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lammps/examples/prd/log.prd.0.10Sep10.linux.4
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LAMMPS (10 Sep 2010)
Processor partition = 0
# Parallel replica dynamics model for a single vacancy in bulk Si
# events occur when a neighboring atom diffuses to the vacant site
# run this on multiple partitions as
# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd
units metal
atom_style atomic
atom_modify map array
boundary p p p
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 3.86644 on 1 procs for 1000 steps with 511 atoms
Pair time (%) = 3.77969 (97.7564)
Neigh time (%) = 0.0423875 (1.09629)
Comm time (%) = 0.0136006 (0.35176)
Outpt time (%) = 0.00130391 (0.0337239)
Other time (%) = 0.0294545 (0.761799)
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 0.0824399 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1000 1764.9513 -2091.5262 -2091.5262 13614.2 -13614.2
1010 1757.2735 -2089.1317 -2089.1317 13651.785 -13651.785
1020 1753.3209 -2086.4297 -2086.4297 14480.022 -14480.022
1030 1823.2413 -2088.3273 -2088.3273 14763.358 -14763.358
1040 1747.4815 -2085.2135 -2085.2135 14107.148 -14107.148
1050 1865.3945 -2089.8927 -2089.8927 13443.954 -13443.954
1060 1749.5134 -2086.9237 -2086.9237 12463.908 -12463.908
1070 1818.3433 -2088.489 -2088.489 11702.598 -11702.598
1080 1774.4835 -2087.1583 -2087.1583 11968.636 -11968.636
1090 1791.8684 -2086.9717 -2086.9717 12476.027 -12476.027
1100 1776.7994 -2085.7785 -2085.7785 12557.411 -12557.411
Loop time of 0.400532 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1000 1776.7994 -2085.7785 -2085.7785 12557.411 -12557.411
1010 1781.5983 -2086.4116 -2086.4116 12411.379 -12411.379
1020 1766.8628 -2085.7302 -2085.7302 12437.454 -12437.454
1030 1724.3526 -2083.1516 -2083.1516 12967.409 -12967.409
1040 1813.5458 -2089.2031 -2089.2031 12731.996 -12731.996
1050 1823.2025 -2090.0138 -2090.0138 13073.37 -13073.37
1060 1744.3078 -2084.9931 -2084.9931 13907.188 -13907.188
1070 1762.0451 -2086.2933 -2086.2933 13637.485 -13637.485
1080 1812.7166 -2089.7323 -2089.7323 12912.923 -12912.923
1090 1759.0885 -2086.2747 -2086.2747 12825.799 -12825.799
1100 1747.6057 -2085.5621 -2085.5621 12412.448 -12412.448
Loop time of 0.400922 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
1100 1747.6057 -2085.5621 -2085.5621 12412.448 -12412.448
1117 1747.6057 -2213.2559 -2213.2559 8609.8758 -8609.8758
Loop time of 0.0766301 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1100 1747.6057 -2085.5621 -2085.5621 12412.448 -12412.448
1110 1758.5768 -2086.2635 -2086.2635 11888.153 -11888.153
1120 1734.4951 -2084.5929 -2084.5929 11320.95 -11320.95
1130 1711.6046 -2082.9218 -2082.9218 10834.46 -10834.46
1140 1700.5918 -2081.9216 -2081.9216 10862.964 -10862.964
1150 1728.5246 -2083.3718 -2083.3718 11768.766 -11768.766
1160 1748.6602 -2084.2015 -2084.2015 12214.411 -12214.411
1170 1780.4912 -2085.7329 -2085.7329 13228.339 -13228.339
1180 1828.0881 -2088.2684 -2088.2684 14154.284 -14154.284
1190 1828.6577 -2087.7149 -2087.7149 14621.558 -14621.558
1200 1889.7698 -2091.2099 -2091.2099 14799.493 -14799.493
Loop time of 0.400419 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
1200 1889.7698 -2091.2099 -2091.2099 14799.493 -14799.493
1217 1889.7698 -2213.2775 -2213.2775 9590.9432 -9590.9432
Loop time of 0.0770869 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1200 1889.7698 -2091.2099 -2091.2099 14799.493 -14799.493
1210 1817.0061 -2091.8637 -2091.8637 14115.007 -14115.007
1220 1769.2701 -2089.3809 -2089.3809 13154.1 -13154.1
1230 1791.8173 -2088.3806 -2088.3806 12662.593 -12662.593
1240 1775.1839 -2086.2759 -2086.2759 12186.686 -12186.686
1250 1876.826 -2090.8664 -2090.8664 12548.202 -12548.202
1260 1731.6933 -2085.9256 -2085.9256 12359.402 -12359.402
1270 1774.9438 -2083.8086 -2083.8086 12563.909 -12563.909
1280 1848.0675 -2086.5149 -2086.5149 12558.975 -12558.975
1290 1818.1154 -2087.2768 -2087.2768 11723.226 -11723.226
1300 1747.08 -2083.3509 -2083.3509 11535.663 -11535.663
Loop time of 0.402335 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1200 1747.08 -2083.3509 -2083.3509 11535.663 -11535.663
1210 1752.9691 -2083.2609 -2083.2609 11834.866 -11834.866
1220 1823.3212 -2087.3629 -2087.3629 12499.403 -12499.403
1230 1774.9776 -2083.6328 -2083.6328 12533.22 -12533.22
1240 1725.7016 -2079.8262 -2079.8262 12633.851 -12633.851
1250 1802.8471 -2084.2886 -2084.2886 11908.609 -11908.609
1260 1765.2569 -2081.1366 -2081.1366 11995.465 -11995.465
1270 1772.7085 -2080.9417 -2080.9417 13011.132 -13011.132
1280 1879.131 -2087.2376 -2087.2376 13701.265 -13701.265
1290 1829.1775 -2083.2706 -2083.2706 13627.162 -13627.162
1300 1827.4168 -2082.5603 -2082.5603 13177.852 -13177.852
Loop time of 0.402936 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
1300 1827.4168 -2082.5603 -2082.5603 13177.852 -13177.852
1319 1827.4168 -2213.3119 -2213.3119 9167.0378 -9167.0378
Loop time of 0.0729902 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1300 1827.4168 -2087.163 -2087.163 13112.67 -13112.67
1310 1796.3845 -2084.5418 -2084.5418 12877.075 -12877.075
1320 1804.7815 -2084.5307 -2084.5307 12329.177 -12329.177
1330 1760.2395 -2081.0245 -2081.0245 11376.822 -11376.822
1340 1707.4542 -2076.9345 -2076.9345 9898.7628 -9898.7628
1350 1788.1812 -2081.5651 -2081.5651 9675.5562 -9675.5562
1360 1761.7393 -2079.0647 -2079.0647 9312.9566 -9312.9566
1370 1669.2576 -2072.1836 -2072.1836 11208.069 -11208.069
1380 1803.1435 -2080.1133 -2080.1133 12095.508 -12095.508
1390 1915.98 -2086.5826 -2086.5826 13264.932 -13264.932
1400 1823.7614 -2079.6473 -2079.6473 14329.499 -14329.499
Loop time of 0.40572 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
1400 1823.7614 -2079.6473 -2079.6473 14329.499 -14329.499
1418 1823.7614 -2213.3012 -2213.3012 9138.9829 -9138.9829
Loop time of 0.0818188 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1400 1823.7614 -2079.6473 -2079.6473 14329.499 -14329.499
1410 1836.7633 -2083.9051 -2083.9051 14250.169 -14250.169
1420 1785.8049 -2082.2333 -2082.2333 14417.759 -14417.759
1430 1877.1603 -2086.5842 -2086.5842 14013.962 -14013.962
1440 1793.9809 -2085.4935 -2085.4935 12849.985 -12849.985
1450 1794.6106 -2084.4385 -2084.4385 13285.03 -13285.03
1460 1808.7748 -2084.319 -2084.319 13418.461 -13418.461
1470 1862.4196 -2087.7471 -2087.7471 13825.267 -13825.267
1480 1724.2503 -2082.0886 -2082.0886 13650.767 -13650.767
1490 1818.9616 -2082.618 -2082.618 14249.096 -14249.096
1500 1877.1401 -2086.9965 -2086.9965 13415.256 -13415.256
Loop time of 0.404201 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1400 1877.1401 -2086.9965 -2086.9965 13415.256 -13415.256
1410 1853.9818 -2084.822 -2084.822 13372.402 -13372.402
1420 1743.8168 -2076.9932 -2076.9932 13208 -13208
1430 1770.557 -2078.1674 -2078.1674 12799.186 -12799.186
1440 1857.6278 -2083.2642 -2083.2642 12283.874 -12283.874
1450 1823.6185 -2080.4181 -2080.4181 12111.743 -12111.743
1460 1769.7941 -2076.305 -2076.305 12296.853 -12296.853
1470 1869.2545 -2082.3071 -2082.3071 12401.939 -12401.939
1480 1771.1947 -2075.2969 -2075.2969 12829.718 -12829.718
1490 1817.4941 -2077.8337 -2077.8337 13290.882 -13290.882
1500 1943.883 -2085.652 -2085.652 13794.905 -13794.905
Loop time of 0.403978 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
1500 1943.883 -2085.652 -2085.652 13794.905 -13794.905
1520 1943.883 -2213.3255 -2213.3255 9966.5151 -9966.5151
Loop time of 0.0857961 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1500 1943.883 -2085.652 -2085.652 13794.905 -13794.905
1510 1902.6049 -2082.5706 -2082.5706 13914.49 -13914.49
1520 1810.6671 -2076.2814 -2076.2814 13894.184 -13894.184
1530 1921.2021 -2083.42 -2083.42 13415.642 -13415.642
1540 1848.6946 -2078.6011 -2078.6011 12924.458 -12924.458
1550 1722.4625 -2070.2819 -2070.2819 13294.077 -13294.077
1560 1873.7756 -2080.2487 -2080.2487 12297.132 -12297.132
1570 1856.4219 -2079.1242 -2079.1242 12113.992 -12113.992
1580 1834.7147 -2077.8144 -2077.8144 12689.368 -12689.368
1590 1804.9482 -2075.9995 -2075.9995 13294.751 -13294.751
1600 1856.5909 -2079.5913 -2079.5913 13103.6 -13103.6
Loop time of 0.404638 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
1600 1856.5909 -2079.5913 -2079.5913 13103.6 -13103.6
1619 1856.5909 -2213.2905 -2213.2905 9362.9644 -9362.9644
Loop time of 0.0915599 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1600 1856.5909 -2079.5913 -2079.5913 13103.6 -13103.6
1610 1872.5062 -2080.8936 -2080.8936 12857.235 -12857.235
1620 1894.1291 -2082.6822 -2082.6822 14225.45 -14225.45
1630 1905.1025 -2083.9149 -2083.9149 15128.568 -15128.568
1640 1843.7493 -2080.4943 -2080.4943 14687.965 -14687.965
1650 1847.0973 -2081.4043 -2081.4043 14022.852 -14022.852
1660 1911.7961 -2086.4601 -2086.4601 13335.97 -13335.97
1670 1816.5545 -2081.0829 -2081.0829 13288.229 -13288.229
1680 1691.8634 -2073.6944 -2073.6944 13739.446 -13739.446
1690 1820.9023 -2082.9567 -2082.9567 13286.961 -13286.961
1700 1830.8516 -2084.3979 -2084.3979 12591.506 -12591.506
Loop time of 0.406205 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
1700 1830.8516 -2084.3979 -2084.3979 12591.506 -12591.506
1718 1830.8516 -2213.2889 -2213.2889 9188.2547 -9188.2547
Loop time of 0.0804758 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1700 1830.8516 -2087.6647 -2087.6647 12647.034 -12647.034
1710 1781.7291 -2085.2355 -2085.2355 13342.158 -13342.158
1720 1753.6485 -2084.15 -2084.15 12521.031 -12521.031
1730 1789.4412 -2087.2263 -2087.2263 12016.078 -12016.078
1740 1777.2163 -2087.1133 -2087.1133 11759.495 -11759.495
1750 1728.4234 -2084.5329 -2084.5329 12153.344 -12153.344
1760 1759.0263 -2087.1012 -2087.1012 12283.283 -12283.283
1770 1794.1876 -2089.9477 -2089.9477 12397.928 -12397.928
1780 1684.6744 -2083.1766 -2083.1766 13026.967 -13026.967
1790 1787.6124 -2090.3399 -2090.3399 12227.435 -12227.435
1800 1785.4311 -2090.5309 -2090.5309 12127.971 -12127.971
Loop time of 0.401389 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
1800 1785.4311 -2090.5309 -2090.5309 12127.971 -12127.971
1818 1785.4311 -2213.2979 -2213.2979 8874.1326 -8874.1326
Loop time of 0.077498 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1800 1785.4311 -2086.3241 -2086.3241 14237.597 -14237.597
1810 1918.507 -2095.523 -2095.523 13666.937 -13666.937
1820 1724.6412 -2083.2182 -2083.2182 14011.6 -14011.6
1830 1798.6383 -2088.5457 -2088.5457 13059.581 -13059.581
1840 1818.6155 -2090.3328 -2090.3328 11731.7 -11731.7
1850 1527.4515 -2071.4928 -2071.4928 11697.062 -11697.062
1860 1647.2859 -2079.5226 -2079.5226 11334.81 -11334.81
1870 1823.0832 -2091.0629 -2091.0629 11366.978 -11366.978
1880 1667.7445 -2080.7094 -2080.7094 13478.364 -13478.364
1890 1736.1891 -2085.0097 -2085.0097 14321.25 -14321.25
1900 2002.185 -2102.2695 -2102.2695 13972.239 -13972.239
Loop time of 0.40372 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
1900 2002.185 -2102.2695 -2102.2695 13972.239 -13972.239
1915 2002.185 -2213.2292 -2213.2292 10360.023 -10360.023
Loop time of 0.060513 on 1 procs for 15 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1900 2002.185 -2102.2695 -2102.2695 13972.239 -13972.239
1910 1788.8275 -2084.0536 -2084.0536 12265.481 -12265.481
1920 1787.8258 -2083.0286 -2083.0286 12116.717 -12116.717
1930 1737.9359 -2078.6988 -2078.6988 11353.359 -11353.359
1940 1784.2854 -2077.3907 -2077.3907 11984.047 -11984.047
1950 1762.2976 -2074.6032 -2074.6032 11533.666 -11533.666
1960 1843.1628 -2077.1232 -2077.1232 11898.025 -11898.025
1970 1876.6206 -2081.8932 -2081.8932 11427.224 -11427.224
1980 1733.4297 -2077.2501 -2077.2501 11450.967 -11450.967
1990 1833.6341 -2079.1971 -2079.1971 11725.605 -11725.605
2000 1709.1932 -2072.9342 -2072.9342 10821.172 -10821.172
Loop time of 0.407887 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1900 1709.1932 -2072.9342 -2072.9342 10821.172 -10821.172
1910 1806.446 -2078.9958 -2078.9958 10817.607 -10817.607
1920 1903.1662 -2084.9998 -2084.9998 11187.52 -11187.52
1930 1815.466 -2078.929 -2078.929 12306.709 -12306.709
1940 1846.9897 -2080.7847 -2080.7847 12435.927 -12435.927
1950 1849.6235 -2080.7759 -2080.7759 13228.482 -13228.482
1960 1835.9275 -2079.747 -2079.747 14091.162 -14091.162
1970 1928.3128 -2085.7926 -2085.7926 13599.09 -13599.09
1980 1894.2673 -2083.6543 -2083.6543 12405.33 -12405.33
1990 1742.6618 -2073.8472 -2073.8472 12518.714 -12518.714
2000 1849.9788 -2081.1175 -2081.1175 12525.185 -12525.185
Loop time of 0.408489 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
2000 1849.9788 -2081.1175 -2081.1175 12525.185 -12525.185
2018 1849.9788 -2213.3121 -2213.3121 9316.5096 -9316.5096
Loop time of 0.0808918 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2000 1849.9788 -2081.1175 -2081.1175 12525.185 -12525.185
2010 1879.9916 -2083.3422 -2083.3422 12343.403 -12343.403
2020 1763.0383 -2075.9488 -2075.9488 12909.373 -12909.373
2030 1812.0591 -2079.4896 -2079.4896 12980.784 -12980.784
2040 1915.5724 -2086.684 -2086.684 12792.194 -12792.194
2050 1813.8598 -2080.4575 -2080.4575 13629.345 -13629.345
2060 1786.939 -2079.1974 -2079.1974 13775.147 -13775.147
2070 1840.8911 -2083.2839 -2083.2839 13067.981 -13067.981
2080 1820.7692 -2082.5412 -2082.5412 11627.112 -11627.112
2090 1768.3414 -2079.6773 -2079.6773 11394.217 -11394.217
2100 1809.2469 -2082.9637 -2082.9637 11569.174 -11569.174
Loop time of 0.408726 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
2100 1809.2469 -2082.9637 -2082.9637 11569.174 -11569.174
2118 1809.2469 -2213.267 -2213.267 9042.6736 -9042.6736
Loop time of 0.074374 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2100 1809.2469 -2082.9637 -2082.9637 11569.174 -11569.174
2110 1778.8009 -2081.5436 -2081.5436 12115.814 -12115.814
2120 1753.2121 -2080.4046 -2080.4046 11687.8 -11687.8
2130 1816.5924 -2085.1105 -2085.1105 12184.268 -12184.268
2140 1803.7233 -2084.8061 -2084.8061 12645.687 -12645.687
2150 1739.7511 -2081.1103 -2081.1103 12897.726 -12897.726
2160 1799.2515 -2085.5158 -2085.5158 12342.394 -12342.394
2170 1809.5854 -2086.6867 -2086.6867 12079.69 -12079.69
2180 1732.9309 -2082.1018 -2082.1018 12739.154 -12739.154
2190 1784.3142 -2085.9061 -2085.9061 12725.543 -12725.543
2200 1851.3105 -2090.747 -2090.747 13131.566 -13131.566
Loop time of 0.405298 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
2200 1851.3105 -2090.747 -2090.747 13131.566 -13131.566
2216 1851.3105 -2213.2546 -2213.2546 9356.824 -9356.824
Loop time of 0.0659709 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2200 1851.3105 -2090.747 -2090.747 13131.566 -13131.566
2210 1728.4848 -2086.4483 -2086.4483 12763.127 -12763.127
2220 1869.2268 -2091.4617 -2091.4617 12345.509 -12345.509
2230 1748.5328 -2088.5167 -2088.5167 12331.154 -12331.154
2240 1828.4798 -2090.877 -2090.877 11944.504 -11944.504
2250 1671.249 -2082.8299 -2082.8299 11981.936 -11981.936
2260 1803.8541 -2083.5098 -2083.5098 11825.621 -11825.621
2270 1783.8565 -2082.87 -2082.87 12321.579 -12321.579
2280 1802.6142 -2083.478 -2083.478 12892.956 -12892.956
2290 1873.6274 -2088.8319 -2088.8319 12640.162 -12640.162
2300 1748.1477 -2085.9312 -2085.9312 12182.08 -12182.08
Loop time of 0.405637 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2200 1748.1477 -2085.9312 -2085.9312 12182.08 -12182.08
2210 1737.1223 -2085.6717 -2085.6717 12674.818 -12674.818
2220 1780.721 -2088.9818 -2088.9818 12059.005 -12059.005
2230 1683.4804 -2082.9481 -2082.9481 11521.791 -11521.791
2240 1683.4871 -2083.2141 -2083.2141 11645.317 -11645.317
2250 1766.0609 -2088.8134 -2088.8134 11873.583 -11873.583
2260 1760.5802 -2088.5494 -2088.5494 12045.37 -12045.37
2270 1750.6376 -2087.9506 -2087.9506 12278.48 -12278.48
2280 1764.7771 -2088.883 -2088.883 12338.109 -12338.109
2290 1775.2688 -2089.5286 -2089.5286 12711.119 -12711.119
2300 1744.4431 -2087.3965 -2087.3965 12137.524 -12137.524
Loop time of 0.407328 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
2300 1744.4431 -2087.3965 -2087.3965 12137.524 -12137.524
2318 1744.4431 -2213.2926 -2213.2926 8591.6382 -8591.6382
Loop time of 0.0821919 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2300 1744.4431 -2088.3257 -2088.3257 12585.86 -12585.86
2310 1671.1466 -2083.2878 -2083.2878 13129.826 -13129.826
2320 1823.166 -2092.9509 -2092.9509 12802.838 -12802.838
2330 1864.4223 -2095.2301 -2095.2301 13029.361 -13029.361
2340 1735.1868 -2086.2632 -2086.2632 12646.158 -12646.158
2350 1761.5574 -2087.4854 -2087.4854 11133.801 -11133.801
2360 1635.2722 -2078.4643 -2078.4643 11199.557 -11199.557
2370 1602.7307 -2075.3996 -2075.3996 11325.477 -11325.477
2380 1792.2259 -2086.6129 -2086.6129 11066.178 -11066.178
2390 1779.6059 -2084.255 -2084.255 12155.297 -12155.297
2400 1807.024 -2084.5506 -2084.5506 13930.07 -13930.07
Loop time of 0.403617 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
2400 1807.024 -2084.5506 -2084.5506 13930.07 -13930.07
2416 1807.024 -2213.2643 -2213.2643 9025.9846 -9025.9846
Loop time of 0.0602131 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2400 1807.024 -2084.5506 -2084.5506 13930.07 -13930.07
2410 1789.2623 -2081.0159 -2081.0159 13216.137 -13216.137
2420 1868.1832 -2084.1484 -2084.1484 13674.14 -13674.14
2430 1815.8238 -2084.0504 -2084.0504 13193.686 -13193.686
2440 1761.6489 -2080.5612 -2080.5612 12620.462 -12620.462
2450 1942.764 -2089.1534 -2089.1534 12560.444 -12560.444
2460 1761.4968 -2085.9894 -2085.9894 12044.253 -12044.253
2470 1832.5793 -2087.6087 -2087.6087 13042.599 -13042.599
2480 1719.2467 -2081.8214 -2081.8214 12359.123 -12359.123
2490 1854.8455 -2084.9927 -2084.9927 13001.039 -13001.039
2500 1754.8221 -2081.6196 -2081.6196 13354.565 -13354.565
Loop time of 0.398675 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2400 1754.8221 -2081.6196 -2081.6196 13354.565 -13354.565
2410 1847.5489 -2087.3573 -2087.3573 13279.43 -13279.43
2420 1857.0687 -2087.6534 -2087.6534 13007.397 -13007.397
2430 1829.3543 -2085.5876 -2085.5876 13129.892 -13129.892
2440 1857.1726 -2087.2604 -2087.2604 13005.421 -13005.421
2450 1732.2638 -2078.9022 -2078.9022 12655.025 -12655.025
2460 1672.8241 -2074.8001 -2074.8001 12792.342 -12792.342
2470 1813.545 -2083.7757 -2083.7757 12397.761 -12397.761
2480 1843.7288 -2085.4348 -2085.4348 12918.842 -12918.842
2490 1753.2569 -2079.1765 -2079.1765 13719.969 -13719.969
2500 1814.6389 -2082.9091 -2082.9091 13082.817 -13082.817
Loop time of 0.402278 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
2500 1814.6389 -2082.9091 -2082.9091 13082.817 -13082.817
2517 1814.6389 -2213.2724 -2213.2724 9077.1094 -9077.1094
Loop time of 0.074755 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2500 1814.6389 -2085.5282 -2085.5282 13473.748 -13473.748
2510 1830.6878 -2086.254 -2086.254 13514.766 -13514.766
2520 1820.4168 -2085.2604 -2085.2604 13774.977 -13774.977
2530 1819.7357 -2084.9269 -2084.9269 13791.306 -13791.306
2540 1822.2331 -2084.8254 -2084.8254 13511.1 -13511.1
2550 1737.9592 -2078.9962 -2078.9962 13035.17 -13035.17
2560 1747.9559 -2079.3214 -2079.3214 12366.667 -12366.667
2570 1814.8736 -2083.3028 -2083.3028 12567.454 -12567.454
2580 1812.6737 -2082.6848 -2082.6848 13509.323 -13509.323
2590 1824.1355 -2082.9605 -2082.9605 13579.715 -13579.715
2600 1808.8179 -2081.4431 -2081.4431 13783.499 -13783.499
Loop time of 0.407595 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
2600 1808.8179 -2081.4431 -2081.4431 13783.499 -13783.499
2617 1808.8179 -2213.2777 -2213.2777 9035.0068 -9035.0068
Loop time of 0.07546 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2600 1808.8179 -2081.4431 -2081.4431 13783.499 -13783.499
2610 1778.9399 -2080.2036 -2080.2036 13525.725 -13525.725
2620 1769.8298 -2077.5881 -2077.5881 12710.991 -12710.991
2630 1909.9948 -2084.1402 -2084.1402 13185.774 -13185.774
2640 1812.6099 -2084.2544 -2084.2544 12323.026 -12323.026
2650 1847.6152 -2086.6168 -2086.6168 12401.635 -12401.635
2660 1774.4533 -2084.097 -2084.097 12007.426 -12007.426
2670 1880.7444 -2088.4628 -2088.4628 12742.628 -12742.628
2680 1789.6064 -2086.7865 -2086.7865 12405.705 -12405.705
2690 1805.4657 -2086.0746 -2086.0746 13046.691 -13046.691
2700 1715.9361 -2079.3921 -2079.3921 13550.296 -13550.296
Loop time of 0.402788 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2600 1715.9361 -2079.3921 -2079.3921 13550.296 -13550.296
2610 1769.8826 -2081.7109 -2081.7109 13346.338 -13346.338
2620 1917.8144 -2090.1178 -2090.1178 13745.69 -13745.69
2630 1800.6371 -2081.1476 -2081.1476 15416.227 -15416.227
2640 1826.9321 -2081.8258 -2081.8258 14684.23 -14684.23
2650 1835.7532 -2081.4253 -2081.4253 13979.269 -13979.269
2660 1816.4976 -2079.3394 -2079.3394 14076.099 -14076.099
2670 1854.8835 -2081.1776 -2081.1776 15215.906 -15215.906
2680 1930.4826 -2085.6342 -2085.6342 15410.549 -15410.549
2690 1807.3276 -2077.1822 -2077.1822 15495.416 -15495.416
2700 1765.2476 -2074.1571 -2074.1571 14895.899 -14895.899
Loop time of 0.405005 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
2700 1765.2476 -2074.1571 -2074.1571 14895.899 -14895.899
2717 1765.2476 -2213.3086 -2213.3086 8736.1326 -8736.1326
Loop time of 0.072823 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2700 1765.2476 -2074.1571 -2074.1571 14895.899 -14895.899
2710 1932.7218 -2084.997 -2084.997 13902.489 -13902.489
2720 1822.4199 -2077.6323 -2077.6323 14483.587 -14483.587
2730 1800.5942 -2076.1722 -2076.1722 14278.621 -14278.621
2740 1918.5585 -2083.9722 -2083.9722 13671.108 -13671.108
2750 1810.9326 -2076.9785 -2076.9785 14527.675 -14527.675
2760 1827.8625 -2078.2331 -2078.2331 14562.523 -14562.523
2770 1936.0711 -2085.565 -2085.565 14897.342 -14897.342
2780 1875.7442 -2081.9066 -2081.9066 15317.97 -15317.97
2790 1807.583 -2077.789 -2077.789 15199.853 -15199.853
2800 1918.0402 -2085.4868 -2085.4868 13912.669 -13912.669
Loop time of 0.403916 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
2800 1918.0402 -2085.4868 -2085.4868 13912.669 -13912.669
2816 1918.0402 -2213.2806 -2213.2806 9786.7754 -9786.7754
Loop time of 0.066474 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2800 1918.0402 -2085.4868 -2085.4868 13912.669 -13912.669
2810 1884.6142 -2083.8092 -2083.8092 13921.428 -13921.428
2820 1715.3054 -2073.1756 -2073.1756 14773.37 -14773.37
2830 1798.7229 -2079.1189 -2079.1189 14194.791 -14194.791
2840 1861.2736 -2083.6681 -2083.6681 13581.117 -13581.117
2850 1788.1708 -2079.2967 -2079.2967 14366.864 -14366.864
2860 1802.9411 -2080.6891 -2080.6891 15197.867 -15197.867
2870 1897.2584 -2087.3478 -2087.3478 14694.389 -14694.389
2880 1837.217 -2083.9084 -2083.9084 15138.466 -15138.466
2890 1746.8234 -2078.4519 -2078.4519 16095.128 -16095.128
2900 1840.4892 -2085.0945 -2085.0945 15441.757 -15441.757
Loop time of 0.406144 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
2900 1840.4892 -2085.0945 -2085.0945 15441.757 -15441.757
2918 1840.4892 -2213.2962 -2213.2962 9251.7041 -9251.7041
Loop time of 0.0740509 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2900 1840.4892 -2085.0945 -2085.0945 15441.757 -15441.757
2910 1845.6426 -2085.9186 -2085.9186 14719.474 -14719.474
2920 1788.0277 -2082.6226 -2082.6226 15135.698 -15135.698
2930 1813.3681 -2084.7672 -2084.7672 15223.094 -15223.094
2940 1854.5573 -2087.976 -2087.976 14902.44 -14902.44
2950 1793.0896 -2084.4254 -2084.4254 15276.721 -15276.721
2960 1801.5081 -2085.4707 -2085.4707 14369.243 -14369.243
2970 1737.2525 -2081.6733 -2081.6733 13137.903 -13137.903
2980 1667.5915 -2077.4002 -2077.4002 13540.818 -13540.818
2990 1731.5672 -2081.7775 -2081.7775 14579.571 -14579.571
3000 1848.771 -2089.5988 -2089.5988 14254.75 -14254.75
Loop time of 0.406362 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
3000 1848.771 -2089.5988 -2089.5988 14254.75 -14254.75
3017 1848.771 -2213.2902 -2213.2902 9311.2757 -9311.2757
Loop time of 0.0744669 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
3000 1848.771 -2080.3808 -2080.3808 14030.45 -14030.45
Loop time of 13.0158 on 1 procs for 17 steps with 511 atoms
PRD stats:
Dephase time (%) = 2.82206 (21.6817)
Dynamics time (%) = 8.09469 (62.1911)
Quench time (%) = 1.50604 (11.5708)
Other time (%) = 0.271107 (2.0829)
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 = 95
Dangerous builds = 0
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