487 -2078.6549 -2078.6549 10339.609 -10339.609
1740 1761.6657 -2083.9668 -2083.9668 12108.072 -12108.072
1750 1821.5132 -2087.6798 -2087.6798 12398.659 -12398.659
1760 1813.4378 -2086.9936 -2086.9936 13621.541 -13621.541
1770 1859.9418 -2089.9793 -2089.9793 13832.32 -13832.32
1780 1902.6733 -2092.8262 -2092.8262 12741.85 -12741.85
1790 1777.7573 -2084.6752 -2084.6752 12733.876 -12733.876
1800 1759.7759 -2083.5632 -2083.5632 11518.244 -11518.244
Loop time of 0.40642 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1800 1759.7759 -2083.5632 -2083.5632 11518.244 -11518.244
1810 1759.7759 -2212.4609 -2212.4609 8636.5017 -8636.5017
1817 1759.7759 -2213.2622 -2213.2622 8693.2967 -8693.2967
Loop time of 0.073983 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1800 1759.7759 -2083.5632 -2083.5632 11518.244 -11518.244
1810 1713.6763 -2080.505 -2080.505 11629.843 -11629.843
1820 1748.0019 -2082.6881 -2082.6881 10783.194 -10783.194
1830 1718.3177 -2080.5936 -2080.5936 10018.325 -10018.325
1840 1712.1031 -2079.9958 -2079.9958 10658.074 -10658.074
1850 1796.9976 -2085.3763 -2085.3763 10902.847 -10902.847
1860 1787.2723 -2084.5357 -2084.5357 12658.523 -12658.523
1870 1807.6099 -2085.7216 -2085.7216 13496.273 -13496.273
1880 1839.2144 -2087.7006 -2087.7006 13003.035 -13003.035
1890 1790.8045 -2084.4499 -2084.4499 12919.257 -12919.257
1900 1791.5871 -2084.4645 -2084.4645 13234.953 -13234.953
Loop time of 0.403926 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1900 1791.5871 -2084.4645 -2084.4645 13234.953 -13234.953
1910 1791.5871 -2212.7757 -2212.7757 8910.5099 -8910.5099
1919 1791.5871 -2213.3111 -2213.3111 8926.8306 -8926.8306
Loop time of 0.0867412 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1900 1791.5871 -2084.4645 -2084.4645 13234.953 -13234.953
1910 1789.1364 -2084.2487 -2084.2487 12621.903 -12621.903
1920 1837.4285 -2087.4046 -2087.4046 11613.273 -11613.273
1930 1736.1297 -2080.6984 -2080.6984 11629.12 -11629.12
1940 1745.3899 -2081.2474 -2081.2474 11395.732 -11395.732
1950 1777.1823 -2083.2327 -2083.2327 11282.441 -11282.441
1960 1700.178 -2077.9973 -2077.9973 11489.25 -11489.25
1970 1844.7635 -2087.3391 -2087.3391 11392.242 -11392.242
1980 1889.6247 -2090.1558 -2090.1558 11991.154 -11991.154
1990 1753.3865 -2081.1232 -2081.1232 13054.536 -13054.536
2000 1773.077 -2082.3657 -2082.3657 13667.648 -13667.648
Loop time of 0.405285 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2000 1773.077 -2082.3657 -2082.3657 13667.648 -13667.648
2010 1773.077 -2211.7475 -2211.7475 8815.2705 -8815.2705
2020 1773.077 -2213.2329 -2213.2329 8785.1707 -8785.1707
Loop time of 0.082145 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2000 1773.077 -2082.3657 -2082.3657 13667.648 -13667.648
2010 1849.367 -2087.3195 -2087.3195 13879.051 -13879.051
2020 1812.1569 -2084.8311 -2084.8311 14323.507 -14323.507
2030 1782.7983 -2082.8808 -2082.8808 13913.758 -13913.758
2040 1848.7578 -2087.2317 -2087.2317 12552.798 -12552.798
2050 1734.9898 -2079.7365 -2079.7365 11743.507 -11743.507
2060 1709.2228 -2077.9961 -2077.9961 11388.177 -11388.177
2070 1752.7303 -2080.7225 -2080.7225 11256.4 -11256.4
2080 1721.3075 -2078.434 -2078.434 11124.173 -11124.173
2090 1773.981 -2081.6311 -2081.6311 10952.487 -10952.487
2100 1812.1601 -2083.8286 -2083.8286 12531.871 -12531.871
Loop time of 0.405641 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2100 1812.1601 -2083.8286 -2083.8286 12531.871 -12531.871
2110 1812.1601 -2212.0441 -2212.0441 8971.5229 -8971.5229
2118 1812.1601 -2213.2943 -2213.2943 9060.6668 -9060.6668
Loop time of 0.0775411 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2100 1812.1601 -2083.8286 -2083.8286 12531.871 -12531.871
2110 1761.5502 -2080.9808 -2080.9808 11972.792 -11972.792
2120 1870.8495 -2085.3568 -2085.3568 11716.801 -11716.801
2130 1719.0097 -2079.7529 -2079.7529 11932.749 -11932.749
2140 1801.1926 -2079.5349 -2079.5349 12935.822 -12935.822
2150 1862.6041 -2083.3992 -2083.3992 12012.01 -12012.01
2160 1742.3279 -2079.3558 -2079.3558 11881.792 -11881.792
2170 1809.2814 -2079.6923 -2079.6923 11538.932 -11538.932
2180 1768.7519 -2077.3459 -2077.3459 11040.22 -11040.22
2190 1873.0524 -2081.872 -2081.872 11599.45 -11599.45
2200 1707.1083 -2075.4599 -2075.4599 11548.603 -11548.603
Loop time of 0.408385 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2100 1707.1083 -2075.4599 -2075.4599 11548.603 -11548.603
2110 1751.4909 -2078.0146 -2078.0146 11251.028 -11251.028
2120 1831.5033 -2082.8182 -2082.8182 11637.424 -11637.424
2130 1804.8626 -2080.5772 -2080.5772 12860.714 -12860.714
2140 1817.5471 -2080.9249 -2080.9249 13490.632 -13490.632
2150 1898.3592 -2085.7653 -2085.7653 14600.839 -14600.839
2160 1911.9406 -2086.2509 -2086.2509 14845.974 -14845.974
2170 1895.837 -2084.9086 -2084.9086 14529.229 -14529.229
2180 1910.2111 -2085.7054 -2085.7054 13692.626 -13692.626
2190 1881.6302 -2083.8128 -2083.8128 13221.004 -13221.004
2200 1759.8017 -2075.8565 -2075.8565 12193.27 -12193.27
Loop time of 0.409004 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2200 1759.8017 -2075.8565 -2075.8565 12193.27 -12193.27
2210 1759.8017 -2212.3654 -2212.3654 8627.9991 -8627.9991
2219 1759.8017 -2213.2962 -2213.2962 8702.413 -8702.413
Loop time of 0.0866258 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2200 1759.8017 -2075.8565 -2075.8565 12193.27 -12193.27
2210 1750.5152 -2075.3113 -2075.3113 11067.143 -11067.143
2220 1747.7459 -2075.1173 -2075.1173 11059.609 -11059.609
2230 1798.1938 -2078.3828 -2078.3828 11562.467 -11562.467
2240 1812.6892 -2079.24 -2079.24 11731.971 -11731.971
2250 1819.8246 -2079.6291 -2079.6291 11759.996 -11759.996
2260 1786.7185 -2077.3555 -2077.3555 12193.57 -12193.57
2270 1856.439 -2081.8638 -2081.8638 13609.087 -13609.087
2280 1909.0098 -2085.2908 -2085.2908 14942.238 -14942.238
2290 1886.2232 -2083.8927 -2083.8927 15764.832 -15764.832
2300 1879.5383 -2083.7125 -2083.7125 15407.011 -15407.011
Loop time of 0.405272 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2300 1879.5383 -2083.7125 -2083.7125 15407.011 -15407.011
2310 1879.5383 -2212.2399 -2212.2399 9429.8438 -9429.8438
2318 1879.5383 -2213.2956 -2213.2956 9520.2708 -9520.2708
Loop time of 0.079875 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2300 1879.5383 -2083.7125 -2083.7125 15407.011 -15407.011
2310 1908.5883 -2086.082 -2086.082 13756.181 -13756.181
2320 1856.5067 -2083.3604 -2083.3604 12633.734 -12633.734
2330 1711.3379 -2074.6568 -2074.6568 11960.607 -11960.607
2340 1720.4767 -2076.1957 -2076.1957 11199.426 -11199.426
2350 1735.1585 -2078.1782 -2078.1782 11289.969 -11289.969
2360 1694.6178 -2076.5572 -2076.5572 11967.167 -11967.167
2370 1777.368 -2083.123 -2083.123 12247.815 -12247.815
2380 1832.5937 -2088.0086 -2088.0086 13598.035 -13598.035
2390 1816.4718 -2088.3217 -2088.3217 15035.235 -15035.235
2400 1864.1143 -2092.9351 -2092.9351 15169.086 -15169.086
Loop time of 0.406582 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2400 1864.1143 -2092.9351 -2092.9351 15169.086 -15169.086
2410 1864.1143 -2212.63 -2212.63 9366.19 -9366.19
2418 1864.1143 -2213.2895 -2213.2895 9417.9125 -9417.9125
Loop time of 0.081214 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2400 1864.1143 -2092.9351 -2092.9351 15169.086 -15169.086
2410 1861.9385 -2094.3538 -2094.3538 13990.334 -13990.334
2420 1764.1949 -2089.3838 -2089.3838 13467.565 -13467.565
2430 1720.6407 -2087.749 -2087.749 12674.016 -12674.016
2440 1711.0587 -2088.0818 -2088.0818 11591.218 -11591.218
2450 1686.976 -2087.2031 -2087.2031 11350.988 -11350.988
2460 1647.1616 -2085.0252 -2085.0252 11701.247 -11701.247
2470 1705.0788 -2089.0794 -2089.0794 11341.286 -11341.286
2480 1709.6101 -2089.4523 -2089.4523 11697.605 -11697.605
2490 1712.5229 -2089.6106 -2089.6106 12049.07 -12049.07
2500 1732.3761 -2090.7863 -2090.7863 12242.48 -12242.48
Loop time of 0.402004 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2500 1732.3761 -2090.7863 -2090.7863 12242.48 -12242.48
2510 1732.3761 -2212.6008 -2212.6008 8449.5887 -8449.5887
2516 1732.3761 -2213.2774 -2213.2774 8508.6435 -8508.6435
Loop time of 0.0685492 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2500 1732.3761 -2090.7863 -2090.7863 12242.48 -12242.48
2510 1743.776 -2091.3377 -2091.3377 12000.712 -12000.712
2520 1710.8705 -2088.9196 -2088.9196 11427.474 -11427.474
2530 1678.0815 -2086.4288 -2086.4288 12178.077 -12178.077
2540 1751.1032 -2090.827 -2090.827 12758.361 -12758.361
2550 1766.7879 -2091.3909 -2091.3909 12698.209 -12698.209
2560 1784.5762 -2092.1038 -2092.1038 13647.503 -13647.503
2570 1788.0648 -2091.8874 -2091.8874 14295.702 -14295.702
2580 1751.6628 -2089.0584 -2089.0584 14169.863 -14169.863
2590 1756.13 -2088.9184 -2088.9184 12579.225 -12579.225
2600 1737.0343 -2087.195 -2087.195 11031.342 -11031.342
Loop time of 0.402738 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2600 1737.0343 -2087.195 -2087.195 11031.342 -11031.342
2610 1737.0343 -2212.5061 -2212.5061 8489.5196 -8489.5196
2617 1737.0343 -2213.2888 -2213.2888 8541.0945 -8541.0945
Loop time of 0.0744178 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2600 1737.0343 -2087.195 -2087.195 11031.342 -11031.342
2610 1655.1804 -2081.2936 -2081.2936 10585.787 -10585.787
2620 1640.889 -2079.7426 -2079.7426 10706.705 -10706.705
2630 1672.8369 -2081.0973 -2081.0973 11559.394 -11559.394
2640 1760.3885 -2086.0112 -2086.0112 12692.658 -12692.658
2650 1843.9294 -2090.6487 -2090.6487 13272.397 -13272.397
2660 1805.5423 -2087.3532 -2087.3532 14096.709 -14096.709
2670 1829.97 -2088.3118 -2088.3118 14240.056 -14240.056
2680 1894.4515 -2092.0162 -2092.0162 13463.572 -13463.572
2690 1783.2132 -2084.2716 -2084.2716 13730.976 -13730.976
2700 1749.0096 -2081.6652 -2081.6652 12954.211 -12954.211
Loop time of 0.400859 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2700 1749.0096 -2081.6652 -2081.6652 12954.211 -12954.211
2710 1749.0096 -2212.2362 -2212.2362 8533.5925 -8533.5925
2718 1749.0096 -2213.2878 -2213.2878 8627.5327 -8627.5327
Loop time of 0.075546 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2700 1749.0096 -2081.6652 -2081.6652 12954.211 -12954.211
2710 1845.9017 -2087.6965 -2087.6965 12168.138 -12168.138
2720 1766.1135 -2082.1132 -2082.1132 12882.975 -12882.975
2730 1758.5764 -2081.3152 -2081.3152 12419.854 -12419.854
2740 1809.1576 -2084.3239 -2084.3239 11210.485 -11210.485
2750 1738.8604 -2079.3673 -2079.3673 11277.977 -11277.977
2760 1725.9773 -2078.1634 -2078.1634 11240.521 -11240.521
2770 1796.3233 -2082.3848 -2082.3848 12355.969 -12355.969
2780 1801.8691 -2082.3227 -2082.3227 13661.182 -13661.182
2790 1776.3536 -2080.2343 -2080.2343 13830.603 -13830.603
2800 1838.2377 -2083.9032 -2083.9032 14464.252 -14464.252
Loop time of 0.405727 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2800 1838.2377 -2083.9032 -2083.9032 14464.252 -14464.252
2810 1838.2377 -2212.3592 -2212.3592 9203.6485 -9203.6485
2818 1838.2377 -2213.3056 -2213.3056 9237.67 -9237.67
Loop time of 0.0812261 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2800 1838.2377 -2083.9032 -2083.9032 14464.252 -14464.252
2810 1941.553 -2090.3782 -2090.3782 14838.658 -14838.658
2820 1823.3802 -2082.3795 -2082.3795 15462.201 -15462.201
2830 1861.401 -2084.7776 -2084.7776 14630.948 -14630.948
2840 1891.1093 -2086.7032 -2086.7032 13966.486 -13966.486
2850 1796.1949 -2080.4996 -2080.4996 13956.535 -13956.535
2860 1802.7253 -2081.0102 -2081.0102 13172.075 -13172.075
2870 1803.0856 -2081.1187 -2081.1187 12239.495 -12239.495
2880 1727.1638 -2076.1779 -2076.1779 11681.237 -11681.237
2890 1722.3988 -2075.8565 -2075.8565 12328.141 -12328.141
2900 1806.1978 -2081.2824 -2081.2824 13065.429 -13065.429
Loop time of 0.40598 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2900 1806.1978 -2081.2824 -2081.2824 13065.429 -13065.429
2910 1806.1978 -2212.4871 -2212.4871 8959.1091 -8959.1091
2916 1806.1978 -2213.2629 -2213.2629 9015.4574 -9015.4574
Loop time of 0.0678031 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2900 1806.1978 -2077.8568 -2077.8568 12308.589 -12308.589
2910 1791.7385 -2076.7736 -2076.7736 12469.129 -12469.129
2920 1791.3984 -2076.5962 -2076.5962 13297.507 -13297.507
2930 1844.8182 -2079.9495 -2079.9495 13985.151 -13985.151
2940 1908.9527 -2084.052 -2084.052 13748.147 -13748.147
2950 1899.993 -2083.4712 -2083.4712 13308.121 -13308.121
2960 1822.2047 -2078.4744 -2078.4744 12739.162 -12739.162
2970 1850.3912 -2080.543 -2080.543 12022.412 -12022.412
2980 1895.7825 -2083.8558 -2083.8558 11350.311 -11350.311
2990 1829.1839 -2079.9422 -2079.9422 11821.304 -11821.304
3000 1766.2276 -2076.3558 -2076.3558 11566.558 -11566.558
Loop time of 0.406512 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
3000 1766.2276 -2076.3558 -2076.3558 11566.558 -11566.558
3019 1766.2276 -2213.2905 -2213.2905 8744.4063 -8744.4063
Loop time of 0.082212 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
3000 1766.2276 -2076.3558 -2076.3558 11566.558 -11566.558
Loop time of 11.7175 on 1 procs for 19 steps with 511 atoms
PRD stats:
Dephase time (%) = 1.60497 (13.6973)
Dynamics time (%) = 8.09033 (69.0452)
Quench time (%) = 1.54516 (13.1868)
Other time (%) = 0.252645 (2.15615)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1019 ave 1019 max 1019 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 13370 ave 13370 max 13370 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13370
Ave neighs/atom = 26.1644
Neighbor list builds = 94
Dangerous builds = 0

View File

@ -0,0 +1,707 @@
LAMMPS (7 Jul 2009)
Processor partition = 2
# 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
units metal
atom_style atomic
atom_modify map array
boundary p p p
# 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 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 $t $t 0.1
fix 1 all nvt 1800 $t 0.1
fix 1 all nvt 1800 1800 0.1
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 1802.5039 -2211.666 0 -2092.8401 12351.692
10 996.01982 -2158.3093 0 -2092.649 14285.475
20 590.09913 -2131.1531 0 -2092.2521 12113.963
30 1033.0127 -2159.2522 0 -2091.1533 6860.4302
40 724.79391 -2137.2804 0 -2089.5001 5999.6994
50 489.56136 -2120.8066 0 -2088.5334 6402.8763
60 958.83906 -2150.7435 0 -2087.5342 5673.9885
70 902.28624 -2145.9249 0 -2086.4438 8155.0307
80 786.74302 -2137.6131 0 -2085.7489 11166.118
90 1220.4944 -2165.5516 0 -2085.0934 11051.812
100 1049.0581 -2153.5727 0 -2084.4159 11655.019
110 812.76883 -2137.4955 0 -2083.9156 11493.155
120 1077.5134 -2154.4444 0 -2083.4118 9262.416
130 952.44911 -2145.6185 0 -2082.8305 9249.3667
140 775.50812 -2133.4646 0 -2082.341 10142.823
150 1125.8457 -2156.0617 0 -2081.843 8870.345
160 1018.4386 -2148.4075 0 -2081.2693 9115.9973
170 737.50683 -2129.4222 0 -2080.8037 10346.825
180 1036.3469 -2148.6694 0 -2080.3506 9509.4469
190 1113.8353 -2153.223 0 -2079.796 9219.9928
200 842.24484 -2134.831 0 -2079.3079 10216.312
210 1007.8174 -2145.3132 0 -2078.8751 9470.2249
220 1116.9621 -2151.9951 0 -2078.362 8937.5115
230 943.57747 -2140.0845 0 -2077.8814 9533.2436
240 1061.1989 -2147.3991 0 -2077.442 8640.1615
250 1134.9069 -2151.7846 0 -2076.9685 7470.5651
260 881.6017 -2134.6307 0 -2076.5131 7713.1567
270 917.87994 -2136.6081 0 -2076.099 7594.1233
280 1134.9564 -2150.4455 0 -2075.6262 6546.6833
290 1026.3167 -2142.8053 0 -2075.1477 6881.9407
300 944.83879 -2137.0091 0 -2074.7228 7014.1062
310 1058.5066 -2144.067 0 -2074.2874 6085.4293
320 1011.6355 -2140.517 0 -2073.8273 6565.6081
330 974.20237 -2137.6147 0 -2073.3927 7465.353
340 1105.68 -2145.8452 0 -2072.9558 7515.4765
350 1091.9445 -2144.4929 0 -2072.509 7872.4918
360 973.83376 -2136.2821 0 -2072.0844 8650.2472
370 1082.9596 -2143.0606 0 -2071.669 8621.5034
380 1157.9999 -2147.5627 0 -2071.2243 8323.5185
390 1108.8423 -2143.9032 0 -2070.8054 8241.0198
400 1065.7314 -2140.6582 0 -2070.4024 6976.958
410 1002.2167 -2136.0663 0 -2069.9975 5764.672
420 896.70733 -2128.7006 0 -2069.5873 5224.7671
430 903.86559 -2128.7572 0 -2069.1719 5337.8117
440 1060.6237 -2138.6552 0 -2068.736 6234.4218
450 1083.9965 -2139.7419 0 -2068.2819 8108.0862
460 1141.1208 -2143.0867 0 -2067.861 9475.8904
470 1257.9232 -2150.3837 0 -2067.458 10087.527
480 1169.9266 -2144.1903 0 -2067.0657 10366.868
490 1115.7569 -2140.2485 0 -2066.6948 9448.5003
500 1143.7038 -2141.7054 0 -2066.3094 7827.1534
510 1055.8427 -2135.5213 0 -2065.9174 7033.1104
520 941.16538 -2127.5613 0 -2065.5171 7416.3974
530 1103.3404 -2137.8517 0 -2065.1166 7301.607
540 1147.1319 -2140.3078 0 -2064.6858 7754.8935
550 1016.1879 -2131.2686 0 -2064.2788 8412.5199
560 1091.4809 -2135.8396 0 -2063.8863 7716.8956
570 1182.7873 -2141.4497 0 -2063.4772 7163.8969
580 1051.5808 -2132.3961 0 -2063.0731 7196.303
590 1043.7375 -2131.4941 0 -2062.6881 7280.7432
600 1170.3062 -2139.4358 0 -2062.286 7574.5836
610 1103.4314 -2134.6159 0 -2061.8748 8194.456
620 1103.1773 -2134.2113 0 -2061.4869 8410.2541
630 1196.2077 -2139.9546 0 -2061.0974 8474.1447
640 1119.2107 -2134.4813 0 -2060.7 9036.5989
650 1113.1088 -2133.6991 0 -2060.32 8809.5911
660 1205.3406 -2139.3942 0 -2059.9349 8141.5129
670 1111.0326 -2132.7853 0 -2059.543 8284.4085
680 1063.0327 -2129.2373 0 -2059.1593 8891.8307
690 1235.8831 -2140.2437 0 -2058.771 9010.6431
700 1225.935 -2139.1932 0 -2058.3763 9230.453
710 1113.4419 -2131.4084 0 -2058.0073 9276.0392
720 1152.2677 -2133.597 0 -2057.6364 8791.3027
730 1167.0774 -2134.1882 0 -2057.2514 8193.2118
740 1071.0034 -2127.4646 0 -2056.8612 8101.8808
750 1108.8092 -2129.5742 0 -2056.4786 7862.632
760 1150.6385 -2131.9322 0 -2056.0791 8066.8845
770 1115.3955 -2129.2101 0 -2055.6803 8509.7915
780 1184.9667 -2133.4095 0 -2055.2933 8566.8251
790 1244.4845 -2136.9458 0 -2054.906 8626.146
800 1202.8808 -2133.8303 0 -2054.5332 8927.3039
810 1189.7164 -2132.6005 0 -2054.1712 8941.0149
820 1164.7827 -2130.5904 0 -2053.8049 9044.9503
830 1079.9178 -2124.6084 0 -2053.4173 9155.878
840 1217.0755 -2133.2703 0 -2053.0374 8748.1395
850 1267.2263 -2136.1831 0 -2052.6442 8754.8485
860 1191.498 -2130.8229 0 -2052.2762 9491.0002
870 1211.11 -2131.7523 0 -2051.9127 9917.7381
880 1270.6196 -2135.3119 0 -2051.5493 9454.4342
890 1166.5689 -2128.0825 0 -2051.1792 8957.3007
900 1134.2985 -2125.5918 0 -2050.8159 8391.7209
910 1184.6595 -2128.5311 0 -2050.4352 7959.5096
920 1125.8523 -2124.2602 0 -2050.041 8291.6609
930 1163.6727 -2126.3701 0 -2049.6577 8555.4499
940 1239.9357 -2131.0045 0 -2049.2646 8671.6106
950 1238.5946 -2130.5373 0 -2048.8859 9148.5125
960 1229.0254 -2129.5397 0 -2048.5191 9546.0265
970 1235.3379 -2129.5934 0 -2048.1567 9202.8923
980 1204.7062 -2127.2045 0 -2047.7871 9147.2135
990 1237.2369 -2128.9751 0 -2047.4131 9133.9513
1000 1328.5448 -2134.6343 0 -2047.053 8722.3314
Loop time of 3.66003 on 1 procs for 1000 steps with 511 atoms
Pair time (%) = 3.58037 (97.8237)
Neigh time (%) = 0.033457 (0.91412)
Comm time (%) = 0.0131898 (0.360374)
Outpt time (%) = 0.00144982 (0.0396124)
Other time (%) = 0.0315549 (0.862151)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 13828 ave 13828 max 13828 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13828
Ave neighs/atom = 27.0607
Neighbor list builds = 36
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
Memory usage per processor = 3.42595 Mbytes
Step Temp PotEng pe Press press
1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314
1010 1328.5448 -2212.9298 -2212.9298 5706.5497 -5706.5497
1016 1328.5448 -2213.2943 -2213.2943 5740.2816 -5740.2816
Loop time of 0.0633771 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314
1010 1551.2855 -2117.9099 -2117.9099 12546.672 -12546.672
1020 1665.3166 -2108.8895 -2108.8895 13772.765 -13772.765
1030 1840.6061 -2111.5256 -2111.5256 15068.816 -15068.816
1040 1731.2115 -2106.9828 -2106.9828 14894.323 -14894.323
1050 1769.4879 -2104.9651 -2104.9651 15665.195 -15665.195
1060 1702.0572 -2098.4743 -2098.4743 16064.27 -16064.27
1070 1788.9413 -2097.721 -2097.721 16752.035 -16752.035
1080 1781.4124 -2096.4767 -2096.4767 15516.127 -15516.127
1090 1786.8296 -2095.597 -2095.597 14705.583 -14705.583
1100 1706.3259 -2089.3909 -2089.3909 14474.69 -14474.69
Loop time of 0.389111 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1000 1706.3259 -2089.3909 -2089.3909 14474.69 -14474.69
1010 1718.1047 -2090.1016 -2090.1016 13410.786 -13410.786
1020 1761.8751 -2092.9213 -2092.9213 12872.48 -12872.48
1030 1691.0359 -2088.1898 -2088.1898 13435.931 -13435.931
1040 1645.4908 -2085.0808 -2085.0808 13867.035 -13867.035
1050 1776.5264 -2093.6204 -2093.6204 12668.091 -12668.091
1060 1747.6565 -2091.648 -2091.648 13353.363 -13353.363
1070 1660.8475 -2085.855 -2085.855 13428.695 -13428.695
1080 1694.828 -2087.9862 -2087.9862 13133.99 -13133.99
1090 1775.4253 -2093.212 -2093.212 12814.675 -12814.675
1100 1671.8616 -2086.3029 -2086.3029 13610.698 -13610.698
Loop time of 0.402879 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1100 1671.8616 -2086.3029 -2086.3029 13610.698 -13610.698
1110 1671.8616 -2212.6382 -2212.6382 8032.5831 -8032.5831
1116 1671.8616 -2213.2762 -2213.2762 8092.734 -8092.734
Loop time of 0.0687859 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1100 1671.8616 -2088.7287 -2088.7287 13195.311 -13195.311
1110 1714.6411 -2091.464 -2091.464 12527.512 -12527.512
1120 1667.9881 -2088.2828 -2088.2828 13012.364 -13012.364
1130 1651.2917 -2087.057 -2087.057 13310.41 -13310.41
1140 1695.339 -2089.8245 -2089.8245 12854.411 -12854.411
1150 1689.655 -2089.3232 -2089.3232 12904.135 -12904.135
1160 1683.1136 -2088.771 -2088.771 13693.677 -13693.677
1170 1711.9551 -2090.5471 -2090.5471 14211.326 -14211.326
1180 1759.7712 -2093.611 -2093.611 14127.767 -14127.767
1190 1709.3447 -2090.1929 -2090.1929 14806.283 -14806.283
1200 1812.1996 -2096.9141 -2096.9141 14257.721 -14257.721
Loop time of 0.396506 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1200 1812.1996 -2096.9141 -2096.9141 14257.721 -14257.721
1210 1812.1996 -2212.76 -2212.76 9029.5726 -9029.5726
1217 1812.1996 -2213.3112 -2213.3112 9059.5958 -9059.5958
Loop time of 0.0734172 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1200 1812.1996 -2093.1442 -2093.1442 14062.195 -14062.195
1210 1949.2068 -2102.223 -2102.223 13354.135 -13354.135
1220 1570.2386 -2077.2617 -2077.2617 14591.925 -14591.925
1230 1648.3453 -2082.3087 -2082.3087 13183.94 -13183.94
1240 1849.8195 -2095.4882 -2095.4882 10672.219 -10672.219
1250 1501.89 -2072.4466 -2072.4466 10774.304 -10774.304
1260 1510.5253 -2072.8115 -2072.8115 11444.738 -11444.738
1270 1877.2702 -2096.7798 -2096.7798 11044.592 -11044.592
1280 1700.6244 -2085.0169 -2085.0169 14019.144 -14019.144
1290 1703.9066 -2085.1262 -2085.1262 16626.683 -16626.683
1300 2115.7452 -2112.2579 -2112.2579 16855.05 -16855.05
Loop time of 0.4012 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1300 2115.7452 -2112.2579 -2112.2579 16855.05 -16855.05
1310 2115.7452 -2212.785 -2212.785 11109.54 -11109.54
1317 2115.7452 -2213.3156 -2213.3156 11145.69 -11145.69
Loop time of 0.078444 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1300 2115.7452 -2112.2579 -2112.2579 16855.05 -16855.05
1310 1838.8787 -2092.4652 -2092.4652 14684.936 -14684.936
1320 1787.7687 -2091.7011 -2091.7011 14553.105 -14553.105
1330 1843.2761 -2094.5936 -2094.5936 14190.824 -14190.824
1340 1744.4737 -2090.9418 -2090.9418 14371.085 -14371.085
1350 1831.2387 -2093.0039 -2093.0039 14782.936 -14782.936
1360 1842.259 -2095.8141 -2095.8141 14082.75 -14082.75
1370 1701.8859 -2089.335 -2089.335 13213.421 -13213.421
1380 1796.4924 -2089.0685 -2089.0685 13350.16 -13350.16
1390 1819.7284 -2090.3619 -2090.3619 13694.599 -13694.599
1400 1810.0905 -2091.0357 -2091.0357 12532.715 -12532.715
Loop time of 0.404607 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1300 1810.0905 -2091.0357 -2091.0357 12532.715 -12532.715
1310 1779.1932 -2089.0059 -2089.0059 11332.896 -11332.896
1320 1710.0984 -2084.4257 -2084.4257 10540.708 -10540.708
1330 1658.7234 -2080.9541 -2080.9541 9974.4758 -9974.4758
1340 1663.5306 -2081.1229 -2081.1229 10808.934 -10808.934
1350 1735.6253 -2085.7168 -2085.7168 11319.547 -11319.547
1360 1726.7343 -2084.9955 -2084.9955 11615.836 -11615.836
1370 1704.0004 -2083.3705 -2083.3705 11503.878 -11503.878
1380 1746.5882 -2086.0546 -2086.0546 11192.62 -11192.62
1390 1798.2542 -2089.3634 -2089.3634 12189.133 -12189.133
1400 1780.889 -2088.1639 -2088.1639 13038.302 -13038.302
Loop time of 0.403747 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1400 1780.889 -2088.1639 -2088.1639 13038.302 -13038.302
1410 1780.889 -2212.2935 -2212.2935 8752.9576 -8752.9576
1417 1780.889 -2213.2682 -2213.2682 8844.1547 -8844.1547
Loop time of 0.071816 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1400 1780.889 -2088.1639 -2088.1639 13038.302 -13038.302
1410 1763.8717 -2086.9948 -2086.9948 13065.537 -13065.537
1420 1826.7279 -2091.113 -2091.113 12557.3 -12557.3
1430 1753.0423 -2086.2366 -2086.2366 12628.789 -12628.789
1440 1716.9811 -2083.8104 -2083.8104 12041.614 -12041.614
1450 1774.6751 -2087.5422 -2087.5422 11290.522 -11290.522
1460 1722.7016 -2084.0322 -2084.0322 11875.785 -11875.785
1470 1694.016 -2082.043 -2082.043 12030.531 -12030.531
1480 1710.2403 -2082.9692 -2082.9692 12215.477 -12215.477
1490 1811.728 -2089.5327 -2089.5327 11865.161 -11865.161
1500 1790.8776 -2088.0855 -2088.0855 12032.121 -12032.121
Loop time of 0.404025 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1500 1790.8776 -2088.0855 -2088.0855 12032.121 -12032.121
1510 1790.8776 -2212.5037 -2212.5037 8853.3168 -8853.3168
1519 1790.8776 -2213.3033 -2213.3033 8911.117 -8911.117
Loop time of 0.087126 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1500 1790.8776 -2093.2259 -2093.2259 12243.893 -12243.893
1510 1696.1353 -2086.9252 -2086.9252 11733.266 -11733.266
1520 1684.9884 -2086.0777 -2086.0777 11832.58 -11832.58
1530 1752.9913 -2090.4153 -2090.4153 11677.906 -11677.906
1540 1736.3514 -2089.1924 -2089.1924 10345.901 -10345.901
1550 1619.9489 -2081.3762 -2081.3762 10289.047 -10289.047
1560 1645.5236 -2082.8518 -2082.8518 9976.2929 -9976.2929
1570 1732.1448 -2088.3314 -2088.3314 9436.1194 -9436.1194
1580 1658.8984 -2083.2783 -2083.2783 10707.107 -10707.107
1590 1696.2313 -2085.523 -2085.523 11934.184 -11934.184
1600 1759.0568 -2089.4513 -2089.4513 12186.75 -12186.75
Loop time of 0.400537 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1600 1759.0568 -2089.4513 -2089.4513 12186.75 -12186.75
1610 1759.0568 -2212.1107 -2212.1107 8645.8852 -8645.8852
1620 1759.0568 -2213.2686 -2213.2686 8690.0731 -8690.0731
Loop time of 0.0888629 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1600 1759.0568 -2089.4513 -2089.4513 12186.75 -12186.75
1610 1832.6949 -2084.4961 -2084.4961 15037.527 -15037.527
1620 1758.2986 -2081.6797 -2081.6797 14034.624 -14034.624
1630 1836.884 -2084.0847 -2084.0847 13882.914 -13882.914
1640 1717.177 -2078.5924 -2078.5924 14891.055 -14891.055
1650 1815.9129 -2079.6003 -2079.6003 14957.581 -14957.581
1660 1856.8861 -2083.35 -2083.35 14873.271 -14873.271
1670 1869.73 -2087.98 -2087.98 14181.272 -14181.272
1680 1762.892 -2085.5617 -2085.5617 13314.825 -13314.825
1690 1751.8969 -2082.3664 -2082.3664 14373.972 -14373.972
1700 1793.9945 -2081.9412 -2081.9412 13890.812 -13890.812
Loop time of 0.408175 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1600 1793.9945 -2081.9412 -2081.9412 13890.812 -13890.812
1610 1816.5531 -2083.4118 -2083.4118 13070.692 -13070.692
1620 1770.7934 -2080.3843 -2080.3843 12933.718 -12933.718
1630 1787.1107 -2081.4342 -2081.4342 12996.65 -12996.65
1640 1817.9861 -2083.4521 -2083.4521 13224.165 -13224.165
1650 1768.8444 -2080.1886 -2080.1886 14027.694 -14027.694
1660 1846.802 -2085.3191 -2085.3191 13054.104 -13054.104
1670 1818.5801 -2083.4824 -2083.4824 12761.367 -12761.367
1680 1747.3118 -2078.8008 -2078.8008 12743.745 -12743.745
1690 1799.42 -2082.2212 -2082.2212 12733.565 -12733.565
1700 1829.0663 -2084.1605 -2084.1605 13624.945 -13624.945
Loop time of 0.405981 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1700 1829.0663 -2084.1605 -2084.1605 13624.945 -13624.945
1710 1829.0663 -2212.6518 -2212.6518 9107.8041 -9107.8041
1717 1829.0663 -2213.3036 -2213.3036 9175.3 -9175.3
Loop time of 0.0729899 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1700 1829.0663 -2084.1605 -2084.1605 13624.945 -13624.945
1710 1779.5524 -2080.8994 -2080.8994 14128.185 -14128.185
1720 1827.7823 -2084.0764 -2084.0764 14610.742 -14610.742
1730 1888.0371 -2088.0924 -2088.0924 14596.967 -14596.967
1740 1796.6692 -2082.1525 -2082.1525 15178.036 -15178.036
1750 1822.4967 -2083.9417 -2083.9417 13945.827 -13945.827
1760 1829.4949 -2084.4776 -2084.4776 12874.04 -12874.04
1770 1814.8754 -2083.6 -2083.6 12614.285 -12614.285
1780 1765.9084 -2080.4333 -2080.4333 13078.099 -13078.099
1790 1789.7561 -2082.0285 -2082.0285 14554.229 -14554.229
1800 1829.1775 -2084.635 -2084.635 13805.939 -13805.939
Loop time of 0.403329 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1800 1829.1775 -2084.635 -2084.635 13805.939 -13805.939
1810 1829.1775 -2212.3837 -2212.3837 9102.0595 -9102.0595
1819 1829.1775 -2213.3066 -2213.3066 9177.2688 -9177.2688
Loop time of 0.081887 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1800 1829.1775 -2084.635 -2084.635 13805.939 -13805.939
1810 1777.6043 -2081.256 -2081.256 12463.518 -12463.518
1820 1752.5175 -2079.5914 -2079.5914 12261.057 -12261.057
1830 1822.6684 -2084.1824 -2084.1824 12800.802 -12800.802
1840 1818.7615 -2083.9013 -2083.9013 14246.534 -14246.534
1850 1819.5415 -2083.9648 -2083.9648 14737.968 -14737.968
1860 1846.0354 -2085.7448 -2085.7448 13876.282 -13876.282
1870 1836.188 -2085.1821 -2085.1821 13451.13 -13451.13
1880 1740.2796 -2078.9273 -2078.9273 13479.681 -13479.681
1890 1822.1093 -2084.357 -2084.357 12947.829 -12947.829
1900 1839.3254 -2085.5285 -2085.5285 13682.582 -13682.582
Loop time of 0.403207 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1900 1839.3254 -2085.5285 -2085.5285 13682.582 -13682.582
1910 1839.3254 -2212.5066 -2212.5066 9226.4443 -9226.4443
1920 1839.3254 -2213.3139 -2213.3139 9246.9668 -9246.9668
Loop time of 0.0949988 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1900 1839.3254 -2085.5285 -2085.5285 13682.582 -13682.582
1910 1760.5454 -2080.3881 -2080.3881 13962.901 -13962.901
1920 1766.8442 -2080.8185 -2080.8185 13558.424 -13558.424
1930 1812.0377 -2083.78 -2083.78 14118.942 -14118.942
1940 1782.0631 -2081.7843 -2081.7843 14045.251 -14045.251
1950 1795.5227 -2082.6404 -2082.6404 13504.019 -13504.019
1960 1851.5714 -2086.3229 -2086.3229 12292.182 -12292.182
1970 1769.9723 -2080.9597 -2080.9597 12751.544 -12751.544
1980 1751.4323 -2079.7264 -2079.7264 13959.012 -13959.012
1990 1852.2652 -2086.3356 -2086.3356 14510.278 -14510.278
2000 1848.057 -2086.0639 -2086.0639 14799.833 -14799.833
Loop time of 0.405777 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2000 1848.057 -2086.0639 -2086.0639 14799.833 -14799.833
2010 1848.057 -2212.5692 -2212.5692 9241.8134 -9241.8134
2020 1848.057 -2213.3181 -2213.3181 9311.1322 -9311.1322
Loop time of 0.09516 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2000 1848.057 -2082.3657 -2082.3657 14182.615 -14182.615
2010 1850.2978 -2082.5939 -2082.5939 13998.468 -13998.468
2020 1821.926 -2080.85 -2080.85 14517.059 -14517.059
2030 1861.0699 -2083.5936 -2083.5936 13976.878 -13976.878
2040 1856.7795 -2083.5295 -2083.5295 13644.33 -13644.33
2050 1777.6702 -2078.5657 -2078.5657 13475.682 -13475.682
2060 1744.0264 -2076.5487 -2076.5487 12488.433 -12488.433
2070 1794.1616 -2079.9962 -2079.9962 11607.652 -11607.652
2080 1806.1957 -2080.8953 -2080.8953 11574.441 -11574.441
2090 1849.1478 -2083.8567 -2083.8567 12488.614 -12488.614
2100 1840.3571 -2083.4596 -2083.4596 13358.871 -13358.871
Loop time of 0.405069 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2100 1840.3571 -2083.4596 -2083.4596 13358.871 -13358.871
2110 1840.3571 -2212.0031 -2212.0031 9154.4944 -9154.4944
2118 1840.3571 -2213.2497 -2213.2497 9248.4884 -9248.4884
Loop time of 0.078826 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2100 1840.3571 -2083.4596 -2083.4596 13358.871 -13358.871
2110 1826.6272 -2086.1289 -2086.1289 12675.078 -12675.078
2120 1674.4237 -2078.0255 -2078.0255 12593.454 -12593.454
2130 1839.9408 -2080.8007 -2080.8007 12862.402 -12862.402
2140 1789.9998 -2080.299 -2080.299 12522.261 -12522.261
2150 1839.1192 -2083.0369 -2083.0369 12821.222 -12821.222
2160 1783.041 -2082.1095 -2082.1095 12081.232 -12081.232
2170 1737.2092 -2078.1363 -2078.1363 12590.937 -12590.937
2180 1831.5754 -2080.3657 -2080.3657 13537.672 -13537.672
2190 1854.2487 -2084.1235 -2084.1235 12138.181 -12138.181
2200 1777.3351 -2082.8432 -2082.8432 11143.249 -11143.249
Loop time of 0.402123 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2100 1777.3351 -2082.8432 -2082.8432 11143.249 -11143.249
2110 1726.6282 -2079.6804 -2079.6804 10594.068 -10594.068
2120 1706.0828 -2078.4323 -2078.4323 10571.222 -10571.222
2130 1712 -2078.8043 -2078.8043 12055.244 -12055.244
2140 1814.289 -2085.4462 -2085.4462 12748.584 -12748.584
2150 1826.1281 -2086.0903 -2086.0903 13181.061 -13181.061
2160 1814.9836 -2085.2506 -2085.2506 13783.944 -13783.944
2170 1838.2797 -2086.6927 -2086.6927 13724.207 -13724.207
2180 1854.5521 -2087.7198 -2087.7198 13265.04 -13265.04
2190 1772.8999 -2082.3241 -2082.3241 12440.79 -12440.79
2200 1827.1037 -2085.9037 -2085.9037 11319.654 -11319.654
Loop time of 0.404124 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2200 1827.1037 -2085.9037 -2085.9037 11319.654 -11319.654
2210 1827.1037 -2212.2645 -2212.2645 9082.4653 -9082.4653
2218 1827.1037 -2213.2791 -2213.2791 9158.6844 -9158.6844
Loop time of 0.0797448 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2200 1827.1037 -2085.9037 -2085.9037 11319.654 -11319.654
2210 1768.0961 -2082.0127 -2082.0127 10274.787 -10274.787
2220 1686.212 -2076.5726 -2076.5726 10340.001 -10340.001
2230 1721.4951 -2078.7205 -2078.7205 10357.036 -10357.036
2240 1774.2678 -2081.8701 -2081.8701 10634.515 -10634.515
2250 1759.3916 -2080.4241 -2080.4241 11863.998 -11863.998
2260 1811.09 -2083.2363 -2083.2363 12564.393 -12564.393
2270 1828.2714 -2083.6276 -2083.6276 13553.941 -13553.941
2280 1803.2934 -2081.1174 -2081.1174 13315.78 -13315.78
2290 1924.5845 -2088.1078 -2088.1078 13081.487 -13081.487
2300 1971.1015 -2090.0948 -2090.0948 13224.014 -13224.014
Loop time of 0.40755 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2300 1971.1015 -2090.0948 -2090.0948 13224.014 -13224.014
2310 1971.1015 -2212.5647 -2212.5647 10080.999 -10080.999
2316 1971.1015 -2213.2583 -2213.2583 10146.497 -10146.497
Loop time of 0.0698569 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2300 1971.1015 -2090.0948 -2090.0948 13224.014 -13224.014
2310 1815.8108 -2078.8517 -2078.8517 13395.532 -13395.532
2320 1846.9778 -2079.9003 -2079.9003 12127.422 -12127.422
2330 1831.6993 -2077.7815 -2077.7815 11343.937 -11343.937
2340 1696.0458 -2067.6926 -2067.6926 11656.574 -11656.574
2350 1862.3559 -2077.3762 -2077.3762 13186.727 -13186.727
2360 1971.5479 -2083.1838 -2083.1838 14307.873 -14307.873
2370 1884.8486 -2076.2898 -2076.2898 15429.356 -15429.356
2380 1871.0418 -2074.4063 -2074.4063 15285.758 -15285.758
2390 1960.7663 -2079.4883 -2079.4883 14090.294 -14090.294
2400 1964.1471 -2079.0987 -2079.0987 13845.14 -13845.14
Loop time of 0.406558 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2400 1964.1471 -2079.0987 -2079.0987 13845.14 -13845.14
2410 1964.1471 -2212.1166 -2212.1166 10039.236 -10039.236
2419 1964.1471 -2213.3133 -2213.3133 10105.106 -10105.106
Loop time of 0.0844181 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2400 1964.1471 -2079.0987 -2079.0987 13845.14 -13845.14
2410 1909.3798 -2075.1352 -2075.1352 13791.102 -13791.102
2420 1831.2853 -2069.8037 -2069.8037 12674.837 -12674.837
2430 1794.4447 -2067.2454 -2067.2454 12451.531 -12451.531
2440 1898.8492 -2074.027 -2074.027 11472.436 -11472.436
2450 1928.0971 -2075.9725 -2075.9725 11073.869 -11073.869
2460 1849.4431 -2070.9509 -2070.9509 12482.646 -12482.646
2470 1869.171 -2072.508 -2072.508 13374.914 -13374.914
2480 1936.5659 -2077.3349 -2077.3349 13422.971 -13422.971
2490 1874.4412 -2073.7744 -2073.7744 13080.429 -13080.429
2500 1878.5245 -2074.7144 -2074.7144 13028.135 -13028.135
Loop time of 0.407417 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2500 1878.5245 -2074.7144 -2074.7144 13028.135 -13028.135
2510 1878.5245 -2212.4007 -2212.4007 9458.468 -9458.468
2520 1878.5245 -2213.2968 -2213.2968 9515.2977 -9515.2977
Loop time of 0.092623 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2500 1878.5245 -2074.7144 -2074.7144 13028.135 -13028.135
2510 1908.1964 -2077.4687 -2077.4687 13171.138 -13171.138
2520 1891.8983 -2077.3703 -2077.3703 13025.79 -13025.79
2530 1805.9287 -2072.732 -2072.732 13052.754 -13052.754
2540 1907.4432 -2080.513 -2080.513 13350.903 -13350.903
2550 1903.3638 -2081.4497 -2081.4497 14026.866 -14026.866
2560 1866.7871 -2080.2682 -2080.2682 14324.539 -14324.539
2570 1912.2862 -2084.5412 -2084.5412 13517.093 -13517.093
2580 1823.4886 -2079.8938 -2079.8938 12939.26 -12939.26
2590 1820.8017 -2080.7976 -2080.7976 12196.4 -12196.4
2600 1815.0263 -2081.3462 -2081.3462 12452.615 -12452.615
Loop time of 0.405637 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2600 1815.0263 -2081.3462 -2081.3462 12452.615 -12452.615
2610 1815.0263 -2212.4191 -2212.4191 9003.0001 -9003.0001
2618 1815.0263 -2213.3107 -2213.3107 9082.241 -9082.241
Loop time of 0.077327 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2600 1815.0263 -2081.3462 -2081.3462 12452.615 -12452.615
2610 1812.4752 -2081.983 -2081.983 12506.037 -12506.037
2620 1770.8161 -2079.8971 -2079.8971 11817.623 -11817.623
2630 1769.7196 -2080.3474 -2080.3474 11656.495 -11656.495
2640 1747.6517 -2079.2761 -2079.2761 11550.567 -11550.567
2650 1788.0883 -2082.2101 -2082.2101 12481.989 -12481.989
2660 1877.5668 -2088.3511 -2088.3511 12884.557 -12884.557
2670 1804.514 -2083.8007 -2083.8007 14070.41 -14070.41
2680 1743.9276 -2080.0262 -2080.0262 14023.892 -14023.892
2690 1830.389 -2085.8927 -2085.8927 12300.015 -12300.015
2700 1798.3387 -2083.9339 -2083.9339 11769.005 -11769.005
Loop time of 0.406434 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2700 1798.3387 -2083.9339 -2083.9339 11769.005 -11769.005
2710 1798.3387 -2212.3073 -2212.3073 8884.0648 -8884.0648
2717 1798.3387 -2213.1852 -2213.1852 8951.458 -8951.458
Loop time of 0.0712769 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2700 1798.3387 -2083.9339 -2083.9339 11769.005 -11769.005
2710 1754.9853 -2081.1966 -2081.1966 10895.748 -10895.748
2720 1813.5858 -2085.1493 -2085.1493 10494.083 -10494.083
2730 1730.9126 -2079.7565 -2079.7565 12007.393 -12007.393
2740 1678.3321 -2076.26 -2076.26 12103.273 -12103.273
2750 1792.3155 -2083.6408 -2083.6408 10910.021 -10910.021
2760 1793.3457 -2083.5335 -2083.5335 11112.58 -11112.58
2770 1783.3647 -2082.7064 -2082.7064 12414.624 -12414.624
2780 1890.7919 -2089.6318 -2089.6318 13035.881 -13035.881
2790 1958.4314 -2094.0529 -2094.0529 12945.513 -12945.513
2800 1846.9748 -2086.8497 -2086.8497 12698.205 -12698.205
Loop time of 0.400116 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2800 1846.9748 -2086.8497 -2086.8497 12698.205 -12698.205
2810 1846.9748 -2212.2819 -2212.2819 9255.2037 -9255.2037
2817 1846.9748 -2213.302 -2213.302 9297.9895 -9297.9895
Loop time of 0.0710561 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2800 1846.9748 -2086.8497 -2086.8497 12698.205 -12698.205
2810 1737.7653 -2079.8369 -2079.8369 12161.013 -12161.013
2820 1778.661 -2082.6812 -2082.6812 10884.363 -10884.363
2830 1680.2922 -2076.2683 -2076.2683 10893.477 -10893.477
2840 1628.6318 -2072.7953 -2072.7953 11286.163 -11286.163
2850 1756.1404 -2080.9591 -2080.9591 10566.828 -10566.828
2860 1813.0088 -2084.3621 -2084.3621 10908.878 -10908.878
2870 1799.712 -2083.1352 -2083.1352 11877.702 -11877.702
2880 1847.7942 -2085.9613 -2085.9613 13148.415 -13148.415
2890 1866.4591 -2086.8865 -2086.8865 14310.701 -14310.701
2900 1835.8467 -2084.6274 -2084.6274 14718.615 -14718.615
Loop time of 0.40762 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2900 1835.8467 -2084.6274 -2084.6274 14718.615 -14718.615
2910 1835.8467 -2212.3349 -2212.3349 9142.28 -9142.28
2919 1835.8467 -2213.309 -2213.309 9226.5413 -9226.5413
Loop time of 0.085897 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2900 1835.8467 -2077.8568 -2077.8568 12512.22 -12512.22
2910 1886.9145 -2081.0447 -2081.0447 11832.188 -11832.188
2920 1874.5079 -2080.147 -2080.147 10664.366 -10664.366
2930 1771.5828 -2073.3548 -2073.3548 11388.497 -11388.497
2940 1796.0834 -2074.9646 -2074.9646 10567.4 -10567.4
2950 1852.9035 -2078.6967 -2078.6967 10363.875 -10363.875
2960 1825.1574 -2076.9107 -2076.9107 9902.11 -9902.11
2970 1761.9936 -2072.8115 -2072.8115 9815.4957 -9815.4957
2980 1845.6888 -2078.3982 -2078.3982 9938.8976 -9938.8976
2990 1856.6545 -2079.2407 -2079.2407 11818.597 -11818.597
3000 1824.1742 -2077.2987 -2077.2987 12967.559 -12967.559
Loop time of 0.407106 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
3000 1824.1742 -2077.2987 -2077.2987 12967.559 -12967.559
3020 1824.1742 -2213.3189 -2213.3189 9143.6395 -9143.6395
Loop time of 0.0934651 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
3000 1824.1742 -2077.2987 -2077.2987 12967.559 -12967.559
Loop time of 11.7175 on 1 procs for 20 steps with 511 atoms
PRD stats:
Dephase time (%) = 1.60402 (13.6891)
Dynamics time (%) = 8.08482 (68.9981)
Quench time (%) = 1.61798 (13.8083)
Other time (%) = 0.252288 (2.15309)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 13366 ave 13366 max 13366 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13366
Ave neighs/atom = 26.1566
Neighbor list builds = 97
Dangerous builds = 0

View File

@ -0,0 +1,708 @@
LAMMPS (7 Jul 2009)
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
units metal
atom_style atomic
atom_modify map array
boundary p p p
# 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 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 $t $t 0.1
fix 1 all nvt 1800 $t 0.1
fix 1 all nvt 1800 1800 0.1
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 1802.5039 -2211.666 0 -2092.8401 12351.692
10 996.01982 -2158.3093 0 -2092.649 14285.475
20 590.09913 -2131.1531 0 -2092.2521 12113.963
30 1033.0127 -2159.2522 0 -2091.1533 6860.4302
40 724.79391 -2137.2804 0 -2089.5001 5999.6994
50 489.56136 -2120.8066 0 -2088.5334 6402.8763
60 958.83906 -2150.7435 0 -2087.5342 5673.9885
70 902.28624 -2145.9249 0 -2086.4438 8155.0307
80 786.74302 -2137.6131 0 -2085.7489 11166.118
90 1220.4944 -2165.5516 0 -2085.0934 11051.812
100 1049.0581 -2153.5727 0 -2084.4159 11655.019
110 812.76883 -2137.4955 0 -2083.9156 11493.155
120 1077.5134 -2154.4444 0 -2083.4118 9262.416
130 952.44911 -2145.6185 0 -2082.8305 9249.3667
140 775.50812 -2133.4646 0 -2082.341 10142.823
150 1125.8457 -2156.0617 0 -2081.843 8870.345
160 1018.4386 -2148.4075 0 -2081.2693 9115.9973
170 737.50683 -2129.4222 0 -2080.8037 10346.825
180 1036.3469 -2148.6694 0 -2080.3506 9509.4469
190 1113.8353 -2153.223 0 -2079.796 9219.9928
200 842.24484 -2134.831 0 -2079.3079 10216.312
210 1007.8174 -2145.3132 0 -2078.8751 9470.2249
220 1116.9621 -2151.9951 0 -2078.362 8937.5115
230 943.57747 -2140.0845 0 -2077.8814 9533.2436
240 1061.1989 -2147.3991 0 -2077.442 8640.1615
250 1134.9069 -2151.7846 0 -2076.9685 7470.5651
260 881.6017 -2134.6307 0 -2076.5131 7713.1567
270 917.87994 -2136.6081 0 -2076.099 7594.1233
280 1134.9564 -2150.4455 0 -2075.6262 6546.6833
290 1026.3167 -2142.8053 0 -2075.1477 6881.9407
300 944.83879 -2137.0091 0 -2074.7228 7014.1062
310 1058.5066 -2144.067 0 -2074.2874 6085.4293
320 1011.6355 -2140.517 0 -2073.8273 6565.6081
330 974.20237 -2137.6147 0 -2073.3927 7465.353
340 1105.68 -2145.8452 0 -2072.9558 7515.4765
350 1091.9445 -2144.4929 0 -2072.509 7872.4918
360 973.83376 -2136.2821 0 -2072.0844 8650.2472
370 1082.9596 -2143.0606 0 -2071.669 8621.5034
380 1157.9999 -2147.5627 0 -2071.2243 8323.5185
390 1108.8423 -2143.9032 0 -2070.8054 8241.0198
400 1065.7314 -2140.6582 0 -2070.4024 6976.958
410 1002.2167 -2136.0663 0 -2069.9975 5764.672
420 896.70733 -2128.7006 0 -2069.5873 5224.7671
430 903.86559 -2128.7572 0 -2069.1719 5337.8117
440 1060.6237 -2138.6552 0 -2068.736 6234.4218
450 1083.9965 -2139.7419 0 -2068.2819 8108.0862
460 1141.1208 -2143.0867 0 -2067.861 9475.8904
470 1257.9232 -2150.3837 0 -2067.458 10087.527
480 1169.9266 -2144.1903 0 -2067.0657 10366.868
490 1115.7569 -2140.2485 0 -2066.6948 9448.5003
500 1143.7038 -2141.7054 0 -2066.3094 7827.1534
510 1055.8427 -2135.5213 0 -2065.9174 7033.1104
520 941.16538 -2127.5613 0 -2065.5171 7416.3974
530 1103.3404 -2137.8517 0 -2065.1166 7301.607
540 1147.1319 -2140.3078 0 -2064.6858 7754.8935
550 1016.1879 -2131.2686 0 -2064.2788 8412.5199
560 1091.4809 -2135.8396 0 -2063.8863 7716.8956
570 1182.7873 -2141.4497 0 -2063.4772 7163.8969
580 1051.5808 -2132.3961 0 -2063.0731 7196.303
590 1043.7375 -2131.4941 0 -2062.6881 7280.7432
600 1170.3062 -2139.4358 0 -2062.286 7574.5836
610 1103.4314 -2134.6159 0 -2061.8748 8194.456
620 1103.1773 -2134.2113 0 -2061.4869 8410.2541
630 1196.2077 -2139.9546 0 -2061.0974 8474.1447
640 1119.2107 -2134.4813 0 -2060.7 9036.5989
650 1113.1088 -2133.6991 0 -2060.32 8809.5911
660 1205.3406 -2139.3942 0 -2059.9349 8141.5129
670 1111.0326 -2132.7853 0 -2059.543 8284.4085
680 1063.0327 -2129.2373 0 -2059.1593 8891.8307
690 1235.8831 -2140.2437 0 -2058.771 9010.6431
700 1225.935 -2139.1932 0 -2058.3763 9230.453
710 1113.4419 -2131.4084 0 -2058.0073 9276.0392
720 1152.2677 -2133.597 0 -2057.6364 8791.3027
730 1167.0774 -2134.1882 0 -2057.2514 8193.2118
740 1071.0034 -2127.4646 0 -2056.8612 8101.8808
750 1108.8092 -2129.5742 0 -2056.4786 7862.632
760 1150.6385 -2131.9322 0 -2056.0791 8066.8845
770 1115.3955 -2129.2101 0 -2055.6803 8509.7915
780 1184.9667 -2133.4095 0 -2055.2933 8566.8251
790 1244.4845 -2136.9458 0 -2054.906 8626.146
800 1202.8808 -2133.8303 0 -2054.5332 8927.3039
810 1189.7164 -2132.6005 0 -2054.1712 8941.0149
820 1164.7827 -2130.5904 0 -2053.8049 9044.9503
830 1079.9178 -2124.6084 0 -2053.4173 9155.878
840 1217.0755 -2133.2703 0 -2053.0374 8748.1395
850 1267.2263 -2136.1831 0 -2052.6442 8754.8485
860 1191.498 -2130.8229 0 -2052.2762 9491.0002
870 1211.11 -2131.7523 0 -2051.9127 9917.7381
880 1270.6196 -2135.3119 0 -2051.5493 9454.4342
890 1166.5689 -2128.0825 0 -2051.1792 8957.3007
900 1134.2985 -2125.5918 0 -2050.8159 8391.7209
910 1184.6595 -2128.5311 0 -2050.4352 7959.5096
920 1125.8523 -2124.2602 0 -2050.041 8291.6609
930 1163.6727 -2126.3701 0 -2049.6577 8555.4499
940 1239.9357 -2131.0045 0 -2049.2646 8671.6106
950 1238.5946 -2130.5373 0 -2048.8859 9148.5125
960 1229.0254 -2129.5397 0 -2048.5191 9546.0265
970 1235.3379 -2129.5934 0 -2048.1567 9202.8923
980 1204.7062 -2127.2045 0 -2047.7871 9147.2135
990 1237.2369 -2128.9751 0 -2047.4131 9133.9513
1000 1328.5448 -2134.6343 0 -2047.053 8722.3314
Loop time of 3.67997 on 1 procs for 1000 steps with 511 atoms
Pair time (%) = 3.60001 (97.8271)
Neigh time (%) = 0.0336413 (0.914174)
Comm time (%) = 0.013258 (0.360274)
Outpt time (%) = 0.00143361 (0.0389571)
Other time (%) = 0.0316286 (0.85948)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 13828 ave 13828 max 13828 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13828
Ave neighs/atom = 27.0607
Neighbor list builds = 36
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
Memory usage per processor = 3.42595 Mbytes
Step Temp PotEng pe Press press
1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314
1010 1328.5448 -2212.9298 -2212.9298 5706.5497 -5706.5497
1016 1328.5448 -2213.2943 -2213.2943 5740.2816 -5740.2816
Loop time of 0.063709 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314
1010 1499.6221 -2114.4994 -2114.4994 11847.238 -11847.238
1020 1731.2889 -2109.814 -2109.814 14047.511 -14047.511
1030 1687.1805 -2102.3052 -2102.3052 14377.844 -14377.844
1040 1779.2269 -2100.8923 -2100.8923 15383.316 -15383.316
1050 1826.5298 -2102.6437 -2102.6437 14692.388 -14692.388
1060 1666.8644 -2093.833 -2093.833 14787.777 -14787.777
1070 1878.1872 -2098.9802 -2098.9802 14448.183 -14448.183
1080 1711.6675 -2093.1526 -2093.1526 13132.002 -13132.002
1090 1724.4656 -2088.128 -2088.128 14243.603 -14243.603
1100 1792.2927 -2087.5911 -2087.5911 13970.673 -13970.673
Loop time of 0.393968 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1000 1792.2927 -2087.5911 -2087.5911 13970.673 -13970.673
1010 1773.3573 -2086.323 -2086.323 14079.707 -14079.707
1020 1764.9245 -2085.746 -2085.746 13343.423 -13343.423
1030 1745.6578 -2084.4377 -2084.4377 12635.357 -12635.357
1040 1758.2503 -2085.2202 -2085.2202 12674.763 -12674.763
1050 1791.3395 -2087.3699 -2087.3699 13002.436 -13002.436
1060 1730.5453 -2083.3288 -2083.3288 13845.476 -13845.476
1070 1704.4622 -2081.5429 -2081.5429 14002.883 -14002.883
1080 1798.9555 -2087.7172 -2087.7172 13915.079 -13915.079
1090 1745.4459 -2084.1359 -2084.1359 13142.863 -13142.863
1100 1772.87 -2085.907 -2085.907 13217.67 -13217.67
Loop time of 0.406005 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1100 1772.87 -2085.907 -2085.907 13217.67 -13217.67
1110 1772.87 -2212.5359 -2212.5359 8729.3741 -8729.3741
1118 1772.87 -2213.3091 -2213.3091 8789.7642 -8789.7642
Loop time of 0.077317 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1100 1772.87 -2088.7287 -2088.7287 13889.043 -13889.043
1110 1780.1307 -2089.1698 -2089.1698 13245.331 -13245.331
1120 1734.5745 -2086.1332 -2086.1332 13176.341 -13176.341
1130 1674.4068 -2082.0949 -2082.0949 13478.08 -13478.08
1140 1711.1131 -2084.4194 -2084.4194 13077.228 -13077.228
1150 1729.3874 -2085.5222 -2085.5222 13263.278 -13263.278
1160 1752.516 -2086.966 -2086.966 12750.544 -12750.544
1170 1729.6538 -2085.3859 -2085.3859 12970.953 -12970.953
1180 1759.4339 -2087.2844 -2087.2844 13740.387 -13740.387
1190 1776.2312 -2088.331 -2088.331 14406.696 -14406.696
1200 1860.3964 -2093.8616 -2093.8616 15216.442 -15216.442
Loop time of 0.404454 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1200 1860.3964 -2093.8616 -2093.8616 15216.442 -15216.442
1210 1860.3964 -2212.8393 -2212.8393 9337.5549 -9337.5549
1216 1860.3964 -2213.2983 -2213.2983 9394.4144 -9394.4144
Loop time of 0.0676248 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1200 1860.3964 -2093.1442 -2093.1442 14393.214 -14393.214
1210 1973.9334 -2100.7254 -2100.7254 13462.348 -13462.348
1220 1631.9809 -2078.2551 -2078.2551 14121.336 -14121.336
1230 1662.1133 -2080.1803 -2080.1803 12574.492 -12574.492
1240 1848.8221 -2092.4144 -2092.4144 10661.023 -10661.023
1250 1544.462 -2072.2681 -2072.2681 10947.06 -10947.06
1260 1490.3935 -2068.5132 -2068.5132 11939.271 -11939.271
1270 1858.5807 -2092.5772 -2092.5772 11167.616 -11167.616
1280 1767.0724 -2086.4295 -2086.4295 13260.19 -13260.19
1290 1755.0389 -2085.5615 -2085.5615 16402.48 -16402.48
1300 2129.6414 -2110.3023 -2110.3023 16151.73 -16151.73
Loop time of 0.403351 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1300 2129.6414 -2110.3023 -2110.3023 16151.73 -16151.73
1310 2129.6414 -2212.7101 -2212.7101 11194.01 -11194.01
1317 2129.6414 -2213.305 -2213.305 11240.157 -11240.157
Loop time of 0.0760112 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1300 2129.6414 -2110.3023 -2110.3023 16151.73 -16151.73
1310 1817.2499 -2090.9176 -2090.9176 14900.586 -14900.586
1320 1721.2952 -2085.737 -2085.737 14679.983 -14679.983
1330 1779.9898 -2084.3924 -2084.3924 14712.198 -14712.198
1340 1908.1049 -2091.529 -2091.529 13956.09 -13956.09
1350 1800.0959 -2091.5692 -2091.5692 12602.87 -12602.87
1360 1812.0172 -2092.3853 -2092.3853 12668.004 -12668.004
1370 1826.945 -2094.1881 -2094.1881 12389.357 -12389.357
1380 1813.2581 -2095.1008 -2095.1008 12805.907 -12805.907
1390 1719.6553 -2089.7931 -2089.7931 12628.925 -12628.925
1400 1815.3388 -2090.7892 -2090.7892 13021.107 -13021.107
Loop time of 0.399929 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1300 1815.3388 -2090.7892 -2090.7892 13021.107 -13021.107
1310 1768.9368 -2087.7248 -2087.7248 13502.515 -13502.515
1320 1732.5066 -2085.2922 -2085.2922 13647.102 -13647.102
1330 1761.0893 -2087.113 -2087.113 13104.228 -13104.228
1340 1792.3814 -2089.1266 -2089.1266 12335.926 -12335.926
1350 1718.2213 -2084.1853 -2084.1853 12603.366 -12603.366
1360 1716.1641 -2083.9664 -2083.9664 13024.698 -13024.698
1370 1790.1741 -2088.7589 -2088.7589 13559.462 -13559.462
1380 1733.518 -2084.9451 -2084.9451 13273.231 -13273.231
1390 1739.5222 -2085.266 -2085.266 12668.718 -12668.718
1400 1756.0634 -2086.2668 -2086.2668 12581.008 -12581.008
Loop time of 0.402792 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1400 1756.0634 -2086.2668 -2086.2668 12581.008 -12581.008
1410 1756.0634 -2212.217 -2212.217 8596.9155 -8596.9155
1417 1756.0634 -2213.2725 -2213.2725 8670.1687 -8670.1687
Loop time of 0.072257 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1400 1756.0634 -2086.2668 -2086.2668 12581.008 -12581.008
1410 1770.0026 -2087.1134 -2087.1134 12811.673 -12811.673
1420 1739.1805 -2085.0082 -2085.0082 12887.397 -12887.397
1430 1761.8825 -2086.4374 -2086.4374 12156.593 -12156.593
1440 1711.7775 -2083.0445 -2083.0445 11788.081 -11788.081
1450 1726.1971 -2083.8885 -2083.8885 11623.408 -11623.408
1460 1787.9641 -2087.856 -2087.856 11912.488 -11912.488
1470 1769.4005 -2086.5519 -2086.5519 13169.922 -13169.922
1480 1770.5177 -2086.57 -2086.57 14709.129 -14709.129
1490 1799.9517 -2088.4519 -2088.4519 15114.416 -15114.416
1500 1866.364 -2092.824 -2092.824 14421.374 -14421.374
Loop time of 0.40176 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1500 1866.364 -2092.824 -2092.824 14421.374 -14421.374
1510 1866.364 -2212.6024 -2212.6024 9373.0114 -9373.0114
1517 1866.364 -2213.2829 -2213.2829 9429.8561 -9429.8561
Loop time of 0.0775001 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1500 1866.364 -2093.2259 -2093.2259 12762.339 -12762.339
1510 1761.8834 -2086.3658 -2086.3658 12864.933 -12864.933
1520 1681.0291 -2081.0099 -2081.0099 12019.168 -12019.168
1530 1734.1597 -2084.4149 -2084.4149 11057.183 -11057.183
1540 1717.4478 -2083.1923 -2083.1923 11624.066 -11624.066
1550 1654.3819 -2078.8826 -2078.8826 11768.626 -11768.626
1560 1724.1861 -2083.303 -2083.303 11431.834 -11431.834
1570 1781.7452 -2086.9147 -2086.9147 12014.781 -12014.781
1580 1868.2535 -2092.5247 -2092.5247 12886.362 -12886.362
1590 1817.7427 -2089.1832 -2089.1832 13906.856 -13906.856
1600 1756.8633 -2085.1834 -2085.1834 13470.236 -13470.236
Loop time of 0.401586 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1600 1756.8633 -2085.1834 -2085.1834 13470.236 -13470.236
1610 1756.8633 -2211.929 -2211.929 8556.6344 -8556.6344
1619 1756.8633 -2213.3211 -2213.3211 8682.7096 -8682.7096
Loop time of 0.0789499 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1600 1756.8633 -2085.1834 -2085.1834 13470.236 -13470.236
1610 1888.4854 -2088.5555 -2088.5555 13069.605 -13069.605
1620 1692.2481 -2081.4542 -2081.4542 13193.419 -13193.419
1630 1879.868 -2086.7193 -2086.7193 13355.127 -13355.127
1640 1826.467 -2088.5033 -2088.5033 12911.633 -12911.633
1650 1817.6334 -2089.7214 -2089.7214 12800.61 -12800.61
1660 1739.3346 -2085.74 -2085.74 13688.676 -13688.676
1670 1831.5946 -2087.8284 -2087.8284 13403.812 -13403.812
1680 1799.6678 -2087.8208 -2087.8208 12958.81 -12958.81
1690 1720.2712 -2082.5441 -2082.5441 13225.66 -13225.66
1700 1797.4263 -2082.3377 -2082.3377 14073.957 -14073.957
Loop time of 0.404674 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1600 1797.4263 -2082.3377 -2082.3377 14073.957 -14073.957
1610 1814.268 -2083.4268 -2083.4268 13334.882 -13334.882
1620 1783.7385 -2081.407 -2081.407 12726.614 -12726.614
1630 1752.0094 -2079.2878 -2079.2878 13287.885 -13287.885
1640 1825.112 -2084.0671 -2084.0671 13749.438 -13749.438
1650 1852.8974 -2085.8858 -2085.8858 14152.354 -14152.354
1660 1858.6193 -2086.3184 -2086.3184 14106.042 -14106.042
1670 1819.0271 -2083.789 -2083.789 14725.75 -14725.75
1680 1827.1761 -2084.4203 -2084.4203 14583.491 -14583.491
1690 1768.4107 -2080.6112 -2080.6112 14726.494 -14726.494
1700 1788.2753 -2081.9442 -2081.9442 14367.848 -14367.848
Loop time of 0.405952 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1700 1788.2753 -2081.9442 -2081.9442 14367.848 -14367.848
1710 1788.2753 -2212.2868 -2212.2868 8818.5474 -8818.5474
1719 1788.2753 -2213.3084 -2213.3084 8892.0571 -8892.0571
Loop time of 0.0844989 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1700 1788.2753 -2081.9442 -2081.9442 14367.848 -14367.848
1710 1832.5096 -2084.8709 -2084.8709 13582.222 -13582.222
1720 1782.93 -2081.6244 -2081.6244 12602.891 -12602.891
1730 1775.1272 -2081.113 -2081.113 12828.804 -12828.804
1740 1818.9231 -2083.9854 -2083.9854 13033.888 -13033.888
1750 1826.1496 -2084.4715 -2084.4715 13536.538 -13536.538
1760 1776.0418 -2081.1877 -2081.1877 13014.673 -13014.673
1770 1772.8406 -2080.9743 -2080.9743 12403.965 -12403.965
1780 1778.0204 -2081.2873 -2081.2873 11933.308 -11933.308
1790 1754.6805 -2079.6886 -2079.6886 12748.901 -12748.901
1800 1821.914 -2084.0547 -2084.0547 14356.53 -14356.53
Loop time of 0.399012 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1800 1821.914 -2084.0547 -2084.0547 14356.53 -14356.53
1810 1821.914 -2212.7455 -2212.7455 9085.4117 -9085.4117
1817 1821.914 -2213.304 -2213.304 9127.6369 -9127.6369
Loop time of 0.073164 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1800 1821.914 -2084.0547 -2084.0547 14356.53 -14356.53
1810 1832.888 -2084.7388 -2084.7388 14869.576 -14869.576
1820 1806.6214 -2083.0053 -2083.0053 14329.158 -14329.158
1830 1880.0525 -2087.8784 -2087.8784 13673.638 -13673.638
1840 1891.876 -2088.7702 -2088.7702 13560.248 -13560.248
1850 1822.4324 -2084.364 -2084.364 13689.65 -13689.65
1860 1803.7508 -2083.3041 -2083.3041 13452.566 -13452.566
1870 1781.8585 -2081.9904 -2081.9904 13204.43 -13204.43
1880 1758.4954 -2080.53 -2080.53 12688.941 -12688.941
1890 1766.494 -2081.0687 -2081.0687 13333.735 -13333.735
1900 1867.2417 -2087.711 -2087.711 14203.811 -14203.811
Loop time of 0.40667 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1900 1867.2417 -2087.711 -2087.711 14203.811 -14203.811
1910 1867.2417 -2212.2808 -2212.2808 9358.7713 -9358.7713
1918 1867.2417 -2213.2492 -2213.2492 9436.8788 -9436.8788
Loop time of 0.0785329 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1900 1867.2417 -2087.711 -2087.711 14203.811 -14203.811
1910 1859.6351 -2087.2665 -2087.2665 14043.107 -14043.107
1920 1770.2343 -2081.4782 -2081.4782 13428.334 -13428.334
1930 1723.8667 -2078.4749 -2078.4749 12059.363 -12059.363
1940 1716.7834 -2077.9708 -2077.9708 11370.549 -11370.549
1950 1731.1864 -2078.79 -2078.79 11574.461 -11574.461
1960 1796.6201 -2082.9305 -2082.9305 12663.746 -12663.746
1970 1773.3257 -2081.2032 -2081.2032 13670.843 -13670.843
1980 1852.2384 -2086.2466 -2086.2466 14369.346 -14369.346
1990 1870.3277 -2087.3396 -2087.3396 15639.515 -15639.515
2000 1861.4149 -2086.761 -2086.761 15563.494 -15563.494
Loop time of 0.401237 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2000 1861.4149 -2086.761 -2086.761 15563.494 -15563.494
2010 1861.4149 -2212.7146 -2212.7146 9362.873 -9362.873
2017 1861.4149 -2213.2734 -2213.2734 9400.4083 -9400.4083
Loop time of 0.0730581 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2000 1861.4149 -2082.3657 -2082.3657 14274.358 -14274.358
2010 1831.2986 -2080.4556 -2080.4556 14756.051 -14756.051
2020 1859.2918 -2082.4295 -2082.4295 13912.973 -13912.973
2030 1865.7779 -2083.0436 -2083.0436 13519.013 -13519.013
2040 1814.5902 -2079.9034 -2079.9034 13243.151 -13243.151
2050 1832.763 -2081.3588 -2081.3588 12475.381 -12475.381
2060 1821.2804 -2080.8725 -2080.8725 12926.71 -12926.71
2070 1799.7662 -2079.7283 -2079.7283 13346.228 -13346.228
2080 1798.1605 -2079.8851 -2079.8851 11203.462 -11203.462
2090 1788.0709 -2079.4657 -2079.4657 10582.009 -10582.009
2100 1758.6297 -2077.7405 -2077.7405 11494.933 -11494.933
Loop time of 0.40769 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2100 1758.6297 -2077.7405 -2077.7405 11494.933 -11494.933
2110 1758.6297 -2211.7125 -2211.7125 8525.1101 -8525.1101
2118 1758.6297 -2213.235 -2213.235 8694.091 -8694.091
Loop time of 0.0735021 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2100 1758.6297 -2077.7405 -2077.7405 11494.933 -11494.933
2110 1779.7559 -2082.5887 -2082.5887 12240.989 -12240.989
2120 1759.3862 -2080.0569 -2080.0569 12240.148 -12240.148
2130 1863.3933 -2084.401 -2084.401 12709.478 -12709.478
2140 1842.6154 -2087.4201 -2087.4201 11302.478 -11302.478
2150 1714.9002 -2082.0011 -2082.0011 11284.453 -11284.453
2160 1844.529 -2085.1133 -2085.1133 12071.977 -12071.977
2170 1817.914 -2086.5044 -2086.5044 11801.558 -11801.558
2180 1780.2708 -2085.4337 -2085.4337 11792.946 -11792.946
2190 1862.9279 -2089.8433 -2089.8433 11097.493 -11097.493
2200 1763.586 -2087.7319 -2087.7319 11053.381 -11053.381
Loop time of 0.401957 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2100 1763.586 -2087.7319 -2087.7319 11053.381 -11053.381
2110 1744.9165 -2086.7563 -2086.7563 11230.879 -11230.879
2120 1753.8466 -2087.5557 -2087.5557 10791.792 -10791.792
2130 1724.0891 -2085.7429 -2085.7429 11051.996 -11051.996
2140 1732.5017 -2086.3652 -2086.3652 11452.772 -11452.772
2150 1775.2262 -2089.1829 -2089.1829 10740.367 -10740.367
2160 1689.4481 -2083.4547 -2083.4547 10786.784 -10786.784
2170 1705.0501 -2084.2879 -2084.2879 10244.234 -10244.234
2180 1797.351 -2090.037 -2090.037 9378.6057 -9378.6057
2190 1702.7978 -2083.3581 -2083.3581 10293.561 -10293.561
2200 1728.7039 -2084.4873 -2084.4873 11265.33 -11265.33
Loop time of 0.402423 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2200 1728.7039 -2084.4873 -2084.4873 11265.33 -11265.33
2210 1728.7039 -2211.9759 -2211.9759 8365.3335 -8365.3335
2218 1728.7039 -2213.2882 -2213.2882 8486.3907 -8486.3907
Loop time of 0.0795391 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2200 1728.7039 -2084.4873 -2084.4873 11265.33 -11265.33
2210 1782.0701 -2087.2243 -2087.2243 11429.168 -11429.168
2220 1744.1748 -2083.7952 -2083.7952 12229.152 -12229.152
2230 1769.1904 -2084.3584 -2084.3584 12371.366 -12371.366
2240 1840.6127 -2087.8195 -2087.8195 11593.63 -11593.63
2250 1811.1768 -2084.5745 -2084.5745 11663.525 -11663.525
2260 1785.7264 -2081.617 -2081.617 12408.245 -12408.245
2270 1825.3331 -2082.9592 -2082.9592 12859.211 -12859.211
2280 1852.3907 -2083.5404 -2083.5404 11863.396 -11863.396
2290 1800.0114 -2079.0271 -2079.0271 11263.199 -11263.199
2300 1800.5241 -2078.1357 -2078.1357 11207.976 -11207.976
Loop time of 0.409182 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2300 1800.5241 -2078.1357 -2078.1357 11207.976 -11207.976
2310 1800.5241 -2212.3382 -2212.3382 8893.6756 -8893.6756
2319 1800.5241 -2213.3057 -2213.3057 8978.0691 -8978.0691
Loop time of 0.0872478 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2300 1800.5241 -2078.1357 -2078.1357 11207.976 -11207.976
2310 1845.9726 -2080.2977 -2080.2977 11021.907 -11021.907
2320 1821.3994 -2077.9714 -2077.9714 10708.504 -10708.504
2330 1833.9572 -2078.2191 -2078.2191 12043.565 -12043.565
2340 1864.8516 -2079.7807 -2079.7807 12655.764 -12655.764
2350 1849.3181 -2078.3984 -2078.3984 13041.646 -13041.646
2360 1869.0288 -2079.4589 -2079.4589 12226.177 -12226.177
2370 1844.389 -2077.692 -2077.692 11982.553 -11982.553
2380 1819.6703 -2075.994 -2075.994 11663.362 -11663.362
2390 1874.3666 -2079.5739 -2079.5739 11455.638 -11455.638
2400 1938.1832 -2083.8723 -2083.8723 11562.545 -11562.545
Loop time of 0.405753 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2400 1938.1832 -2083.8723 -2083.8723 11562.545 -11562.545
2410 1938.1832 -2212.2914 -2212.2914 9835.174 -9835.174
2418 1938.1832 -2213.2897 -2213.2897 9922.8468 -9922.8468
Loop time of 0.0804121 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2400 1938.1832 -2083.8723 -2083.8723 11562.545 -11562.545
2410 1830.6356 -2076.9996 -2076.9996 11456.198 -11456.198
2420 1812.2788 -2076.0596 -2076.0596 11071.939 -11071.939
2430 1820.3037 -2076.8651 -2076.8651 10471.973 -10471.973
2440 1755.562 -2072.8619 -2072.8619 10984.946 -10984.946
2450 1777.5324 -2074.526 -2074.526 11467.187 -11467.187
2460 1858.2972 -2080.0589 -2080.0589 11512.422 -11512.422
2470 1840.7125 -2079.1535 -2079.1535 12850.566 -12850.566
2480 1831.4164 -2078.8534 -2078.8534 13154.621 -13154.621
2490 1874.7179 -2082.0814 -2082.0814 12789.634 -12789.634
2500 1883.018 -2083.1073 -2083.1073 12357.342 -12357.342
Loop time of 0.407438 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2500 1883.018 -2083.1073 -2083.1073 12357.342 -12357.342
2510 1883.018 -2212.3799 -2212.3799 9468.081 -9468.081
2519 1883.018 -2213.3057 -2213.3057 9545.3946 -9545.3946
Loop time of 0.088824 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2500 1883.018 -2083.1073 -2083.1073 12357.342 -12357.342
2510 1842.123 -2080.9921 -2080.9921 12584.315 -12584.315
2520 1839.0528 -2081.4412 -2081.4412 12069.349 -12069.349
2530 1833.9523 -2081.8194 -2081.8194 11269.223 -11269.223
2540 1789.755 -2079.6494 -2079.6494 11271 -11271
2550 1815.5867 -2082.0969 -2082.0969 10990.108 -10990.108
2560 1849.159 -2085.1016 -2085.1016 11174.692 -11174.692
2570 1779.4174 -2081.3184 -2081.3184 11317.309 -11317.309
2580 1735.8237 -2079.2032 -2079.2032 10750.403 -10750.403
2590 1737.6605 -2079.9854 -2079.9854 10148.558 -10148.558
2600 1746.3111 -2081.1313 -2081.1313 9904.5415 -9904.5415
Loop time of 0.406584 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2600 1746.3111 -2081.1313 -2081.1313 9904.5415 -9904.5415
2610 1746.3111 -2212.1275 -2212.1275 8524.2257 -8524.2257
2618 1746.3111 -2213.2771 -2213.2771 8605.7753 -8605.7753
Loop time of 0.076438 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2600 1746.3111 -2081.1313 -2081.1313 9904.5415 -9904.5415
2610 1738.3477 -2081.0933 -2081.0933 9889.9985 -9889.9985
2620 1734.7353 -2081.256 -2081.256 10910.173 -10910.173
2630 1758.6716 -2083.1526 -2083.1526 12061.393 -12061.393
2640 1805.4967 -2086.5137 -2086.5137 11990.898 -11990.898
2650 1826.2785 -2088.164 -2088.164 11525.827 -11525.827
2660 1813.9158 -2087.6686 -2087.6686 10871.082 -10871.082
2670 1759.5986 -2084.4107 -2084.4107 10404.604 -10404.604
2680 1723.2046 -2082.2894 -2082.2894 10328.836 -10328.836
2690 1715.8255 -2081.9911 -2081.9911 10757.711 -10757.711
2700 1737.1938 -2083.4959 -2083.4959 10238.633 -10238.633
Loop time of 0.40762 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2700 1737.1938 -2083.4959 -2083.4959 10238.633 -10238.633
2710 1737.1938 -2212.2454 -2212.2454 8473.7099 -8473.7099
2718 1737.1938 -2213.2663 -2213.2663 8540.9402 -8540.9402
Loop time of 0.078192 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2700 1737.1938 -2083.4959 -2083.4959 10238.633 -10238.633
2710 1733.7983 -2083.2737 -2083.2737 10611.674 -10611.674
2720 1813.2816 -2088.4611 -2088.4611 11347.089 -11347.089
2730 1801.9637 -2087.6437 -2087.6437 12313.911 -12313.911
2740 1752.4068 -2084.2968 -2084.2968 13342.334 -13342.334
2750 1816.5437 -2088.4018 -2088.4018 13666.553 -13666.553
2760 1860.8669 -2091.1979 -2091.1979 13192.676 -13192.676
2770 1819.0796 -2088.372 -2088.372 12084.254 -12084.254
2780 1760.2052 -2084.4429 -2084.4429 10694.87 -10694.87
2790 1703.6948 -2080.6063 -2080.6063 10741.392 -10741.392
2800 1732.6339 -2082.2785 -2082.2785 10623.662 -10623.662
Loop time of 0.405106 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2800 1732.6339 -2082.2785 -2082.2785 10623.662 -10623.662
2810 1732.6339 -2212.105 -2212.105 8455.4743 -8455.4743
2817 1732.6339 -2213.255 -2213.255 8507.5073 -8507.5073
Loop time of 0.0635118 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2800 1732.6339 -2082.2785 -2082.2785 10623.662 -10623.662
2810 1757.5174 -2083.5476 -2083.5476 10434.673 -10434.673
2820 1689.8298 -2078.5726 -2078.5726 10596.803 -10596.803
2830 1722.2852 -2080.0012 -2080.0012 11021.033 -11021.033
2840 1842.2617 -2086.9543 -2086.9543 11718.846 -11718.846
2850 1870.9006 -2087.7326 -2087.7326 12721.231 -12721.231
2860 1787.7562 -2081.1109 -2081.1109 12579.438 -12579.438
2870 1789.7706 -2080.0443 -2080.0443 11233.481 -11233.481
2880 1882.1399 -2084.8233 -2084.8233 10563.646 -10563.646
2890 1858.6458 -2081.9833 -2081.9833 11662.842 -11662.842
2900 1813.8041 -2077.8568 -2077.8568 12360.829 -12360.829
Loop time of 0.40631 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2900 1813.8041 -2077.8568 -2077.8568 12360.829 -12360.829
2910 1813.8041 -2211.4623 -2211.4623 8911.9781 -8911.9781
2920 1813.8041 -2213.2995 -2213.2995 9072.3562 -9072.3562
2921 1813.8041 -2213.3161 -2213.3161 9072.7585 -9072.7585
Loop time of 0.0914099 on 1 procs for 21 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2900 1813.8041 -2077.8568 -2077.8568 12360.829 -12360.829
2910 1860.9581 -2079.8735 -2079.8735 10644.997 -10644.997
2920 1806.1711 -2075.2749 -2075.2749 9959.4243 -9959.4243
2930 1727.6581 -2069.2228 -2069.2228 10328.597 -10328.597
2940 1772.4291 -2071.315 -2071.315 10348.141 -10348.141
2950 1854.1934 -2075.8498 -2075.8498 11330.357 -11330.357
2960 1925.6772 -2079.8404 -2079.8404 11569.691 -11569.691
2970 1866.2044 -2075.3923 -2075.3923 11223.131 -11223.131
2980 1868.3821 -2075.1798 -2075.1798 11614.694 -11614.694
2990 1919.3002 -2078.3088 -2078.3088 11849.294 -11849.294
3000 1885.2496 -2075.9909 -2075.9909 12637.301 -12637.301
Loop time of 0.408596 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
3000 1885.2496 -2075.9909 -2075.9909 12637.301 -12637.301
3021 1885.2496 -2213.3199 -2213.3199 9564.5961 -9564.5961
Loop time of 0.0897839 on 1 procs for 21 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
3000 1885.2496 -2075.9909 -2075.9909 12637.301 -12637.301
Loop time of 11.7172 on 1 procs for 21 steps with 511 atoms
PRD stats:
Dephase time (%) = 1.60053 (13.6597)
Dynamics time (%) = 8.09952 (69.1252)
Quench time (%) = 1.56777 (13.3801)
Other time (%) = 0.251904 (2.14987)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 13350 ave 13350 max 13350 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13350
Ave neighs/atom = 26.1252
Neighbor list builds = 96
Dangerous builds = 0

View File

@ -0,0 +1,10 @@
LAMMPS (7 Jul 2009)
Running on 4 partitions of processors
Step Clock Event Correlated Replica
1000 0 0 0 0
1100 400 1 0 0
1200 500 2 1 0
1500 1400 3 0 1
2000 3100 4 0 1
2900 6400 5 0 3
Loop time of 11.7172 on 4 procs for 2000 steps with 511 atoms