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lammps/examples/prd/log.prd.1.10Sep10.linux.4
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LAMMPS (10 Sep 2010)
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
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 temp $t $t 0.1
fix 1 all nvt temp 1800 $t 0.1
fix 1 all nvt temp 1800 1800 0.1
timestep 1.0e-3
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
# equilibrate
run 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
20 590.09928 -2131.1531 0 -2092.2521 12113.964
30 1033.01 -2159.2522 0 -2091.1534 6860.4116
40 724.76581 -2137.281 0 -2089.5025 5999.4372
50 489.66604 -2120.8082 0 -2088.5281 6403.4234
60 960.70653 -2150.7394 0 -2087.407 5687.324
70 908.41498 -2145.7665 0 -2085.8813 8220.9655
80 796.82286 -2137.1227 0 -2084.5941 11307.153
90 1245.9045 -2164.9841 0 -2082.8507 11282.071
100 1083.0647 -2152.0805 0 -2080.682 12015.018
110 846.80459 -2134.8152 0 -2078.9916 11904.208
120 1130.5577 -2151.6282 0 -2077.0988 9631.0553
130 1011.5223 -2141.5579 0 -2074.8757 9674.727
140 828.13015 -2127.6781 0 -2073.0856 10663.754
150 1213.6842 -2151.0205 0 -2071.0112 9358.162
160 1118.1701 -2142.223 0 -2068.5102 9705.042
170 815.94964 -2120.3781 0 -2066.5885 11111.781
180 1149.9499 -2140.3762 0 -2064.5684 10362.874
190 1265.3227 -2145.3133 0 -2061.8998 10208.885
200 967.96035 -2123.4032 0 -2059.5927 11429.676
210 1154.8198 -2133.5775 0 -2057.4487 10697.231
220 1309.6664 -2141.0968 0 -2054.7601 10123.484
230 1123.114 -2126.2814 0 -2052.2427 11010.813
240 1262.1761 -2133.0492 0 -2049.8432 10358.728
250 1387.1979 -2138.5224 0 -2047.0746 9224.1203
260 1099.3995 -2117.0127 0 -2044.5373 9902.009
270 1119.6867 -2116.1281 0 -2042.3154 9925.7178
280 1412.0178 -2132.6875 0 -2039.6036 8270.5884
290 1321.0773 -2123.8202 0 -2036.7313 8809.0223
300 1216.0708 -2114.3828 0 -2034.2162 9035.0512
310 1359.9122 -2121.2409 0 -2031.5918 7895.5635
320 1322.8642 -2116.0313 0 -2028.8245 8661.9299
330 1272.4262 -2110.1033 0 -2026.2215 10341.489
340 1451.8803 -2119.1983 0 -2023.4865 10343.627
350 1488.8525 -2118.6967 0 -2020.5476 10786.017
360 1330.5957 -2105.5746 0 -2017.8582 11501.105
370 1452.1996 -2110.9637 0 -2015.2308 11534.951
380 1598.8893 -2117.7127 0 -2012.3096 12209.282
390 1593.9074 -2114.5133 0 -2009.4386 13050.071
400 1580.9099 -2110.9274 0 -2006.7096 12007.149
410 1499.3026 -2102.9454 0 -2004.1074 10088.553
420 1368.9435 -2091.8877 0 -2001.6433 8465.3083
430 1297.2041 -2084.7532 0 -1999.2381 7269.5758
440 1450.1063 -2092.2353 0 -1996.6405 7033.8027
450 1534.8081 -2094.9394 0 -1993.7608 9081.5997
460 1556.639 -2093.5424 0 -1990.9246 12400.015
470 1803.1464 -2106.8774 0 -1988.0092 14192.515
480 1865.4976 -2108.05 0 -1985.0714 16740.251
490 1809.642 -2101.8102 0 -1982.5137 17670.617
500 1875.0318 -2103.7815 0 -1980.1744 15726.048
510 1835.5401 -2099.0223 0 -1978.0186 13590.87
520 1592.2743 -2081.0889 0 -1976.1219 12889.185
530 1621.098 -2081.1646 0 -1974.2975 12097.358
540 1787.4042 -2090.0335 0 -1972.203 11006.55
550 1629.769 -2077.5584 0 -1970.1196 11828.612
560 1633.9967 -2075.8478 0 -1968.1303 13013.747
570 1867.8884 -2089.0683 0 -1965.9321 12589.17
580 1897.3799 -2088.7925 0 -1963.7122 12142.767
590 1675.1213 -2072.2289 0 -1961.8004 12668.905
600 1852.5707 -2082.1073 0 -1959.9809 11872.082
610 1895.1634 -2083.0113 0 -1958.0771 12732.408
620 1759.7637 -2072.4168 0 -1956.4085 14720.014
630 1867.9005 -2077.9673 0 -1954.8303 15446.507
640 1882.4501 -2077.3643 0 -1953.2682 16189.673
650 1830.0215 -2072.5142 0 -1951.8743 15952.621
660 1989.6605 -2081.7336 0 -1950.5699 14441.731
670 2019.3348 -2082.5674 0 -1949.4475 13093.568
680 1806.7881 -2067.7448 0 -1948.6365 13695.415
690 1860.9944 -2070.6335 0 -1947.9518 13711.769
700 2035.4273 -2081.5085 0 -1947.3277 13969.607
710 1924.1115 -2073.7877 0 -1946.9451 14669.272
720 1925.0897 -2073.7075 0 -1946.8005 14665.913
730 1979.7127 -2077.3504 0 -1946.8425 14625.754
740 1932.6041 -2074.5197 0 -1947.1173 15051.1
750 1873.6645 -2071.0745 0 -1947.5575 14804.579
760 1916.3833 -2074.4703 0 -1948.1372 13868.322
770 1893.2199 -2073.6709 0 -1948.8647 14320.209
780 1868.0258 -2072.8444 0 -1949.6991 13913.255
790 1903.3142 -2076.1305 0 -1950.6589 13542.781
800 1852.3079 -2073.8193 0 -1951.7102 13663.021
810 1874.015 -2076.3795 0 -1952.8394 12583.329
820 1897.7242 -2079.181 0 -1954.0779 12629.436
830 1810.9511 -2074.7734 0 -1955.3907 13791.194
840 1751.9411 -2072.1105 0 -1956.6178 14705.479
850 1904.2872 -2083.4009 0 -1957.8652 14745.454
860 1916.5803 -2085.6068 0 -1959.2607 14829.039
870 1838.661 -2081.9371 0 -1960.7276 14932.396
880 1847.5879 -2084.017 0 -1962.219 14581.23
890 1850.4293 -2085.7191 0 -1963.7338 13109.312
900 1822.6233 -2085.4213 0 -1965.2691 13769.397
910 1786.0307 -2084.4806 0 -1966.7407 13450.462
920 1823.0469 -2088.3777 0 -1968.1976 12242.2
930 1731.0515 -2083.7104 0 -1969.5949 11686.755
940 1635.923 -2078.6209 0 -1970.7765 11861.596
950 1731.8445 -2085.9611 0 -1971.7933 11269.332
960 1735.3582 -2087.1207 0 -1972.7212 11587.883
970 1672.4435 -2083.7706 0 -1973.5187 12217.898
980 1703.4917 -2086.4744 0 -1974.1757 12431.952
990 1733.7211 -2089.007 0 -1974.7155 12829.553
1000 1764.9513 -2091.5262 0 -1975.1759 13614.2
Loop time of 3.8726 on 1 procs for 1000 steps with 511 atoms
Pair time (%) = 3.78509 (97.7403)
Neigh time (%) = 0.0425732 (1.09934)
Comm time (%) = 0.0137811 (0.355861)
Outpt time (%) = 0.00131321 (0.0339103)
Other time (%) = 0.0298429 (0.770615)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 13440 ave 13440 max 13440 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13440
Ave neighs/atom = 26.3014
Neighbor list builds = 44
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 1764.9513 -2091.5262 -2091.5262 13614.2 -13614.2
1010 1764.9513 -2212.5976 -2212.5976 8682.8748 -8682.8748
1018 1764.9513 -2213.2997 -2213.2997 8735.7723 -8735.7723
Loop time of 0.0826561 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1000 1764.9513 -2091.5262 -2091.5262 13614.2 -13614.2
1010 1768.0231 -2089.8576 -2089.8576 14069.687 -14069.687
1020 1840.9705 -2093.0158 -2093.0158 13640.395 -13640.395
1030 1755.752 -2090.5439 -2090.5439 13280.689 -13280.689
1040 1826.8029 -2092.7589 -2092.7589 13181.779 -13181.779
1050 1776.3468 -2091.6533 -2091.6533 13954.866 -13954.866
1060 1773.3034 -2090.3356 -2090.3356 13916.088 -13916.088
1070 1795.8634 -2090.4918 -2090.4918 13926.917 -13926.917
1080 1795.808 -2090.644 -2090.644 14030.734 -14030.734
1090 1805.9489 -2091.4575 -2091.4575 14139.145 -14139.145
1100 1776.3872 -2090.3308 -2090.3308 13931.217 -13931.217
Loop time of 0.398833 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1000 1776.3872 -2090.3308 -2090.3308 13931.217 -13931.217
1010 1712.3527 -2086.4783 -2086.4783 13676.101 -13676.101
1020 1773.2651 -2090.7926 -2090.7926 11769.858 -11769.858
1030 1745.811 -2089.2242 -2089.2242 11082.566 -11082.566
1040 1685.4357 -2085.405 -2085.405 11445.939 -11445.939
1050 1707.5011 -2086.8974 -2086.8974 11100.371 -11100.371
1060 1724.8482 -2087.9616 -2087.9616 11269.4 -11269.4
1070 1692.6868 -2085.6478 -2085.6478 12051.435 -12051.435
1080 1719.7035 -2087.1262 -2087.1262 11754.86 -11754.86
1090 1717.3779 -2086.5464 -2086.5464 10848.031 -10848.031
1100 1695.2395 -2084.5596 -2084.5596 10561.497 -10561.497
Loop time of 0.404817 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1100 1695.2395 -2084.5596 -2084.5596 10561.497 -10561.497
1118 1695.2395 -2213.2819 -2213.2819 8253.375 -8253.375
Loop time of 0.0784061 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1100 1695.2395 -2085.5621 -2085.5621 12052.794 -12052.794
1110 1759.7112 -2089.1757 -2089.1757 11420.522 -11420.522
1120 1719.3433 -2085.7874 -2085.7874 12104.819 -12104.819
1130 1656.7898 -2080.863 -2080.863 11757.729 -11757.729
1140 1747.6443 -2085.9116 -2085.9116 11751.355 -11751.355
1150 1726.5994 -2083.4603 -2083.4603 11696.227 -11696.227
1160 1722.7632 -2082.097 -2082.097 11467.602 -11467.602
1170 1859.5796 -2089.9139 -2089.9139 11963.175 -11963.175
1180 1821.2672 -2086.1996 -2086.1996 13940.393 -13940.393
1190 1724.5395 -2078.7249 -2078.7249 15197.593 -15197.593
1200 1876.9955 -2087.6513 -2087.6513 14394.071 -14394.071
Loop time of 0.404942 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1200 1876.9955 -2087.6513 -2087.6513 14394.071 -14394.071
1216 1876.9955 -2213.3001 -2213.3001 9506.9447 -9506.9447
Loop time of 0.069859 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1200 1876.9955 -2087.6513 -2087.6513 14394.071 -14394.071
1210 1748.5027 -2086.5985 -2086.5985 13477.545 -13477.545
1220 1873.206 -2090.297 -2090.297 13690.876 -13690.876
1230 1799.2263 -2089.1831 -2089.1831 12948.344 -12948.344
1240 1755.6743 -2085.2322 -2085.2322 12896.7 -12896.7
1250 1799.916 -2084.1788 -2084.1788 12267.266 -12267.266
1260 1853.4935 -2086.658 -2086.658 13132.756 -13132.756
1270 1707.9154 -2079.6013 -2079.6013 12541.979 -12541.979
1280 1865.0991 -2082.8694 -2082.8694 12628.918 -12628.918
1290 1792.7221 -2081.4252 -2081.4252 11681.254 -11681.254
1300 1774.5114 -2078.7833 -2078.7833 12833.515 -12833.515
Loop time of 0.401082 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1200 1774.5114 -2078.7833 -2078.7833 12833.515 -12833.515
1210 1880.2753 -2084.7794 -2084.7794 12098.962 -12098.962
1220 1818.22 -2079.765 -2079.765 11730.115 -11730.115
1230 1776.9489 -2076.1976 -2076.1976 12691.405 -12691.405
1240 1917.7053 -2084.6275 -2084.6275 12965.205 -12965.205
1250 1902.4756 -2082.8622 -2082.8622 12981.253 -12981.253
1260 1773.9381 -2073.7791 -2073.7791 13163.414 -13163.414
1270 1831.2137 -2076.9757 -2076.9757 12749.983 -12749.983
1280 1909.2985 -2081.5636 -2081.5636 12187.88 -12187.88
1290 1783.9267 -2072.8303 -2072.8303 12773.94 -12773.94
1300 1796.286 -2073.217 -2073.217 12103.505 -12103.505
Loop time of 0.406408 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1300 1796.286 -2073.217 -2073.217 12103.505 -12103.505
1316 1796.286 -2213.2427 -2213.2427 8948.5426 -8948.5426
Loop time of 0.0667951 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1300 1796.286 -2087.163 -2087.163 12898.861 -12898.861
1310 1822.9931 -2088.4635 -2088.4635 13268.024 -13268.024
1320 1786.9809 -2085.6534 -2085.6534 11674.271 -11674.271
1330 1790.1957 -2085.4338 -2085.4338 11382.56 -11382.56
1340 1726.7764 -2080.7832 -2080.7832 11763.011 -11763.011
1350 1765.8778 -2082.8376 -2082.8376 11233.94 -11233.94
1360 1774.2034 -2082.7941 -2082.7941 10282.68 -10282.68
1370 1666.6126 -2075.0672 -2075.0672 10548.535 -10548.535
1380 1680.5297 -2075.2375 -2075.2375 11659.582 -11659.582
1390 1793.4394 -2081.7681 -2081.7681 12448.884 -12448.884
1400 1905.2561 -2088.1648 -2088.1648 13379.381 -13379.381
Loop time of 0.405197 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1400 1905.2561 -2088.1648 -2088.1648 13379.381 -13379.381
1420 1905.2561 -2213.3144 -2213.3144 9698.8994 -9698.8994
Loop time of 0.0954158 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1400 1905.2561 -2088.1648 -2088.1648 13379.381 -13379.381
1410 1774.4051 -2079.5711 -2079.5711 13488.205 -13488.205
1420 1829.4154 -2080.5978 -2080.5978 13751.25 -13751.25
1430 1851.2033 -2083.0872 -2083.0872 12498.845 -12498.845
1440 1755.8872 -2079.3406 -2079.3406 12452.402 -12452.402
1450 1804.3802 -2078.759 -2078.759 13993.109 -13993.109
1460 1884.3691 -2083.448 -2083.448 13170.851 -13170.851
1470 1839.897 -2085.2586 -2085.2586 13423.334 -13423.334
1480 1851.4486 -2087.8651 -2087.8651 13518.48 -13518.48
1490 1815.1706 -2088.1191 -2088.1191 13198.588 -13198.588
1500 1796.5751 -2087.1636 -2087.1636 13390.796 -13390.796
Loop time of 0.404774 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1400 1796.5751 -2087.1636 -2087.1636 13390.796 -13390.796
1410 1844.0954 -2089.5757 -2089.5757 12213.93 -12213.93
1420 1722.6248 -2080.8706 -2080.8706 11975.191 -11975.191
1430 1711.5694 -2079.4182 -2079.4182 12007.431 -12007.431
1440 1807.4864 -2084.8985 -2084.8985 11651.207 -11651.207
1450 1841.0046 -2086.2416 -2086.2416 11994.885 -11994.885
1460 1703.9208 -2076.3752 -2076.3752 12914.67 -12914.67
1470 1751.6279 -2078.6616 -2078.6616 12681.322 -12681.322
1480 1923.0387 -2088.9994 -2088.9994 12267.054 -12267.054
1490 1910.9354 -2087.3393 -2087.3393 12875.768 -12875.768
1500 1814.3345 -2080.2802 -2080.2802 13742.56 -13742.56
Loop time of 0.408207 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1500 1814.3345 -2080.2802 -2080.2802 13742.56 -13742.56
1520 1814.3345 -2213.2885 -2213.2885 9068.2013 -9068.2013
Loop time of 0.0946791 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1500 1814.3345 -2080.2802 -2080.2802 13742.56 -13742.56
1510 1861.5673 -2082.7836 -2082.7836 13474.394 -13474.394
1520 1809.7911 -2078.8033 -2078.8033 12818.516 -12818.516
1530 1755.2845 -2074.6788 -2074.6788 12301.065 -12301.065
1540 1845.1966 -2080.0437 -2080.0437 12087.827 -12087.827
1550 1860.4567 -2080.5052 -2080.5052 11942.542 -11942.542
1560 1801.4846 -2076.1483 -2076.1483 12428.07 -12428.07
1570 1816.1026 -2076.6626 -2076.6626 13366.05 -13366.05
1580 1889.0795 -2081.0577 -2081.0577 13579.026 -13579.026
1590 1816.7327 -2075.9316 -2075.9316 12993.355 -12993.355
1600 1881.7661 -2079.9497 -2079.9497 13154.519 -13154.519
Loop time of 0.411647 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1600 1881.7661 -2079.9497 -2079.9497 13154.519 -13154.519
1620 1881.7661 -2213.3208 -2213.3208 9538.9205 -9538.9205
Loop time of 0.0900459 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1600 1881.7661 -2079.9497 -2079.9497 13154.519 -13154.519
1610 1835.3737 -2076.6779 -2076.6779 12898.536 -12898.536
1620 1828.8122 -2076.0976 -2076.0976 12367.521 -12367.521
1630 1909.4557 -2081.3267 -2081.3267 12174.734 -12174.734
1640 1860.7602 -2078.1358 -2078.1358 12273.383 -12273.383
1650 1846.435 -2077.312 -2077.312 12169.973 -12169.973
1660 1893.7748 -2080.6316 -2080.6316 13083.049 -13083.049
1670 1910.9077 -2082.0981 -2082.0981 13382.159 -13382.159
1680 1825.8649 -2076.9434 -2076.9434 14129.966 -14129.966
1690 1824.78 -2077.3787 -2077.3787 13962.169 -13962.169
1700 1847.4368 -2079.4239 -2079.4239 13743.769 -13743.769
Loop time of 0.411496 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1700 1847.4368 -2079.4239 -2079.4239 13743.769 -13743.769
1719 1847.4368 -2213.3063 -2213.3063 9303.0343 -9303.0343
Loop time of 0.0843339 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1700 1847.4368 -2087.6647 -2087.6647 12760.942 -12760.942
1710 1734.6814 -2080.7937 -2080.7937 12962.211 -12962.211
1720 1710.2016 -2079.6676 -2079.6676 12111.814 -12111.814
1730 1767.796 -2083.8521 -2083.8521 11760.429 -11760.429
1740 1830.6146 -2088.3603 -2088.3603 12100.287 -12100.287
1750 1818.6121 -2087.9665 -2087.9665 12487.462 -12487.462
1760 1800.3385 -2087.1855 -2087.1855 12277.436 -12277.436
1770 1794.2396 -2087.2142 -2087.2142 11879.932 -11879.932
1780 1758.3735 -2085.267 -2085.267 11711.265 -11711.265
1790 1690.8403 -2081.1557 -2081.1557 11307.898 -11307.898
1800 1705.9352 -2082.3754 -2082.3754 11796.945 -11796.945
Loop time of 0.402617 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1800 1705.9352 -2082.3754 -2082.3754 11796.945 -11796.945
1817 1705.9352 -2213.2953 -2213.2953 8328.1057 -8328.1057
Loop time of 0.073926 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1800 1705.9352 -2086.3241 -2086.3241 13691.613 -13691.613
1810 1838.3444 -2095.2285 -2095.2285 13740.51 -13740.51
1820 1659.2342 -2083.5493 -2083.5493 13816.697 -13816.697
1830 1764.203 -2090.5078 -2090.5078 11818.545 -11818.545
1840 1824.5859 -2094.4771 -2094.4771 11689.913 -11689.913
1850 1554.2092 -2076.5765 -2076.5765 13114.216 -13114.216
1860 1621.3196 -2080.7337 -2080.7337 12821.904 -12821.904
1870 1819.436 -2093.2901 -2093.2901 11422.922 -11422.922
1880 1647.8199 -2081.3802 -2081.3802 12649.571 -12649.571
1890 1708.729 -2084.7107 -2084.7107 13622.22 -13622.22
1900 2016.2792 -2104.1532 -2104.1532 14301.182 -14301.182
Loop time of 0.405959 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1900 2016.2792 -2104.1532 -2104.1532 14301.182 -14301.182
1918 2016.2792 -2213.3036 -2213.3036 10463.653 -10463.653
Loop time of 0.081908 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1900 2016.2792 -2104.1532 -2104.1532 14301.182 -14301.182
1910 1774.0282 -2082.7355 -2082.7355 13427.246 -13427.246
1920 1907.071 -2089.0563 -2089.0563 13241.652 -13241.652
1930 1807.249 -2088.8683 -2088.8683 12954.733 -12954.733
1940 1759.8304 -2085.5703 -2085.5703 12719.331 -12719.331
1950 1879.4877 -2090.1659 -2090.1659 13108.619 -13108.619
1960 1732.6399 -2085.1217 -2085.1217 12090.042 -12090.042
1970 1805.7391 -2084.8602 -2084.8602 13047.636 -13047.636
1980 1762.2623 -2081.7323 -2081.7323 12136.361 -12136.361
1990 1888.198 -2086.8875 -2086.8875 13081.416 -13081.416
2000 1716.0072 -2080.7323 -2080.7323 12593.867 -12593.867
Loop time of 0.404363 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1900 1716.0072 -2080.7323 -2080.7323 12593.867 -12593.867
1910 1758.3173 -2082.8511 -2082.8511 12427.317 -12427.317
1920 1805.2325 -2085.1868 -2085.1868 12757.457 -12757.457
1930 1792.9618 -2083.619 -2083.619 13503.347 -13503.347
1940 1801.1953 -2083.4074 -2083.4074 14112.753 -14112.753
1950 1836.0788 -2084.96 -2084.96 14151.387 -14151.387
1960 1856.2673 -2085.5891 -2085.5891 14431.077 -14431.077
1970 1838.7353 -2083.8002 -2083.8002 14410.454 -14410.454
1980 1858.3026 -2084.5287 -2084.5287 13894.657 -13894.657
1990 1869.6109 -2084.7899 -2084.7899 13517.649 -13517.649
2000 1762.9686 -2077.3419 -2077.3419 13790.214 -13790.214
Loop time of 0.407885 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2000 1762.9686 -2077.3419 -2077.3419 13790.214 -13790.214
2018 1762.9686 -2213.2744 -2213.2744 8719.7774 -8719.7774
Loop time of 0.0792379 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2000 1762.9686 -2077.3419 -2077.3419 13790.214 -13790.214
2010 1796.1726 -2079.1236 -2079.1236 12969.272 -12969.272
2020 1800.824 -2078.9819 -2078.9819 12656.681 -12656.681
2030 1811.9419 -2079.2717 -2079.2717 13576.195 -13576.195
2040 1863.0719 -2082.2086 -2082.2086 13853.312 -13853.312
2050 1835.4719 -2080.0147 -2080.0147 13560.299 -13560.299
2060 1799.3276 -2077.3053 -2077.3053 13140.862 -13140.862
2070 1832.1323 -2079.1555 -2079.1555 13428.16 -13428.16
2080 1835.2331 -2079.0662 -2079.0662 14276.717 -14276.717
2090 1853.312 -2080.0085 -2080.0085 15653.942 -15653.942
2100 1893.7057 -2082.4893 -2082.4893 16495.887 -16495.887
Loop time of 0.409262 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2100 1893.7057 -2082.4893 -2082.4893 16495.887 -16495.887
2120 1893.7057 -2213.31 -2213.31 9619.9705 -9619.9705
Loop time of 0.0854859 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2100 1893.7057 -2082.9637 -2082.9637 12149.243 -12149.243
2110 1847.0322 -2079.8 -2079.8 12700.583 -12700.583
2120 1835.3859 -2079.0245 -2079.0245 13703.719 -13703.719
2130 1844.4758 -2079.6664 -2079.6664 13897.973 -13897.973
2140 1842.7138 -2079.6526 -2079.6526 13308.603 -13308.603
2150 1850.2994 -2080.32 -2080.32 11761.856 -11761.856
2160 1860.4543 -2081.2432 -2081.2432 10575.83 -10575.83
2170 1801.9382 -2077.7054 -2077.7054 11552.34 -11552.34
2180 1778.4832 -2076.5031 -2076.5031 12291.924 -12291.924
2190 1795.7049 -2077.9669 -2077.9669 12905.545 -12905.545
2200 1866.2313 -2082.9789 -2082.9789 13325.123 -13325.123
Loop time of 0.409066 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2200 1866.2313 -2082.9789 -2082.9789 13325.123 -13325.123
2218 1866.2313 -2213.2747 -2213.2747 9436.2647 -9436.2647
Loop time of 0.0764279 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2200 1866.2313 -2082.9789 -2082.9789 13325.123 -13325.123
2210 1729.0096 -2086.7073 -2086.7073 12711.066 -12711.066
2220 1783.5771 -2085.9921 -2085.9921 12412.287 -12412.287
2230 1773.7489 -2084.6394 -2084.6394 11920.082 -11920.082
2240 1806.9924 -2085.4997 -2085.4997 11931.524 -11931.524
2250 1778.4199 -2084.4813 -2084.4813 11718.165 -11718.165
2260 1741.7805 -2081.0247 -2081.0247 12896.049 -12896.049
2270 1802.0248 -2081.5405 -2081.5405 12806.844 -12806.844
2280 1761.0213 -2079.345 -2079.345 12392.424 -12392.424
2290 1874.7024 -2084.6806 -2084.6806 12967.892 -12967.892
2300 1773.016 -2083.3451 -2083.3451 12557.602 -12557.602
Loop time of 0.40381 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2200 1773.016 -2083.3451 -2083.3451 12557.602 -12557.602
2210 1754.3271 -2082.5393 -2082.5393 11845.323 -11845.323
2220 1735.7856 -2081.7019 -2081.7019 11197.024 -11197.024
2230 1745.7899 -2082.6878 -2082.6878 10290.088 -10290.088
2240 1783.4029 -2085.46 -2085.46 10398.174 -10398.174
2250 1746.2925 -2083.2856 -2083.2856 11606.704 -11606.704
2260 1674.989 -2078.787 -2078.787 11477.748 -11477.748
2270 1742.8803 -2083.3535 -2083.3535 11728.746 -11728.746
2280 1813.742 -2088.0471 -2088.0471 11766.749 -11766.749
2290 1761.9893 -2084.6481 -2084.6481 12135.212 -12135.212
2300 1755.15 -2084.1763 -2084.1763 12421.621 -12421.621
Loop time of 0.407367 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2300 1755.15 -2084.1763 -2084.1763 12421.621 -12421.621
2319 1755.15 -2213.3127 -2213.3127 8669.1055 -8669.1055
Loop time of 0.0857038 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2300 1755.15 -2088.3257 -2088.3257 12659.396 -12659.396
2310 1735.1121 -2086.8898 -2086.8898 14017.441 -14017.441
2320 1857.3817 -2094.7844 -2094.7844 12919.269 -12919.269
2330 1764.5002 -2088.4745 -2088.4745 12758.723 -12758.723
2340 1708.2044 -2084.5448 -2084.5448 11530.545 -11530.545
2350 1716.2798 -2084.719 -2084.719 10611.498 -10611.498
2360 1632.8877 -2078.6877 -2078.6877 10248.136 -10248.136
2370 1591.7472 -2075.1919 -2075.1919 9695.8831 -9695.8831
2380 1748.7695 -2084.4218 -2084.4218 9907.1273 -9907.1273
2390 1827.6168 -2088.2146 -2088.2146 12557.45 -12557.45
2400 1815.5439 -2085.9837 -2085.9837 14539.65 -14539.65
Loop time of 0.40522 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2400 1815.5439 -2085.9837 -2085.9837 14539.65 -14539.65
2417 1815.5439 -2213.2814 -2213.2814 9082.4404 -9082.4404
Loop time of 0.0751441 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2400 1815.5439 -2085.9837 -2085.9837 14539.65 -14539.65
2410 1915.7237 -2089.7427 -2089.7427 12770.389 -12770.389
2420 1741.0374 -2084.6412 -2084.6412 12546.024 -12546.024
2430 1816.3609 -2084.5695 -2084.5695 12524.307 -12524.307
2440 1850.7859 -2086.893 -2086.893 11932.085 -11932.085
2450 1732.0764 -2081.5387 -2081.5387 12544.68 -12544.68
2460 1886.2676 -2086.439 -2086.439 12818.408 -12818.408
2470 1721.8063 -2080.6343 -2080.6343 12242.28 -12242.28
2480 1829.9216 -2081.9868 -2081.9868 12875.094 -12875.094
2490 1798.9573 -2081.3591 -2081.3591 13283.118 -13283.118
2500 1877.6923 -2085.9938 -2085.9938 13717.146 -13717.146
Loop time of 0.401486 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2400 1877.6923 -2085.9938 -2085.9938 13717.146 -13717.146
2410 1805.3325 -2080.8416 -2080.8416 14579.288 -14579.288
2420 1801.1726 -2080.2605 -2080.2605 14645.78 -14645.78
2430 1865.9245 -2084.2472 -2084.2472 13799.716 -13799.716
2440 1878.9171 -2084.9185 -2084.9185 13701.347 -13701.347
2450 1790.8157 -2079.0088 -2079.0088 13198.167 -13198.167
2460 1801.8082 -2079.6593 -2079.6593 12804.796 -12804.796
2470 1797.2233 -2079.2783 -2079.2783 13932.587 -13932.587
2480 1769.52 -2077.3565 -2077.3565 13972.364 -13972.364
2490 1871.3543 -2083.9764 -2083.9764 13823.979 -13823.979
2500 1895.3668 -2085.5282 -2085.5282 14028.193 -14028.193
Loop time of 0.407277 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2500 1895.3668 -2085.5282 -2085.5282 14028.193 -14028.193
2518 1895.3668 -2213.3171 -2213.3171 9633.2742 -9633.2742
Loop time of 0.0790908 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2500 1895.3668 -2085.5282 -2085.5282 14028.193 -14028.193
2510 1869.8104 -2083.9504 -2083.9504 14491.442 -14491.442
2520 1803.0741 -2079.7291 -2079.7291 14019.189 -14019.189
2530 1823.1788 -2081.2743 -2081.2743 13635.326 -13635.326
2540 1800.2867 -2080.0035 -2080.0035 14010.572 -14010.572
2550 1828.9783 -2082.1575 -2082.1575 13714.394 -13714.394
2560 1881.6485 -2085.976 -2085.976 13058.642 -13058.642
2570 1772.4537 -2079.2027 -2079.2027 14080.862 -14080.862
2580 1805.2429 -2081.8195 -2081.8195 13640.15 -13640.15
2590 1869.3324 -2086.5742 -2086.5742 13047.134 -13047.134
2600 1796.867 -2082.4373 -2082.4373 13224.706 -13224.706
Loop time of 0.408489 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2600 1796.867 -2082.4373 -2082.4373 13224.706 -13224.706
2618 1796.867 -2213.2937 -2213.2937 8958.1498 -8958.1498
Loop time of 0.071373 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2600 1796.867 -2082.4373 -2082.4373 13224.706 -13224.706
2610 1802.6643 -2083.342 -2083.342 11994.785 -11994.785
2620 1803.9207 -2084.414 -2084.414 11635.164 -11635.164
2630 1768.4732 -2083.216 -2083.216 11195.997 -11195.997
2640 1817.2134 -2085.3387 -2085.3387 11833.757 -11833.757
2650 1850.0509 -2089.7668 -2089.7668 11362.265 -11362.265
2660 1708.7921 -2084.9337 -2084.9337 10409.943 -10409.943
2670 1752.9645 -2083.0376 -2083.0376 10171.006 -10171.006
2680 1733.6815 -2079.8226 -2079.8226 11759.735 -11759.735
2690 1777.3162 -2079.4658 -2079.4658 11285.073 -11285.073
2700 1780.1943 -2079.2519 -2079.2519 12213.79 -12213.79
Loop time of 0.398683 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2600 1780.1943 -2079.2519 -2079.2519 12213.79 -12213.79
2610 1746.9585 -2078.0203 -2078.0203 13027.376 -13027.376
2620 1857.2789 -2086.1675 -2086.1675 13264.945 -13264.945
2630 1891.2521 -2089.2926 -2089.2926 12670.387 -12670.387
2640 1796.637 -2083.905 -2083.905 12478.573 -12478.573
2650 1741.2685 -2080.9505 -2080.9505 12317.517 -12317.517
2660 1805.5574 -2085.7371 -2085.7371 12106.005 -12106.005
2670 1771.8977 -2083.9694 -2083.9694 12962.924 -12962.924
2680 1711.4061 -2080.288 -2080.288 14121.523 -14121.523
2690 1858.0183 -2090.1762 -2090.1762 13291.477 -13291.477
2700 1838.5355 -2089.1089 -2089.1089 13702.529 -13702.529
Loop time of 0.40357 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2700 1838.5355 -2089.1089 -2089.1089 13702.529 -13702.529
2718 1838.5355 -2213.2859 -2213.2859 9238.9808 -9238.9808
Loop time of 0.0832069 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2700 1838.5355 -2089.1089 -2089.1089 13702.529 -13702.529
2710 1774.7686 -2085.128 -2085.128 13300.887 -13300.887
2720 1839.3884 -2089.5765 -2089.5765 13322.286 -13322.286
2730 1848.9734 -2090.4311 -2090.4311 12381.462 -12381.462
2740 1652.1266 -2077.6365 -2077.6365 11722.405 -11722.405
2750 1673.4321 -2079.0859 -2079.0859 10859.387 -10859.387
2760 1736.9228 -2083.1572 -2083.1572 10327.062 -10327.062
2770 1735.8621 -2082.8831 -2082.8831 11471.944 -11471.944
2780 1802.6631 -2087.0351 -2087.0351 11844.925 -11844.925
2790 1797.5979 -2086.437 -2086.437 12050.594 -12050.594
2800 1772.4707 -2084.5278 -2084.5278 12885.826 -12885.826
Loop time of 0.403676 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2800 1772.4707 -2084.5278 -2084.5278 12885.826 -12885.826
2817 1772.4707 -2213.2994 -2213.2994 8788.498 -8788.498
Loop time of 0.0722508 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2800 1772.4707 -2084.5278 -2084.5278 12885.826 -12885.826
2810 1788.0397 -2085.2771 -2085.2771 13123.426 -13123.426
2820 1831.2464 -2087.8518 -2087.8518 12673.574 -12673.574
2830 1743.4114 -2081.7896 -2081.7896 13066.36 -13066.36
2840 1755.5989 -2082.2867 -2082.2867 13031.535 -13031.535
2850 1871.213 -2089.5583 -2089.5583 13088.117 -13088.117
2860 1820.5044 -2085.8967 -2085.8967 14054.93 -14054.93
2870 1804.2018 -2084.5559 -2084.5559 14287.296 -14287.296
2880 1838.5761 -2086.5677 -2086.5677 13105.322 -13105.322
2890 1732.0926 -2079.2996 -2079.2996 12808.515 -12808.515
2900 1687.6862 -2076.0516 -2076.0516 11823.268 -11823.268
Loop time of 0.426849 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2900 1687.6862 -2076.0516 -2076.0516 11823.268 -11823.268
2917 1687.6862 -2213.258 -2213.258 8204.3947 -8204.3947
Loop time of 0.0782161 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2900 1687.6862 -2076.0516 -2076.0516 11823.268 -11823.268
2910 1810.0632 -2083.67 -2083.67 10723.225 -10723.225
2920 1748.9758 -2079.0976 -2079.0976 12060.108 -12060.108
2930 1751.5908 -2078.6657 -2078.6657 12791.425 -12791.425
2940 1838.7023 -2083.6783 -2083.6783 13260.13 -13260.13
2950 1883.1789 -2085.8378 -2085.8378 13268.034 -13268.034
2960 1821.7492 -2081.0324 -2081.0324 13707.928 -13707.928
2970 1899.0671 -2085.3931 -2085.3931 14048.633 -14048.633
2980 1923.3543 -2086.2737 -2086.2737 14581.955 -14581.955
2990 1793.3815 -2077.0772 -2077.0772 14609.194 -14609.194
3000 1853.0706 -2080.3808 -2080.3808 14059.98 -14059.98
Loop time of 0.405199 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
3000 1853.0706 -2080.3808 -2080.3808 14059.98 -14059.98
3019 1853.0706 -2213.315 -2213.315 9346.3242 -9346.3242
Loop time of 0.082895 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
3000 1853.0706 -2080.3808 -2080.3808 14059.98 -14059.98
Loop time of 13.0158 on 1 procs for 19 steps with 511 atoms
PRD stats:
Dephase time (%) = 2.81303 (21.6124)
Dynamics time (%) = 8.15515 (62.6557)
Quench time (%) = 1.6044 (12.3266)
Other time (%) = 0.272033 (2.09002)
Nlocal: 511 ave 511 max 511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1017 ave 1017 max 1017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 13428 ave 13428 max 13428 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13428
Ave neighs/atom = 26.2779
Neighbor list builds = 97
Dangerous builds = 0
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