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LAMMPS (18 Feb 2013)
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
#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 5.4310000000000000497 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 0.199255 on 1 procs for 100 steps with 511 atoms
Pair time (%) = 0.19512 (97.9246)
Neigh time (%) = 0.00134087 (0.67294)
Comm time (%) = 0.000883102 (0.443202)
Outpt time (%) = 7.98702e-05 (0.0400844)
Other time (%) = 0.00183153 (0.91919)
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 2.8349999999999999645
#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 1.0000000000000000818e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 100 vel all uniform
WARNING: Resetting reneighboring criteria during PRD (prd.cpp:201)
Memory usage per processor = 3.74842 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 0.054491 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
110 1453.2509 -2126.4979 -2126.4979 16449.583 -16449.583
120 1640.3958 -2113.5727 -2113.5727 18469.616 -18469.616
130 1765.8167 -2109.1554 -2109.1554 19438.152 -19438.152
140 1727.5983 -2102.4557 -2102.4557 18703.763 -18703.763
150 1873.8652 -2105.5049 -2105.5049 18700.015 -18700.015
160 1740.1521 -2099.9445 -2099.9445 17850.695 -17850.695
170 1854.5372 -2101.9702 -2101.9702 17723.367 -17723.367
180 1788.5252 -2099.7644 -2099.7644 17796.757 -17796.757
190 1782.0313 -2097.2111 -2097.2111 17085.932 -17085.932
200 1761.1774 -2093.3215 -2093.3215 16509.756 -16509.756
Loop time of 0.218751 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
100 1761.1774 -2093.3215 -2093.3215 16509.756 -16509.756
110 1739.6511 -2090.6077 -2090.6077 15948.63 -15948.63
120 1712.9864 -2087.5346 -2087.5346 16028.758 -16028.758
130 1632.023 -2080.8455 -2080.8455 16292.761 -16292.761
140 1733.3057 -2086.0742 -2086.0742 15090.31 -15090.31
150 1739.3938 -2084.9124 -2084.9124 15081.918 -15081.918
160 1656.2093 -2077.9071 -2077.9071 16611.003 -16611.003
170 1734.9792 -2081.5311 -2081.5311 16511.598 -16511.598
180 1867.0258 -2088.5786 -2088.5786 16517.663 -16517.663
190 1859.2979 -2086.5014 -2086.5014 15835.134 -15835.134
200 1868.7353 -2085.7395 -2085.7395 15039.302 -15039.302
Loop time of 0.226467 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
200 1868.7353 -2085.7395 -2085.7395 15039.302 -15039.302
216 1868.7353 -2213.2677 -2213.2677 9444.9178 -9444.9178
Loop time of 0.0422311 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
200 1868.7353 -2083.245 -2083.245 15572.348 -15572.348
210 1881.8867 -2082.857 -2082.857 15333.566 -15333.566
220 1935.757 -2085.3056 -2085.3056 15507.872 -15507.872
230 1912.3683 -2082.841 -2082.841 14338.661 -14338.661
240 1753.2588 -2071.6079 -2071.6079 13605.421 -13605.421
250 1728.2117 -2069.2341 -2069.2341 12820.588 -12820.588
260 1835.1212 -2075.4787 -2075.4787 11970.037 -11970.037
270 1760.8425 -2069.7609 -2069.7609 13431.399 -13431.399
280 1819.1145 -2072.7978 -2072.7978 13843.416 -13843.416
290 1931.6502 -2079.3975 -2079.3975 14257.316 -14257.316
300 1991.315 -2082.6543 -2082.6543 15669.782 -15669.782
Loop time of 0.231256 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
300 1991.315 -2082.6543 -2082.6543 15669.782 -15669.782
318 1991.315 -2213.2946 -2213.2946 10290.671 -10290.671
Loop time of 0.048367 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
300 1991.315 -2082.6543 -2082.6543 15669.782 -15669.782
310 1912.141 -2083.3513 -2083.3513 14100.457 -14100.457
320 1767.1362 -2080.7508 -2080.7508 13738.15 -13738.15
330 1893.2627 -2086.4709 -2086.4709 13308.437 -13308.437
340 1779.3615 -2084.7222 -2084.7222 11290.367 -11290.367
350 1840.5794 -2087.0052 -2087.0052 12245.306 -12245.306
360 1712.927 -2080.8869 -2080.8869 11630.287 -11630.287
370 1795.1829 -2080.1542 -2080.1542 11903.52 -11903.52
380 1828.9719 -2081.6588 -2081.6588 12611.779 -12611.779
390 1860.397 -2085.2626 -2085.2626 11645.979 -11645.979
400 1720.6814 -2079.6644 -2079.6644 10689.828 -10689.828
Loop time of 0.231485 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
300 1720.6814 -2079.6644 -2079.6644 10689.828 -10689.828
310 1717.6388 -2079.0268 -2079.0268 10581.957 -10581.957
320 1789.9235 -2083.2531 -2083.2531 11258.441 -11258.441
330 1764.9794 -2081.0181 -2081.0181 11462.171 -11462.171
340 1726.7798 -2077.8759 -2077.8759 11685.977 -11685.977
350 1794.5158 -2081.6454 -2081.6454 11583.204 -11583.204
360 1808.19 -2081.8003 -2081.8003 12387.732 -12387.732
370 1858.3457 -2084.3825 -2084.3825 13197.68 -13197.68
380 1906.8872 -2086.92 -2086.92 13054.839 -13054.839
390 1848.16 -2082.5114 -2082.5114 13515.286 -13515.286
400 1820.8925 -2080.2663 -2080.2663 13488.79 -13488.79
Loop time of 0.231938 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
400 1820.8925 -2080.2663 -2080.2663 13488.79 -13488.79
417 1820.8925 -2213.2897 -2213.2897 9117.3067 -9117.3067
Loop time of 0.0437009 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
400 1820.8925 -2080.2663 -2080.2663 13488.79 -13488.79
410 1847.8771 -2081.6391 -2081.6391 12838.569 -12838.569
420 1782.8346 -2076.9831 -2076.9831 12294.226 -12294.226
430 1758.055 -2074.9742 -2074.9742 11409.107 -11409.107
440 1849.7159 -2080.6063 -2080.6063 11615.729 -11615.729
450 1869.1231 -2081.506 -2081.506 12455.826 -12455.826
460 1790.313 -2075.9994 -2075.9994 13049.633 -13049.633
470 1815.1995 -2077.3516 -2077.3516 13045.061 -13045.061
480 1880.6611 -2081.396 -2081.396 11970.764 -11970.764
490 1815.7853 -2076.9102 -2076.9102 12251.974 -12251.974
500 1864.8064 -2080.0034 -2080.0034 11181.614 -11181.614
Loop time of 0.233857 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
500 1864.8064 -2080.0034 -2080.0034 11181.614 -11181.614
517 1864.8064 -2213.2124 -2213.2124 9411.2128 -9411.2128
Loop time of 0.0432351 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
500 1864.8064 -2080.0034 -2080.0034 11181.614 -11181.614
510 1834.5308 -2077.9186 -2077.9186 12623.531 -12623.531
520 1821.9414 -2077.0496 -2077.0496 13905.708 -13905.708
530 1926.5524 -2083.9748 -2083.9748 14022.223 -14022.223
540 1900.0475 -2082.3932 -2082.3932 13519.516 -13519.516
550 1844.7474 -2079.0522 -2079.0522 13017.172 -13017.172
560 1851.9925 -2079.9135 -2079.9135 12830.136 -12830.136
570 1817.9413 -2078.1133 -2078.1133 12446.332 -12446.332
580 1765.4615 -2075.1011 -2075.1011 11172.734 -11172.734
590 1841.9645 -2080.5964 -2080.5964 11252.344 -11252.344
600 1832.5281 -2080.4681 -2080.4681 13212.158 -13212.158
Loop time of 0.233282 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
600 1832.5281 -2080.4681 -2080.4681 13212.158 -13212.158
619 1832.5281 -2213.2705 -2213.2705 9195.2704 -9195.2704
Loop time of 0.0451121 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
600 1832.5281 -2080.4681 -2080.4681 13212.158 -13212.158
610 1787.5429 -2078.0256 -2078.0256 13240.463 -13240.463
620 1823.7995 -2080.9486 -2080.9486 12375.051 -12375.051
630 1853.2062 -2083.4589 -2083.4589 12983.625 -12983.625
640 1834.2035 -2082.851 -2082.851 13067.13 -13067.13
650 1789.0195 -2080.5378 -2080.5378 12947.796 -12947.796
660 1805.2876 -2082.2756 -2082.2756 12528.317 -12528.317
670 1839.5253 -2085.2087 -2085.2087 12508.998 -12508.998
680 1819.135 -2084.6004 -2084.6004 12615.631 -12615.631
690 1742.0477 -2080.2199 -2080.2199 12867.541 -12867.541
700 1771.846 -2082.8491 -2082.8491 11627.605 -11627.605
Loop time of 0.232503 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
700 1771.846 -2082.8491 -2082.8491 11627.605 -11627.605
716 1771.846 -2213.2414 -2213.2414 8780.9495 -8780.9495
Loop time of 0.036931 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
700 1771.846 -2088.3939 -2088.3939 12152.346 -12152.346
710 1762.7562 -2088.4048 -2088.4048 11588.828 -11588.828
720 1677.307 -2083.3065 -2083.3065 10323.038 -10323.038
730 1638.8947 -2081.1322 -2081.1322 10662.708 -10662.708
740 1733.4188 -2087.5736 -2087.5736 11190.078 -11190.078
750 1745.235 -2088.4473 -2088.4473 12275.541 -12275.541
760 1799.948 -2092.108 -2092.108 13287.26 -13287.26
770 1805.9054 -2092.5319 -2092.5319 14221.436 -14221.436
780 1802.4038 -2092.3583 -2092.3583 13453.411 -13453.411
790 1728.5017 -2087.5173 -2087.5173 12749.412 -12749.412
800 1695.7727 -2085.3213 -2085.3213 12245.9 -12245.9
Loop time of 0.230922 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
800 1695.7727 -2085.3213 -2085.3213 12245.9 -12245.9
817 1695.7727 -2213.2643 -2213.2643 8256.0666 -8256.0666
Loop time of 0.0461409 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
800 1695.7727 -2085.3213 -2085.3213 12245.9 -12245.9
810 1723.8878 -2077.4775 -2077.4775 14056.576 -14056.576
820 1819.4569 -2078.5591 -2078.5591 14126.224 -14126.224
830 1857.684 -2082.1666 -2082.1666 13988.119 -13988.119
840 1817.2451 -2083.1231 -2083.1231 13507.31 -13507.31
850 1801.7367 -2083.0485 -2083.0485 13398.987 -13398.987
860 1800.2129 -2082.8677 -2082.8677 13538.068 -13538.068
870 1829.4598 -2084.6232 -2084.6232 13353.506 -13353.506
880 1713.8058 -2078.7287 -2078.7287 12668.351 -12668.351
890 1801.1051 -2078.5303 -2078.5303 12620.955 -12620.955
900 1878.837 -2083.4562 -2083.4562 12162.469 -12162.469
Loop time of 0.232426 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
800 1878.837 -2083.4562 -2083.4562 12162.469 -12162.469
810 1875.9494 -2083.067 -2083.067 12404.086 -12404.086
820 1765.2324 -2075.6435 -2075.6435 12708.749 -12708.749
830 1805.1712 -2078.1447 -2078.1447 12187.198 -12187.198
840 1899.9714 -2084.2726 -2084.2726 12555.644 -12555.644
850 1823.6926 -2079.2062 -2079.2062 12933.086 -12933.086
860 1809.2646 -2078.2623 -2078.2623 11742.131 -11742.131
870 1909.7967 -2084.9627 -2084.9627 11229.754 -11229.754
880 1764.4244 -2075.5143 -2075.5143 11457.095 -11457.095
890 1771.6808 -2076.1399 -2076.1399 11453.854 -11453.854
900 1865.5698 -2082.4582 -2082.4582 11659.558 -11659.558
Loop time of 0.234094 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
900 1865.5698 -2082.4582 -2082.4582 11659.558 -11659.558
919 1865.5698 -2213.3124 -2213.3124 9426.4803 -9426.4803
Loop time of 0.049902 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
900 1865.5698 -2081.8053 -2081.8053 13628.128 -13628.128
910 1841.8133 -2080.4515 -2080.4515 13654.3 -13654.3
920 1749.7144 -2074.6188 -2074.6188 12839.204 -12839.204
930 1821.6017 -2079.6013 -2079.6013 12167.782 -12167.782
940 1780.9248 -2077.1578 -2077.1578 12235.554 -12235.554
950 1762.8345 -2076.2012 -2076.2012 11833.919 -11833.919
960 1806.203 -2079.2727 -2079.2727 12022.387 -12022.387
970 1804.2459 -2079.3716 -2079.3716 12365.406 -12365.406
980 1761.8387 -2076.7964 -2076.7964 12458.703 -12458.703
990 1836.2958 -2081.9304 -2081.9304 12598.164 -12598.164
1000 1865.0257 -2084.1008 -2084.1008 13918.459 -13918.459
Loop time of 0.232142 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1000 1865.0257 -2084.1008 -2084.1008 13918.459 -13918.459
1017 1865.0257 -2213.2668 -2213.2668 9416.317 -9416.317
Loop time of 0.044035 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1000 1865.0257 -2084.1008 -2084.1008 13918.459 -13918.459
1010 1761.782 -2083.3408 -2083.3408 12613.089 -12613.089
1020 1770.1696 -2081.6751 -2081.6751 12434.518 -12434.518
1030 1768.5769 -2079.8994 -2079.8994 12854.085 -12854.085
1040 1792.1357 -2079.6761 -2079.6761 12773.174 -12773.174
1050 1806.4749 -2080.3993 -2080.3993 13958.637 -13958.637
1060 1845.1324 -2083.7096 -2083.7096 13427.182 -13427.182
1070 1876.1853 -2089.1565 -2089.1565 12775.944 -12775.944
1080 1765.8044 -2087.3727 -2087.3727 12387.705 -12387.705
1090 1838.2298 -2090.426 -2090.426 12939.571 -12939.571
1100 1704.553 -2084.6714 -2084.6714 12988.172 -12988.172
Loop time of 0.233263 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1000 1704.553 -2084.6714 -2084.6714 12988.172 -12988.172
1010 1772.8609 -2089.6666 -2089.6666 12540.188 -12540.188
1020 1770.1379 -2089.9786 -2089.9786 12184.488 -12184.488
1030 1656.6786 -2082.9255 -2082.9255 12022.316 -12022.316
1040 1702.4827 -2086.2684 -2086.2684 10641.654 -10641.654
1050 1674.8977 -2084.6421 -2084.6421 11257.979 -11257.979
1060 1676.1205 -2084.7766 -2084.7766 12111.764 -12111.764
1070 1778.8497 -2091.4724 -2091.4724 12971.534 -12971.534
1080 1779.3081 -2091.3613 -2091.3613 12566.776 -12566.776
1090 1668.192 -2083.8243 -2083.8243 12813.326 -12813.326
1100 1754.5887 -2089.1711 -2089.1711 13090.818 -13090.818
Loop time of 0.230267 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1100 1754.5887 -2089.1711 -2089.1711 13090.818 -13090.818
1116 1754.5887 -2213.2659 -2213.2659 8660.0106 -8660.0106
Loop time of 0.041208 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1100 1754.5887 -2089.1711 -2089.1711 13090.818 -13090.818
1110 1848.3952 -2094.8662 -2094.8662 12871.151 -12871.151
1120 1738.0586 -2087.0603 -2087.0603 13998.616 -13998.616
1130 1728.3695 -2085.8036 -2085.8036 14319.362 -14319.362
1140 1841.826 -2092.4967 -2092.4967 13691.837 -13691.837
1150 1797.9782 -2088.7251 -2088.7251 13942.683 -13942.683
1160 1783.6033 -2086.8622 -2086.8622 13738.416 -13738.416
1170 1807.3027 -2087.4147 -2087.4147 13420.976 -13420.976
1180 1815.9792 -2086.9303 -2086.9303 12722.057 -12722.057
1190 1739.4179 -2080.8105 -2080.8105 12854.023 -12854.023
1200 1761.8697 -2081.1857 -2081.1857 12092.665 -12092.665
Loop time of 0.227404 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1200 1761.8697 -2081.1857 -2081.1857 12092.665 -12092.665
1218 1761.8697 -2213.3017 -2213.3017 8713.6317 -8713.6317
Loop time of 0.0471811 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1200 1761.8697 -2081.1857 -2081.1857 12092.665 -12092.665
1210 1760.7244 -2079.9528 -2079.9528 12012.593 -12012.593
1220 1752.9287 -2078.2871 -2078.2871 11916.806 -11916.806
1230 1838.3629 -2082.7918 -2082.7918 12841.149 -12841.149
1240 1870.3467 -2083.881 -2083.881 13974.686 -13974.686
1250 1781.4455 -2077.1866 -2077.1866 13743.967 -13743.967
1260 1829.5891 -2079.6638 -2079.6638 12847.61 -12847.61
1270 1859.3421 -2081.0235 -2081.0235 12227.579 -12227.579
1280 1778.2976 -2075.2099 -2075.2099 12092.041 -12092.041
1290 1802.5006 -2076.4007 -2076.4007 12166.805 -12166.805
1300 1858.5552 -2079.7352 -2079.7352 12469.68 -12469.68
Loop time of 0.22974 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1300 1858.5552 -2079.7352 -2079.7352 12469.68 -12469.68
1319 1858.5552 -2213.2905 -2213.2905 9377.5263 -9377.5263
Loop time of 0.0523369 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1300 1858.5552 -2079.7352 -2079.7352 12469.68 -12469.68
1310 1883.892 -2081.1414 -2081.1414 13154.969 -13154.969
1320 1918.1413 -2083.2747 -2083.2747 14133.403 -14133.403
1330 1939.2365 -2084.7147 -2084.7147 14302.027 -14302.027
1340 1866.4525 -2080.1222 -2080.1222 14374.257 -14374.257
1350 1810.4562 -2076.7079 -2076.7079 12997.156 -12997.156
1360 1814.6292 -2077.2746 -2077.2746 11910.098 -11910.098
1370 1755.1167 -2073.6137 -2073.6137 11855.888 -11855.888
1380 1782.5531 -2075.6399 -2075.6399 12156.35 -12156.35
1390 1816.7724 -2078.0849 -2078.0849 12765.305 -12765.305
1400 1837.2515 -2079.6383 -2079.6383 13124.564 -13124.564
Loop time of 0.22733 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1400 1837.2515 -2079.6383 -2079.6383 13124.564 -13124.564
1418 1837.2515 -2213.2909 -2213.2909 9231.4256 -9231.4256
Loop time of 0.045197 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1400 1837.2515 -2083.1407 -2083.1407 12986.943 -12986.943
1410 1822.713 -2082.4248 -2082.4248 14004.789 -14004.789
1420 1832.5229 -2083.3398 -2083.3398 15470.52 -15470.52
1430 1914.5807 -2089.0996 -2089.0996 15354.125 -15354.125
1440 1857.9286 -2085.8454 -2085.8454 13988.104 -13988.104
1450 1754.4226 -2079.5406 -2079.5406 13819.892 -13819.892
1460 1818.444 -2084.2673 -2084.2673 12996.924 -12996.924
1470 1825.4699 -2085.2741 -2085.2741 12289.466 -12289.466
1480 1723.4843 -2079.0743 -2079.0743 12726.17 -12726.17
1490 1818.4232 -2085.8377 -2085.8377 12243.424 -12243.424
1500 1808.3404 -2085.6948 -2085.6948 11928.53 -11928.53
Loop time of 0.229424 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1500 1808.3404 -2085.6948 -2085.6948 11928.53 -11928.53
1519 1808.3404 -2213.302 -2213.302 9037.7704 -9037.7704
Loop time of 0.05199 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1500 1808.3404 -2088.1491 -2088.1491 13315.668 -13315.668
1510 1935.1323 -2097.1896 -2097.1896 13464.858 -13464.858
1520 1678.3356 -2081.0029 -2081.0029 13813.289 -13813.289
1530 1740.6495 -2085.7701 -2085.7701 12852.328 -12852.328
1540 1858.7458 -2094.2425 -2094.2425 11105.92 -11105.92
1550 1599.0288 -2077.7804 -2077.7804 10438.389 -10438.389
1560 1555.965 -2075.3756 -2075.3756 11066.476 -11066.476
1570 1782.1645 -2090.5618 -2090.5618 11513.89 -11513.89
1580 1639.6945 -2081.3242 -2081.3242 13028.031 -13028.031
1590 1706.6709 -2085.7625 -2085.7625 13989.78 -13989.78
1600 2022.0741 -2106.5216 -2106.5216 14373.472 -14373.472
Loop time of 0.228021 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1600 2022.0741 -2106.5216 -2106.5216 14373.472 -14373.472
1617 2022.0741 -2213.2036 -2213.2036 10476.808 -10476.808
Loop time of 0.0426509 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1600 2022.0741 -2106.5216 -2106.5216 14373.472 -14373.472
1610 1709.9018 -2082.1738 -2082.1738 11779.399 -11779.399
1620 1843.2806 -2085.0227 -2085.0227 12079.368 -12079.368
1630 1781.7944 -2083.8272 -2083.8272 11339.308 -11339.308
1640 1858.9199 -2087.7445 -2087.7445 11680.172 -11680.172
1650 1676.4808 -2079.6354 -2079.6354 10807.862 -10807.862
1660 1784.4381 -2078.5909 -2078.5909 10825.528 -10825.528
1670 1797.7974 -2078.4044 -2078.4044 11402.613 -11402.613
1680 1832.5315 -2080.5079 -2080.5079 12031.263 -12031.263
1690 1859.9425 -2084.4511 -2084.4511 12027.239 -12027.239
1700 1746.6608 -2080.9402 -2080.9402 11194.592 -11194.592
Loop time of 0.227506 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1600 1746.6608 -2080.9402 -2080.9402 11194.592 -11194.592
1610 1719.0554 -2079.054 -2079.054 11178.847 -11178.847
1620 1785.874 -2083.3136 -2083.3136 11151.584 -11151.584
1630 1709.212 -2078.0262 -2078.0262 11909.487 -11909.487
1640 1724.909 -2078.7337 -2078.7337 12338.207 -12338.207
1650 1851.0445 -2086.6016 -2086.6016 13182.101 -13182.101
1660 1877.9938 -2087.9289 -2087.9289 13545.96 -13545.96
1670 1859.7098 -2086.3587 -2086.3587 13586.735 -13586.735
1680 1856.0077 -2085.8266 -2085.8266 13326.439 -13326.439
1690 1852.5537 -2085.3781 -2085.3781 12829.132 -12829.132
1700 1781.9012 -2080.5479 -2080.5479 11799.182 -11799.182
Loop time of 0.23015 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1700 1781.9012 -2080.5479 -2080.5479 11799.182 -11799.182
1719 1781.9012 -2213.2828 -2213.2828 8850.0906 -8850.0906
Loop time of 0.0428729 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1700 1781.9012 -2080.5479 -2080.5479 11799.182 -11799.182
1710 1744.9008 -2077.9268 -2077.9268 11732.091 -11732.091
1720 1752.0816 -2078.1361 -2078.1361 11741.531 -11741.531
1730 1828.2888 -2082.842 -2082.842 11720.773 -11720.773
1740 1786.3351 -2079.7361 -2079.7361 12450.459 -12450.459
1750 1778.8339 -2078.8936 -2078.8936 13103.956 -13103.956
1760 1869.5607 -2084.4952 -2084.4952 13328.105 -13328.105
1770 1901.6696 -2086.2777 -2086.2777 13723.6 -13723.6
1780 1863.4556 -2083.5556 -2083.5556 14468.139 -14468.139
1790 1783.3884 -2078.1381 -2078.1381 14221.764 -14221.764
1800 1808.5452 -2079.6622 -2079.6622 12177.545 -12177.545
Loop time of 0.228004 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1800 1808.5452 -2079.6622 -2079.6622 12177.545 -12177.545
1819 1808.5452 -2213.309 -2213.309 9036.9782 -9036.9782
Loop time of 0.0528128 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1800 1808.5452 -2076.1141 -2076.1141 12641.91 -12641.91
1810 1782.0254 -2074.2029 -2074.2029 11987.656 -11987.656
1820 1834.1279 -2077.4569 -2077.4569 11478.352 -11478.352
1830 1791.6785 -2074.4904 -2074.4904 11268.276 -11268.276
1840 1710.0109 -2068.909 -2068.909 10673.193 -10673.193
1850 1793.8245 -2074.1497 -2074.1497 11497.954 -11497.954
1860 1876.3222 -2079.2504 -2079.2504 12338.777 -12338.777
1870 1854.3831 -2077.5204 -2077.5204 13414.981 -13414.981
1880 1873.4141 -2078.5705 -2078.5705 13586.534 -13586.534
1890 1905.1875 -2080.5343 -2080.5343 13730.745 -13730.745
1900 1928.0686 -2082.0735 -2082.0735 13195.816 -13195.816
Loop time of 0.229921 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1900 1928.0686 -2082.0735 -2082.0735 13195.816 -13195.816
1920 1928.0686 -2213.2849 -2213.2849 9852.9888 -9852.9888
Loop time of 0.0549979 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1900 1928.0686 -2082.0735 -2082.0735 13195.816 -13195.816
1910 1792.83 -2084.9923 -2084.9923 14194.264 -14194.264
1920 1848.1085 -2088.3062 -2088.3062 14021.427 -14021.427
1930 1801.6152 -2088.6097 -2088.6097 12402.211 -12402.211
1940 1728.0714 -2084.0635 -2084.0635 12172.687 -12172.687
1950 1873.5978 -2089.1424 -2089.1424 12450.15 -12450.15
1960 1750.3387 -2086.13 -2086.13 11887.665 -11887.665
1970 1810.8301 -2087.1529 -2087.1529 12874.661 -12874.661
1980 1698.2365 -2080.73 -2080.73 12126.298 -12126.298
1990 1825.6087 -2082.7204 -2082.7204 12862.535 -12862.535
2000 1743.674 -2079.3142 -2079.3142 12724.32 -12724.32
Loop time of 0.226812 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1900 1743.674 -2079.3142 -2079.3142 12724.32 -12724.32
1910 1792.7661 -2082.8528 -2082.8528 12367.878 -12367.878
1920 1800.2311 -2083.6545 -2083.6545 11883.087 -11883.087
1930 1804.2647 -2084.2645 -2084.2645 12020.625 -12020.625
1940 1854.7421 -2088.0162 -2088.0162 12265.553 -12265.553
1950 1748.1756 -2081.4807 -2081.4807 12398.959 -12398.959
1960 1715.3022 -2079.7847 -2079.7847 11986.482 -11986.482
1970 1809.2371 -2086.4247 -2086.4247 11679.461 -11679.461
1980 1800.4344 -2086.3399 -2086.3399 12025.457 -12025.457
1990 1697.0311 -2080.0216 -2080.0216 12687.338 -12687.338
2000 1742.3339 -2083.4435 -2083.4435 11879.588 -11879.588
Loop time of 0.226868 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
2000 1742.3339 -2083.4435 -2083.4435 11879.588 -11879.588
2019 1742.3339 -2213.2888 -2213.2888 8577.2768 -8577.2768
Loop time of 0.0516479 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
2000 1742.3339 -2083.4435 -2083.4435 11879.588 -11879.588
2010 1819.1825 -2088.9481 -2088.9481 10969.804 -10969.804
2020 1688.1794 -2080.7333 -2080.7333 12075.819 -12075.819
2030 1742.9277 -2084.7042 -2084.7042 12353.472 -12353.472
2040 1852.3585 -2092.2678 -2092.2678 12215.689 -12215.689
2050 1752.6535 -2086.0967 -2086.0967 12274.557 -12274.557
2060 1678.177 -2081.5424 -2081.5424 12559.192 -12559.192
2070 1796.9922 -2089.6689 -2089.6689 12144.946 -12144.946
2080 1801.5169 -2090.2547 -2090.2547 12446.852 -12446.852
2090 1759.1092 -2087.7653 -2087.7653 12345.933 -12345.933
2100 1761.5053 -2088.2279 -2088.2279 12750.987 -12750.987
Loop time of 0.230455 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
2100 1761.5053 -2088.2279 -2088.2279 12750.987 -12750.987
2117 1761.5053 -2213.3069 -2213.3069 8711.9275 -8711.9275
Loop time of 0.0469959 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
2100 1761.5053 -2081.5748 -2081.5748 11355.026 -11355.026
Loop time of 7.17835 on 1 procs for 17 steps with 511 atoms
PRD stats:
Dephase time (%) = 1.37024 (19.0885)
Dynamics time (%) = 4.60404 (64.1379)
Quench time (%) = 0.929547 (12.9493)
Other time (%) = 0.0735519 (1.02463)
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 = 96
Dangerous builds = 0

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LAMMPS (18 Feb 2013)
Processor partition = 1
# Parallel replica dynamics model for a single vacancy in bulk Si
# events occur when a neighboring atom diffuses to the vacant site
# run this on multiple partitions as
# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd
#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 5.4310000000000000497 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 0.194795 on 1 procs for 100 steps with 511 atoms
Pair time (%) = 0.190662 (97.8783)
Neigh time (%) = 0.00133681 (0.686267)
Comm time (%) = 0.000878572 (0.451024)
Outpt time (%) = 7.72476e-05 (0.0396559)
Other time (%) = 0.00184035 (0.944765)
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 2.8349999999999999645
#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 1.0000000000000000818e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 100 vel all uniform
WARNING: Resetting reneighboring criteria during PRD (prd.cpp:201)
Memory usage per processor = 3.74842 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 0.0537591 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
110 1407.6264 -2123.5255 -2123.5255 16796.664 -16796.664
120 1740.5244 -2117.1258 -2117.1258 18709.166 -18709.166
130 1713.1995 -2109.2989 -2109.2989 18919.818 -18919.818
140 1779.4809 -2106.0183 -2106.0183 18935.633 -18935.633
150 1774.6703 -2102.5814 -2102.5814 18566.259 -18566.259
160 1764.4555 -2098.5966 -2098.5966 18247.113 -18247.113
170 1807.273 -2097.5073 -2097.5073 19262.305 -19262.305
180 1802.9051 -2096.2207 -2096.2207 18967.398 -18967.398
190 1818.8653 -2096.042 -2096.042 18419.673 -18419.673
200 1807.602 -2095.1974 -2095.1974 18165.399 -18165.399
Loop time of 0.21852 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
100 1807.602 -2095.1974 -2095.1974 18165.399 -18165.399
110 1745.3032 -2089.8161 -2089.8161 17154.684 -17154.684
120 1759.657 -2089.5011 -2089.5011 15296.251 -15296.251
130 1716.433 -2085.3645 -2085.3645 14320.132 -14320.132
140 1665.0731 -2080.6773 -2080.6773 13663.224 -13663.224
150 1673.2986 -2079.8264 -2079.8264 13049.78 -13049.78
160 1748.3061 -2083.2698 -2083.2698 13797.007 -13797.007
170 1765.6267 -2082.8476 -2082.8476 15017.251 -15017.251
180 1819.2949 -2084.8604 -2084.8604 15341.074 -15341.074
190 1856.6017 -2085.841 -2085.841 15232.338 -15232.338
200 1837.7362 -2083.245 -2083.245 15359.444 -15359.444
Loop time of 0.228085 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
200 1837.7362 -2083.245 -2083.245 15359.444 -15359.444
222 1837.7362 -2213.2958 -2213.2958 9231.1053 -9231.1053
Loop time of 0.0511508 on 1 procs for 22 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
200 1837.7362 -2083.245 -2083.245 15359.444 -15359.444
210 1840.6293 -2082.2033 -2082.2033 14844.948 -14844.948
220 1876.4513 -2083.4211 -2083.4211 14044.573 -14044.573
230 1830.1329 -2079.331 -2079.331 13271.066 -13271.066
240 1796.9539 -2076.207 -2076.207 13181.701 -13181.701
250 1815.7837 -2076.5264 -2076.5264 13920.64 -13920.64
260 1864.2627 -2078.8288 -2078.8288 14446.65 -14446.65
270 1823.3876 -2075.3079 -2075.3079 14537.612 -14537.612
280 1819.1185 -2074.2612 -2074.2612 14161.795 -14161.795
290 1917.7731 -2080.0422 -2080.0422 14106.458 -14106.458
300 1873.3899 -2076.5024 -2076.5024 15178.622 -15178.622
Loop time of 0.22907 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
300 1873.3899 -2076.5024 -2076.5024 15178.622 -15178.622
320 1873.3899 -2213.3069 -2213.3069 9479.7746 -9479.7746
Loop time of 0.0571311 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
300 1873.3899 -2076.5024 -2076.5024 15178.622 -15178.622
310 1774.8865 -2074.3353 -2074.3353 15109.591 -15109.591
320 1909.8713 -2081.0651 -2081.0651 14297.983 -14297.983
330 1831.1736 -2082.648 -2082.648 13911.946 -13911.946
340 1782.9014 -2081.0633 -2081.0633 12948.277 -12948.277
350 1824.5061 -2082.2008 -2082.2008 12862.649 -12862.649
360 1872.7321 -2086.5367 -2086.5367 12420.995 -12420.995
370 1688.5932 -2078.7564 -2078.7564 11683.93 -11683.93
380 1864.9804 -2082.5641 -2082.5641 11669.845 -11669.845
390 1781.3406 -2080.8891 -2080.8891 11392.404 -11392.404
400 1754.9942 -2077.4471 -2077.4471 11538.936 -11538.936
Loop time of 0.228898 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
300 1754.9942 -2077.4471 -2077.4471 11538.936 -11538.936
310 1849.1709 -2083.1493 -2083.1493 11171.322 -11171.322
320 1830.1419 -2081.4047 -2081.4047 11369.031 -11369.031
330 1763.0288 -2076.5299 -2076.5299 12094.669 -12094.669
340 1878.1833 -2083.6662 -2083.6662 13264.506 -13264.506
350 1917.2697 -2085.8435 -2085.8435 13291.842 -13291.842
360 1795.9824 -2077.5749 -2077.5749 13016.539 -13016.539
370 1837.3619 -2080.0809 -2080.0809 11654.708 -11654.708
380 1885.8321 -2083.0993 -2083.0993 10923.765 -10923.765
390 1745.3951 -2073.7224 -2073.7224 11432.075 -11432.075
400 1739.6563 -2073.1992 -2073.1992 10901.087 -10901.087
Loop time of 0.228805 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
400 1739.6563 -2073.1992 -2073.1992 10901.087 -10901.087
420 1739.6563 -2213.2706 -2213.2706 8556.9364 -8556.9364
Loop time of 0.057143 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
400 1739.6563 -2073.1992 -2073.1992 10901.087 -10901.087
410 1865.528 -2081.2965 -2081.2965 11369.72 -11369.72
420 1817.039 -2077.9231 -2077.9231 12284.358 -12284.358
430 1841.0037 -2079.3779 -2079.3779 12199.662 -12199.662
440 1933.3949 -2085.4168 -2085.4168 12571.997 -12571.997
450 1824.2691 -2078.3022 -2078.3022 12475.107 -12475.107
460 1742.7526 -2073.0352 -2073.0352 13123.36 -13123.36
470 1904.6385 -2083.8117 -2083.8117 12367.287 -12367.287
480 1900.8084 -2083.7693 -2083.7693 11586.764 -11586.764
490 1765.8738 -2075.1817 -2075.1817 11148.626 -11148.626
500 1818.1562 -2078.9363 -2078.9363 11026.721 -11026.721
Loop time of 0.228196 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
500 1818.1562 -2078.9363 -2078.9363 11026.721 -11026.721
520 1818.1562 -2213.3028 -2213.3028 9100.7638 -9100.7638
Loop time of 0.0550539 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
500 1818.1562 -2078.9363 -2078.9363 11026.721 -11026.721
510 1855.4317 -2081.7363 -2081.7363 10646.37 -10646.37
520 1767.2976 -2076.3 -2076.3 11298.884 -11298.884
530 1800.7868 -2078.8762 -2078.8762 10799.285 -10799.285
540 1817.9627 -2080.3797 -2080.3797 10703.952 -10703.952
550 1790.4703 -2078.9532 -2078.9532 11128.572 -11128.572
560 1808.189 -2080.5096 -2080.5096 10652.116 -10652.116
570 1830.4747 -2082.3843 -2082.3843 10627.271 -10627.271
580 1816.8801 -2081.9375 -2081.9375 10664.365 -10664.365
590 1746.6186 -2077.7546 -2077.7546 11742.416 -11742.416
600 1761.9264 -2079.1576 -2079.1576 12420.9 -12420.9
Loop time of 0.229456 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
600 1761.9264 -2079.1576 -2079.1576 12420.9 -12420.9
620 1761.9264 -2213.3164 -2213.3164 8715.1081 -8715.1081
Loop time of 0.050993 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
600 1761.9264 -2079.1576 -2079.1576 12420.9 -12420.9
610 1830.7639 -2084.073 -2084.073 11771.278 -11771.278
620 1769.7037 -2080.4252 -2080.4252 11979.886 -11979.886
630 1822.9172 -2084.3132 -2084.3132 11300.932 -11300.932
640 1824.3493 -2084.8166 -2084.8166 10829.863 -10829.863
650 1733.4412 -2079.2284 -2079.2284 11599.031 -11599.031
660 1789.5315 -2083.281 -2083.281 12317.055 -12317.055
670 1854.9044 -2087.957 -2087.957 12396.242 -12396.242
680 1770.0585 -2082.762 -2082.762 12312.359 -12312.359
690 1791.3498 -2084.5474 -2084.5474 11710.405 -11710.405
700 1879.1336 -2090.7525 -2090.7525 10706.781 -10706.781
Loop time of 0.228524 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
700 1879.1336 -2090.7525 -2090.7525 10706.781 -10706.781
718 1879.1336 -2213.3003 -2213.3003 9517.1887 -9517.1887
Loop time of 0.046026 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
700 1879.1336 -2088.3939 -2088.3939 12889.204 -12889.204
710 1814.1237 -2084.5974 -2084.5974 12285.032 -12285.032
720 1755.5486 -2081.2365 -2081.2365 12206.775 -12206.775
730 1775.9721 -2083.0461 -2083.0461 12733.094 -12733.094
740 1774.9985 -2083.4078 -2083.4078 12653.923 -12653.923
750 1775.7013 -2083.8599 -2083.8599 12379.764 -12379.764
760 1776.7454 -2084.2994 -2084.2994 12627.379 -12627.379
770 1819.9834 -2087.5129 -2087.5129 11631.061 -11631.061
780 1809.3834 -2087.2039 -2087.2039 11047.665 -11047.665
790 1714.0167 -2081.2937 -2081.2937 11340.179 -11340.179
800 1712.7589 -2081.4883 -2081.4883 11330.776 -11330.776
Loop time of 0.228822 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
800 1712.7589 -2081.4883 -2081.4883 11330.776 -11330.776
818 1712.7589 -2213.2955 -2213.2955 8376.1803 -8376.1803
Loop time of 0.0475512 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
800 1712.7589 -2081.4883 -2081.4883 11330.776 -11330.776
810 1792.7684 -2082.4358 -2082.4358 13429.873 -13429.873
820 1739.1918 -2078.6129 -2078.6129 13178.104 -13178.104
830 1864.638 -2083.0747 -2083.0747 12836.897 -12836.897
840 1765.781 -2081.0309 -2081.0309 13384.756 -13384.756
850 1752.7636 -2078.0967 -2078.0967 14021.396 -14021.396
860 1855.6782 -2081.935 -2081.935 13079.266 -13079.266
870 1819.6679 -2083.4249 -2083.4249 12377.61 -12377.61
880 1847.0607 -2086.7402 -2086.7402 13476.796 -13476.796
890 1788.2771 -2086.2175 -2086.2175 12947.672 -12947.672
900 1765.1941 -2084.1493 -2084.1493 12560.819 -12560.819
Loop time of 0.226878 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
800 1765.1941 -2084.1493 -2084.1493 12560.819 -12560.819
810 1817.715 -2087.8364 -2087.8364 11341.557 -11341.557
820 1719.0788 -2081.5392 -2081.5392 10897.597 -10897.597
830 1676.1893 -2078.8268 -2078.8268 11397.802 -11397.802
840 1780.9587 -2085.7277 -2085.7277 10862.292 -10862.292
850 1819.7436 -2088.2381 -2088.2381 11156.469 -11156.469
860 1718.1718 -2081.4821 -2081.4821 12556.104 -12556.104
870 1759.3307 -2084.0658 -2084.0658 13115.925 -13115.925
880 1878.3559 -2091.7336 -2091.7336 12178.258 -12178.258
890 1807.6117 -2086.9376 -2086.9376 11895.674 -11895.674
900 1746.8208 -2082.8174 -2082.8174 11298.18 -11298.18
Loop time of 0.228365 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
900 1746.8208 -2082.8174 -2082.8174 11298.18 -11298.18
920 1746.8208 -2213.2983 -2213.2983 8611.3134 -8611.3134
Loop time of 0.0548692 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
900 1746.8208 -2081.8053 -2081.8053 12812.552 -12812.552
910 1792.6751 -2084.6689 -2084.6689 12725.248 -12725.248
920 1789.7336 -2084.2674 -2084.2674 11813.766 -11813.766
930 1783.4345 -2083.6379 -2083.6379 11831.318 -11831.318
940 1713.795 -2078.7772 -2078.7772 11723.525 -11723.525
950 1711.3789 -2078.256 -2078.256 11640.181 -11640.181
960 1711.9374 -2077.7861 -2077.7861 12079.854 -12079.854
970 1759.9375 -2080.3175 -2080.3175 12605.261 -12605.261
980 1794.9009 -2081.8774 -2081.8774 13293.854 -13293.854
990 1839.5283 -2084.0415 -2084.0415 14232.329 -14232.329
1000 1891.8985 -2086.7244 -2086.7244 13901.493 -13901.493
Loop time of 0.230243 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1000 1891.8985 -2086.7244 -2086.7244 13901.493 -13901.493
1018 1891.8985 -2213.3115 -2213.3115 9611.9555 -9611.9555
Loop time of 0.0496509 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1000 1891.8985 -2086.7244 -2086.7244 13901.493 -13901.493
1010 1807.931 -2085.4113 -2085.4113 13673.347 -13673.347
1020 1848.8179 -2087.9387 -2087.9387 12159.14 -12159.14
1030 1783.9124 -2086.2028 -2086.2028 12085.317 -12085.317
1040 1802.125 -2085.6618 -2085.6618 13060.527 -13060.527
1050 1866.9247 -2089.4183 -2089.4183 12550.017 -12550.017
1060 1727.9726 -2084.048 -2084.048 12894.09 -12894.09
1070 1797.1898 -2083.1976 -2083.1976 13473.224 -13473.224
1080 1798.1026 -2082.3986 -2082.3986 13076.343 -13076.343
1090 1902.6166 -2088.501 -2088.501 13792.144 -13792.144
1100 1698.3979 -2081.1883 -2081.1883 12986.81 -12986.81
Loop time of 0.226919 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1000 1698.3979 -2081.1883 -2081.1883 12986.81 -12986.81
1010 1750.2024 -2083.9278 -2083.9278 12435.817 -12435.817
1020 1790.2529 -2085.7919 -2085.7919 12295.779 -12295.779
1030 1770.1234 -2083.6823 -2083.6823 12925.751 -12925.751
1040 1766.3321 -2082.6385 -2082.6385 13147.877 -13147.877
1050 1791.6431 -2083.5004 -2083.5004 13631.61 -13631.61
1060 1829.9027 -2085.2288 -2085.2288 14240.689 -14240.689
1070 1859.399 -2086.4419 -2086.4419 14082.458 -14082.458
1080 1885.6176 -2087.5558 -2087.5558 14640.987 -14640.987
1090 1886.2609 -2087.1345 -2087.1345 15532.317 -15532.317
1100 1790.9433 -2080.5091 -2080.5091 14768.821 -14768.821
Loop time of 0.227847 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1100 1790.9433 -2080.5091 -2080.5091 14768.821 -14768.821
1118 1790.9433 -2213.2987 -2213.2987 8913.1864 -8913.1864
Loop time of 0.0482619 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1100 1790.9433 -2080.5091 -2080.5091 14768.821 -14768.821
1110 1814.3939 -2081.769 -2081.769 13689.839 -13689.839
1120 1833.7192 -2082.7815 -2082.7815 13519.243 -13519.243
1130 1796.837 -2080.1348 -2080.1348 14072.965 -14072.965
1140 1818.7494 -2081.3921 -2081.3921 13916.101 -13916.101
1150 1818.9994 -2081.2488 -2081.2488 13140.548 -13140.548
1160 1761.0556 -2077.2848 -2077.2848 13308.506 -13308.506
1170 1805.8494 -2080.0847 -2080.0847 13471.127 -13471.127
1180 1865.5836 -2083.8741 -2083.8741 14278.524 -14278.524
1190 1890.5694 -2085.4621 -2085.4621 15255.857 -15255.857
1200 1871.5608 -2084.2639 -2084.2639 15821.347 -15821.347
Loop time of 0.23167 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1200 1871.5608 -2084.2639 -2084.2639 15821.347 -15821.347
1219 1871.5608 -2213.3158 -2213.3158 9468.276 -9468.276
Loop time of 0.0493429 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1200 1871.5608 -2084.2639 -2084.2639 15821.347 -15821.347
1210 1868.7203 -2084.2286 -2084.2286 14757.029 -14757.029
1220 1845.9795 -2082.9747 -2082.9747 13416.768 -13416.768
1230 1721.0072 -2074.9829 -2074.9829 12653.426 -12653.426
1240 1728.2984 -2075.6335 -2075.6335 11904.94 -11904.94
1250 1760.6468 -2077.838 -2077.838 12363.743 -12363.743
1260 1790.6407 -2079.8354 -2079.8354 13772.489 -13772.489
1270 1855.4774 -2084.1181 -2084.1181 14259.348 -14259.348
1280 1909.5179 -2087.7772 -2087.7772 14969.305 -14969.305
1290 1843.272 -2083.6147 -2083.6147 15655.108 -15655.108
1300 1850.0586 -2084.346 -2084.346 15667.554 -15667.554
Loop time of 0.231307 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1300 1850.0586 -2084.346 -2084.346 15667.554 -15667.554
1320 1850.0586 -2213.3195 -2213.3195 9322.6568 -9322.6568
Loop time of 0.052731 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1300 1850.0586 -2084.346 -2084.346 15667.554 -15667.554
1310 1901.2957 -2088.0828 -2088.0828 14348.338 -14348.338
1320 1845.8424 -2084.9061 -2084.9061 13222.237 -13222.237
1330 1703.2439 -2075.9846 -2075.9846 13160.468 -13160.468
1340 1759.3432 -2080.0715 -2080.0715 12678.444 -12678.444
1350 1848.0856 -2086.283 -2086.283 12513.213 -12513.213
1360 1766.9936 -2081.3221 -2081.3221 13413.575 -13413.575
1370 1759.0589 -2081.1569 -2081.1569 14027.4 -14027.4
1380 1854.7078 -2087.8131 -2087.8131 13488.284 -13488.284
1390 1861.4274 -2088.694 -2088.694 13755.794 -13755.794
1400 1786.8881 -2084.3111 -2084.3111 14765.79 -14765.79
Loop time of 0.230063 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1400 1786.8881 -2084.3111 -2084.3111 14765.79 -14765.79
1418 1786.8881 -2213.2846 -2213.2846 8886.069 -8886.069
Loop time of 0.0461609 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1400 1786.8881 -2083.1407 -2083.1407 12641.043 -12641.043
1410 1812.2443 -2085.4259 -2085.4259 13130.596 -13130.596
1420 1781.5601 -2084.1148 -2084.1148 13794.095 -13794.095
1430 1816.6843 -2087.3261 -2087.3261 14262.13 -14262.13
1440 1776.0284 -2085.8037 -2085.8037 13506.678 -13506.678
1450 1747.7998 -2085.4471 -2085.4471 13056.821 -13056.821
1460 1778.5134 -2089.39 -2089.39 13266.78 -13266.78
1470 1840.1712 -2095.8688 -2095.8688 13524.008 -13524.008
1480 1746.1558 -2092.2341 -2092.2341 12369.096 -12369.096
1490 1661.5852 -2088.7904 -2088.7904 11360.287 -11360.287
1500 1655.5694 -2089.9177 -2089.9177 10972.565 -10972.565
Loop time of 0.230808 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1500 1655.5694 -2089.9177 -2089.9177 10972.565 -10972.565
1519 1655.5694 -2213.2819 -2213.2819 7982.3333 -7982.3333
Loop time of 0.0530219 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1500 1655.5694 -2088.1491 -2088.1491 12266.426 -12266.426
1510 1858.3169 -2102.6683 -2102.6683 11486.74 -11486.74
1520 1589.6231 -2085.7524 -2085.7524 12341.834 -12341.834
1530 1569.3501 -2084.7933 -2084.7933 11907.599 -11907.599
1540 1796.1688 -2099.8918 -2099.8918 10462.273 -10462.273
1550 1603.8116 -2087.2233 -2087.2233 11406.623 -11406.623
1560 1542.9429 -2083.0325 -2083.0325 12076.743 -12076.743
1570 1817.7406 -2100.7606 -2100.7606 11813.995 -11813.995
1580 1646.4361 -2088.9642 -2088.9642 13492.322 -13492.322
1590 1632.6599 -2087.4811 -2087.4811 14603.481 -14603.481
1600 2009.4138 -2111.5732 -2111.5732 13852.416 -13852.416
Loop time of 0.229462 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1600 2009.4138 -2111.5732 -2111.5732 13852.416 -13852.416
1619 2009.4138 -2213.2965 -2213.2965 10413.156 -10413.156
Loop time of 0.0547919 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1600 2009.4138 -2111.5732 -2111.5732 13852.416 -13852.416
1610 1697.1733 -2080.6515 -2080.6515 12137.525 -12137.525
1620 1884.5359 -2085.4978 -2085.4978 12301.761 -12301.761
1630 1799.0114 -2084.7875 -2084.7875 13001.402 -13001.402
1640 1822.4374 -2085.6471 -2085.6471 12188.808 -12188.808
1650 1813.8575 -2085.9718 -2085.9718 11877.305 -11877.305
1660 1784.9861 -2084.4001 -2084.4001 12331.077 -12331.077
1670 1847.3065 -2086.9388 -2086.9388 13451.768 -13451.768
1680 1758.4974 -2083.6409 -2083.6409 12744.573 -12744.573
1690 1865.6773 -2087.3989 -2087.3989 13885.825 -13885.825
1700 1807.1864 -2087.345 -2087.345 12271.996 -12271.996
Loop time of 0.225691 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1600 1807.1864 -2087.345 -2087.345 12271.996 -12271.996
1610 1781.1589 -2085.0991 -2085.0991 11779.473 -11779.473
1620 1751.0492 -2082.5729 -2082.5729 12098.338 -12098.338
1630 1750.1596 -2081.9145 -2081.9145 11669.766 -11669.766
1640 1799.536 -2084.5103 -2084.5103 12073.924 -12073.924
1650 1788.3038 -2083.0848 -2083.0848 12401.815 -12401.815
1660 1706.9461 -2077.0226 -2077.0226 11867.225 -11867.225
1670 1769.7603 -2080.398 -2080.398 11782.054 -11782.054
1680 1855.9414 -2085.2452 -2085.2452 11953.771 -11953.771
1690 1794.599 -2080.4156 -2080.4156 12986.207 -12986.207
1700 1796.6882 -2079.8178 -2079.8178 13336.358 -13336.358
Loop time of 0.227775 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1700 1796.6882 -2079.8178 -2079.8178 13336.358 -13336.358
1717 1796.6882 -2213.286 -2213.286 8952.1586 -8952.1586
Loop time of 0.041846 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1700 1796.6882 -2079.8178 -2079.8178 13336.358 -13336.358
1710 1908.9407 -2086.4998 -2086.4998 13426.557 -13426.557
1720 1895.1818 -2084.9898 -2084.9898 14259.836 -14259.836
1730 1821.3737 -2079.6705 -2079.6705 14430.721 -14430.721
1740 1891.4293 -2083.9221 -2083.9221 12809.819 -12809.819
1750 1839.7569 -2080.2332 -2080.2332 12449.372 -12449.372
1760 1742.4817 -2073.6038 -2073.6038 12438.333 -12438.333
1770 1747.721 -2073.6808 -2073.6808 12684.968 -12684.968
1780 1840.5898 -2079.4792 -2079.4792 12821.365 -12821.365
1790 1835.8529 -2078.8524 -2078.8524 12445.058 -12445.058
1800 1839.1137 -2078.7997 -2078.7997 12888.228 -12888.228
Loop time of 0.229002 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1800 1839.1137 -2078.7997 -2078.7997 12888.228 -12888.228
1820 1839.1137 -2213.3043 -2213.3043 9252.8762 -9252.8762
Loop time of 0.05351 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1800 1839.1137 -2076.1141 -2076.1141 12851.856 -12851.856
1810 1847.1948 -2076.4193 -2076.4193 12095.243 -12095.243
1820 1852.6203 -2076.6095 -2076.6095 12588.549 -12588.549
1830 1834.9309 -2075.3368 -2075.3368 12532.297 -12532.297
1840 1781.6431 -2071.7471 -2071.7471 11609.17 -11609.17
1850 1762.9842 -2070.4212 -2070.4212 11879.69 -11879.69
1860 1835.9552 -2075.0851 -2075.0851 12540.983 -12540.983
1870 1921.2641 -2080.5952 -2080.5952 13447.361 -13447.361
1880 1908.7351 -2079.7868 -2079.7868 13484.028 -13484.028
1890 1893.6986 -2078.9917 -2078.9917 13954.252 -13954.252
1900 1883.1217 -2078.6692 -2078.6692 14081.928 -14081.928
Loop time of 0.23346 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1900 1883.1217 -2078.6692 -2078.6692 14081.928 -14081.928
1921 1883.1217 -2213.3197 -2213.3197 9553.4902 -9553.4902
Loop time of 0.058414 on 1 procs for 21 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1900 1883.1217 -2078.6692 -2078.6692 14081.928 -14081.928
1910 1784.5237 -2084.6905 -2084.6905 13389.919 -13389.919
1920 1731.1905 -2080.6963 -2080.6963 12970.939 -12970.939
1930 1850.3131 -2084.6718 -2084.6718 13719.542 -13719.542
1940 1831.2993 -2087.5516 -2087.5516 13434.958 -13434.958
1950 1743.2339 -2084.7246 -2084.7246 14362.929 -14362.929
1960 1853.8244 -2089.3655 -2089.3655 13929.842 -13929.842
1970 1699.1334 -2083.859 -2083.859 13684.756 -13684.756
1980 1812.1618 -2085.8552 -2085.8552 14478.969 -14478.969
1990 1802.7775 -2087.2555 -2087.2555 14695.415 -14695.415
2000 1839.2685 -2091.105 -2091.105 14707.233 -14707.233
Loop time of 0.231524 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1900 1839.2685 -2091.105 -2091.105 14707.233 -14707.233
1910 1758.6133 -2087.016 -2087.016 13616.046 -13616.046
1920 1700.711 -2084.2588 -2084.2588 12824.655 -12824.655
1930 1751.7857 -2088.5085 -2088.5085 12349.562 -12349.562
1940 1754.9537 -2089.478 -2089.478 12280.371 -12280.371
1950 1685.603 -2085.509 -2085.509 13197.034 -13197.034
1960 1713.2304 -2087.7626 -2087.7626 13267.547 -13267.547
1970 1760.9078 -2091.2137 -2091.2137 13458.047 -13458.047
1980 1752.4605 -2090.8824 -2090.8824 14025.525 -14025.525
1990 1783.2844 -2093.0833 -2093.0833 13878.972 -13878.972
2000 1795.4952 -2094.0299 -2094.0299 13749.599 -13749.599
Loop time of 0.230699 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
2000 1795.4952 -2094.0299 -2094.0299 13749.599 -13749.599
2017 1795.4952 -2213.2891 -2213.2891 8939.1137 -8939.1137
Loop time of 0.0422771 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
2000 1795.4952 -2094.0299 -2094.0299 13749.599 -13749.599
2010 1716.471 -2088.9279 -2088.9279 13720.493 -13720.493
2020 1648.4001 -2084.439 -2084.439 13359.443 -13359.443
2030 1677.6114 -2086.2033 -2086.2033 13113.177 -13113.177
2040 1698.0201 -2087.2241 -2087.2241 13276.862 -13276.862
2050 1732.5808 -2089.0495 -2089.0495 13460.966 -13460.966
2060 1779.8938 -2091.6181 -2091.6181 13393.474 -13393.474
2070 1764.0047 -2089.9669 -2089.9669 14040.691 -14040.691
2080 1777.9135 -2090.2448 -2090.2448 14162.157 -14162.157
2090 1772.5816 -2089.2159 -2089.2159 13499.045 -13499.045
2100 1714.5393 -2084.6691 -2084.6691 13396.984 -13396.984
Loop time of 0.232635 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
2100 1714.5393 -2084.6691 -2084.6691 13396.984 -13396.984
2118 1714.5393 -2213.2509 -2213.2509 8384.1471 -8384.1471
Loop time of 0.0486701 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
2100 1714.5393 -2081.5748 -2081.5748 11032.46 -11032.46
Loop time of 7.1784 on 1 procs for 18 steps with 511 atoms
PRD stats:
Dephase time (%) = 1.35843 (18.9238)
Dynamics time (%) = 4.59429 (64.0016)
Quench time (%) = 1.0186 (14.1897)
Other time (%) = 0.0765398 (1.06625)
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 = 95
Dangerous builds = 0

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LAMMPS (18 Feb 2013)
Running on 4 partitions of processors
Step CPU Clock Event Correlated Coincident Replica
100 0.000 0 0 0 0 0
200 0.505 400 1 0 4 1
700 2.194 2100 2 0 2 3
900 3.005 2600 3 0 1 3
1400 4.683 4300 4 0 1 2
1500 4.974 4400 5 1 1 2
1800 6.067 5300 6 0 2 3
2100 7.175 6200 7 0 1 3
Loop time of 7.17835 on 4 procs for 2000 steps with 511 atoms

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LAMMPS (18 Feb 2013)
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 5.4310000000000000497 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 0.200207 on 1 procs for 100 steps with 511 atoms
Pair time (%) = 0.196045 (97.9214)
Neigh time (%) = 0.00137591 (0.687246)
Comm time (%) = 0.000874281 (0.436689)
Outpt time (%) = 6.96182e-05 (0.0347731)
Other time (%) = 0.00184178 (0.91994)
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 2.8349999999999999645
#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 1.0000000000000000818e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 100 vel all uniform
WARNING: Resetting reneighboring criteria during PRD (prd.cpp:201)
Memory usage per processor = 3.74842 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 0.0556271 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 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 0.218774 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 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 0.228664 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 0.0372241 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 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 0.22818 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 0.044373 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 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 0.228451 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 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 0.22865 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 0.058778 on 1 procs for 21 steps with 511 atoms
Memory usage per processor = 3.59583 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 0.228616 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 0.051645 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 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 0.229592 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 0.0593848 on 1 procs for 21 steps with 511 atoms
Memory usage per processor = 3.59583 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 0.227894 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 0.0444601 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.59583 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 0.228734 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 0.048811 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 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 0.228458 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 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 0.230588 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 0.0494659 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 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 0.230387 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 0.04182 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.59583 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 0.225763 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 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 0.229148 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 0.042588 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.59583 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 0.227931 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 0.0442169 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 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 0.230682 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 0.0519319 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.59583 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 0.228864 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 0.0449259 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59583 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 0.230282 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 0.0428538 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 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 0.229181 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 0.0454371 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 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 0.226494 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 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 0.228946 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 0.0387161 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.59583 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 0.228757 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 0.0428009 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 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 0.228033 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 0.0563731 on 1 procs for 21 steps with 511 atoms
Memory usage per processor = 3.59583 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 0.228263 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 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 0.230409 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 0.0511601 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 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 0.228013 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 0.0483091 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
2100 1780.5329 -2081.5748 -2081.5748 11485.708 -11485.708
Loop time of 7.17718 on 1 procs for 18 steps with 511 atoms
PRD stats:
Dephase time (%) = 1.3562 (18.896)
Dynamics time (%) = 4.58155 (63.835)
Quench time (%) = 0.945275 (13.1706)
Other time (%) = 0.0760477 (1.05958)
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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LAMMPS (18 Feb 2013)
Processor partition = 3
# Parallel replica dynamics model for a single vacancy in bulk Si
# events occur when a neighboring atom diffuses to the vacant site
# run this on multiple partitions as
# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd
#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 5.4310000000000000497 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 0.199962 on 1 procs for 100 steps with 511 atoms
Pair time (%) = 0.195804 (97.9207)
Neigh time (%) = 0.00138426 (0.692261)
Comm time (%) = 0.000849485 (0.424824)
Outpt time (%) = 6.74725e-05 (0.0337427)
Other time (%) = 0.00185657 (0.92846)
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 2.8349999999999999645
#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 1.0000000000000000818e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 100 vel all uniform
WARNING: Resetting reneighboring criteria during PRD (prd.cpp:201)
Memory usage per processor = 3.74842 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 0.0556021 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
110 1495.0763 -2129.2427 -2129.2427 17292.034 -17292.034
120 1695.6936 -2119.9568 -2119.9568 19395.276 -19395.276
130 1720.2165 -2112.5918 -2112.5918 19379.647 -19379.647
140 1792.9012 -2110.2027 -2110.2027 20162.681 -20162.681
150 1826.4633 -2110.1906 -2110.1906 19821.473 -19821.473
160 1707.1346 -2102.4592 -2102.4592 19283.638 -19283.638
170 1889.7308 -2106.7875 -2106.7875 19121.04 -19121.04
180 1726.1399 -2100.5051 -2100.5051 17912.961 -17912.961
190 1725.2909 -2094.183 -2094.183 17836.706 -17836.706
200 1797.4072 -2092.6159 -2092.6159 17749.283 -17749.283
Loop time of 0.219582 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
100 1797.4072 -2092.6159 -2092.6159 17749.283 -17749.283
110 1749.1865 -2088.09 -2088.09 17886.987 -17886.987
120 1730.091 -2085.5138 -2085.5138 16298.238 -16298.238
130 1725.5695 -2083.8602 -2083.8602 14810.515 -14810.515
140 1742.8337 -2083.604 -2083.604 14304.4 -14304.4
150 1755.1691 -2082.9974 -2082.9974 14289.749 -14289.749
160 1730.1652 -2079.9294 -2079.9294 14796.483 -14796.483
170 1746.47 -2079.5667 -2079.5667 14891.286 -14891.286
180 1867.6791 -2086.0994 -2086.0994 15143.089 -15143.089
190 1826.3577 -2081.9693 -2081.9693 14842.324 -14842.324
200 1890.4086 -2084.9324 -2084.9324 15298.464 -15298.464
Loop time of 0.228683 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
200 1890.4086 -2084.9324 -2084.9324 15298.464 -15298.464
218 1890.4086 -2213.3051 -2213.3051 9595.2117 -9595.2117
Loop time of 0.0460262 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
200 1890.4086 -2083.245 -2083.245 15721.201 -15721.201
210 1895.0321 -2082.3794 -2082.3794 16182.652 -16182.652
220 1967.6529 -2086.173 -2086.173 15532.872 -15532.872
230 1820.3126 -2075.6591 -2075.6591 15093.435 -15093.435
240 1713.4056 -2067.9324 -2067.9324 14623.702 -14623.702
250 1806.5325 -2073.3192 -2073.3192 13241.861 -13241.861
260 1838.2185 -2074.62 -2074.62 12793.039 -12793.039
270 1796.1907 -2071.1002 -2071.1002 13382.202 -13382.202
280 1855.3253 -2074.2821 -2074.2821 14014.125 -14014.125
290 1915.1832 -2077.5543 -2077.5543 15817.805 -15817.805
300 1943.8007 -2078.9069 -2078.9069 17664.976 -17664.976
Loop time of 0.233072 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
300 1943.8007 -2078.9069 -2078.9069 17664.976 -17664.976
320 1943.8007 -2213.3262 -2213.3262 9968.2615 -9968.2615
Loop time of 0.0541098 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
300 1943.8007 -2078.9069 -2078.9069 17664.976 -17664.976
310 1830.358 -2077.8168 -2077.8168 14980.856 -14980.856
320 1816.8748 -2078.525 -2078.525 14548.875 -14548.875
330 1812.5384 -2078.949 -2078.949 13614.012 -13614.012
340 1854.3003 -2082.1223 -2082.1223 13185.902 -13185.902
350 1853.1764 -2085.2567 -2085.2567 12110.408 -12110.408
360 1853.1119 -2088.4344 -2088.4344 12224.055 -12224.055
370 1837.6042 -2090.6376 -2090.6376 11312.576 -11312.576
380 1790.0042 -2089.7364 -2089.7364 11726.39 -11726.39
390 1704.071 -2083.1405 -2083.1405 11697.254 -11697.254
400 1828.0893 -2084.6844 -2084.6844 12331.728 -12331.728
Loop time of 0.226976 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
300 1828.0893 -2084.6844 -2084.6844 12331.728 -12331.728
310 1818.7058 -2083.7777 -2083.7777 13364.201 -13364.201
320 1784.6932 -2081.2738 -2081.2738 13319.356 -13319.356
330 1781.3136 -2080.7661 -2080.7661 12726.586 -12726.586
340 1850.504 -2085.0411 -2085.0411 12804.72 -12804.72
350 1806.9896 -2081.9086 -2081.9086 12799.418 -12799.418
360 1797.0754 -2081.008 -2081.008 12932.182 -12932.182
370 1939.3485 -2090.1815 -2090.1815 12022.081 -12022.081
380 1833.459 -2083.0989 -2083.0989 12722.114 -12722.114
390 1767.2468 -2078.7079 -2078.7079 12994.83 -12994.83
400 1840.9497 -2083.5253 -2083.5253 12470.362 -12470.362
Loop time of 0.227942 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
400 1840.9497 -2083.5253 -2083.5253 12470.362 -12470.362
418 1840.9497 -2213.3059 -2213.3059 9257.8757 -9257.8757
Loop time of 0.046737 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
400 1840.9497 -2083.5253 -2083.5253 12470.362 -12470.362
410 1825.8375 -2082.5217 -2082.5217 12012.844 -12012.844
420 1723.3215 -2075.7602 -2075.7602 11394.557 -11394.557
430 1764.1446 -2078.4055 -2078.4055 9429.6621 -9429.6621
440 1722.8256 -2075.5423 -2075.5423 10622.932 -10622.932
450 1746.9424 -2076.92 -2076.92 11529.679 -11529.679
460 1837.7686 -2082.6258 -2082.6258 12192.008 -12192.008
470 1853.9148 -2083.4249 -2083.4249 13244.632 -13244.632
480 1853.6885 -2083.2159 -2083.2159 14116.299 -14116.299
490 1915.2224 -2087.1642 -2087.1642 14632.565 -14632.565
500 1936.7625 -2088.6317 -2088.6317 14188.134 -14188.134
Loop time of 0.226231 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
500 1936.7625 -2088.6317 -2088.6317 14188.134 -14188.134
519 1936.7625 -2213.3032 -2213.3032 9913.4596 -9913.4596
Loop time of 0.0458939 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
500 1936.7625 -2088.6317 -2088.6317 14188.134 -14188.134
510 1834.5516 -2082.0916 -2082.0916 13945.662 -13945.662
520 1805.8538 -2080.48 -2080.48 11915.304 -11915.304
530 1719.5829 -2075.0416 -2075.0416 10641.83 -10641.83
540 1700.9425 -2073.9843 -2073.9843 10638.084 -10638.084
550 1721.0296 -2075.3479 -2075.3479 10855.732 -10855.732
560 1792.256 -2080.0028 -2080.0028 10718.277 -10718.277
570 1816.469 -2081.5215 -2081.5215 12281.721 -12281.721
580 1898.1645 -2086.8779 -2086.8779 13891.519 -13891.519
590 1909.9896 -2087.7381 -2087.7381 15407.945 -15407.945
600 1905.9376 -2087.7136 -2087.7136 15536.218 -15536.218
Loop time of 0.228947 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
600 1905.9376 -2087.7136 -2087.7136 15536.218 -15536.218
620 1905.9376 -2213.3226 -2213.3226 9705.2581 -9705.2581
Loop time of 0.0514681 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
600 1905.9376 -2087.7136 -2087.7136 15536.218 -15536.218
610 1898.495 -2087.6161 -2087.6161 13863.644 -13863.644
620 1873.699 -2086.5202 -2086.5202 11778.817 -11778.817
630 1744.3676 -2078.5837 -2078.5837 11019.865 -11019.865
640 1681.2181 -2074.9263 -2074.9263 9815.9404 -9815.9404
650 1707.9678 -2077.065 -2077.065 10236.708 -10236.708
660 1719.4888 -2078.0855 -2078.0855 10716.295 -10716.295
670 1694.7476 -2076.6002 -2076.6002 10237.649 -10237.649
680 1773.8128 -2081.8591 -2081.8591 12034.22 -12034.22
690 1832.6905 -2085.7381 -2085.7381 12268.403 -12268.403
700 1872.2418 -2088.3939 -2088.3939 12841.871 -12841.871
Loop time of 0.227463 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
700 1872.2418 -2088.3939 -2088.3939 12841.871 -12841.871
718 1872.2418 -2213.2732 -2213.2732 9469.3455 -9469.3455
Loop time of 0.0468318 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
700 1872.2418 -2088.3939 -2088.3939 12841.871 -12841.871
710 1856.1726 -2087.4734 -2087.4734 12587.6 -12587.6
720 1809.0844 -2084.5719 -2084.5719 11962.825 -11962.825
730 1813.7498 -2085.1228 -2085.1228 12275.918 -12275.918
740 1778.4404 -2083.0339 -2083.0339 12609.945 -12609.945
750 1793.7621 -2084.2846 -2084.2846 12022.021 -12022.021
760 1756.218 -2082.0146 -2082.0146 11970.105 -11970.105
770 1788.1399 -2084.3038 -2084.3038 11486.204 -11486.204
780 1752.5386 -2082.1061 -2082.1061 11773.768 -11773.768
790 1737.5719 -2081.2139 -2081.2139 12812.397 -12812.397
800 1760.5292 -2082.7503 -2082.7503 13832.216 -13832.216
Loop time of 0.229003 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
800 1760.5292 -2082.7503 -2082.7503 13832.216 -13832.216
817 1760.5292 -2213.2818 -2213.2818 8701.2542 -8701.2542
Loop time of 0.0445819 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
800 1760.5292 -2082.7503 -2082.7503 13832.216 -13832.216
810 1824.7855 -2084.3929 -2084.3929 13668.719 -13668.719
820 1712.4425 -2078.6074 -2078.6074 12847.66 -12847.66
830 1875.2236 -2083.5586 -2083.5586 12721.192 -12721.192
840 1802.2145 -2083.7392 -2083.7392 11989.282 -11989.282
850 1820.2177 -2085.1324 -2085.1324 11057.193 -11057.193
860 1730.3595 -2080.5914 -2080.5914 11507.405 -11507.405
870 1809.9784 -2081.2823 -2081.2823 12298.894 -12298.894
880 1803.9222 -2081.5723 -2081.5723 11947.359 -11947.359
890 1757.0085 -2078.7491 -2078.7491 12561.76 -12561.76
900 1809.447 -2079.3762 -2079.3762 12554.534 -12554.534
Loop time of 0.229334 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
800 1809.447 -2079.3762 -2079.3762 12554.534 -12554.534
810 1806.5101 -2079.1895 -2079.1895 11903.119 -11903.119
820 1785.2438 -2077.8038 -2077.8038 11702.485 -11702.485
830 1781.1685 -2077.5303 -2077.5303 12703.961 -12703.961
840 1863.47 -2082.9537 -2082.9537 13361.794 -13361.794
850 1879.7765 -2084.0849 -2084.0849 14480.503 -14480.503
860 1906.2551 -2086.0185 -2086.0185 14752.263 -14752.263
870 1882.1344 -2084.7545 -2084.7545 15091.996 -15091.996
880 1868.6595 -2084.3355 -2084.3355 14227.917 -14227.917
890 1806.8883 -2080.8098 -2080.8098 13418.625 -13418.625
900 1813.034 -2081.8053 -2081.8053 13267.308 -13267.308
Loop time of 0.228557 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
900 1813.034 -2081.8053 -2081.8053 13267.308 -13267.308
917 1813.034 -2213.2328 -2213.2328 9058.7627 -9058.7627
Loop time of 0.0433311 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
900 1813.034 -2081.8053 -2081.8053 13267.308 -13267.308
910 1790.47 -2080.925 -2080.925 13187.347 -13187.347
920 1773.8688 -2080.4392 -2080.4392 12634.894 -12634.894
930 1785.9855 -2081.8252 -2081.8252 12561.505 -12561.505
940 1801.3588 -2083.4277 -2083.4277 12028.691 -12028.691
950 1778.6138 -2082.521 -2082.521 12646.355 -12646.355
960 1764.4699 -2082.1518 -2082.1518 11945.626 -11945.626
970 1778.2914 -2083.5962 -2083.5962 11676.59 -11676.59
980 1763.0077 -2083.0977 -2083.0977 12675.07 -12675.07
990 1724.8156 -2081.0275 -2081.0275 12706.385 -12706.385
1000 1789.1021 -2085.6571 -2085.6571 12733.814 -12733.814
Loop time of 0.228717 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1000 1789.1021 -2085.6571 -2085.6571 12733.814 -12733.814
1019 1789.1021 -2213.3142 -2213.3142 8903.9364 -8903.9364
Loop time of 0.0541492 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1000 1789.1021 -2085.6571 -2085.6571 12733.814 -12733.814
1010 1803.5662 -2086.2788 -2086.2788 12296.832 -12296.832
1020 1721.4631 -2081.4632 -2081.4632 12617.022 -12617.022
1030 1901.5059 -2088.5616 -2088.5616 13322.949 -13322.949
1040 1790.4919 -2088.3943 -2088.3943 11842.661 -11842.661
1050 1728.9375 -2084.1491 -2084.1491 11186.843 -11186.843
1060 1822.9805 -2086.1115 -2086.1115 11654.623 -11654.623
1070 1793.5987 -2086.1655 -2086.1655 11565.879 -11565.879
1080 1774.9684 -2085.0099 -2085.0099 11788.082 -11788.082
1090 1875.45 -2090.5357 -2090.5357 12023.082 -12023.082
1100 1770.2149 -2089.1678 -2089.1678 11314.012 -11314.012
Loop time of 0.228125 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1000 1770.2149 -2089.1678 -2089.1678 11314.012 -11314.012
1010 1751.5551 -2088.5144 -2088.5144 11418.611 -11418.611
1020 1783.4529 -2091.1906 -2091.1906 11869.563 -11869.563
1030 1724.468 -2087.853 -2087.853 11660.095 -11660.095
1040 1700.0952 -2086.721 -2086.721 10696.55 -10696.55
1050 1760.1423 -2091.0982 -2091.0982 9178.1354 -9178.1354
1060 1644.0734 -2083.7826 -2083.7826 9093.1125 -9093.1125
1070 1613.8056 -2081.9631 -2081.9631 9591.8493 -9591.8493
1080 1709.8502 -2088.2878 -2088.2878 9538.5577 -9538.5577
1090 1676.8021 -2085.9346 -2085.9346 10766.925 -10766.925
1100 1718.403 -2088.3484 -2088.3484 10949.517 -10949.517
Loop time of 0.227946 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1100 1718.403 -2088.3484 -2088.3484 10949.517 -10949.517
1117 1718.403 -2213.2587 -2213.2587 8409.3544 -8409.3544
Loop time of 0.045167 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1100 1718.403 -2088.3484 -2088.3484 10949.517 -10949.517
1110 1765.1951 -2090.924 -2090.924 10989.261 -10989.261
1120 1739.4922 -2088.58 -2088.58 11689.558 -11689.558
1130 1727.0447 -2086.942 -2086.942 12283.035 -12283.035
1140 1785.7915 -2089.784 -2089.784 11818.431 -11818.431
1150 1809.8869 -2090.1546 -2090.1546 10879.76 -10879.76
1160 1744.4121 -2084.5197 -2084.5197 11286.034 -11286.034
1170 1757.7394 -2084.0004 -2084.0004 11548.282 -11548.282
1180 1821.8601 -2086.7401 -2086.7401 11282.746 -11282.746
1190 1801.9718 -2084.0004 -2084.0004 11879.914 -11879.914
1200 1778.413 -2081.1797 -2081.1797 11763.504 -11763.504
Loop time of 0.228988 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1200 1778.413 -2081.1797 -2081.1797 11763.504 -11763.504
1220 1778.413 -2213.2935 -2213.2935 8826.8778 -8826.8778
Loop time of 0.056355 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1200 1778.413 -2081.1797 -2081.1797 11763.504 -11763.504
1210 1779.9735 -2080.1523 -2080.1523 11767.914 -11767.914
1220 1761.523 -2077.9508 -2077.9508 12102.479 -12102.479
1230 1799.751 -2079.6111 -2079.6111 11976.738 -11976.738
1240 1852.8341 -2082.3812 -2082.3812 12122.449 -12122.449
1250 1835.3624 -2080.6598 -2080.6598 12594.439 -12594.439
1260 1822.3142 -2079.3754 -2079.3754 12980.571 -12980.571
1270 1824.7898 -2079.2048 -2079.2048 13133.515 -13133.515
1280 1835.3097 -2079.6291 -2079.6291 13141.016 -13141.016
1290 1918.3152 -2084.9315 -2084.9315 12831.552 -12831.552
1300 1872.0268 -2081.8383 -2081.8383 12855.872 -12855.872
Loop time of 0.229217 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1300 1872.0268 -2081.8383 -2081.8383 12855.872 -12855.872
1320 1872.0268 -2213.3016 -2213.3016 9471.4837 -9471.4837
Loop time of 0.0549281 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1300 1872.0268 -2081.8383 -2081.8383 12855.872 -12855.872
1310 1842.2091 -2079.9447 -2079.9447 11930.547 -11930.547
1320 1839.1324 -2079.8702 -2079.8702 11520.211 -11520.211
1330 1781.5944 -2076.2294 -2076.2294 12517.772 -12517.772
1340 1808.2791 -2078.1377 -2078.1377 12331.797 -12331.797
1350 1825.5011 -2079.4214 -2079.4214 12959.817 -12959.817
1360 1805.1617 -2078.2612 -2078.2612 12283.097 -12283.097
1370 1794.2198 -2077.7174 -2077.7174 11854.379 -11854.379
1380 1856.0315 -2081.9959 -2081.9959 12222.656 -12222.656
1390 1830.6929 -2080.5837 -2080.5837 12676.219 -12676.219
1400 1787.3453 -2078.0218 -2078.0218 12795.723 -12795.723
Loop time of 0.229278 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1400 1787.3453 -2078.0218 -2078.0218 12795.723 -12795.723
1419 1787.3453 -2213.3099 -2213.3099 8888.2838 -8888.2838
Loop time of 0.0524161 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1400 1787.3453 -2083.1407 -2083.1407 12644.184 -12644.184
1410 1858.6264 -2088.1699 -2088.1699 13665.536 -13665.536
1420 1836.7078 -2087.1342 -2087.1342 13718.627 -13718.627
1430 1761.5946 -2082.6238 -2082.6238 13729.715 -13729.715
1440 1825.9335 -2087.3258 -2087.3258 13009.414 -13009.414
1450 1817.7629 -2087.2906 -2087.2906 12876.965 -12876.965
1460 1773.2189 -2084.9022 -2084.9022 12124.77 -12124.77
1470 1742.8153 -2083.4385 -2083.4385 11686.602 -11686.602
1480 1741.4145 -2083.843 -2083.843 11494.225 -11494.225
1490 1765.3668 -2085.8995 -2085.8995 11215.781 -11215.781
1500 1760.2197 -2086.0116 -2086.0116 11232.652 -11232.652
Loop time of 0.228275 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1500 1760.2197 -2086.0116 -2086.0116 11232.652 -11232.652
1517 1760.2197 -2213.245 -2213.245 8696.1847 -8696.1847
Loop time of 0.0442488 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1500 1760.2197 -2088.1491 -2088.1491 12985.172 -12985.172
1510 1927.1878 -2099.7308 -2099.7308 12023.236 -12023.236
1520 1616.4053 -2079.8776 -2079.8776 12507.037 -12507.037
1530 1598.2599 -2079.1598 -2079.1598 11597.301 -11597.301
1540 1792.8199 -2092.3519 -2092.3519 10302.629 -10302.629
1550 1633.2272 -2082.1258 -2082.1258 11028.733 -11028.733
1560 1596.4787 -2079.8411 -2079.8411 11401.206 -11401.206
1570 1803.3749 -2093.4571 -2093.4571 11211.847 -11211.847
1580 1632.0154 -2081.9939 -2081.9939 13381.635 -13381.635
1590 1718.3971 -2087.372 -2087.372 14772.258 -14772.258
1600 2048.734 -2108.6472 -2108.6472 14338.8 -14338.8
Loop time of 0.229118 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1600 2048.734 -2108.6472 -2108.6472 14338.8 -14338.8
1618 2048.734 -2213.2799 -2213.2799 10685.447 -10685.447
Loop time of 0.03898 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1600 2048.734 -2108.6472 -2108.6472 14338.8 -14338.8
1610 1699.675 -2080.9037 -2080.9037 11840.386 -11840.386
1620 1817.4828 -2081.4111 -2081.4111 13490.885 -13490.885
1630 1813.0686 -2081.5266 -2081.5266 13881.909 -13881.909
1640 1779.9893 -2079.3276 -2079.3276 13857.386 -13857.386
1650 1937.4396 -2087.3853 -2087.3853 13788.514 -13788.514
1660 1762.8309 -2083.9296 -2083.9296 12151.903 -12151.903
1670 1791.277 -2082.2407 -2082.2407 12210.144 -12210.144
1680 1803.435 -2081.2765 -2081.2765 12398.317 -12398.317
1690 1802.7286 -2080.2585 -2080.2585 12311.1 -12311.1
1700 1825.8738 -2080.7812 -2080.7812 12487.488 -12487.488
Loop time of 0.229152 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1600 1825.8738 -2080.7812 -2080.7812 12487.488 -12487.488
1610 1818.7567 -2079.2051 -2079.2051 12961.247 -12961.247
1620 1853.2617 -2080.4774 -2080.4774 13334.998 -13334.998
1630 1845.6923 -2079.1003 -2079.1003 14024.126 -14024.126
1640 1842.4692 -2078.142 -2078.142 13972.69 -13972.69
1650 1932.9485 -2083.4976 -2083.4976 13927.397 -13927.397
1660 1891.8513 -2080.3519 -2080.3519 14382.688 -14382.688
1670 1871.3356 -2078.7396 -2078.7396 15250.018 -15250.018
1680 1889.0458 -2079.7669 -2079.7669 14923.552 -14923.552
1690 1896.2267 -2080.2296 -2080.2296 13037.903 -13037.903
1700 1836.5539 -2076.3875 -2076.3875 12688.151 -12688.151
Loop time of 0.22974 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1700 1836.5539 -2076.3875 -2076.3875 12688.151 -12688.151
1716 1836.5539 -2213.2588 -2213.2588 9221.7377 -9221.7377
Loop time of 0.042166 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1700 1836.5539 -2076.3875 -2076.3875 12688.151 -12688.151
1710 1859.5138 -2078.0746 -2078.0746 12410.243 -12410.243
1720 1819.1932 -2075.6335 -2075.6335 12724.601 -12724.601
1730 1813.3698 -2075.501 -2075.501 12702.894 -12702.894
1740 1840.4368 -2077.5556 -2077.5556 13145.533 -13145.533
1750 1872.195 -2079.983 -2079.983 13220.848 -13220.848
1760 1847.9633 -2078.804 -2078.804 13870.064 -13870.064
1770 1887.8505 -2081.9384 -2081.9384 15041.963 -15041.963
1780 1967.1648 -2087.8474 -2087.8474 14594.014 -14594.014
1790 1866.7002 -2082.0986 -2082.0986 13615.248 -13615.248
1800 1761.77 -2076.1141 -2076.1141 12320.655 -12320.655
Loop time of 0.229012 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1800 1761.77 -2076.1141 -2076.1141 12320.655 -12320.655
1819 1761.77 -2213.2705 -2213.2705 8712.9668 -8712.9668
Loop time of 0.042516 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1800 1761.77 -2076.1141 -2076.1141 12320.655 -12320.655
1810 1703.4947 -2073.1063 -2073.1063 12008.391 -12008.391
1820 1780.1034 -2078.8985 -2078.8985 11424.159 -11424.159
1830 1792.3191 -2080.4109 -2080.4109 11527.375 -11527.375
1840 1740.7982 -2077.6542 -2077.6542 13041.565 -13041.565
1850 1860.8658 -2086.1706 -2086.1706 14356.817 -14356.817
1860 1942.1014 -2092.2204 -2092.2204 14527.618 -14527.618
1870 1830.8975 -2085.683 -2085.683 15024.292 -15024.292
1880 1809.0262 -2085.0269 -2085.0269 14356.631 -14356.631
1890 1832.6706 -2087.3315 -2087.3315 13353.932 -13353.932
1900 1791.352 -2085.3156 -2085.3156 12909.588 -12909.588
Loop time of 0.228083 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
1900 1791.352 -2085.3156 -2085.3156 12909.588 -12909.588
1917 1791.352 -2213.2561 -2213.2561 8912.2973 -8912.2973
Loop time of 0.044138 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1900 1791.352 -2085.3156 -2085.3156 12909.588 -12909.588
1910 1839.8996 -2088.5949 -2088.5949 13946.912 -13946.912
1920 1728.8047 -2084.4404 -2084.4404 13398.47 -13398.47
1930 1844.6379 -2087.8523 -2087.8523 12606.037 -12606.037
1940 1750.4698 -2084.9552 -2084.9552 12830.245 -12830.245
1950 1777.4189 -2083.7326 -2083.7326 12890.868 -12890.868
1960 1757.0139 -2081.0743 -2081.0743 12928.49 -12928.49
1970 1815.4975 -2082.2189 -2082.2189 12590.606 -12590.606
1980 1820.5692 -2083.6914 -2083.6914 11259.175 -11259.175
1990 1760.8482 -2081.178 -2081.178 12204.966 -12204.966
2000 1888.8176 -2087.1036 -2087.1036 12717.455 -12717.455
Loop time of 0.226744 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
1900 1888.8176 -2087.1036 -2087.1036 12717.455 -12717.455
1910 1835.8382 -2083.7475 -2083.7475 13543.202 -13543.202
1920 1838.6207 -2084.1142 -2084.1142 13995.434 -13995.434
1930 1844.8228 -2084.7395 -2084.7395 14254.28 -14254.28
1940 1809.1821 -2082.6216 -2082.6216 14113.256 -14113.256
1950 1866.6498 -2086.6639 -2086.6639 13152.916 -13152.916
1960 1854.176 -2086.1617 -2086.1617 11993.967 -11993.967
1970 1710.438 -2077.0061 -2077.0061 12356.799 -12356.799
1980 1713.8796 -2077.4442 -2077.4442 12066.558 -12066.558
1990 1830.1984 -2085.2536 -2085.2536 11224.423 -11224.423
2000 1745.1241 -2079.7516 -2079.7516 12000.282 -12000.282
Loop time of 0.228773 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
2000 1745.1241 -2079.7516 -2079.7516 12000.282 -12000.282
2018 1745.1241 -2213.2723 -2213.2723 8595.2359 -8595.2359
Loop time of 0.047271 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
2000 1745.1241 -2079.7516 -2079.7516 12000.282 -12000.282
2010 1764.5303 -2081.1092 -2081.1092 12533.707 -12533.707
2020 1803.9081 -2083.7299 -2083.7299 12751.448 -12751.448
2030 1839.3617 -2086.0949 -2086.0949 12814.216 -12814.216
2040 1868.2548 -2088.0926 -2088.0926 13020.533 -13020.533
2050 1793.5586 -2083.3252 -2083.3252 13251.553 -13251.553
2060 1775.5342 -2082.3028 -2082.3028 12783.678 -12783.678
2070 1851.6766 -2087.482 -2087.482 12508.389 -12508.389
2080 1855.9094 -2087.9994 -2087.9994 12382.735 -12382.735
2090 1728.9486 -2079.9079 -2079.9079 12119.774 -12119.774
2100 1750.5079 -2081.5748 -2081.5748 11279.495 -11279.495
Loop time of 0.225841 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.28247 Mbytes
Step Temp PotEng pe Press press
2100 1750.5079 -2081.5748 -2081.5748 11279.495 -11279.495
2119 1750.5079 -2213.2837 -2213.2837 8634.903 -8634.903
Loop time of 0.0530138 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.59583 Mbytes
Step Temp PotEng pe Press press
2100 1750.5079 -2081.5748 -2081.5748 11279.495 -11279.495
Loop time of 7.17719 on 1 procs for 19 steps with 511 atoms
PRD stats:
Dephase time (%) = 1.35991 (18.9477)
Dynamics time (%) = 4.57289 (63.7142)
Quench time (%) = 0.954329 (13.2967)
Other time (%) = 0.0748234 (1.04252)
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