lammps/examples/prd/log.prd.0.7Jul09.linux.4

709 lines
42 KiB
Groff

LAMMPS (7 Jul 2009)
Processor partition = 0
# Parallel replica dynamics model for a single vacancy in bulk Si
# events occur when a neighboring atom diffuses to the vacant site
# run this on multiple partitions as
# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd
units metal
atom_style atomic
atom_modify map array
boundary p p p
# temperature
variable t equal 1800.0
# coordination number cutoff
variable r equal 2.835
# minimization parameters
variable etol equal 1.0e-5
variable ftol equal 1.0e-5
variable maxiter equal 100
variable maxeval equal 100
variable dmax equal 1.0e-1
# diamond unit cell
variable a equal 5.431
lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
Lattice spacing in x,y,z = 5.431 5.431 5.431
region myreg block 0 4 0 4 0 4
create_box 1 myreg
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
1 by 1 by 1 processor grid
create_atoms 1 region myreg
Created 512 atoms
mass 1 28.06
group Si type 1
512 atoms in group Si
velocity all create $t 5287287 mom yes rot yes dist gaussian
velocity all create 1800 5287287 mom yes rot yes dist gaussian
# make a vacancy
group del id 300
1 atoms in group del
delete_atoms group del
Deleted 1 atoms, new total = 511
pair_style sw
pair_coeff * * Si.sw Si
thermo 10
fix 1 all nvt $t $t 0.1
fix 1 all nvt 1800 $t 0.1
fix 1 all nvt 1800 1800 0.1
timestep 1.0e-3
neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
# equilibrate
run 1000
Memory usage per processor = 1.70934 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1802.5039 -2211.666 0 -2092.8401 12351.692
10 996.01982 -2158.3093 0 -2092.649 14285.475
20 590.09913 -2131.1531 0 -2092.2521 12113.963
30 1033.0127 -2159.2522 0 -2091.1533 6860.4302
40 724.79391 -2137.2804 0 -2089.5001 5999.6994
50 489.56136 -2120.8066 0 -2088.5334 6402.8763
60 958.83906 -2150.7435 0 -2087.5342 5673.9885
70 902.28624 -2145.9249 0 -2086.4438 8155.0307
80 786.74302 -2137.6131 0 -2085.7489 11166.118
90 1220.4944 -2165.5516 0 -2085.0934 11051.812
100 1049.0581 -2153.5727 0 -2084.4159 11655.019
110 812.76883 -2137.4955 0 -2083.9156 11493.155
120 1077.5134 -2154.4444 0 -2083.4118 9262.416
130 952.44911 -2145.6185 0 -2082.8305 9249.3667
140 775.50812 -2133.4646 0 -2082.341 10142.823
150 1125.8457 -2156.0617 0 -2081.843 8870.345
160 1018.4386 -2148.4075 0 -2081.2693 9115.9973
170 737.50683 -2129.4222 0 -2080.8037 10346.825
180 1036.3469 -2148.6694 0 -2080.3506 9509.4469
190 1113.8353 -2153.223 0 -2079.796 9219.9928
200 842.24484 -2134.831 0 -2079.3079 10216.312
210 1007.8174 -2145.3132 0 -2078.8751 9470.2249
220 1116.9621 -2151.9951 0 -2078.362 8937.5115
230 943.57747 -2140.0845 0 -2077.8814 9533.2436
240 1061.1989 -2147.3991 0 -2077.442 8640.1615
250 1134.9069 -2151.7846 0 -2076.9685 7470.5651
260 881.6017 -2134.6307 0 -2076.5131 7713.1567
270 917.87994 -2136.6081 0 -2076.099 7594.1233
280 1134.9564 -2150.4455 0 -2075.6262 6546.6833
290 1026.3167 -2142.8053 0 -2075.1477 6881.9407
300 944.83879 -2137.0091 0 -2074.7228 7014.1062
310 1058.5066 -2144.067 0 -2074.2874 6085.4293
320 1011.6355 -2140.517 0 -2073.8273 6565.6081
330 974.20237 -2137.6147 0 -2073.3927 7465.353
340 1105.68 -2145.8452 0 -2072.9558 7515.4765
350 1091.9445 -2144.4929 0 -2072.509 7872.4918
360 973.83376 -2136.2821 0 -2072.0844 8650.2472
370 1082.9596 -2143.0606 0 -2071.669 8621.5034
380 1157.9999 -2147.5627 0 -2071.2243 8323.5185
390 1108.8423 -2143.9032 0 -2070.8054 8241.0198
400 1065.7314 -2140.6582 0 -2070.4024 6976.958
410 1002.2167 -2136.0663 0 -2069.9975 5764.672
420 896.70733 -2128.7006 0 -2069.5873 5224.7671
430 903.86559 -2128.7572 0 -2069.1719 5337.8117
440 1060.6237 -2138.6552 0 -2068.736 6234.4218
450 1083.9965 -2139.7419 0 -2068.2819 8108.0862
460 1141.1208 -2143.0867 0 -2067.861 9475.8904
470 1257.9232 -2150.3837 0 -2067.458 10087.527
480 1169.9266 -2144.1903 0 -2067.0657 10366.868
490 1115.7569 -2140.2485 0 -2066.6948 9448.5003
500 1143.7038 -2141.7054 0 -2066.3094 7827.1534
510 1055.8427 -2135.5213 0 -2065.9174 7033.1104
520 941.16538 -2127.5613 0 -2065.5171 7416.3974
530 1103.3404 -2137.8517 0 -2065.1166 7301.607
540 1147.1319 -2140.3078 0 -2064.6858 7754.8935
550 1016.1879 -2131.2686 0 -2064.2788 8412.5199
560 1091.4809 -2135.8396 0 -2063.8863 7716.8956
570 1182.7873 -2141.4497 0 -2063.4772 7163.8969
580 1051.5808 -2132.3961 0 -2063.0731 7196.303
590 1043.7375 -2131.4941 0 -2062.6881 7280.7432
600 1170.3062 -2139.4358 0 -2062.286 7574.5836
610 1103.4314 -2134.6159 0 -2061.8748 8194.456
620 1103.1773 -2134.2113 0 -2061.4869 8410.2541
630 1196.2077 -2139.9546 0 -2061.0974 8474.1447
640 1119.2107 -2134.4813 0 -2060.7 9036.5989
650 1113.1088 -2133.6991 0 -2060.32 8809.5911
660 1205.3406 -2139.3942 0 -2059.9349 8141.5129
670 1111.0326 -2132.7853 0 -2059.543 8284.4085
680 1063.0327 -2129.2373 0 -2059.1593 8891.8307
690 1235.8831 -2140.2437 0 -2058.771 9010.6431
700 1225.935 -2139.1932 0 -2058.3763 9230.453
710 1113.4419 -2131.4084 0 -2058.0073 9276.0392
720 1152.2677 -2133.597 0 -2057.6364 8791.3027
730 1167.0774 -2134.1882 0 -2057.2514 8193.2118
740 1071.0034 -2127.4646 0 -2056.8612 8101.8808
750 1108.8092 -2129.5742 0 -2056.4786 7862.632
760 1150.6385 -2131.9322 0 -2056.0791 8066.8845
770 1115.3955 -2129.2101 0 -2055.6803 8509.7915
780 1184.9667 -2133.4095 0 -2055.2933 8566.8251
790 1244.4845 -2136.9458 0 -2054.906 8626.146
800 1202.8808 -2133.8303 0 -2054.5332 8927.3039
810 1189.7164 -2132.6005 0 -2054.1712 8941.0149
820 1164.7827 -2130.5904 0 -2053.8049 9044.9503
830 1079.9178 -2124.6084 0 -2053.4173 9155.878
840 1217.0755 -2133.2703 0 -2053.0374 8748.1395
850 1267.2263 -2136.1831 0 -2052.6442 8754.8485
860 1191.498 -2130.8229 0 -2052.2762 9491.0002
870 1211.11 -2131.7523 0 -2051.9127 9917.7381
880 1270.6196 -2135.3119 0 -2051.5493 9454.4342
890 1166.5689 -2128.0825 0 -2051.1792 8957.3007
900 1134.2985 -2125.5918 0 -2050.8159 8391.7209
910 1184.6595 -2128.5311 0 -2050.4352 7959.5096
920 1125.8523 -2124.2602 0 -2050.041 8291.6609
930 1163.6727 -2126.3701 0 -2049.6577 8555.4499
940 1239.9357 -2131.0045 0 -2049.2646 8671.6106
950 1238.5946 -2130.5373 0 -2048.8859 9148.5125
960 1229.0254 -2129.5397 0 -2048.5191 9546.0265
970 1235.3379 -2129.5934 0 -2048.1567 9202.8923
980 1204.7062 -2127.2045 0 -2047.7871 9147.2135
990 1237.2369 -2128.9751 0 -2047.4131 9133.9513
1000 1328.5448 -2134.6343 0 -2047.053 8722.3314
Loop time of 3.65695 on 1 procs for 1000 steps with 511 atoms
Pair time (%) = 3.57688 (97.8106)
Neigh time (%) = 0.0335674 (0.917908)
Comm time (%) = 0.0134113 (0.366734)
Outpt time (%) = 0.00141048 (0.03857)
Other time (%) = 0.0316765 (0.866201)
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: 13828 ave 13828 max 13828 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13828
Ave neighs/atom = 27.0607
Neighbor list builds = 36
Dangerous builds = 0
# only output atoms near vacancy
compute coord all coord/atom $r
compute coord all coord/atom 2.835
dump events all custom 1 dump.prd id type x y z
dump_modify events thresh c_coord != 4
compute patom all pe/atom
compute pe all reduce sum c_patom
compute satom all stress/atom
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
thermo_style custom step temp pe c_pe press v_press
compute 1 all event/displace 0.5
prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform
Memory usage per processor = 3.42595 Mbytes
Step Temp PotEng pe Press press
1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314
1010 1328.5448 -2212.9298 -2212.9298 5706.5497 -5706.5497
1016 1328.5448 -2213.2943 -2213.2943 5740.2816 -5740.2816
Loop time of 0.0639949 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1000 1328.5448 -2134.6343 -2134.6343 8722.3314 -8722.3314
1010 1474.1302 -2112.8041 -2112.8041 12721.613 -12721.613
1020 1684.5954 -2105.0178 -2105.0178 15508.409 -15508.409
1030 1745.3196 -2101.333 -2101.333 15541.557 -15541.557
1040 1727.5967 -2096.5134 -2096.5134 15067.758 -15067.758
1050 1848.7327 -2099.7182 -2099.7182 14916.168 -14916.168
1060 1748.2156 -2096.3004 -2096.3004 14534.883 -14534.883
1070 1820.6944 -2097.661 -2097.661 14171.614 -14171.614
1080 1792.3544 -2097.1618 -2097.1618 14309.055 -14309.055
1090 1787.6848 -2096.3554 -2096.3554 14061.798 -14061.798
1100 1742.2428 -2092.5326 -2092.5326 13825.127 -13825.127
Loop time of 0.388854 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1000 1742.2428 -2092.5326 -2092.5326 13825.127 -13825.127
1010 1727.2017 -2091.501 -2091.501 13179.972 -13179.972
1020 1709.526 -2090.2787 -2090.2787 13108.953 -13108.953
1030 1622.8493 -2084.4552 -2084.4552 13633.716 -13633.716
1040 1735.3939 -2091.76 -2091.76 12595.497 -12595.497
1050 1755.4433 -2092.9918 -2092.9918 12572.026 -12572.026
1060 1664.8399 -2086.9394 -2086.9394 14002.202 -14002.202
1070 1709.3083 -2089.7674 -2089.7674 14335.883 -14335.883
1080 1795.8021 -2095.3953 -2095.3953 13878.071 -13878.071
1090 1710.2662 -2089.697 -2089.697 13899.894 -13899.894
1100 1696.7285 -2088.7287 -2088.7287 13366.098 -13366.098
Loop time of 0.398152 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
1100 1696.7285 -2088.7287 -2088.7287 13366.098 -13366.098
1110 1696.7285 -2212.4064 -2212.4064 8203.6189 -8203.6189
1117 1696.7285 -2213.2842 -2213.2842 8266.0136 -8266.0136
Loop time of 0.0648141 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1100 1696.7285 -2088.7287 -2088.7287 13366.098 -13366.098
1110 1751.8584 -2092.2806 -2092.2806 12942.182 -12942.182
1120 1710.3636 -2089.4664 -2089.4664 13200.052 -13200.052
1130 1682.532 -2087.5441 -2087.5441 13072.058 -13072.058
1140 1679.1805 -2087.2107 -2087.2107 13081.131 -13081.131
1150 1700.5137 -2088.4987 -2088.4987 12908.743 -12908.743
1160 1699.2634 -2088.299 -2088.299 12621.205 -12621.205
1170 1735.7249 -2090.5993 -2090.5993 13094.03 -13094.03
1180 1739.5165 -2090.7661 -2090.7661 13693.388 -13693.388
1190 1711.224 -2088.8155 -2088.8155 13882.49 -13882.49
1200 1778.0053 -2093.1442 -2093.1442 13827.347 -13827.347
Loop time of 0.399596 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
1200 1778.0053 -2093.1442 -2093.1442 13827.347 -13827.347
1210 1778.0053 -2212.3239 -2212.3239 8807.1694 -8807.1694
1218 1778.0053 -2213.2735 -2213.2735 8813.78 -8813.78
Loop time of 0.065824 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1200 1778.0053 -2093.1442 -2093.1442 13827.347 -13827.347
1210 1747.3716 -2091.0686 -2091.0686 13252.9 -13252.9
1220 1678.4764 -2086.4546 -2086.4546 13286.828 -13286.828
1230 1716.8458 -2088.8802 -2088.8802 13087.613 -13087.613
1240 1768.9188 -2092.2312 -2092.2312 12477.745 -12477.745
1250 1632.107 -2083.1154 -2083.1154 12878.43 -12878.43
1260 1666.5286 -2085.2478 -2085.2478 14075.417 -14075.417
1270 1817.5275 -2095.0767 -2095.0767 13630.385 -13630.385
1280 1771.4829 -2091.9782 -2091.9782 14430.768 -14430.768
1290 1723.9273 -2088.801 -2088.801 14643.101 -14643.101
1300 1738.2655 -2089.6672 -2089.6672 14103.477 -14103.477
Loop time of 0.402412 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
1300 1738.2655 -2089.6672 -2089.6672 14103.477 -14103.477
1310 1738.2655 -2212.8963 -2212.8963 8522.9036 -8522.9036
1316 1738.2655 -2213.2792 -2213.2792 8548.5732 -8548.5732
Loop time of 0.071739 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1300 1738.2655 -2089.6672 -2089.6672 14103.477 -14103.477
1310 1871.2276 -2094.3299 -2094.3299 14716.591 -14716.591
1320 1725.3637 -2089.3987 -2089.3987 14520.005 -14520.005
1330 1836.7577 -2091.8194 -2091.8194 15385.429 -15385.429
1340 1774.7657 -2090.1531 -2090.1531 14616.591 -14616.591
1350 1859.0149 -2094.0493 -2094.0493 13894.171 -13894.171
1360 1735.4218 -2089.8016 -2089.8016 12694.796 -12694.796
1370 1780.7213 -2088.5216 -2088.5216 13546.203 -13546.203
1380 1819.7701 -2089.824 -2089.824 13939.213 -13939.213
1390 1827.6756 -2091.6671 -2091.6671 13611.095 -13611.095
1400 1746.2785 -2088.1189 -2088.1189 13939.298 -13939.298
Loop time of 0.403412 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1300 1746.2785 -2088.1189 -2088.1189 13939.298 -13939.298
1310 1768.3656 -2089.5396 -2089.5396 13289.421 -13289.421
1320 1818.4452 -2092.8134 -2092.8134 12582.491 -12582.491
1330 1724.3386 -2086.5891 -2086.5891 12135.324 -12135.324
1340 1656.3005 -2082.0255 -2082.0255 11821.74 -11821.74
1350 1723.0075 -2086.3004 -2086.3004 11371.268 -11371.268
1360 1677.9405 -2083.1823 -2083.1823 11640.532 -11640.532
1370 1723.9198 -2086.0646 -2086.0646 12282.054 -12282.054
1380 1822.3752 -2092.4426 -2092.4426 12525.854 -12525.854
1390 1748.0827 -2087.4812 -2087.4812 13250.131 -13250.131
1400 1739.7653 -2086.8713 -2086.8713 13726.411 -13726.411
Loop time of 0.400573 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
1400 1739.7653 -2086.8713 -2086.8713 13726.411 -13726.411
1410 1739.7653 -2212.6249 -2212.6249 8517.0184 -8517.0184
1417 1739.7653 -2213.3036 -2213.3036 8561.7313 -8561.7313
Loop time of 0.0668271 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1400 1739.7653 -2086.8713 -2086.8713 13726.411 -13726.411
1410 1795.1977 -2090.461 -2090.461 13418.015 -13418.015
1420 1690.5598 -2083.5003 -2083.5003 13729.206 -13729.206
1430 1649.4034 -2080.6633 -2080.6633 13289.41 -13289.41
1440 1820.0205 -2091.7657 -2091.7657 12658.205 -12658.205
1450 1833.6206 -2092.5916 -2092.5916 12824.072 -12824.072
1460 1715.3328 -2084.7591 -2084.7591 13507.961 -13507.961
1470 1769.8828 -2088.2972 -2088.2972 13805.183 -13805.183
1480 1810.9903 -2090.9491 -2090.9491 13536.767 -13536.767
1490 1736.1495 -2085.9774 -2085.9774 12695.659 -12695.659
1500 1715.4419 -2084.5457 -2084.5457 11981.766 -11981.766
Loop time of 0.403499 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
1500 1715.4419 -2084.5457 -2084.5457 11981.766 -11981.766
1510 1715.4419 -2212.5357 -2212.5357 8344.2836 -8344.2836
1518 1715.4419 -2213.3101 -2213.3101 8394.9665 -8394.9665
Loop time of 0.0830479 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1500 1715.4419 -2093.2259 -2093.2259 11725.795 -11725.795
1510 1691.4098 -2091.5347 -2091.5347 11921.435 -11921.435
1520 1613.7327 -2086.2507 -2086.2507 11665.994 -11665.994
1530 1628.3256 -2086.9832 -2086.9832 11098.578 -11098.578
1540 1670.9642 -2089.5333 -2089.5333 11052.619 -11052.619
1550 1661.0664 -2088.6215 -2088.6215 12187.473 -12187.473
1560 1698.6938 -2090.8506 -2090.8506 13085.355 -13085.355
1570 1780.4164 -2096.0218 -2096.0218 13228.516 -13228.516
1580 1794.2163 -2096.786 -2096.786 13256.174 -13256.174
1590 1760.5244 -2094.4825 -2094.4825 13610.48 -13610.48
1600 1698.3462 -2090.2895 -2090.2895 13931.857 -13931.857
Loop time of 0.398524 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
1600 1698.3462 -2090.2895 -2090.2895 13931.857 -13931.857
1610 1698.3462 -2212.8887 -2212.8887 8236.3872 -8236.3872
1616 1698.3462 -2213.2873 -2213.2873 8276.0418 -8276.0418
Loop time of 0.0689089 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1600 1698.3462 -2090.2895 -2090.2895 13931.857 -13931.857
1610 1780.0109 -2080.9296 -2080.9296 13076.251 -13076.251
1620 1800.7996 -2080.8968 -2080.8968 14639.606 -14639.606
1630 1866.3011 -2085.2409 -2085.2409 14589.001 -14589.001
1640 1797.0943 -2085.0461 -2085.0461 14460.028 -14460.028
1650 1766.8238 -2082.8401 -2082.8401 13918.281 -13918.281
1660 1796.4011 -2082.5748 -2082.5748 13682.014 -13682.014
1670 1848.7138 -2085.791 -2085.791 14009.602 -14009.602
1680 1725.0357 -2080.8346 -2080.8346 13768.898 -13768.898
1690 1794.9427 -2080.4549 -2080.4549 13579.682 -13579.682
1700 1891.2502 -2086.4623 -2086.4623 13634.504 -13634.504
Loop time of 0.407612 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1600 1891.2502 -2086.4623 -2086.4623 13634.504 -13634.504
1610 1875.5424 -2085.5003 -2085.5003 13942.86 -13942.86
1620 1764.563 -2078.2785 -2078.2785 13926.034 -13926.034
1630 1812.4902 -2081.4889 -2081.4889 13382.889 -13382.889
1640 1877.6691 -2085.8391 -2085.8391 12814.283 -12814.283
1650 1787.178 -2079.9583 -2079.9583 12561.123 -12561.123
1660 1754.1737 -2077.8207 -2077.8207 11232.626 -11232.626
1670 1834.8766 -2083.1568 -2083.1568 10341.039 -10341.039
1680 1717.2748 -2075.3956 -2075.3956 11134.191 -11134.191
1690 1723.4676 -2075.7397 -2075.7397 12011.752 -12011.752
1700 1850.0865 -2083.9885 -2083.9885 11840.397 -11840.397
Loop time of 0.403156 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
1700 1850.0865 -2083.9885 -2083.9885 11840.397 -11840.397
1710 1850.0865 -2212.4101 -2212.4101 9248.5453 -9248.5453
1718 1850.0865 -2213.2785 -2213.2785 9316.2958 -9316.2958
Loop time of 0.082258 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1700 1850.0865 -2083.9885 -2083.9885 11840.397 -11840.397
1710 1827.6158 -2082.4699 -2082.4699 11518.409 -11518.409
1720 1775.2219 -2079.0016 -2079.0016 12609.217 -12609.217
1730 1924.2027 -2088.846 -2088.846 12987.978 -12987.978
1740 1879.3244 -2086.0067 -2086.0067 13637.154 -13637.154
1750 1747.4426 -2077.4416 -2077.4416 13935.009 -13935.009
1760 1875.7774 -2086.0094 -2086.0094 12741.607 -12741.607
1770 1823.9426 -2082.6995 -2082.6995 12312.957 -12312.957
1780 1751.4218 -2078.025 -2078.025 11713.295 -11713.295
1790 1789.5873 -2080.5702 -2080.5702 12213.229 -12213.229
1800 1827.9099 -2083.1205 -2083.1205 12049.176 -12049.176
Loop time of 0.405047 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
1800 1827.9099 -2083.1205 -2083.1205 12049.176 -12049.176
1810 1827.9099 -2212.7624 -2212.7624 9118.5814 -9118.5814
1817 1827.9099 -2213.2724 -2213.2724 9160.8386 -9160.8386
Loop time of 0.0791469 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1800 1827.9099 -2083.1205 -2083.1205 12049.176 -12049.176
1810 1743.6771 -2077.5735 -2077.5735 11928.439 -11928.439
1820 1826.722 -2083.0343 -2083.0343 12785.337 -12785.337
1830 1859.588 -2085.2132 -2085.2132 13504.476 -13504.476
1840 1796.5769 -2081.1076 -2081.1076 13273.1 -13273.1
1850 1835.4481 -2083.7363 -2083.7363 12788.638 -12788.638
1860 1833.04 -2083.6557 -2083.6557 12946.276 -12946.276
1870 1781.6179 -2080.3536 -2080.3536 12762.305 -12762.305
1880 1774.7288 -2079.9517 -2079.9517 13102.495 -13102.495
1890 1849.9769 -2084.9439 -2084.9439 13561.952 -13561.952
1900 1844.9642 -2084.6798 -2084.6798 14254.792 -14254.792
Loop time of 0.40072 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
1900 1844.9642 -2084.6798 -2084.6798 14254.792 -14254.792
1910 1844.9642 -2212.7113 -2212.7113 9242.8274 -9242.8274
1918 1844.9642 -2213.2983 -2213.2983 9290.5862 -9290.5862
Loop time of 0.083997 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
1900 1844.9642 -2084.6798 -2084.6798 14254.792 -14254.792
1910 1794.5594 -2081.4552 -2081.4552 14231.918 -14231.918
1920 1827.2183 -2083.7013 -2083.7013 13251.493 -13251.493
1930 1822.3208 -2083.4752 -2083.4752 12880.881 -12880.881
1940 1768.9251 -2080.0524 -2080.0524 12994.24 -12994.24
1950 1768.9328 -2080.1023 -2080.1023 12857.315 -12857.315
1960 1813.0928 -2083.0291 -2083.0291 12490.794 -12490.794
1970 1794.1893 -2081.8044 -2081.8044 13158.888 -13158.888
1980 1738.6963 -2078.1365 -2078.1365 13727.302 -13727.302
1990 1824.1331 -2083.7259 -2083.7259 13351.028 -13351.028
2000 1875.6223 -2087.1004 -2087.1004 14128.318 -14128.318
Loop time of 0.404516 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
2000 1875.6223 -2087.1004 -2087.1004 14128.318 -14128.318
2010 1875.6223 -2212.6102 -2212.6102 9440.4667 -9440.4667
2017 1875.6223 -2213.2678 -2213.2678 9489.5509 -9489.5509
Loop time of 0.0758059 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2000 1875.6223 -2082.3657 -2082.3657 14371.936 -14371.936
2010 1863.3848 -2081.6305 -2081.6305 14137.879 -14137.879
2020 1823.8348 -2079.1568 -2079.1568 14581.206 -14581.206
2030 1891.2177 -2083.7802 -2083.7802 13632.244 -13632.244
2040 1888.5892 -2083.8873 -2083.8873 12947.772 -12947.772
2050 1745.1008 -2074.739 -2074.739 12704.904 -12704.904
2060 1808.2804 -2079.168 -2079.168 11892.452 -11892.452
2070 1885.7471 -2084.5453 -2084.5453 11809.143 -11809.143
2080 1779.6156 -2077.8631 -2077.8631 11640.232 -11640.232
2090 1750.945 -2076.2547 -2076.2547 12031.071 -12031.071
2100 1794.9223 -2079.3746 -2079.3746 12304.148 -12304.148
Loop time of 0.40554 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
2100 1794.9223 -2079.3746 -2079.3746 12304.148 -12304.148
2110 1794.9223 -2212.0814 -2212.0814 8851.1917 -8851.1917
2119 1794.9223 -2213.2608 -2213.2608 8945.4343 -8945.4343
Loop time of 0.086385 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2100 1794.9223 -2079.3746 -2079.3746 12304.148 -12304.148
2110 1770.9307 -2081.7643 -2081.7643 11935.093 -11935.093
2120 1805.9402 -2082.3105 -2082.3105 12146.421 -12146.421
2130 1814.941 -2083.4486 -2083.4486 12170.33 -12170.33
2140 1774.932 -2081.9524 -2081.9524 12324.175 -12324.175
2150 1750.4493 -2078.8005 -2078.8005 12383.084 -12383.084
2160 1862.5585 -2083.0393 -2083.0393 12963.456 -12963.456
2170 1877.7522 -2088.3529 -2088.3529 12562.94 -12562.94
2180 1792.7301 -2088.1007 -2088.1007 12233.811 -12233.811
2190 1796.2436 -2088.1058 -2088.1058 11996.667 -11996.667
2200 1702.869 -2081.935 -2081.935 12612.421 -12612.421
Loop time of 0.408067 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2100 1702.869 -2081.935 -2081.935 12612.421 -12612.421
2110 1768.0645 -2086.389 -2086.389 12423.817 -12423.817
2120 1822.4556 -2090.1048 -2090.1048 12856.669 -12856.669
2130 1721.3639 -2083.5555 -2083.5555 13117.293 -13117.293
2140 1758.9779 -2086.1041 -2086.1041 12233.721 -12233.721
2150 1764.1126 -2086.4415 -2086.4415 12611.148 -12611.148
2160 1761.8851 -2086.2416 -2086.2416 13353.893 -13353.893
2170 1853.0538 -2092.1687 -2092.1687 13373.876 -13373.876
2180 1825.3151 -2090.2911 -2090.2911 12972.295 -12972.295
2190 1685.3026 -2081.0074 -2081.0074 12882.814 -12882.814
2200 1752.8571 -2085.318 -2085.318 12591.268 -12591.268
Loop time of 0.405854 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
2200 1752.8571 -2085.318 -2085.318 12591.268 -12591.268
2210 1752.8571 -2212.7341 -2212.7341 8605.4047 -8605.4047
2217 1752.8571 -2213.302 -2213.302 8652.488 -8652.488
Loop time of 0.0785999 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2200 1752.8571 -2085.318 -2085.318 12591.268 -12591.268
2210 1779.2478 -2086.7885 -2086.7885 12113.609 -12113.609
2220 1710.7964 -2081.9184 -2081.9184 13111.96 -13111.96
2230 1742.5481 -2083.5054 -2083.5054 13337.588 -13337.588
2240 1850.4834 -2089.933 -2089.933 13255.347 -13255.347
2250 1822.5058 -2087.2973 -2087.2973 14030.605 -14030.605
2260 1795.382 -2084.6518 -2084.6518 13937.739 -13937.739
2270 1850.1956 -2087.2779 -2087.2779 13852.307 -13852.307
2280 1861.798 -2086.9674 -2086.9674 12871.039 -12871.039
2290 1754.4149 -2078.7712 -2078.7712 12563.477 -12563.477
2300 1816.0391 -2081.6476 -2081.6476 12121.165 -12121.165
Loop time of 0.406008 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
2300 1816.0391 -2081.6476 -2081.6476 12121.165 -12121.165
2310 1816.0391 -2212.389 -2212.389 9012.0817 -9012.0817
2318 1816.0391 -2213.2966 -2213.2966 9084.2731 -9084.2731
Loop time of 0.0787659 on 1 procs for 18 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2300 1816.0391 -2081.6476 -2081.6476 12121.165 -12121.165
2310 1807.5977 -2079.789 -2079.789 12627.061 -12627.061
2320 1754.9659 -2075.0334 -2075.0334 13297.92 -13297.92
2330 1857.059 -2080.4664 -2080.4664 13304.091 -13304.091
2340 1864.2842 -2079.7056 -2079.7056 13299.336 -13299.336
2350 1823.2192 -2075.9527 -2075.9527 12839.82 -12839.82
2360 1851.3392 -2076.9129 -2076.9129 12767.396 -12767.396
2370 1908.4868 -2079.934 -2079.934 12786.426 -12786.426
2380 1863.8039 -2076.4309 -2076.4309 13352.386 -13352.386
2390 1871.309 -2076.5356 -2076.5356 12956.198 -12956.198
2400 1912.3544 -2078.9881 -2078.9881 14073.646 -14073.646
Loop time of 0.408975 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
2400 1912.3544 -2078.9881 -2078.9881 14073.646 -14073.646
2410 1912.3544 -2212.592 -2212.592 9710.6134 -9710.6134
2417 1912.3544 -2213.2563 -2213.2563 9743.6799 -9743.6799
Loop time of 0.077888 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2400 1912.3544 -2078.9881 -2078.9881 14073.646 -14073.646
2410 1881.5161 -2076.8517 -2076.8517 14118.498 -14118.498
2420 1891.0742 -2077.5063 -2077.5063 13887.111 -13887.111
2430 1941.233 -2080.9784 -2080.9784 13245.499 -13245.499
2440 1846.298 -2075.024 -2075.024 12829.52 -12829.52
2450 1775.1755 -2070.6692 -2070.6692 13170.099 -13170.099
2460 1830.4106 -2074.6259 -2074.6259 11560.178 -11560.178
2470 1866.5693 -2077.3433 -2077.3433 11346.064 -11346.064
2480 1868.0018 -2077.8519 -2077.8519 12589.972 -12589.972
2490 1835.6508 -2076.1969 -2076.1969 14826.183 -14826.183
2500 1864.706 -2078.63 -2078.63 14939.021 -14939.021
Loop time of 0.408121 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
2500 1864.706 -2078.63 -2078.63 14939.021 -14939.021
2510 1864.706 -2212.3043 -2212.3043 9331.2292 -9331.2292
2519 1864.706 -2213.2656 -2213.2656 9417.8882 -9417.8882
Loop time of 0.0833199 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2500 1864.706 -2078.63 -2078.63 14939.021 -14939.021
2510 1918.2373 -2082.7789 -2082.7789 14794.84 -14794.84
2520 1922.2338 -2083.7886 -2083.7886 14695.229 -14695.229
2530 1956.7295 -2087.0073 -2087.0073 14461.827 -14461.827
2540 1809.0457 -2078.2983 -2078.2983 13536.66 -13536.66
2550 1790.8005 -2078.0672 -2078.0672 11566.409 -11566.409
2560 1792.4323 -2079.0626 -2079.0626 10519.004 -10519.004
2570 1779.6871 -2079.0305 -2079.0305 9918.1289 -9918.1289
2580 1727.9374 -2076.3015 -2076.3015 10241.806 -10241.806
2590 1745.4427 -2077.9951 -2077.9951 10742.094 -10742.094
2600 1789.6246 -2081.3465 -2081.3465 11914.23 -11914.23
Loop time of 0.404043 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
2600 1789.6246 -2081.3465 -2081.3465 11914.23 -11914.23
2610 1789.6246 -2212.3387 -2212.3387 8891.2482 -8891.2482
2620 1789.6246 -2213.2916 -2213.2916 8902.2218 -8902.2218
Loop time of 0.0958359 on 1 procs for 20 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2600 1789.6246 -2081.3465 -2081.3465 11914.23 -11914.23
2610 1818.4769 -2083.641 -2083.641 12992.001 -12992.001
2620 1809.3724 -2083.4183 -2083.4183 13415.388 -13415.388
2630 1810.2802 -2083.8469 -2083.8469 13084.442 -13084.442
2640 1814.6263 -2084.481 -2084.481 12267.09 -12267.09
2650 1840.4458 -2086.5441 -2086.5441 12805.896 -12805.896
2660 1843.1028 -2087.1113 -2087.1113 13413.162 -13413.162
2670 1790.6571 -2084.0566 -2084.0566 13296.916 -13296.916
2680 1824.9339 -2086.7126 -2086.7126 13122.618 -13122.618
2690 1831.438 -2087.5581 -2087.5581 12403.512 -12403.512
2700 1720.2717 -2080.6258 -2080.6258 11791.205 -11791.205
Loop time of 0.4042 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
2700 1720.2717 -2080.6258 -2080.6258 11791.205 -11791.205
2710 1720.2717 -2212.4764 -2212.4764 8345.5642 -8345.5642
2716 1720.2717 -2213.2722 -2213.2722 8426.366 -8426.366
Loop time of 0.0714111 on 1 procs for 16 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2700 1720.2717 -2080.6258 -2080.6258 11791.205 -11791.205
2710 1727.8209 -2081.4289 -2081.4289 11603.864 -11603.864
2720 1771.5263 -2084.5206 -2084.5206 11771.4 -11771.4
2730 1772.1747 -2084.7381 -2084.7381 11738.864 -11738.864
2740 1696.0587 -2079.8265 -2079.8265 12083.924 -12083.924
2750 1738.3871 -2082.6261 -2082.6261 11892.052 -11892.052
2760 1810.9101 -2087.332 -2087.332 11878.862 -11878.862
2770 1837.6246 -2089.0181 -2089.0181 12432.927 -12432.927
2780 1850.6756 -2089.8584 -2089.8584 12948.812 -12948.812
2790 1803.0945 -2086.7559 -2086.7559 12775.73 -12775.73
2800 1747.6056 -2083.1392 -2083.1392 11938.734 -11938.734
Loop time of 0.406331 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
2800 1747.6056 -2083.1392 -2083.1392 11938.734 -11938.734
2810 1747.6056 -2212.4038 -2212.4038 8589.3408 -8589.3408
2817 1747.6056 -2213.2905 -2213.2905 8614.6513 -8614.6513
Loop time of 0.074816 on 1 procs for 17 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2800 1747.6056 -2083.1392 -2083.1392 11938.734 -11938.734
2810 1710.13 -2080.6404 -2080.6404 11837.207 -11837.207
2820 1768.562 -2084.3704 -2084.3704 11636.631 -11636.631
2830 1772.5841 -2084.4351 -2084.4351 11873.156 -11873.156
2840 1740.411 -2082.0538 -2082.0538 12944.804 -12944.804
2850 1804.8518 -2085.9579 -2085.9579 12431.124 -12431.124
2860 1812.0529 -2086.0263 -2086.0263 12119.631 -12119.631
2870 1800.0096 -2084.7961 -2084.7961 12271.392 -12271.392
2880 1815.2816 -2085.3162 -2085.3162 12031.647 -12031.647
2890 1783.9216 -2082.7148 -2082.7148 11901.648 -11901.648
2900 1775.7404 -2081.557 -2081.557 12506.735 -12506.735
Loop time of 0.4069 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
2900 1775.7404 -2081.557 -2081.557 12506.735 -12506.735
2910 1775.7404 -2212.2609 -2212.2609 8781.2915 -8781.2915
2920 1775.7404 -2213.288 -2213.288 8807.158 -8807.158
2921 1775.7404 -2213.3042 -2213.3042 8810.716 -8810.716
Loop time of 0.102059 on 1 procs for 21 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
2900 1775.7404 -2077.8568 -2077.8568 12099.406 -12099.406
2910 1845.257 -2081.7203 -2081.7203 12700.691 -12700.691
2920 1825.2503 -2079.6047 -2079.6047 12639.37 -12639.37
2930 1890.4987 -2083.0816 -2083.0816 12320.472 -12320.472
2940 1892.9541 -2082.4087 -2082.4087 13256.39 -13256.39
2950 1889.1582 -2081.3899 -2081.3899 12425.626 -12425.626
2960 1833.1926 -2076.9767 -2076.9767 11272.134 -11272.134
2970 1781.7569 -2072.8747 -2072.8747 10624.06 -10624.06
2980 1763.7121 -2070.8935 -2070.8935 11039.008 -11039.008
2990 1882.5403 -2077.8414 -2077.8414 10988.686 -10988.686
3000 1858.1184 -2075.3162 -2075.3162 11614.342 -11614.342
Loop time of 0.407449 on 1 procs for 100 steps with 511 atoms
Memory usage per processor = 4.1509 Mbytes
Step Temp PotEng pe Press press
3000 1858.1184 -2075.3162 -2075.3162 11614.342 -11614.342
3019 1858.1184 -2213.2876 -2213.2876 9373.3499 -9373.3499
Loop time of 0.0867891 on 1 procs for 19 steps with 511 atoms
Memory usage per processor = 3.46425 Mbytes
Step Temp PotEng pe Press press
3000 1858.1184 -2075.3162 -2075.3162 11614.342 -11614.342
Loop time of 11.7172 on 1 procs for 19 steps with 511 atoms
PRD stats:
Dephase time (%) = 1.60794 (13.7229)
Dynamics time (%) = 8.07962 (68.955)
Quench time (%) = 1.57824 (13.4694)
Other time (%) = 0.253191 (2.16085)
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: 13248 ave 13248 max 13248 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 13248
Ave neighs/atom = 25.9256
Neighbor list builds = 95
Dangerous builds = 0