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lammps/examples/prd/log.prd.2.15Jan10.linux.4
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LAMMPS (15 Jan 2010)
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
atom_modify sort 0 0.0
# temperature
variable t equal 1800.0
# coordination number cutoff
variable r equal 2.835
# minimization parameters
variable etol equal 1.0e-5
variable ftol equal 1.0e-5
variable maxiter equal 100
variable maxeval equal 100
variable dmax equal 1.0e-1
# diamond unit cell
variable a equal 5.431
lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
Lattice spacing in x,y,z = 5.431 5.431 5.431
region myreg block 0 4 0 4 0 4
create_box 1 myreg
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
1 by 1 by 1 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 = 1.67119 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 8.41674 on 1 procs for 1000 steps with 511 atoms
Pair time (%) = 8.18279 (97.2205)
Neigh time (%) = 0.0729246 (0.866424)
Comm time (%) = 0.0278513 (0.330904)
Outpt time (%) = 0.00137186 (0.0162992)
Other time (%) = 0.131798 (1.56591)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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 = 3.38781 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 0.149623 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.23522 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 0.836548 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.23522 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 0.861719 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 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 0.162837 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.23522 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 0.916754 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 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 0.162911 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.23522 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 0.899024 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 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 0.21036 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.23522 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 0.964258 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.23522 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 1.00445 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 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 0.186006 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.23522 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 0.94345 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 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 0.18633 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.23522 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 0.945615 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 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 0.209491 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.23522 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 0.935524 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.23522 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 0.912341 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 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 0.16874 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.23522 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 0.932086 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 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 0.189774 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.23522 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 0.940295 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 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 0.25582 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.23522 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 0.919041 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 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 0.212313 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.23522 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 0.912273 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 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 0.181218 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.23522 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 0.909687 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.23522 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 0.895891 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 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 0.180382 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.23522 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 0.908005 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 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 0.136956 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.23522 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 0.935571 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 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 0.156697 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.23522 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 0.977233 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 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 0.178741 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.23522 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 0.986542 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 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 9082.2407 -9082.2407
Loop time of 0.150913 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.23522 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 0.98452 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 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 8884.0647 -8884.0647
2717 1798.3387 -2213.1852 -2213.1852 8951.4579 -8951.4579
Loop time of 0.1326 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.23522 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 1783.3648 -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 12945.512 -12945.512
2800 1846.9748 -2086.8497 -2086.8497 12698.205 -12698.205
Loop time of 0.931577 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 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 0.146424 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.23522 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 1628.6319 -2072.7953 -2072.7953 11286.162 -11286.162
2850 1756.1404 -2080.9591 -2080.9591 10566.828 -10566.828
2860 1813.0089 -2084.3621 -2084.3621 10908.878 -10908.878
2870 1799.712 -2083.1352 -2083.1352 11877.701 -11877.701
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 0.957586 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 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 9142.2801 -9142.2801
2919 1835.8467 -2213.309 -2213.309 9226.5415 -9226.5415
Loop time of 0.195334 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.23522 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 10664.367 -10664.367
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 1825.1573 -2076.9107 -2076.9107 9902.1101 -9902.1101
2970 1761.9936 -2072.8115 -2072.8115 9815.496 -9815.496
2980 1845.6888 -2078.3982 -2078.3982 9938.8982 -9938.8982
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 0.955592 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.92186 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 9143.6397 -9143.6397
Loop time of 0.152794 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.23522 Mbytes
Step Temp PotEng pe Press press
3000 1824.1742 -2077.2987 -2077.2987 12967.559 -12967.559
Loop time of 26.9772 on 1 procs for 20 steps with 511 atoms
PRD stats:
Dephase time (%) = 3.64602 (13.5152)
Dynamics time (%) = 18.7196 (69.3903)
Quench time (%) = 3.55664 (13.1839)
Other time (%) = 0.58366 (2.16353)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 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
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