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lammps/examples/prd/log.prd.2.28Mar11.linux.4
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LAMMPS (27 Mar 2011)
Processor partition = 2
# Parallel replica dynamics model for a single vacancy in bulk Si
# events occur when a neighboring atom diffuses to the vacant site
# run this on multiple partitions as
# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd
units metal
atom_style atomic
atom_modify map array
boundary p p p
atom_modify sort 0 0.0
# temperature
variable t equal 1800.0
# coordination number cutoff
variable r equal 2.835
# minimization parameters
variable etol equal 1.0e-5
variable ftol equal 1.0e-5
variable maxiter equal 100
variable maxeval equal 100
variable dmax equal 1.0e-1
# diamond unit cell
variable a equal 5.431
lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
Lattice spacing in x,y,z = 5.431 5.431 5.431
region myreg block 0 4 0 4 0 4
create_box 1 myreg
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
1 by 1 by 1 processor grid
create_atoms 1 region myreg
Created 512 atoms
mass 1 28.06
group Si type 1
512 atoms in group Si
velocity all create $t 5287287 mom yes rot yes dist gaussian
velocity all create 1800 5287287 mom yes rot yes dist gaussian
# make a vacancy
group del id 300
1 atoms in group del
delete_atoms group del
Deleted 1 atoms, new total = 511
pair_style sw
pair_coeff * * Si.sw Si
thermo 10
fix 1 all nvt 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 = 2.02216 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 3.86951 on 1 procs for 1000 steps with 511 atoms
Pair time (%) = 3.78222 (97.7443)
Neigh time (%) = 0.0427818 (1.10561)
Comm time (%) = 0.0135326 (0.349725)
Outpt time (%) = 0.00138354 (0.035755)
Other time (%) = 0.0295873 (0.764627)
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
WARNING: Resetting reneighboring criteria during PRD
Memory usage per processor = 3.73877 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 0.0829132 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1000 1764.9513 -2091.5262 -2091.5262 13614.2 -13614.2
1010 1819.2378 -2093.2474 -2093.2474 13531.715 -13531.715
1020 1813.3519 -2094.5984 -2094.5984 13263.815 -13263.815
1030 1860.9582 -2099.1408 -2099.1408 12526.032 -12526.032
1040 1719.5348 -2094.3594 -2094.3594 11973.442 -11973.442
1050 1747.6032 -2091.4086 -2091.4086 12303.295 -12303.295
1060 1712.9261 -2086.1105 -2086.1105 13343.858 -13343.858
1070 1803.4404 -2086.7641 -2086.7641 14986.719 -14986.719
1080 1781.4485 -2085.9398 -2085.9398 14338.369 -14338.369
1090 1820.0336 -2087.6573 -2087.6573 13616.057 -13616.057
1100 1715.8133 -2082.4654 -2082.4654 13193.661 -13193.661
Loop time of 0.40147 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1000 1715.8133 -2082.4654 -2082.4654 13193.661 -13193.661
1010 1739.9691 -2084.3249 -2084.3249 12648.268 -12648.268
1020 1785.2788 -2087.5099 -2087.5099 12368.814 -12368.814
1030 1753.9701 -2085.612 -2085.612 12945.536 -12945.536
1040 1726.867 -2083.9236 -2083.9236 13616.716 -13616.716
1050 1821.8225 -2090.2246 -2090.2246 13092.097 -13092.097
1060 1815.5365 -2089.8567 -2089.8567 13780.034 -13780.034
1070 1724.7099 -2083.9132 -2083.9132 13602.863 -13602.863
1080 1754.4888 -2085.8575 -2085.8575 13133.622 -13133.622
1090 1793.6045 -2088.3564 -2088.3564 13163.32 -13163.32
1100 1727.8922 -2083.9031 -2083.9031 13038.694 -13038.694
Loop time of 0.409442 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
1100 1727.8922 -2083.9031 -2083.9031 13038.694 -13038.694
1118 1727.8922 -2213.2976 -2213.2976 8480.3214 -8480.3214
Loop time of 0.0825701 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1100 1727.8922 -2085.5621 -2085.5621 12277.055 -12277.055
1110 1756.6327 -2087.2841 -2087.2841 11368.553 -11368.553
1120 1701.1354 -2083.3707 -2083.3707 11164.561 -11164.561
1130 1649.8139 -2079.6229 -2079.6229 11450.441 -11450.441
1140 1699.8954 -2082.3909 -2082.3909 11535.348 -11535.348
1150 1765.3613 -2086.0313 -2086.0313 11925.995 -11925.995
1160 1732.4283 -2083.1024 -2083.1024 12804.169 -12804.169
1170 1770.4018 -2084.7946 -2084.7946 12978.113 -12978.113
1180 1832.0095 -2087.9893 -2087.9893 13155.054 -13155.054
1190 1775.2461 -2083.3846 -2083.3846 14138.08 -14138.08
1200 1912.8176 -2091.6206 -2091.6206 14075.801 -14075.801
Loop time of 0.404857 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
1200 1912.8176 -2091.6206 -2091.6206 14075.801 -14075.801
1219 1912.8176 -2213.323 -2213.323 9753.9239 -9753.9239
Loop time of 0.08847 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1200 1912.8176 -2091.6206 -2091.6206 14075.801 -14075.801
1210 1791.1869 -2089.4314 -2089.4314 13473.919 -13473.919
1220 1778.9267 -2087.2615 -2087.2615 13739.455 -13739.455
1230 1865.1198 -2090.7879 -2090.7879 12588.104 -12588.104
1240 1759.0389 -2087.3561 -2087.3561 12335.042 -12335.042
1250 1870.6206 -2091.2848 -2091.2848 12895.105 -12895.105
1260 1862.5179 -2094.7315 -2094.7315 12098.522 -12098.522
1270 1669.1055 -2085.4484 -2085.4484 11424.528 -11424.528
1280 1820.863 -2086.0862 -2086.0862 12314.591 -12314.591
1290 1835.1062 -2087.6906 -2087.6906 11781.843 -11781.843
1300 1817.4069 -2088.158 -2088.158 11477.319 -11477.319
Loop time of 0.4023 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1200 1817.4069 -2088.158 -2088.158 11477.319 -11477.319
1210 1785.366 -2085.3845 -2085.3845 11333.481 -11333.481
1220 1735.7669 -2081.4513 -2081.4513 9901.2553 -9901.2553
1230 1682.6307 -2077.2188 -2077.2188 9626.947 -9626.947
1240 1728.0753 -2079.3709 -2079.3709 10498.108 -10498.108
1250 1815.6783 -2084.1815 -2084.1815 11957.739 -11957.739
1260 1812.1974 -2082.978 -2082.978 13040.779 -13040.779
1270 1793.5848 -2080.8035 -2080.8035 13075.548 -13075.548
1280 1858.6019 -2084.1626 -2084.1626 12031.094 -12031.094
1290 1873.3607 -2084.2555 -2084.2555 12440.634 -12440.634
1300 1855.6542 -2082.3133 -2082.3133 13072.26 -13072.26
Loop time of 0.406179 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
1300 1855.6542 -2082.3133 -2082.3133 13072.26 -13072.26
1319 1855.6542 -2213.3073 -2213.3073 9358.0717 -9358.0717
Loop time of 0.0832541 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1300 1855.6542 -2087.163 -2087.163 13306.606 -13306.606
1310 1847.0104 -2085.9117 -2085.9117 13831.059 -13831.059
1320 1821.9089 -2083.6534 -2083.6534 13315.577 -13315.577
1330 1837.6483 -2084.1326 -2084.1326 12108.286 -12108.286
1340 1751.5492 -2077.923 -2077.923 11366.904 -11366.904
1350 1737.9508 -2076.4759 -2076.4759 10019.736 -10019.736
1360 1793.2086 -2079.484 -2079.484 9276.4821 -9276.4821
1370 1783.8893 -2078.2076 -2078.2076 10007.533 -10007.533
1380 1710.0898 -2072.6513 -2072.6513 11000.817 -11000.817
1390 1826.9639 -2079.6043 -2079.6043 11641.706 -11641.706
1400 1872.7191 -2081.8353 -2081.8353 13073.794 -13073.794
Loop time of 0.407173 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
1400 1872.7191 -2081.8353 -2081.8353 13073.794 -13073.794
1419 1872.7191 -2213.2913 -2213.2913 9474.1695 -9474.1695
Loop time of 0.082969 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1400 1872.7191 -2081.8353 -2081.8353 13073.794 -13073.794
1410 1786.7702 -2081.1802 -2081.1802 13660.592 -13660.592
1420 1769.4554 -2078.4675 -2078.4675 13618.424 -13618.424
1430 1827.6814 -2079.5734 -2079.5734 13362.845 -13362.845
1440 1719.9736 -2073.5901 -2073.5901 13504.886 -13504.886
1450 1830.1696 -2074.8242 -2074.8242 14776.946 -14776.946
1460 1857.7603 -2077.899 -2077.899 13865.35 -13865.35
1470 1854.2545 -2080.7823 -2080.7823 12531.918 -12531.918
1480 1766.2046 -2077.8774 -2077.8774 12393.929 -12393.929
1490 1761.4143 -2074.6139 -2074.6139 13084.551 -13084.551
1500 1825.4626 -2075.5562 -2075.5562 13605.18 -13605.18
Loop time of 0.410289 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1400 1825.4626 -2075.5562 -2075.5562 13605.18 -13605.18
1410 1884.0819 -2078.701 -2078.701 13442.359 -13442.359
1420 1872.6531 -2077.3178 -2077.3178 13573.731 -13573.731
1430 1872.973 -2076.8189 -2076.8189 13508.422 -13508.422
1440 1878.5594 -2076.7714 -2076.7714 12908.412 -12908.412
1450 1850.5046 -2074.5967 -2074.5967 13159.712 -13159.712
1460 1914.1141 -2078.5628 -2078.5628 12407.852 -12407.852
1470 1857.2255 -2074.7062 -2074.7062 12005.587 -12005.587
1480 1779.7172 -2069.5645 -2069.5645 11735.8 -11735.8
1490 1835.6711 -2073.2281 -2073.2281 11433.734 -11433.734
1500 1886.5398 -2076.6018 -2076.6018 12767.753 -12767.753
Loop time of 0.407191 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
1500 1886.5398 -2076.6018 -2076.6018 12767.753 -12767.753
1519 1886.5398 -2213.3157 -2213.3157 9574.6829 -9574.6829
Loop time of 0.085706 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1500 1886.5398 -2076.6018 -2076.6018 12767.753 -12767.753
1510 1837.4263 -2073.4744 -2073.4744 14084.489 -14084.489
1520 1881.6317 -2076.5682 -2076.5682 15206.984 -15206.984
1530 2014.91 -2085.7033 -2085.7033 16139.498 -16139.498
1540 1939.8504 -2081.3506 -2081.3506 16318.524 -16318.524
1550 1918.2957 -2080.7423 -2080.7423 14753.262 -14753.262
1560 1917.5479 -2081.6617 -2081.6617 13793.844 -13793.844
1570 1881.2015 -2080.3879 -2080.3879 12378.607 -12378.607
1580 1780.2825 -2074.8721 -2074.8721 11855.074 -11855.074
1590 1794.5197 -2076.8941 -2076.8941 12493.037 -12493.037
1600 1827.5395 -2080.1465 -2080.1465 12167.977 -12167.977
Loop time of 0.410306 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
1600 1827.5395 -2080.1465 -2080.1465 12167.977 -12167.977
1618 1827.5395 -2213.2886 -2213.2886 9165.4928 -9165.4928
Loop time of 0.0679748 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1600 1827.5395 -2080.1465 -2080.1465 12167.977 -12167.977
1610 1776.5777 -2077.8381 -2077.8381 11792.617 -11792.617
1620 1808.7495 -2080.9613 -2080.9613 12166.045 -12166.045
1630 1873.6933 -2086.2878 -2086.2878 12862.254 -12862.254
1640 1789.9125 -2081.8308 -2081.8308 13181.26 -13181.26
1650 1766.9021 -2081.3252 -2081.3252 13554.202 -13554.202
1660 1826.7423 -2086.2422 -2086.2422 13076.865 -13076.865
1670 1818.0463 -2086.6711 -2086.6711 12349.806 -12349.806
1680 1707.4648 -2080.3046 -2080.3046 12320.035 -12320.035
1690 1766.1538 -2084.9966 -2084.9966 11616.707 -11616.707
1700 1794.7226 -2087.6647 -2087.6647 12398.897 -12398.897
Loop time of 0.403318 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
1700 1794.7226 -2087.6647 -2087.6647 12398.897 -12398.897
1719 1794.7226 -2213.2878 -2213.2878 8932.017 -8932.017
Loop time of 0.0875909 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1700 1794.7226 -2087.6647 -2087.6647 12398.897 -12398.897
1710 1708.1668 -2082.6759 -2082.6759 13411.842 -13411.842
1720 1728.0552 -2084.5976 -2084.5976 11943.19 -11943.19
1730 1778.7136 -2088.4725 -2088.4725 11609.722 -11609.722
1740 1738.6395 -2086.3169 -2086.3169 12488.055 -12488.055
1750 1726.2202 -2085.9032 -2085.9032 13358.698 -13358.698
1760 1769.9502 -2089.116 -2089.116 13419.859 -13419.859
1770 1791.7387 -2090.8471 -2090.8471 13164.614 -13164.614
1780 1791.1611 -2091.0916 -2091.0916 13248.484 -13248.484
1790 1784.3829 -2090.9253 -2090.9253 13533.256 -13533.256
1800 1711.0215 -2086.3241 -2086.3241 13726.547 -13726.547
Loop time of 0.403541 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
1800 1711.0215 -2086.3241 -2086.3241 13726.547 -13726.547
1817 1711.0215 -2213.2911 -2213.2911 8363.9684 -8363.9684
Loop time of 0.0716879 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1800 1711.0215 -2086.3241 -2086.3241 13726.547 -13726.547
1810 1723.9787 -2087.3167 -2087.3167 13692.211 -13692.211
1820 1817.3762 -2093.5379 -2093.5379 12798.158 -12798.158
1830 1817.1145 -2093.5962 -2093.5962 12513.323 -12513.323
1840 1674.7131 -2084.2672 -2084.2672 12636.802 -12636.802
1850 1665.0535 -2083.5668 -2083.5668 11935.487 -11935.487
1860 1747.01 -2088.7523 -2088.7523 11330.04 -11330.04
1870 1695.8643 -2085.0465 -2085.0465 11173.678 -11173.678
1880 1718.4846 -2086.1048 -2086.1048 11156.069 -11156.069
1890 1713.6873 -2085.2259 -2085.2259 11674.731 -11674.731
1900 1718.085 -2084.8514 -2084.8514 12035.048 -12035.048
Loop time of 0.405354 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
1900 1718.085 -2084.8514 -2084.8514 12035.048 -12035.048
1918 1718.085 -2213.2988 -2213.2988 8414.4676 -8414.4676
Loop time of 0.0805008 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1900 1718.085 -2084.8514 -2084.8514 12035.048 -12035.048
1910 1793.2322 -2083.6327 -2083.6327 13288.48 -13288.48
1920 1727.7794 -2078.0914 -2078.0914 12888.134 -12888.134
1930 1912.2241 -2084.6701 -2084.6701 13474.49 -13474.49
1940 1832.9231 -2086.1226 -2086.1226 12319.217 -12319.217
1950 1822.842 -2086.9261 -2086.9261 13136.097 -13136.097
1960 1782.9637 -2085.1432 -2085.1432 12187.624 -12187.624
1970 1753.4226 -2081.4113 -2081.4113 13150.587 -13150.587
1980 1853.5974 -2084.2683 -2084.2683 12547.654 -12547.654
1990 1871.645 -2088.347 -2088.347 13969.401 -13969.401
2000 1800.9624 -2087.837 -2087.837 13177.288 -13177.288
Loop time of 0.404571 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
1900 1800.9624 -2087.837 -2087.837 13177.288 -13177.288
1910 1710.5536 -2081.292 -2081.292 13401.971 -13401.971
1920 1670.0325 -2077.9688 -2077.9688 12625.54 -12625.54
1930 1719.2125 -2080.407 -2080.407 12379.815 -12379.815
1940 1833.2077 -2086.9988 -2086.9988 12258.809 -12258.809
1950 1840.7671 -2086.5719 -2086.5719 12677.905 -12677.905
1960 1802.8764 -2083.2325 -2083.2325 12902.499 -12902.499
1970 1813.8827 -2083.1592 -2083.1592 13386.118 -13386.118
1980 1831.3863 -2083.5345 -2083.5345 13491.623 -13491.623
1990 1847.0481 -2083.8451 -2083.8451 12706.426 -12706.426
2000 1872.4408 -2084.874 -2084.874 11429.205 -11429.205
Loop time of 0.409858 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
2000 1872.4408 -2084.874 -2084.874 11429.205 -11429.205
2021 1872.4408 -2213.3226 -2213.3226 9475.104 -9475.104
Loop time of 0.0984049 on 1 procs for 21 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
2000 1872.4408 -2084.874 -2084.874 11429.205 -11429.205
2010 1765.2948 -2077.2433 -2077.2433 12146.16 -12146.16
2020 1757.8432 -2076.1983 -2076.1983 12504.09 -12504.09
2030 1813.1051 -2079.2312 -2079.2312 11436.942 -11436.942
2040 1826.7944 -2079.521 -2079.521 11478.147 -11478.147
2050 1806.837 -2077.6208 -2077.6208 12373.568 -12373.568
2060 1849.089 -2079.856 -2079.856 13074.725 -13074.725
2070 1818.256 -2077.308 -2077.308 13032.274 -13032.274
2080 1771.8222 -2073.7601 -2073.7601 13645.475 -13645.475
2090 1909.9579 -2082.3796 -2082.3796 13751.485 -13751.485
2100 1975.4045 -2086.2999 -2086.2999 14179.349 -14179.349
Loop time of 0.409143 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
2100 1975.4045 -2086.2999 -2086.2999 14179.349 -14179.349
2119 1975.4045 -2213.3085 -2213.3085 10184.77 -10184.77
Loop time of 0.07934 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
2100 1975.4045 -2082.9637 -2082.9637 12710.356 -12710.356
2110 1868.4161 -2075.7329 -2075.7329 12966.332 -12966.332
2120 1798.1017 -2071.0269 -2071.0269 12328.302 -12328.302
2130 1848.2629 -2074.2884 -2074.2884 12341.548 -12341.548
2140 1862.7086 -2075.2436 -2075.2436 13004.344 -13004.344
2150 1862.3015 -2075.3023 -2075.3023 12790.451 -12790.451
2160 1903.324 -2078.2038 -2078.2038 11734.028 -11734.028
2170 1854.7871 -2075.3256 -2075.3256 11859.837 -11859.837
2180 1825.8707 -2073.8281 -2073.8281 13166.464 -13166.464
2190 1894.2186 -2078.8152 -2078.8152 13494.086 -13494.086
2200 1950.2952 -2083.1832 -2083.1832 12303.724 -12303.724
Loop time of 0.412743 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
2200 1950.2952 -2083.1832 -2083.1832 12303.724 -12303.724
2222 1950.2952 -2213.3198 -2213.3198 10002.569 -10002.569
Loop time of 0.10001 on 1 procs for 22 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
2200 1950.2952 -2083.1832 -2083.1832 12303.724 -12303.724
2210 1769.771 -2089.6643 -2089.6643 12302.911 -12302.911
2220 1770.8889 -2088.4834 -2088.4834 12656.727 -12656.727
2230 1813.6417 -2090.1493 -2090.1493 12982.815 -12982.815
2240 1692.7818 -2083.7862 -2083.7862 13008.705 -13008.705
2250 1827.7114 -2086.3237 -2086.3237 12916.999 -12916.999
2260 1691.4508 -2079.8213 -2079.8213 12850.565 -12850.565
2270 1798.6086 -2080.3442 -2080.3442 13878.31 -13878.31
2280 1794.1974 -2080.5532 -2080.5532 13988.43 -13988.43
2290 1730.8266 -2076.5209 -2076.5209 14913.737 -14913.737
2300 1833.1591 -2079.2373 -2079.2373 14690.562 -14690.562
Loop time of 0.408337 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
2200 1833.1591 -2079.2373 -2079.2373 14690.562 -14690.562
2210 1853.3231 -2081.1489 -2081.1489 12693.533 -12693.533
2220 1825.1492 -2079.9344 -2079.9344 12869.745 -12869.745
2230 1807.4181 -2079.4417 -2079.4417 12015.847 -12015.847
2240 1760.6729 -2077.0282 -2077.0282 11049.918 -11049.918
2250 1745.0921 -2076.6006 -2076.6006 11852.562 -11852.562
2260 1845.1183 -2083.7716 -2083.7716 12522.198 -12522.198
2270 1848.7947 -2084.6456 -2084.6456 13780.446 -13780.446
2280 1771.56 -2080.214 -2080.214 15118.29 -15118.29
2290 1810.9084 -2083.4423 -2083.4423 13697.379 -13697.379
2300 1874.5715 -2088.3257 -2088.3257 13479.591 -13479.591
Loop time of 0.405848 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
2300 1874.5715 -2088.3257 -2088.3257 13479.591 -13479.591
2318 1874.5715 -2213.2825 -2213.2825 9487.1289 -9487.1289
Loop time of 0.068012 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
2300 1874.5715 -2088.3257 -2088.3257 13479.591 -13479.591
2310 1799.9066 -2084.1365 -2084.1365 13764.662 -13764.662
2320 1806.3902 -2085.2995 -2085.2995 13501.488 -13501.488
2330 1809.6795 -2086.2598 -2086.2598 13038.078 -13038.078
2340 1728.7746 -2081.6123 -2081.6123 12506.517 -12506.517
2350 1749.5618 -2083.5764 -2083.5764 11892.613 -11892.613
2360 1764.9524 -2085.1076 -2085.1076 11816.029 -11816.029
2370 1725.4759 -2082.9357 -2082.9357 12073.491 -12073.491
2380 1776.5011 -2086.6482 -2086.6482 12089.877 -12089.877
2390 1790.7081 -2087.8936 -2087.8936 12491.991 -12491.991
2400 1718.6191 -2083.3981 -2083.3981 12564.395 -12564.395
Loop time of 0.406805 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
2400 1718.6191 -2083.3981 -2083.3981 12564.395 -12564.395
2417 1718.6191 -2213.2938 -2213.2938 8416.0699 -8416.0699
Loop time of 0.0702372 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
2400 1718.6191 -2083.3981 -2083.3981 12564.395 -12564.395
2410 1783.1812 -2082.5143 -2082.5143 12488.592 -12488.592
2420 1740.6277 -2078.7813 -2078.7813 13656.427 -13656.427
2430 1843.4455 -2081.8167 -2081.8167 14136.267 -14136.267
2440 1784.5508 -2080.9749 -2080.9749 12677.88 -12677.88
2450 1772.8791 -2079.3362 -2079.3362 13511.342 -13511.342
2460 1808.4916 -2080.0209 -2080.0209 13578.29 -13578.29
2470 1806.8503 -2080.5826 -2080.5826 13865.598 -13865.598
2480 1773.5282 -2078.9234 -2078.9234 12934.632 -12934.632
2490 1831.8516 -2081.1045 -2081.1045 13293.179 -13293.179
2500 1761.2282 -2078.6184 -2078.6184 12685.303 -12685.303
Loop time of 0.40278 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
2400 1761.2282 -2078.6184 -2078.6184 12685.303 -12685.303
2410 1865.9955 -2085.5849 -2085.5849 12418.549 -12418.549
2420 1858.6339 -2085.2406 -2085.2406 12294.6 -12294.6
2430 1758.9969 -2078.8937 -2078.8937 12480.947 -12480.947
2440 1840.6222 -2084.5641 -2084.5641 11944.258 -11944.258
2450 1818.6705 -2083.5453 -2083.5453 11142.112 -11142.112
2460 1653.6497 -2073.2015 -2073.2015 10876.683 -10876.683
2470 1712.3081 -2077.637 -2077.637 10812.088 -10812.088
2480 1821.2072 -2085.4884 -2085.4884 10444.81 -10444.81
2490 1722.8782 -2079.8162 -2079.8162 12584.047 -12584.047
2500 1749.4477 -2082.4239 -2082.4239 13138.948 -13138.948
Loop time of 0.407317 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
2500 1749.4477 -2082.4239 -2082.4239 13138.948 -13138.948
2522 1749.4477 -2213.3181 -2213.3181 8629.9873 -8629.9873
Loop time of 0.091347 on 1 procs for 22 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
2500 1749.4477 -2085.5282 -2085.5282 13026.011 -13026.011
2510 1847.5881 -2092.971 -2092.971 11626.051 -11626.051
2520 1756.1279 -2088.0134 -2088.0134 11851.217 -11851.217
2530 1632.9814 -2080.8808 -2080.8808 12087.856 -12087.856
2540 1673.5799 -2084.3724 -2084.3724 11214.772 -11214.772
2550 1691.2987 -2086.2212 -2086.2212 10888.491 -10888.491
2560 1652.2967 -2084.1605 -2084.1605 11411.934 -11411.934
2570 1743.6642 -2090.5705 -2090.5705 11308.438 -11308.438
2580 1718.418 -2089.1864 -2089.1864 12259.871 -12259.871
2590 1719.7172 -2089.4648 -2089.4648 13337.02 -13337.02
2600 1791.7534 -2094.3153 -2094.3153 13816.645 -13816.645
Loop time of 0.406918 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
2600 1791.7534 -2094.3153 -2094.3153 13816.645 -13816.645
2616 1791.7534 -2213.2887 -2213.2887 8922.5524 -8922.5524
Loop time of 0.069011 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
2600 1791.7534 -2094.3153 -2094.3153 13816.645 -13816.645
2610 1830.4835 -2084.3182 -2084.3182 12861.619 -12861.619
2620 1769.7016 -2082.3952 -2082.3952 12728.134 -12728.134
2630 1844.7689 -2085.411 -2085.411 13489.575 -13489.575
2640 1838.041 -2088.023 -2088.023 12178.747 -12178.747
2650 1773.4583 -2086.3884 -2086.3884 12294.504 -12294.504
2660 1802.1971 -2086.6509 -2086.6509 12616.41 -12616.41
2670 1750.3937 -2083.4939 -2083.4939 12473.23 -12473.23
2680 1773.9202 -2081.8494 -2081.8494 13591.569 -13591.569
2690 1823.2947 -2083.454 -2083.454 13427.02 -13427.02
2700 1752.2886 -2080.3613 -2080.3613 12790.155 -12790.155
Loop time of 0.401977 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
2600 1752.2886 -2080.3613 -2080.3613 12790.155 -12790.155
2610 1747.3086 -2080.0268 -2080.0268 11842.898 -11842.898
2620 1756.8501 -2080.5841 -2080.5841 11650.923 -11650.923
2630 1747.7557 -2079.8425 -2079.8425 11330.938 -11330.938
2640 1755.4611 -2080.1294 -2080.1294 11951.432 -11951.432
2650 1796.0637 -2082.5176 -2082.5176 12140.389 -12140.389
2660 1773.9674 -2080.712 -2080.712 13347.273 -13347.273
2670 1862.117 -2086.1376 -2086.1376 14170.648 -14170.648
2680 1911.7101 -2089.049 -2089.049 14196.35 -14196.35
2690 1811.8014 -2082.1976 -2082.1976 14254.813 -14254.813
2700 1824.6227 -2082.814 -2082.814 14492.429 -14492.429
Loop time of 0.40459 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
2700 1824.6227 -2082.814 -2082.814 14492.429 -14492.429
2717 1824.6227 -2213.2652 -2213.2652 9144.515 -9144.515
Loop time of 0.078146 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
2700 1824.6227 -2082.814 -2082.814 14492.429 -14492.429
2710 1899.9842 -2087.5754 -2087.5754 14396.883 -14396.883
2720 1831.8355 -2082.9558 -2082.9558 14576.427 -14576.427
2730 1791.3788 -2080.2118 -2080.2118 14051.507 -14051.507
2740 1827.7221 -2082.5277 -2082.5277 13104.608 -13104.608
2750 1812.4592 -2081.4575 -2081.4575 12891.571 -12891.571
2760 1773.9654 -2078.8585 -2078.8585 13099.073 -13099.073
2770 1805.6317 -2080.8621 -2080.8621 12315.736 -12315.736
2780 1803.1617 -2080.6043 -2080.6043 11644.637 -11644.637
2790 1717.1009 -2074.8069 -2074.8069 11760.938 -11760.938
2800 1735.4119 -2075.7987 -2075.7987 12827.546 -12827.546
Loop time of 0.406149 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
2800 1735.4119 -2075.7987 -2075.7987 12827.546 -12827.546
2819 1735.4119 -2213.3013 -2213.3013 8530.1318 -8530.1318
Loop time of 0.0863049 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
2800 1735.4119 -2075.7987 -2075.7987 12827.546 -12827.546
2810 1802.2056 -2079.855 -2079.855 13919.562 -13919.562
2820 1940.1885 -2088.5707 -2088.5707 14470.417 -14470.417
2830 1933.0396 -2087.8198 -2087.8198 14840.734 -14840.734
2840 1844.1755 -2081.8479 -2081.8479 14604.061 -14604.061
2850 1837.3212 -2081.3583 -2081.3583 14352.808 -14352.808
2860 1826.4544 -2080.6436 -2080.6436 13623.339 -13623.339
2870 1838.1223 -2081.4645 -2081.4645 12763.961 -12763.961
2880 1790.3185 -2078.404 -2078.404 12533.594 -12533.594
2890 1791.5839 -2078.5836 -2078.5836 13205.719 -13205.719
2900 1837.4548 -2081.7215 -2081.7215 13683.351 -13683.351
Loop time of 0.405185 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
2900 1837.4548 -2081.7215 -2081.7215 13683.351 -13683.351
2918 1837.4548 -2213.2997 -2213.2997 9235.1507 -9235.1507
Loop time of 0.0724921 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
2900 1837.4548 -2081.7215 -2081.7215 13683.351 -13683.351
2910 1814.6656 -2080.3673 -2080.3673 14429.667 -14429.667
2920 1907.2868 -2086.7045 -2086.7045 14525.85 -14525.85
2930 1906.7527 -2087.0631 -2087.0631 14293.074 -14293.074
2940 1859.239 -2084.5047 -2084.5047 13134.716 -13134.716
2950 1790.1922 -2080.6548 -2080.6548 12058.463 -12058.463
2960 1692.7243 -2074.9055 -2074.9055 12611.244 -12611.244
2970 1787.0958 -2081.7786 -2081.7786 11928.751 -11928.751
2980 1787.3509 -2082.4521 -2082.4521 11435.785 -11435.785
2990 1725.6798 -2079.0412 -2079.0412 12294.304 -12294.304
3000 1709.8977 -2078.5866 -2078.5866 13352.743 -13352.743
Loop time of 0.404583 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.27283 Mbytes
Step Temp PotEng pe Press press
3000 1709.8977 -2078.5866 -2078.5866 13352.743 -13352.743
3021 1709.8977 -2213.306 -2213.306 8358.7077 -8358.7077
Loop time of 0.0929589 on 1 procs for 21 steps with 511 atoms
Memory usage per processor = 3.58618 Mbytes
Step Temp PotEng pe Press press
3000 1709.8977 -2080.3808 -2080.3808 13076.659 -13076.659
Loop time of 13.0575 on 1 procs for 21 steps with 511 atoms
PRD stats:
Dephase time (%) = 2.83172 (21.6866)
Dynamics time (%) = 8.1365 (62.3128)
Quench time (%) = 1.63699 (12.5368)
Other time (%) = 0.275642 (2.11098)
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 = 92
Dangerous builds = 0
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