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lammps/examples/prd/log.prd.2.1Feb14.linux.4
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LAMMPS (1 Feb 2014)
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
#log none
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 MPI 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 100
Memory usage per processor = 2.0318 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
Loop time of 0.199959 on 1 procs for 100 steps with 511 atoms
Pair time (%) = 0.195735 (97.8875)
Neigh time (%) = 0.00142097 (0.710633)
Comm time (%) = 0.000902414 (0.4513)
Outpt time (%) = 6.91414e-05 (0.0345778)
Other time (%) = 0.00183153 (0.915953)
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: 13996 ave 13996 max 13996 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13996
Ave neighs/atom = 27.3894
Neighbor list builds = 2
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 (../prd.cpp:201)
Memory usage per processor = 3.74841 Mbytes
Step Temp PotEng pe Press press
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
110 1083.0647 -2211.0684 -2211.0684 7372.2593 -7372.2593
119 1083.0647 -2211.6557 -2211.6557 7411.1722 -7411.1722
Loop time of 0.0558779 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
110 1453.0014 -2126.4815 -2126.4815 17039.938 -17039.938
120 1712.5747 -2118.2811 -2118.2811 19245.699 -19245.699
130 1816.1055 -2117.2078 -2117.2078 19172.109 -19172.109
140 1741.5479 -2111.5113 -2111.5113 18643.317 -18643.317
150 1779.1262 -2108.4242 -2108.4242 18055.809 -18055.809
160 1708.5416 -2100.8014 -2100.8014 18706.608 -18706.608
170 1810.3199 -2099.9306 -2099.9306 18691.592 -18691.592
180 1805.675 -2098.8187 -2098.8187 17517.611 -17517.611
190 1827.5401 -2099.2194 -2099.2194 17130.547 -17130.547
200 1726.2196 -2093.025 -2093.025 16774.098 -16774.098
Loop time of 0.22566 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
100 1726.2196 -2093.025 -2093.025 16774.098 -16774.098
110 1740.3774 -2092.6139 -2092.6139 15523.606 -15523.606
120 1781.5972 -2093.9535 -2093.9535 14428.677 -14428.677
130 1684.5193 -2086.1781 -2086.1781 14825.487 -14825.487
140 1613.5723 -2080.1384 -2080.1384 14868.993 -14868.993
150 1755.5164 -2087.9807 -2087.9807 13748.119 -13748.119
160 1738.7712 -2085.2666 -2085.2666 14802.112 -14802.112
170 1674.8255 -2079.507 -2079.507 15674.35 -15674.35
180 1760.9622 -2083.599 -2083.599 15769.066 -15769.066
190 1899.9806 -2091.1229 -2091.1229 16231.019 -16231.019
200 1814.7529 -2083.9976 -2083.9976 17122.298 -17122.298
Loop time of 0.236051 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
200 1814.7529 -2083.9976 -2083.9976 17122.298 -17122.298
217 1814.7529 -2213.2613 -2213.2613 9069.1206 -9069.1206
Loop time of 0.038727 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
200 1814.7529 -2083.245 -2083.245 15201.593 -15201.593
210 1801.6419 -2081.0472 -2081.0472 15342.659 -15342.659
220 1881.8236 -2085.0669 -2085.0669 14755.087 -14755.087
230 1866.0873 -2082.8539 -2082.8539 13894.752 -13894.752
240 1792.3297 -2076.96 -2076.96 13354.538 -13354.538
250 1787.3004 -2075.652 -2075.652 13316.541 -13316.541
260 1830.871 -2077.5427 -2077.5427 12617.353 -12617.353
270 1791.7089 -2074.006 -2074.006 13195.786 -13195.786
280 1849.0237 -2076.8667 -2076.8667 13418.75 -13418.75
290 1929.6949 -2081.3067 -2081.3067 14728.325 -14728.325
300 1879.9418 -2077.2916 -2077.2916 16541.913 -16541.913
Loop time of 0.235504 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
300 1879.9418 -2077.2916 -2077.2916 16541.913 -16541.913
317 1879.9418 -2213.2283 -2213.2283 9516.969 -9516.969
Loop time of 0.046042 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
300 1879.9418 -2077.2916 -2077.2916 16541.913 -16541.913
310 1838.8029 -2078.0409 -2078.0409 14753.009 -14753.009
320 1789.8725 -2076.7713 -2076.7713 15560.98 -15560.98
330 1950.1614 -2086.0999 -2086.0999 13361.512 -13361.512
340 1759.3354 -2082.9137 -2082.9137 12750.26 -12750.26
350 1857.8525 -2086.2264 -2086.2264 13541.869 -13541.869
360 1873.6249 -2090.6161 -2090.6161 12790.402 -12790.402
370 1704.2028 -2083.8532 -2083.8532 12022.063 -12022.063
380 1824.0288 -2084.9296 -2084.9296 13078.149 -13078.149
390 1823.8695 -2086.0185 -2086.0185 12394.039 -12394.039
400 1826.7938 -2087.3212 -2087.3212 11456.443 -11456.443
Loop time of 0.229793 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
300 1826.7938 -2087.3212 -2087.3212 11456.443 -11456.443
310 1790.3054 -2084.4713 -2084.4713 11190.448 -11190.448
320 1732.854 -2080.2375 -2080.2375 11020.269 -11020.269
330 1679.9775 -2076.2292 -2076.2292 10476.6 -10476.6
340 1706.236 -2077.3108 -2077.3108 10973.286 -10973.286
350 1798.7321 -2082.6213 -2082.6213 12099.734 -12099.734
360 1827.8354 -2083.7164 -2083.7164 12269.553 -12269.553
370 1803.5781 -2081.3205 -2081.3205 11882.622 -11882.622
380 1831.5584 -2082.4022 -2082.4022 11868.591 -11868.591
390 1865.1115 -2083.8776 -2083.8776 12451.163 -12451.163
400 1885.8707 -2084.5972 -2084.5972 12777.133 -12777.133
Loop time of 0.235168 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
400 1885.8707 -2084.5972 -2084.5972 12777.133 -12777.133
421 1885.8707 -2213.3072 -2213.3072 9565.3643 -9565.3643
Loop time of 0.0609999 on 1 procs for 21 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
400 1885.8707 -2084.5972 -2084.5972 12777.133 -12777.133
410 1840.8997 -2081.0851 -2081.0851 13049.359 -13049.359
420 1860.5306 -2081.9195 -2081.9195 12866.668 -12866.668
430 1842.0725 -2080.3072 -2080.3072 11967.296 -11967.296
440 1778.5284 -2075.7716 -2075.7716 11672.911 -11672.911
450 1792.767 -2076.3662 -2076.3662 11362.562 -11362.562
460 1812.368 -2077.2861 -2077.2861 11982.449 -11982.449
470 1805.4534 -2076.4744 -2076.4744 11355.668 -11355.668
480 1771.7109 -2073.8789 -2073.8789 11574.724 -11574.724
490 1895.5684 -2081.6811 -2081.6811 10875.512 -10875.512
500 1863.4356 -2079.2626 -2079.2626 12022.062 -12022.062
Loop time of 0.235502 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
500 1863.4356 -2079.2626 -2079.2626 12022.062 -12022.062
519 1863.4356 -2213.2964 -2213.2964 9413.3063 -9413.3063
Loop time of 0.0535631 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
500 1863.4356 -2079.2626 -2079.2626 12022.062 -12022.062
510 1811.0452 -2075.5953 -2075.5953 12654.915 -12654.915
520 1939.3016 -2083.9091 -2083.9091 12699.136 -12699.136
530 1865.6263 -2079.0274 -2079.0274 13205.704 -13205.704
540 1840.8195 -2077.4842 -2077.4842 13607.888 -13607.888
550 1910.185 -2082.2276 -2082.2276 13164.337 -13164.337
560 1897.5018 -2081.7046 -2081.7046 12541.871 -12541.871
570 1805.2364 -2076.0408 -2076.0408 12518.288 -12518.288
580 1820.8895 -2077.5197 -2077.5197 12510.55 -12510.55
590 1880.7209 -2081.9748 -2081.9748 11279.988 -11279.988
600 1774.2632 -2075.5235 -2075.5235 10905.347 -10905.347
Loop time of 0.232401 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
600 1774.2632 -2075.5235 -2075.5235 10905.347 -10905.347
621 1774.2632 -2213.3211 -2213.3211 8802.4378 -8802.4378
Loop time of 0.061439 on 1 procs for 21 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
600 1774.2632 -2075.5235 -2075.5235 10905.347 -10905.347
610 1776.4519 -2076.2072 -2076.2072 11432.057 -11432.057
620 1866.4889 -2082.7151 -2082.7151 11939.587 -11939.587
630 1757.9348 -2076.135 -2076.135 12794.432 -12794.432
640 1821.0434 -2080.8738 -2080.8738 12398.818 -12398.818
650 1878.4228 -2085.2725 -2085.2725 13017.551 -13017.551
660 1874.4782 -2085.7432 -2085.7432 13297.304 -13297.304
670 1796.8744 -2081.4171 -2081.4171 12112.746 -12112.746
680 1789.2824 -2081.7003 -2081.7003 11627.391 -11627.391
690 1769.7646 -2081.1645 -2081.1645 12468.2 -12468.2
700 1781.4831 -2082.6368 -2082.6368 12878.838 -12878.838
Loop time of 0.234258 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
700 1781.4831 -2082.6368 -2082.6368 12878.838 -12878.838
720 1781.4831 -2213.249 -2213.249 8849.8358 -8849.8358
Loop time of 0.0461211 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
700 1781.4831 -2088.3939 -2088.3939 12218.534 -12218.534
710 1724.4898 -2085.2684 -2085.2684 11903.569 -11903.569
720 1764.7152 -2088.4829 -2088.4829 11526.3 -11526.3
730 1724.9813 -2086.3524 -2086.3524 12129.067 -12129.067
740 1711.2186 -2085.8354 -2085.8354 12875.329 -12875.329
750 1774.7765 -2090.326 -2090.326 12385.579 -12385.579
760 1787.964 -2091.4692 -2091.4692 11889.535 -11889.535
770 1711.6992 -2086.6713 -2086.6713 12283.555 -12283.555
780 1717.7443 -2087.2139 -2087.2139 11537.044 -11537.044
790 1683.3367 -2084.9743 -2084.9743 10800.126 -10800.126
800 1631.6415 -2081.4408 -2081.4408 10616.296 -10616.296
Loop time of 0.235564 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
800 1631.6415 -2081.4408 -2081.4408 10616.296 -10616.296
819 1631.6415 -2213.3087 -2213.3087 7818.8075 -7818.8075
Loop time of 0.0506389 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
800 1631.6415 -2081.4408 -2081.4408 10616.296 -10616.296
810 1790.007 -2081.8313 -2081.8313 13202.119 -13202.119
820 1849.219 -2084.8387 -2084.8387 12576.218 -12576.218
830 1792.8687 -2084.1604 -2084.1604 11392.768 -11392.768
840 1731.9467 -2079.4445 -2079.4445 12892.679 -12892.679
850 1785.6213 -2078.2286 -2078.2286 13776.917 -13776.917
860 1831.1149 -2080.0094 -2080.0094 12904.24 -12904.24
870 1819.41 -2081.0253 -2081.0253 12547.946 -12547.946
880 1758.8325 -2078.0286 -2078.0286 12618.106 -12618.106
890 1763.5444 -2075.2871 -2075.2871 13398.793 -13398.793
900 1808.5838 -2075.4917 -2075.4917 13281.327 -13281.327
Loop time of 0.235009 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
800 1808.5838 -2075.4917 -2075.4917 13281.327 -13281.327
810 1851.8312 -2077.9782 -2077.9782 12015.32 -12015.32
820 1808.4808 -2074.7871 -2074.7871 11857.883 -11857.883
830 1828.2295 -2075.7871 -2075.7871 11715.86 -11715.86
840 1836.1989 -2076.03 -2076.03 12095.951 -12095.951
850 1806.7992 -2073.8356 -2073.8356 12485.462 -12485.462
860 1889.8731 -2079.0926 -2079.0926 12485.696 -12485.696
870 1879.6457 -2078.2828 -2078.2828 13039.623 -13039.623
880 1832.0939 -2075.1105 -2075.1105 12938.4 -12938.4
890 1875.4331 -2078.0004 -2078.0004 12216.702 -12216.702
900 1914.4276 -2080.7098 -2080.7098 12144.748 -12144.748
Loop time of 0.231472 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
900 1914.4276 -2080.7098 -2080.7098 12144.748 -12144.748
919 1914.4276 -2213.3188 -2213.3188 9764.087 -9764.087
Loop time of 0.049932 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
900 1914.4276 -2081.8053 -2081.8053 13963.686 -13963.686
910 1810.633 -2075.2099 -2075.2099 14043.827 -14043.827
920 1839.0572 -2077.3907 -2077.3907 13195.428 -13195.428
930 1875.3856 -2080.1678 -2080.1678 12550.917 -12550.917
940 1774.6978 -2073.9954 -2073.9954 12878.164 -12878.164
950 1739.4586 -2072.1025 -2072.1025 12381.741 -12381.741
960 1860.7393 -2080.5553 -2080.5553 11340.855 -11340.855
970 1675.5209 -2068.7733 -2068.7733 12264.795 -12264.795
980 1794.0159 -2076.9546 -2076.9546 12079.272 -12079.272
990 1965.1199 -2088.653 -2088.653 12866.959 -12866.959
1000 1860.4796 -2082.3648 -2082.3648 14940.447 -14940.447
Loop time of 0.234604 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1000 1860.4796 -2082.3648 -2082.3648 14940.447 -14940.447
1016 1860.4796 -2213.2478 -2213.2478 9385.9786 -9385.9786
Loop time of 0.0431788 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
1000 1860.4796 -2082.3648 -2082.3648 14940.447 -14940.447
1010 1725.5676 -2081.2141 -2081.2141 12659.195 -12659.195
1020 1776.6517 -2080.2782 -2080.2782 14283.292 -14283.292
1030 1892.8575 -2087.068 -2087.068 14207.132 -14207.132
1040 1779.8487 -2086.4423 -2086.4423 13177.279 -13177.279
1050 1827.1799 -2088.9648 -2088.9648 12860.512 -12860.512
1060 1788.3529 -2088.9653 -2088.9653 12121.719 -12121.719
1070 1710.9667 -2083.8206 -2083.8206 12445.746 -12445.746
1080 1828.553 -2086.433 -2086.433 12715.209 -12715.209
1090 1823.9802 -2088.7607 -2088.7607 12059.344 -12059.344
1100 1792.7229 -2089.0486 -2089.0486 11500.622 -11500.622
Loop time of 0.232108 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
1000 1792.7229 -2089.0486 -2089.0486 11500.622 -11500.622
1010 1699.0134 -2083.5757 -2083.5757 11300.601 -11300.601
1020 1628.0232 -2079.447 -2079.447 11165.976 -11165.976
1030 1649.3552 -2081.1852 -2081.1852 11327.923 -11327.923
1040 1780.5559 -2090.032 -2090.032 11432.453 -11432.453
1050 1757.6796 -2088.6549 -2088.6549 11052.281 -11052.281
1060 1707.3484 -2085.4178 -2085.4178 11557.124 -11557.124
1070 1740.6914 -2087.5927 -2087.5927 12294.274 -12294.274
1080 1770.6598 -2089.4669 -2089.4669 12907.34 -12907.34
1090 1742.39 -2087.4355 -2087.4355 13144.749 -13144.749
1100 1806.4889 -2091.4432 -2091.4432 12589.891 -12589.891
Loop time of 0.235962 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1100 1806.4889 -2091.4432 -2091.4432 12589.891 -12589.891
1116 1806.4889 -2213.2741 -2213.2741 9022.1362 -9022.1362
Loop time of 0.042937 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
1100 1806.4889 -2091.4432 -2091.4432 12589.891 -12589.891
1110 1759.3742 -2088.0631 -2088.0631 12373.16 -12373.16
1120 1741.0508 -2086.5288 -2086.5288 11902.565 -11902.565
1130 1752.2435 -2086.8177 -2086.8177 11844.496 -11844.496
1140 1786.7182 -2088.5202 -2088.5202 11401.503 -11401.503
1150 1760.1379 -2086.0667 -2086.0667 11634.293 -11634.293
1160 1737.621 -2083.7432 -2083.7432 12261.472 -12261.472
1170 1706.1721 -2080.6152 -2080.6152 11900.384 -11900.384
1180 1692.9524 -2078.4392 -2078.4392 11857.894 -11857.894
1190 1845.4734 -2086.9009 -2086.9009 12368.868 -12368.868
1200 1931.9798 -2090.8563 -2090.8563 13231.297 -13231.297
Loop time of 0.23467 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1200 1931.9798 -2090.8563 -2090.8563 13231.297 -13231.297
1217 1931.9798 -2213.2743 -2213.2743 9876.9115 -9876.9115
Loop time of 0.0452831 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
1200 1931.9798 -2090.8563 -2090.8563 13231.297 -13231.297
1210 1844.6662 -2083.5459 -2083.5459 13676.012 -13676.012
1220 1823.5246 -2080.8506 -2080.8506 13754.811 -13754.811
1230 1855.1817 -2081.8069 -2081.8069 13072.56 -13072.56
1240 1817.3161 -2078.3873 -2078.3873 13440.344 -13440.344
1250 1846.7917 -2079.601 -2079.601 13176.331 -13176.331
1260 1879.5517 -2081.1956 -2081.1956 12521.935 -12521.935
1270 1856.8093 -2079.3203 -2079.3203 12606.391 -12606.391
1280 1802.8957 -2075.5089 -2075.5089 13433.639 -13433.639
1290 1858.5815 -2079.0007 -2079.0007 11938.06 -11938.06
1300 1855.8203 -2078.7061 -2078.7061 11790.601 -11790.601
Loop time of 0.232873 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1300 1855.8203 -2078.7061 -2078.7061 11790.601 -11790.601
1320 1855.8203 -2213.31 -2213.31 9361.0005 -9361.0005
Loop time of 0.0529099 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
1300 1855.8203 -2078.7061 -2078.7061 11790.601 -11790.601
1310 1874.9965 -2079.9692 -2079.9692 11644.669 -11644.669
1320 1769.8025 -2073.0867 -2073.0867 11913.24 -11913.24
1330 1767.7322 -2072.9816 -2072.9816 11519.778 -11519.778
1340 1877.3892 -2080.2309 -2080.2309 11401.149 -11401.149
1350 1832.5468 -2077.3496 -2077.3496 11388.096 -11388.096
1360 1824.2863 -2076.9333 -2076.9333 13175.108 -13175.108
1370 1878.976 -2080.7152 -2080.7152 13742.012 -13742.012
1380 1853.0704 -2079.2587 -2079.2587 13419.479 -13419.479
1390 1879.4579 -2081.3358 -2081.3358 13342.696 -13342.696
1400 1900.1245 -2083.1407 -2083.1407 13418.759 -13418.759
Loop time of 0.231297 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1400 1900.1245 -2083.1407 -2083.1407 13418.759 -13418.759
1418 1900.1245 -2213.3012 -2213.3012 9665.7068 -9665.7068
Loop time of 0.045877 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
1400 1900.1245 -2083.1407 -2083.1407 13418.759 -13418.759
1410 1901.6666 -2083.8299 -2083.8299 13518.235 -13518.235
1420 1818.6697 -2079.0462 -2079.0462 13733.805 -13733.805
1430 1760.3629 -2075.8907 -2075.8907 13140.244 -13140.244
1440 1797.4632 -2078.982 -2078.982 11102.802 -11102.802
1450 1787.354 -2078.9476 -2078.9476 11338.448 -11338.448
1460 1762.8326 -2077.925 -2077.925 11770.958 -11770.958
1470 1798.49 -2080.8371 -2080.8371 11559.353 -11559.353
1480 1811.1557 -2082.2118 -2082.2118 13113.303 -13113.303
1490 1874.659 -2086.985 -2086.985 13079.855 -13079.855
1500 1882.075 -2088.1491 -2088.1491 13822.082 -13822.082
Loop time of 0.235105 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1500 1882.075 -2088.1491 -2088.1491 13822.082 -13822.082
1519 1882.075 -2213.3023 -2213.3023 9541.1899 -9541.1899
Loop time of 0.0446088 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
1500 1882.075 -2088.1491 -2088.1491 13822.082 -13822.082
1510 1847.5745 -2086.6473 -2086.6473 13865.395 -13865.395
1520 1776.4045 -2082.7466 -2082.7466 12604.819 -12604.819
1530 1744.8455 -2081.3864 -2081.3864 11823.185 -11823.185
1540 1769.32 -2083.6389 -2083.6389 10753.254 -10753.254
1550 1767.1256 -2084.0617 -2084.0617 10187.637 -10187.637
1560 1736.4738 -2082.5362 -2082.5362 11049.891 -11049.891
1570 1700.4926 -2080.5399 -2080.5399 12042.247 -12042.247
1580 1696.0678 -2080.4908 -2080.4908 11552.055 -11552.055
1590 1720.0071 -2082.1654 -2082.1654 11110.307 -11110.307
1600 1810.361 -2088.1464 -2088.1464 11402.751 -11402.751
Loop time of 0.23611 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1600 1810.361 -2088.1464 -2088.1464 11402.751 -11402.751
1617 1810.361 -2213.2909 -2213.2909 9047.1326 -9047.1326
Loop time of 0.0470579 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
1600 1810.361 -2088.1464 -2088.1464 11402.751 -11402.751
1610 1738.2296 -2084.0656 -2084.0656 11367.025 -11367.025
1620 1732.2548 -2079.551 -2079.551 11352.482 -11352.482
1630 1823.6067 -2081.0447 -2081.0447 11759.019 -11759.019
1640 1747.0418 -2077.4773 -2077.4773 11967.929 -11967.929
1650 1811.7099 -2078.1627 -2078.1627 11353.138 -11353.138
1660 1706.9977 -2071.9188 -2071.9188 10638.169 -10638.169
1670 1829.7223 -2073.7338 -2073.7338 11869.478 -11869.478
1680 1811.4357 -2074.3495 -2074.3495 12307.737 -12307.737
1690 1714.1408 -2068.5122 -2068.5122 13422.716 -13422.716
1700 1889.8094 -2074.2435 -2074.2435 13671.805 -13671.805
Loop time of 0.233786 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
1600 1889.8094 -2074.2435 -2074.2435 13671.805 -13671.805
1610 1960.8575 -2078.866 -2078.866 12934.864 -12934.864
1620 1923.6166 -2076.54 -2076.54 14112.707 -14112.707
1630 1944.7555 -2078.2457 -2078.2457 13865.325 -13865.325
1640 1902.2989 -2075.9002 -2075.9002 13297.512 -13297.512
1650 1849.5907 -2072.9273 -2072.9273 13933.385 -13933.385
1660 1926.326 -2078.5135 -2078.5135 13981.854 -13981.854
1670 1920.9614 -2078.7358 -2078.7358 13767.146 -13767.146
1680 1850.6527 -2074.6766 -2074.6766 13812.372 -13812.372
1690 1863.9535 -2076.0517 -2076.0517 12782.004 -12782.004
1700 1893.9231 -2078.4898 -2078.4898 12720.592 -12720.592
Loop time of 0.236353 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1700 1893.9231 -2078.4898 -2078.4898 12720.592 -12720.592
1716 1893.9231 -2213.2837 -2213.2837 9620.0072 -9620.0072
Loop time of 0.040257 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
1700 1893.9231 -2078.4898 -2078.4898 12720.592 -12720.592
1710 1875.7299 -2077.7377 -2077.7377 13345.116 -13345.116
1720 1898.0515 -2079.6613 -2079.6613 14132.452 -14132.452
1730 1882.8777 -2079.146 -2079.146 13699.059 -13699.059
1740 1816.9287 -2075.2717 -2075.2717 13073.965 -13073.965
1750 1862.4091 -2078.7296 -2078.7296 12789.163 -12789.163
1760 1893.0397 -2081.2522 -2081.2522 13312.699 -13312.699
1770 1834.7444 -2077.9575 -2077.9575 14033.233 -14033.233
1780 1864.6391 -2080.5104 -2080.5104 13228.094 -13228.094
1790 1854.6185 -2080.4852 -2080.4852 12156.34 -12156.34
1800 1783.2906 -2076.4283 -2076.4283 12334.453 -12334.453
Loop time of 0.236237 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1800 1783.2906 -2076.4283 -2076.4283 12334.453 -12334.453
1817 1783.2906 -2213.2924 -2213.2924 8858.239 -8858.239
Loop time of 0.044467 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
1800 1783.2906 -2076.1141 -2076.1141 12468.46 -12468.46
1810 1845.4581 -2080.8627 -2080.8627 12506.58 -12506.58
1820 1801.3296 -2078.6098 -2078.6098 13055.572 -13055.572
1830 1777.9523 -2077.7188 -2077.7188 12729.867 -12729.867
1840 1758.541 -2077.0154 -2077.0154 12518.443 -12518.443
1850 1828.6136 -2082.1861 -2082.1861 11837.329 -11837.329
1860 1826.6839 -2082.6205 -2082.6205 12848.747 -12848.747
1870 1848.9771 -2084.6985 -2084.6985 14273.245 -14273.245
1880 1859.0854 -2086.037 -2086.037 13956.23 -13956.23
1890 1826.3509 -2084.6002 -2084.6002 13737.356 -13737.356
1900 1856.0966 -2087.3351 -2087.3351 13759.117 -13759.117
Loop time of 0.233077 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1900 1856.0966 -2087.3351 -2087.3351 13759.117 -13759.117
1921 1856.0966 -2213.3256 -2213.3256 9364.6843 -9364.6843
Loop time of 0.058537 on 1 procs for 21 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
1900 1856.0966 -2087.3351 -2087.3351 13759.117 -13759.117
1910 1732.1651 -2081.2025 -2081.2025 13648.771 -13648.771
1920 1791.3554 -2081.3056 -2081.3056 13652.014 -13652.014
1930 1824.4855 -2083.5698 -2083.5698 13761.469 -13761.469
1940 1789.0389 -2083.4838 -2083.4838 12938.14 -12938.14
1950 1754.5722 -2081.062 -2081.062 13678.133 -13678.133
1960 1790.0373 -2080.9357 -2080.9357 13972.404 -13972.404
1970 1815.9084 -2082.4892 -2082.4892 13423.516 -13423.516
1980 1741.0456 -2079.056 -2079.056 13024.446 -13024.446
1990 1845.2042 -2082.4853 -2082.4853 12369.149 -12369.149
2000 1726.2212 -2078.0219 -2078.0219 12670.669 -12670.669
Loop time of 0.235034 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
1900 1726.2212 -2078.0219 -2078.0219 12670.669 -12670.669
1910 1859.235 -2087.1634 -2087.1634 12382.624 -12382.624
1920 1859.3456 -2087.6091 -2087.6091 12482.545 -12482.545
1930 1748.0548 -2080.7392 -2080.7392 13217.457 -13217.457
1940 1876.5822 -2089.6972 -2089.6972 12827.369 -12827.369
1950 1858.9549 -2089.1237 -2089.1237 12267.563 -12267.563
1960 1661.6597 -2076.6976 -2076.6976 13069.247 -13069.247
1970 1739.6756 -2082.3166 -2082.3166 13000.655 -13000.655
1980 1831.8527 -2088.8393 -2088.8393 11823.386 -11823.386
1990 1661.818 -2078.0492 -2078.0492 12159.308 -12159.308
2000 1700.7919 -2080.912 -2080.912 11889.457 -11889.457
Loop time of 0.237266 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
2000 1700.7919 -2080.912 -2080.912 11889.457 -11889.457
2019 1700.7919 -2213.3012 -2213.3012 8294.8879 -8294.8879
Loop time of 0.0530901 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
2000 1700.7919 -2080.912 -2080.912 11889.457 -11889.457
2010 1861.3608 -2091.7401 -2091.7401 11627.567 -11627.567
2020 1723.5921 -2082.9109 -2082.9109 11679.426 -11679.426
2030 1715.155 -2082.5582 -2082.5582 12295.003 -12295.003
2040 1850.4844 -2091.6449 -2091.6449 12563.959 -12563.959
2050 1761.29 -2085.9529 -2085.9529 13011.92 -13011.92
2060 1706.9101 -2082.541 -2082.541 13421.673 -13421.673
2070 1819.5707 -2090.0959 -2090.0959 12744.935 -12744.935
2080 1798.901 -2088.8739 -2088.8739 12477.746 -12477.746
2090 1722.8968 -2084.0198 -2084.0198 12266.395 -12266.395
2100 1780.5329 -2087.9446 -2087.9446 12351.983 -12351.983
Loop time of 0.233801 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
2100 1780.5329 -2087.9446 -2087.9446 12351.983 -12351.983
2118 1780.5329 -2213.3048 -2213.3048 8843.7542 -8843.7542
Loop time of 0.0496428 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59582 Mbytes
Step Temp PotEng pe Press press
2100 1780.5329 -2081.5748 -2081.5748 11485.708 -11485.708
Loop time of 7.43975 on 1 procs for 18 steps with 511 atoms
PRD stats:
Dephase time (%) = 1.39139 (18.7021)
Dynamics time (%) = 4.69327 (63.0838)
Quench time (%) = 0.975309 (13.1094)
Other time (%) = 0.0743728 (0.999668)
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: 13354 ave 13354 max 13354 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13354
Ave neighs/atom = 26.1331
Neighbor list builds = 98
Dangerous builds = 0
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