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lammps/examples/prd/log.prd.3.10Sep10.linux.4
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LAMMPS (10 Sep 2010)
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
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 3.86403 on 1 procs for 1000 steps with 511 atoms
Pair time (%) = 3.77704 (97.7485)
Neigh time (%) = 0.0425396 (1.10091)
Comm time (%) = 0.0136774 (0.353966)
Outpt time (%) = 0.0012846 (0.033245)
Other time (%) = 0.0294981 (0.763401)
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 0.0824261 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 1834.8521 -2094.3013 -2094.3013 12230.025 -12230.025
1020 1788.4153 -2094.0289 -2094.0289 11526.376 -11526.376
1030 1718.6535 -2089.1334 -2089.1334 11778.672 -11778.672
1040 1758.9268 -2086.8503 -2086.8503 12461.878 -12461.878
1050 1812.0032 -2088.0691 -2088.0691 11504.047 -11504.047
1060 1675.9043 -2080.2513 -2080.2513 11187.457 -11187.457
1070 1878.1639 -2085.7821 -2085.7821 11141.419 -11141.419
1080 1754.6906 -2083.1783 -2083.1783 11883.271 -11883.271
1090 1755.0825 -2080.5598 -2080.5598 12810.039 -12810.039
1100 1773.4324 -2079.1267 -2079.1267 12213.815 -12213.815
Loop time of 0.401035 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1000 1773.4324 -2079.1267 -2079.1267 12213.815 -12213.815
1010 1768.6075 -2079.0905 -2079.0905 12599.877 -12599.877
1020 1778.9872 -2080.0251 -2080.0251 11999.911 -11999.911
1030 1775.3752 -2079.999 -2079.999 11956.363 -11956.363
1040 1811.4825 -2082.5736 -2082.5736 13045.817 -13045.817
1050 1857.444 -2085.8297 -2085.8297 13368.842 -13368.842
1060 1807.8684 -2082.8382 -2082.8382 14221.151 -14221.151
1070 1770.9296 -2080.6812 -2080.6812 14764.483 -14764.483
1080 1866.0553 -2087.2498 -2087.2498 12934.836 -12934.836
1090 1788.0574 -2082.429 -2082.429 12145.714 -12145.714
1100 1796.7073 -2083.3393 -2083.3393 13219.949 -13219.949
Loop time of 0.407474 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1100 1796.7073 -2083.3393 -2083.3393 13219.949 -13219.949
1119 1796.7073 -2213.2857 -2213.2857 8950.2482 -8950.2482
Loop time of 0.0804451 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1100 1796.7073 -2085.5621 -2085.5621 12749.682 -12749.682
1110 1750.5827 -2082.8155 -2082.8155 11973.974 -11973.974
1120 1748.5509 -2082.9291 -2082.9291 10734.144 -10734.144
1130 1673.4261 -2078.1286 -2078.1286 10562.538 -10562.538
1140 1654.6136 -2076.8965 -2076.8965 11764.85 -11764.85
1150 1724.3547 -2081.3371 -2081.3371 11837.922 -11837.922
1160 1789.0551 -2085.3383 -2085.3383 11666.866 -11666.866
1170 1753.7677 -2082.7026 -2082.7026 12675.689 -12675.689
1180 1796.824 -2085.1982 -2085.1982 13903.742 -13903.742
1190 1872.0159 -2089.7921 -2089.7921 14584.813 -14584.813
1200 1916.4398 -2092.4391 -2092.4391 14959.949 -14959.949
Loop time of 0.403266 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1200 1916.4398 -2092.4391 -2092.4391 14959.949 -14959.949
1217 1916.4398 -2213.3155 -2213.3155 9778.489 -9778.489
Loop time of 0.0776191 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1200 1916.4398 -2092.4391 -2092.4391 14959.949 -14959.949
1210 1675.7593 -2082.4079 -2082.4079 14585.22 -14585.22
1220 1845.2242 -2085.095 -2085.095 14281.38 -14281.38
1230 1779.4946 -2083.466 -2083.466 14423.928 -14423.928
1240 1861.3885 -2087.2255 -2087.2255 13713.134 -13713.134
1250 1872.7715 -2091.7812 -2091.7812 12764.426 -12764.426
1260 1825.2394 -2093.2555 -2093.2555 12369.817 -12369.817
1270 1839.9173 -2095.7337 -2095.7337 13020.922 -13020.922
1280 1799.7895 -2095.606 -2095.606 13163.659 -13163.659
1290 1715.9861 -2089.9263 -2089.9263 13140.033 -13140.033
1300 1795.312 -2089.4428 -2089.4428 13766.346 -13766.346
Loop time of 0.400685 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1200 1795.312 -2089.4428 -2089.4428 13766.346 -13766.346
1210 1768.9906 -2087.5243 -2087.5243 12982.75 -12982.75
1220 1705.7092 -2083.1216 -2083.1216 12557.139 -12557.139
1230 1724.1144 -2084.0042 -2084.0042 11625.882 -11625.882
1240 1784.4172 -2087.553 -2087.553 11642.759 -11642.759
1250 1739.4891 -2084.1093 -2084.1093 12660.681 -12660.681
1260 1741.2481 -2083.6821 -2083.6821 13501.897 -13501.897
1270 1898.2074 -2093.4307 -2093.4307 13680.577 -13680.577
1280 1814.3041 -2087.3387 -2087.3387 13984.674 -13984.674
1290 1728.5937 -2081.1956 -2081.1956 14152.533 -14152.533
1300 1827.4489 -2087.163 -2087.163 13112.89 -13112.89
Loop time of 0.40548 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1300 1827.4489 -2087.163 -2087.163 13112.89 -13112.89
1318 1827.4489 -2213.2636 -2213.2636 9162.3198 -9162.3198
Loop time of 0.0793381 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1300 1827.4489 -2087.163 -2087.163 13112.89 -13112.89
1310 1824.6764 -2086.4198 -2086.4198 12595.394 -12595.394
1320 1704.6794 -2077.9725 -2077.9725 12519.487 -12519.487
1330 1733.9238 -2079.3053 -2079.3053 10955.938 -10955.938
1340 1767.4849 -2080.8047 -2080.8047 10529.7 -10529.7
1350 1762.8843 -2079.7423 -2079.7423 11122.068 -11122.068
1360 1815.5163 -2082.4132 -2082.4132 12334.647 -12334.647
1370 1830.8674 -2082.619 -2082.619 13476.773 -13476.773
1380 1836.8237 -2082.253 -2082.253 14022.573 -14022.573
1390 1853.5334 -2082.6462 -2082.6462 14666.103 -14666.103
1400 1859.7676 -2082.4142 -2082.4142 15051.952 -15051.952
Loop time of 0.406457 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1400 1859.7676 -2082.4142 -2082.4142 15051.952 -15051.952
1418 1859.7676 -2213.2763 -2213.2763 9381.7315 -9381.7315
Loop time of 0.0697041 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1400 1859.7676 -2082.4142 -2082.4142 15051.952 -15051.952
1410 1893.8876 -2088.047 -2088.047 14042.151 -14042.151
1420 1656.6444 -2078.0482 -2078.0482 13960.779 -13960.779
1430 1977.0382 -2089.1253 -2089.1253 14883.226 -14883.226
1440 1816.1299 -2089.7082 -2089.7082 12909.044 -12909.044
1450 1806.4515 -2089.692 -2089.692 11739.293 -11739.293
1460 1714.9443 -2083.6389 -2083.6389 11714.61 -11714.61
1470 1801.9111 -2083.2878 -2083.2878 11904.078 -11904.078
1480 1807.3084 -2083.283 -2083.283 11797.261 -11797.261
1490 1750.4004 -2079.5205 -2079.5205 12103.929 -12103.929
1500 1826.9416 -2080.7804 -2080.7804 13680.5 -13680.5
Loop time of 0.4006 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1400 1826.9416 -2080.7804 -2080.7804 13680.5 -13680.5
1410 1862.2011 -2082.6116 -2082.6116 13879.33 -13879.33
1420 1850.4127 -2081.4124 -2081.4124 13534.06 -13534.06
1430 1798.6982 -2077.6455 -2077.6455 13422.583 -13422.583
1440 1845.9989 -2080.4286 -2080.4286 13746.467 -13746.467
1450 1906.4945 -2084.1305 -2084.1305 14400.739 -14400.739
1460 1888.6219 -2082.7918 -2082.7918 14196.206 -14196.206
1470 1863.8249 -2081.1143 -2081.1143 14470.026 -14470.026
1480 1896.4747 -2083.342 -2083.342 14564.107 -14564.107
1490 1840.0294 -2079.7889 -2079.7889 15217.99 -15217.99
1500 1857.0723 -2081.1669 -2081.1669 14907.999 -14907.999
Loop time of 0.407088 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1500 1857.0723 -2081.1669 -2081.1669 14907.999 -14907.999
1520 1857.0723 -2213.2604 -2213.2604 9362.185 -9362.185
Loop time of 0.0960219 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1500 1857.0723 -2081.1669 -2081.1669 14907.999 -14907.999
1510 1862.6554 -2081.858 -2081.858 13573.264 -13573.264
1520 1832.9218 -2080.309 -2080.309 12402.702 -12402.702
1530 1785.3092 -2077.6036 -2077.6036 11814.149 -11814.149
1540 1825.9059 -2080.7261 -2080.7261 11770.252 -11770.252
1550 1795.8155 -2079.2124 -2079.2124 13174.86 -13174.86
1560 1744.7307 -2076.2845 -2076.2845 13250.941 -13250.941
1570 1794.5229 -2079.9675 -2079.9675 12122.881 -12122.881
1580 1797.9896 -2080.5822 -2080.5822 11926.482 -11926.482
1590 1775.9043 -2079.5023 -2079.5023 12677.412 -12677.412
1600 1832.3086 -2083.5913 -2083.5913 13977.106 -13977.106
Loop time of 0.404324 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1600 1832.3086 -2083.5913 -2083.5913 13977.106 -13977.106
1621 1832.3086 -2213.3137 -2213.3137 9196.559 -9196.559
Loop time of 0.0965209 on 1 procs for 21 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1600 1832.3086 -2083.5913 -2083.5913 13977.106 -13977.106
1610 1880.4604 -2087.2026 -2087.2026 15086.696 -15086.696
1620 1786.0535 -2081.4694 -2081.4694 14896.103 -14896.103
1630 1836.272 -2085.2962 -2085.2962 13775.173 -13775.173
1640 1892.5825 -2089.5967 -2089.5967 13148.608 -13148.608
1650 1771.3954 -2082.266 -2082.266 13180.554 -13180.554
1660 1722.0245 -2079.6093 -2079.6093 13182.384 -13182.384
1670 1827.7886 -2087.1366 -2087.1366 12746.428 -12746.428
1680 1789.6814 -2085.1909 -2085.1909 13160.817 -13160.817
1690 1721.5672 -2081.2173 -2081.2173 14170.727 -14170.727
1700 1844.2249 -2089.7859 -2089.7859 14599.737 -14599.737
Loop time of 0.402065 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1700 1844.2249 -2089.7859 -2089.7859 14599.737 -14599.737
1717 1844.2249 -2213.2611 -2213.2611 9275.9867 -9275.9867
Loop time of 0.0800231 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1700 1844.2249 -2087.6647 -2087.6647 12738.882 -12738.882
1710 1814.5475 -2086.2123 -2086.2123 14107.726 -14107.726
1720 1773.1656 -2084.0002 -2084.0002 14449.417 -14449.417
1730 1834.0635 -2088.5249 -2088.5249 13597.224 -13597.224
1740 1865.1657 -2091.147 -2091.147 12703.147 -12703.147
1750 1773.8268 -2085.7417 -2085.7417 12346.629 -12346.629
1760 1749.9529 -2084.7483 -2084.7483 12323.265 -12323.265
1770 1763.6027 -2086.1766 -2086.1766 11974.478 -11974.478
1780 1724.2073 -2084.0301 -2084.0301 11865.223 -11865.223
1790 1797.6762 -2089.2757 -2089.2757 11445.896 -11445.896
1800 1779.8767 -2088.4809 -2088.4809 10285.887 -10285.887
Loop time of 0.402711 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1800 1779.8767 -2088.4809 -2088.4809 10285.887 -10285.887
1816 1779.8767 -2213.2303 -2213.2303 8829.5454 -8829.5454
Loop time of 0.07076 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1800 1779.8767 -2086.3241 -2086.3241 14199.449 -14199.449
1810 1963.5412 -2098.9207 -2098.9207 13956.106 -13956.106
1820 1753.2743 -2085.643 -2085.643 15049.903 -15049.903
1830 1761.817 -2086.7699 -2086.7699 13908.44 -13908.44
1840 1821.9139 -2091.283 -2091.283 11939.624 -11939.624
1850 1609.9437 -2077.7938 -2077.7938 11999.742 -11999.742
1860 1576.119 -2075.8191 -2075.8191 11623.222 -11623.222
1870 1760.9032 -2088.0697 -2088.0697 10214.742 -10214.742
1880 1625.1319 -2079.027 -2079.027 11759.632 -11759.632
1890 1706.1163 -2084.1255 -2084.1255 13505.074 -13505.074
1900 2028.3849 -2105.0322 -2105.0322 13575.891 -13575.891
Loop time of 0.405571 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
1900 2028.3849 -2105.0322 -2105.0322 13575.891 -13575.891
1917 2028.3849 -2213.2753 -2213.2753 10540.806 -10540.806
Loop time of 0.0749841 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1900 2028.3849 -2105.0322 -2105.0322 13575.891 -13575.891
1910 1710.5601 -2078.3574 -2078.3574 12757.803 -12757.803
1920 1835.7195 -2080.3835 -2080.3835 13164.925 -13164.925
1930 1898.9488 -2086.6346 -2086.6346 12737.979 -12737.979
1940 1821.2008 -2087.8239 -2087.8239 11845.85 -11845.85
1950 1747.4523 -2084.1487 -2084.1487 10859.973 -10859.973
1960 1837.3402 -2086.3748 -2086.3748 11955.123 -11955.123
1970 1800.5442 -2086.1944 -2086.1944 11390.897 -11390.897
1980 1781.0658 -2084.7277 -2084.7277 11612.595 -11612.595
1990 1888.7735 -2090.3722 -2090.3722 12064.74 -12064.74
2000 1774.4774 -2088.5245 -2088.5245 11977.716 -11977.716
Loop time of 0.403559 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
1900 1774.4774 -2088.5245 -2088.5245 11977.716 -11977.716
1910 1745.4216 -2086.4038 -2086.4038 11788.462 -11788.462
1920 1750.1793 -2086.453 -2086.453 12053.602 -12053.602
1930 1744.5431 -2085.7408 -2085.7408 12066.016 -12066.016
1940 1741.0435 -2085.0883 -2085.0883 11478.678 -11478.678
1950 1794.5224 -2088.1241 -2088.1241 10863.736 -10863.736
1960 1758.7026 -2085.2218 -2085.2218 11203.404 -11203.404
1970 1768.7224 -2085.3092 -2085.3092 11657.077 -11657.077
1980 1811.3753 -2087.4961 -2087.4961 11091.279 -11091.279
1990 1747.8981 -2082.6727 -2082.6727 11548.445 -11548.445
2000 1755.9915 -2082.5343 -2082.5343 11333.481 -11333.481
Loop time of 0.403449 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2000 1755.9915 -2082.5343 -2082.5343 11333.481 -11333.481
2019 1755.9915 -2213.3066 -2213.3066 8674.2556 -8674.2556
Loop time of 0.0886271 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2000 1755.9915 -2082.5343 -2082.5343 11333.481 -11333.481
2010 1761.1094 -2082.1317 -2082.1317 11084.246 -11084.246
2020 1744.6823 -2080.26 -2080.26 11524.056 -11524.056
2030 1808.8206 -2083.6502 -2083.6502 11971.904 -11971.904
2040 1829.9048 -2084.1883 -2084.1883 12142.306 -12142.306
2050 1836.4413 -2083.8244 -2083.8244 12001.056 -12001.056
2060 1781.8854 -2079.486 -2079.486 11768.476 -11768.476
2070 1794.7673 -2079.6173 -2079.6173 12166.543 -12166.543
2080 1873.1739 -2084.0683 -2084.0683 12126.602 -12126.602
2090 1821.6532 -2080.0204 -2080.0204 12255.663 -12255.663
2100 1802.2063 -2078.1614 -2078.1614 11727.78 -11727.78
Loop time of 0.405431 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2100 1802.2063 -2078.1614 -2078.1614 11727.78 -11727.78
2119 1802.2063 -2213.2929 -2213.2929 8991.4741 -8991.4741
Loop time of 0.0735719 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2100 1802.2063 -2082.9637 -2082.9637 11520.819 -11520.819
2110 1793.1593 -2081.8009 -2081.8009 11125.958 -11125.958
2120 1754.5303 -2078.6831 -2078.6831 11793.164 -11793.164
2130 1786.5596 -2080.1874 -2080.1874 11778.309 -11778.309
2140 1817.4038 -2081.5833 -2081.5833 12754.803 -12754.803
2150 1860.3499 -2083.7984 -2083.7984 13352.499 -13352.499
2160 1855.8568 -2082.9459 -2082.9459 13288.364 -13288.364
2170 1842.645 -2081.6082 -2081.6082 12420.723 -12420.723
2180 1798.1901 -2078.2551 -2078.2551 12701.879 -12701.879
2190 1850.2207 -2081.2903 -2081.2903 12735.397 -12735.397
2200 1855.7827 -2081.2935 -2081.2935 13374.582 -13374.582
Loop time of 0.40466 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2200 1855.7827 -2081.2935 -2081.2935 13374.582 -13374.582
2219 1855.7827 -2213.3068 -2213.3068 9361.4835 -9361.4835
Loop time of 0.084995 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2200 1855.7827 -2081.2935 -2081.2935 13374.582 -13374.582
2210 1695.2731 -2082.804 -2082.804 12630.321 -12630.321
2220 1800.3325 -2082.439 -2082.439 12850.891 -12850.891
2230 1770.4518 -2080.0844 -2080.0844 12724.119 -12724.119
2240 1806.8299 -2080.0756 -2080.0756 12814.992 -12814.992
2250 1912.2973 -2087.0341 -2087.0341 13273.364 -13273.364
2260 1741.8142 -2082.7771 -2082.7771 11373.1 -11373.1
2270 1791.5148 -2081.7326 -2081.7326 11674.374 -11674.374
2280 1809.6684 -2081.8344 -2081.8344 12620.287 -12620.287
2290 1801.0314 -2081.3547 -2081.3547 12248.713 -12248.713
2300 1828.8191 -2082.6771 -2082.6771 12396.637 -12396.637
Loop time of 0.405195 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2200 1828.8191 -2082.6771 -2082.6771 12396.637 -12396.637
2210 1852.3889 -2083.6639 -2083.6639 13257.91 -13257.91
2220 1861.8897 -2083.7723 -2083.7723 13370.054 -13370.054
2230 1788.0538 -2078.4361 -2078.4361 13998.855 -13998.855
2240 1794.212 -2078.3662 -2078.3662 13775.655 -13775.655
2250 1866.778 -2082.65 -2082.65 13506.462 -13506.462
2260 1839.2432 -2080.3603 -2080.3603 13172.468 -13172.468
2270 1839.9435 -2079.9745 -2079.9745 14361.753 -14361.753
2280 1887.7781 -2082.7306 -2082.7306 14552.554 -14552.554
2290 1925.7098 -2084.9175 -2084.9175 14519.907 -14519.907
2300 1916.0079 -2084.1046 -2084.1046 14584.913 -14584.913
Loop time of 0.404936 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2300 1916.0079 -2084.1046 -2084.1046 14584.913 -14584.913
2319 1916.0079 -2213.2993 -2213.2993 9773.1171 -9773.1171
Loop time of 0.088567 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2300 1916.0079 -2088.3257 -2088.3257 13764.179 -13764.179
2310 1814.5886 -2081.586 -2081.586 14763.224 -14763.224
2320 1875.0182 -2085.6036 -2085.6036 14365.334 -14365.334
2330 1859.2579 -2084.6751 -2084.6751 13654.954 -13654.954
2340 1774.0363 -2079.2509 -2079.2509 12594.742 -12594.742
2350 1753.4548 -2078.1016 -2078.1016 12122.001 -12122.001
2360 1688.1782 -2073.9515 -2073.9515 10903.365 -10903.365
2370 1699.8238 -2074.7632 -2074.7632 10769.884 -10769.884
2380 1806.129 -2081.7078 -2081.7078 11357.625 -11357.625
2390 1837.812 -2083.7012 -2083.7012 13519.308 -13519.308
2400 1826.2652 -2082.8658 -2082.8658 15180.439 -15180.439
Loop time of 0.405483 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2400 1826.2652 -2082.8658 -2082.8658 15180.439 -15180.439
2417 1826.2652 -2213.3092 -2213.3092 9155.6156 -9155.6156
Loop time of 0.069629 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2400 1826.2652 -2082.8658 -2082.8658 15180.439 -15180.439
2410 1765.7942 -2081.0768 -2081.0768 12933.963 -12933.963
2420 1824.4274 -2082.5842 -2082.5842 13311.919 -13311.919
2430 1880.4116 -2087.8123 -2087.8123 12328.175 -12328.175
2440 1720.9864 -2082.5145 -2082.5145 12731.77 -12731.77
2450 1806.7242 -2082.7946 -2082.7946 12945.304 -12945.304
2460 1831.3683 -2084.6693 -2084.6693 13773.335 -13773.335
2470 1818.9364 -2085.7078 -2085.7078 13027.028 -13027.028
2480 1822.7531 -2086.9924 -2086.9924 12394.215 -12394.215
2490 1776.8696 -2085.2206 -2085.2206 12737.989 -12737.989
2500 1851.6152 -2088.3462 -2088.3462 12516.663 -12516.663
Loop time of 0.402492 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2400 1851.6152 -2088.3462 -2088.3462 12516.663 -12516.663
2410 1786.5123 -2083.7928 -2083.7928 12797.716 -12797.716
2420 1780.159 -2083.1059 -2083.1059 13333.963 -13333.963
2430 1765.7236 -2081.8298 -2081.8298 13096.054 -13096.054
2440 1746.165 -2080.1478 -2080.1478 12767.858 -12767.858
2450 1827.0178 -2084.9985 -2084.9985 12818.323 -12818.323
2460 1848.5558 -2085.9208 -2085.9208 12742.955 -12742.955
2470 1705.6862 -2076.0101 -2076.0101 13465.144 -13465.144
2480 1755.6215 -2078.7318 -2078.7318 12536.565 -12536.565
2490 1899.8246 -2087.5597 -2087.5597 12201.591 -12201.591
2500 1793.6778 -2079.9054 -2079.9054 13211.504 -13211.504
Loop time of 0.404193 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2500 1793.6778 -2079.9054 -2079.9054 13211.504 -13211.504
2519 1793.6778 -2213.2913 -2213.2913 8942.3029 -8942.3029
Loop time of 0.0842662 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2500 1793.6778 -2085.5282 -2085.5282 13329.786 -13329.786
2510 1813.0407 -2086.1987 -2086.1987 13104.609 -13104.609
2520 1787.2892 -2083.8682 -2083.8682 13292.371 -13292.371
2530 1809.8629 -2084.7137 -2084.7137 12551.343 -12551.343
2540 1805.5762 -2083.7605 -2083.7605 13063.749 -13063.749
2550 1793.2104 -2082.2809 -2082.2809 12744.592 -12744.592
2560 1770.3168 -2080.0819 -2080.0819 11764.673 -11764.673
2570 1790.0827 -2080.6602 -2080.6602 11962.803 -11962.803
2580 1819.1303 -2081.8151 -2081.8151 12532.765 -12532.765
2590 1824.7175 -2081.4349 -2081.4349 13202.784 -13202.784
2600 1825.2987 -2080.7548 -2080.7548 14306.382 -14306.382
Loop time of 0.40211 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2600 1825.2987 -2080.7548 -2080.7548 14306.382 -14306.382
2618 1825.2987 -2213.3059 -2213.3059 9150.7731 -9150.7731
Loop time of 0.0760348 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2600 1825.2987 -2080.7548 -2080.7548 14306.382 -14306.382
2610 1784.9821 -2080.6813 -2080.6813 12985.059 -12985.059
2620 1843.7523 -2082.8626 -2082.8626 12889.055 -12889.055
2630 1800.4269 -2082.209 -2082.209 13818.476 -13818.476
2640 1839.5397 -2084.1465 -2084.1465 13399.821 -13399.821
2650 1821.0879 -2084.8907 -2084.8907 13328.045 -13328.045
2660 1789.0961 -2083.5551 -2083.5551 12582.728 -12582.728
2670 1783.3233 -2081.837 -2081.837 12501.936 -12501.936
2680 1951.4454 -2091.2365 -2091.2365 12332.666 -12332.666
2690 1713.8438 -2085.0703 -2085.0703 10952.772 -10952.772
2700 1754.4056 -2081.5244 -2081.5244 10044.432 -10044.432
Loop time of 0.400073 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2600 1754.4056 -2081.5244 -2081.5244 10044.432 -10044.432
2610 1751.1104 -2080.7397 -2080.7397 9944.2439 -9944.2439
2620 1793.1869 -2082.8983 -2082.8983 10283.032 -10283.032
2630 1753.7841 -2079.6747 -2079.6747 9864.1828 -9864.1828
2640 1634.5724 -2071.1529 -2071.1529 9893.7968 -9893.7968
2650 1767.151 -2079.1178 -2079.1178 10547.214 -10547.214
2660 1871.7471 -2085.1534 -2085.1534 12009.968 -12009.968
2670 1821.4368 -2081.0824 -2081.0824 14019.852 -14019.852
2680 1871.8392 -2083.7726 -2083.7726 14367.625 -14367.625
2690 1959.1372 -2089.0439 -2089.0439 12166.14 -12166.14
2700 1828.2882 -2080.1299 -2080.1299 12793.753 -12793.753
Loop time of 0.403463 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2700 1828.2882 -2080.1299 -2080.1299 12793.753 -12793.753
2721 1828.2882 -2213.3285 -2213.3285 9173.7894 -9173.7894
Loop time of 0.0975671 on 1 procs for 21 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2700 1828.2882 -2080.1299 -2080.1299 12793.753 -12793.753
2710 1816.4004 -2079.1813 -2079.1813 11823.058 -11823.058
2720 1877.706 -2083.108 -2083.108 10556.298 -10556.298
2730 1775.5997 -2076.3317 -2076.3317 11741.929 -11741.929
2740 1755.1843 -2074.9343 -2074.9343 12585.733 -12585.733
2750 1864.4172 -2082.0747 -2082.0747 11527.238 -11527.238
2760 1792.1277 -2077.2833 -2077.2833 11836.835 -11836.835
2770 1748.8951 -2074.4154 -2074.4154 11324.664 -11324.664
2780 1835.5108 -2080.0744 -2080.0744 10942.566 -10942.566
2790 1851.8779 -2081.1448 -2081.1448 11080.974 -11080.974
2800 1747.4946 -2074.2759 -2074.2759 12177.968 -12177.968
Loop time of 0.406304 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2800 1747.4946 -2074.2759 -2074.2759 12177.968 -12177.968
2818 1747.4946 -2213.2785 -2213.2785 8613.9615 -8613.9615
Loop time of 0.076628 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2800 1747.4946 -2074.2759 -2074.2759 12177.968 -12177.968
2810 1863.2903 -2081.9222 -2081.9222 12267.805 -12267.805
2820 1914.2959 -2085.354 -2085.354 13681.201 -13681.201
2830 1858.6704 -2081.8678 -2081.8678 14955.854 -14955.854
2840 1919.1063 -2086.1193 -2086.1193 13785.748 -13785.748
2850 1961.8598 -2089.3537 -2089.3537 12806.759 -12806.759
2860 1791.6941 -2078.6502 -2078.6502 12300.141 -12300.141
2870 1706.8756 -2073.4991 -2073.4991 11049.969 -11049.969
2880 1761.9399 -2077.4437 -2077.4437 10260.512 -10260.512
2890 1746.8886 -2076.6825 -2076.6825 10092.346 -10092.346
2900 1672.4156 -2071.8929 -2071.8929 10600.89 -10600.89
Loop time of 0.405212 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
2900 1672.4156 -2071.8929 -2071.8929 10600.89 -10600.89
2917 1672.4156 -2213.2396 -2213.2396 8097.4138 -8097.4138
Loop time of 0.070478 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
2900 1672.4156 -2071.8929 -2071.8929 10600.89 -10600.89
2910 1777.2823 -2078.8099 -2078.8099 11179.362 -11179.362
2920 1855.0223 -2083.8989 -2083.8989 11882.495 -11882.495
2930 1822.0838 -2081.7366 -2081.7366 13823.043 -13823.043
2940 1895.6335 -2086.6487 -2086.6487 14884.575 -14884.575
2950 1981.0864 -2092.5002 -2092.5002 14084.26 -14084.26
2960 1845.9932 -2083.9972 -2083.9972 12386.166 -12386.166
2970 1761.7427 -2078.8941 -2078.8941 11938.071 -11938.071
2980 1795.2713 -2081.5266 -2081.5266 11328.682 -11328.682
2990 1732.1529 -2077.755 -2077.755 11706.457 -11706.457
3000 1671.6507 -2074.0434 -2074.0434 11937.414 -11937.414
Loop time of 0.405487 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.96001 Mbytes
Step Temp PotEng pe Press press
3000 1671.6507 -2074.0434 -2074.0434 11937.414 -11937.414
3018 1671.6507 -2213.2792 -2213.2792 8092.9613 -8092.9613
Loop time of 0.07939 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.27337 Mbytes
Step Temp PotEng pe Press press
3000 1671.6507 -2080.3808 -2080.3808 12813.976 -12813.976
Loop time of 13.0158 on 1 procs for 18 steps with 511 atoms
PRD stats:
Dephase time (%) = 2.81364 (21.6171)
Dynamics time (%) = 8.09516 (62.1948)
Quench time (%) = 1.61517 (12.4093)
Other time (%) = 0.269654 (2.07174)
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 = 96
Dangerous builds = 0
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