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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3691 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-01-14 23:33:28 +00:00
parent 4a63d33e56
commit 2e51680815
90 changed files with 5491 additions and 5479 deletions
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16
examples/meam/log.meam.7Jul09.linux.1 → examples/meam/log.meam.15Jan10.linux.1
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LAMMPS (7 Jul 2009)
LAMMPS (15 Jan 2010)
# Test of MEAM potential for SiC system
units metal
@ -24,7 +24,7 @@ timestep 0.001
dump 1 all atom 10 dump.meam
run 100
Memory usage per processor = 4.62954 Mbytes
Memory usage per processor = 4.86135 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -636.93784 0 -636.93784 -76401.859
10 1777.5718 -666.27518 0 -637.0945 -150596.32
@ -37,13 +37,13 @@ Step Temp E_pair E_mol TotEng Press
80 2111.2748 -671.75001 0 -637.09124 -100964.78
90 2087.3167 -671.34241 0 -637.07694 -95316.087
100 1990.2171 -669.74712 0 -637.07564 -97755.737
Loop time of 0.127235 on 1 procs for 100 steps with 128 atoms
Loop time of 0.130343 on 1 procs for 100 steps with 128 atoms
Pair time (%) = 0.12008 (94.3768)
Neigh time (%) = 0.00324059 (2.54693)
Comm time (%) = 0.000875473 (0.688076)
Outpt time (%) = 0.00230289 (1.80995)
Other time (%) = 0.00073576 (0.578269)
Pair time (%) = 0.123379 (94.6574)
Neigh time (%) = 0.0032115 (2.46388)
Comm time (%) = 0.000798941 (0.612952)
Outpt time (%) = 0.00224972 (1.726)
Other time (%) = 0.000703573 (0.539785)
Nlocal: 128 ave 128 max 128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

16
examples/meam/log.meam.7Jul09.linux.4 → examples/meam/log.meam.15Jan10.linux.4
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@ -1,4 +1,4 @@
LAMMPS (7 Jul 2009)
LAMMPS (15 Jan 2010)
# Test of MEAM potential for SiC system
units metal
@ -24,7 +24,7 @@ timestep 0.001
dump 1 all atom 10 dump.meam
run 100
Memory usage per processor = 4.51984 Mbytes
Memory usage per processor = 4.74952 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -636.93784 0 -636.93784 -76401.859
10 1777.5718 -666.27518 0 -637.0945 -150596.32
@ -37,13 +37,13 @@ Step Temp E_pair E_mol TotEng Press
80 2111.2748 -671.75001 0 -637.09124 -100964.78
90 2087.3167 -671.34241 0 -637.07694 -95316.087
100 1990.2171 -669.74712 0 -637.07564 -97755.737
Loop time of 0.137805 on 4 procs for 100 steps with 128 atoms
Loop time of 0.143039 on 4 procs for 100 steps with 128 atoms
Pair time (%) = 0.0930883 (67.5506)
Neigh time (%) = 0.000941992 (0.683567)
Comm time (%) = 0.0337344 (24.4797)
Outpt time (%) = 0.00876385 (6.35959)
Other time (%) = 0.00127679 (0.926518)
Pair time (%) = 0.099452 (69.528)
Neigh time (%) = 0.000920415 (0.643472)
Comm time (%) = 0.032838 (22.9574)
Outpt time (%) = 0.00846124 (5.91534)
Other time (%) = 0.00136715 (0.955791)
Nlocal: 32 ave 35 max 29 min
Histogram: 1 0 0 1 0 0 1 0 0 1

78
examples/meam/log.meam.shear.7Jul09.linux.1 → examples/meam/log.meam.shear.15Jan10.linux.1
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LAMMPS (7 Jul 2009)
LAMMPS (15 Jan 2010)
# 3d metal shear simulation
units metal
@ -63,20 +63,20 @@ thermo_modify temp new3d
timestep 0.001
run 100
Memory usage per processor = 6.09291 Mbytes
Memory usage per processor = 6.3218 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -8232.7767 0 -8179.1466 1387.2089 19539.346
25 222.78953 -8188.1215 0 -8148.2941 9099.4735 19539.346
50 300 -8149.7654 0 -8096.1353 10637.302 19676.681
75 304.80657 -8163.4557 0 -8108.9665 7048.2094 19752.029
100 300 -8173.6884 0 -8120.0584 5954.839 19878.848
Loop time of 2.46315 on 1 procs for 100 steps with 1912 atoms
Loop time of 2.52194 on 1 procs for 100 steps with 1912 atoms
Pair time (%) = 2.42913 (98.6188)
Neigh time (%) = 0.0219939 (0.892917)
Comm time (%) = 0.00260162 (0.105622)
Outpt time (%) = 0.00023222 (0.00942776)
Other time (%) = 0.00919366 (0.373248)
Pair time (%) = 2.48756 (98.6368)
Neigh time (%) = 0.0223494 (0.886197)
Comm time (%) = 0.0025394 (0.100692)
Outpt time (%) = 0.000202894 (0.00804517)
Other time (%) = 0.00928807 (0.368291)
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -107,7 +107,7 @@ thermo_modify temp new2d
reset_timestep 0
run 3000
Memory usage per processor = 6.34243 Mbytes
Memory usage per processor = 6.57132 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300.50853 -8173.6884 0 -8137.8874 4994.9251 19886.554
100 292.0799 -8177.7235 0 -8142.9266 2567.6871 19863.778
@ -121,43 +121,43 @@ Step Temp E_pair E_mol TotEng Press Volume
900 303.87706 -8128.16 0 -8091.9576 4388.821 20631.103
1000 300 -8113.4908 0 -8077.7503 6189.061 20747.117
1100 306.13486 -8097.1731 0 -8060.7018 8908.048 20871.68
1200 309.15672 -8081.8589 0 -8045.0276 10527.674 20988.916
1300 304.48415 -8064.5597 0 -8028.2851 10066.833 21118.364
1200 309.15673 -8081.8589 0 -8045.0276 10527.674 20988.916
1300 304.48416 -8064.5597 0 -8028.2851 10066.832 21118.364
1400 300 -8046.7607 0 -8011.0202 10976.597 21230.714
1500 300 -8041.3546 0 -8005.6141 11944.044 21366.268
1600 309.6032 -8035.2271 0 -7998.3426 11344.41 21522.036
1700 300 -8029.1688 0 -7993.4283 11303.056 21627.406
1800 300 -8034.2227 0 -7998.4823 9636.4113 21728.966
1900 307.85809 -8037.1065 0 -8000.4299 6167.5234 21849.865
2000 307.80945 -8029.9525 0 -7993.2817 3167.2857 22004.862
2100 300 -8032.7568 0 -7997.0163 1297.8408 22098.991
2200 300 -8042.2274 0 -8006.4869 1686.5561 22223.554
2300 309.41797 -8041.3421 0 -8004.4797 3429.6069 22335.905
2400 300 -8035.9622 0 -8000.2218 5397.5468 22461.689
2500 300 -8037.3252 0 -8001.5848 7036.8769 22589.915
2600 299.69899 -8035.7903 0 -8000.0857 9345.3265 22710.815
2700 300 -8037.7061 0 -8001.9657 8732.1782 22834.156
2800 300 -8039.9073 0 -8004.1669 8048.8501 22956.277
2900 300 -8039.6401 0 -8003.8996 7057.3819 23069.849
3000 300 -8038.195 0 -8002.4546 3400.007 23199.297
Loop time of 77.7739 on 1 procs for 3000 steps with 1912 atoms
1500 300 -8041.3545 0 -8005.6141 11944.043 21366.268
1600 309.60362 -8035.2271 0 -7998.3426 11344.441 21522.036
1700 300 -8029.1688 0 -7993.4283 11303.125 21627.406
1800 300 -8034.2214 0 -7998.4809 9637.4925 21728.966
1900 307.8766 -8037.1068 0 -8000.428 6165.8684 21849.865
2000 307.93939 -8029.9415 0 -7993.2552 3171.4159 22004.863
2100 300 -8032.6008 0 -7996.8604 1295.9263 22098.991
2200 300 -8042.3739 0 -8006.6334 1615.3416 22223.554
2300 309.98225 -8040.4009 0 -8003.4713 3571.2277 22340.79
2400 295.53749 -8036.0363 0 -8000.8275 5496.7006 22470.237
2500 300 -8038.9034 0 -8003.163 6990.6617 22588.694
2600 300 -8039.3156 0 -8003.5751 8774.3909 22712.036
2700 300 -8041.8829 0 -8006.1425 8212.4486 22830.493
2800 300 -8041.7538 0 -8006.0133 7007.2322 22956.277
2900 308.45087 -8041.8224 0 -8005.0752 6596.7027 23078.397
3000 304.66557 -8039.5734 0 -8003.2772 3648.991 23201.739
Loop time of 79.181 on 1 procs for 3000 steps with 1912 atoms
Pair time (%) = 76.3842 (98.2131)
Neigh time (%) = 0.941925 (1.21111)
Comm time (%) = 0.0802224 (0.103148)
Outpt time (%) = 0.0902367 (0.116024)
Other time (%) = 0.277363 (0.356627)
Pair time (%) = 77.7697 (98.2176)
Neigh time (%) = 0.960732 (1.21334)
Comm time (%) = 0.0813735 (0.102769)
Outpt time (%) = 0.0907004 (0.114548)
Other time (%) = 0.278505 (0.351732)
Nlocal: 1912 ave 1912 max 1912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1657 ave 1657 max 1657 min
Nghost: 1658 ave 1658 max 1658 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 23426 ave 23426 max 23426 min
Neighs: 23414 ave 23414 max 23414 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 46852 ave 46852 max 46852 min
FullNghs: 46828 ave 46828 max 46828 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 46852
Ave neighs/atom = 24.5042
Neighbor list builds = 221
Total # of neighbors = 46828
Ave neighs/atom = 24.4916
Neighbor list builds = 225
Dangerous builds = 0

84
examples/meam/log.meam.shear.7Jul09.linux.4 → examples/meam/log.meam.shear.15Jan10.linux.4
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@ -1,4 +1,4 @@
LAMMPS (7 Jul 2009)
LAMMPS (15 Jan 2010)
# 3d metal shear simulation
units metal
@ -63,20 +63,20 @@ thermo_modify temp new3d
timestep 0.001
run 100
Memory usage per processor = 5.32801 Mbytes
Memory usage per processor = 5.55689 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 300 -8232.7767 0 -8179.1466 1387.2089 19539.346
25 223.02513 -8188.2962 0 -8148.4267 8998.4716 19539.346
50 300 -8152.0635 0 -8098.4335 10060.658 19678.279
75 308.13652 -8164.4552 0 -8109.3706 6520.8872 19773.8
100 300 -8178.2806 0 -8124.6506 4001.6051 19951.128
Loop time of 0.745548 on 4 procs for 100 steps with 1912 atoms
Loop time of 0.742456 on 4 procs for 100 steps with 1912 atoms
Pair time (%) = 0.695754 (93.3211)
Neigh time (%) = 0.00569916 (0.764425)
Comm time (%) = 0.0341871 (4.5855)
Outpt time (%) = 0.00122154 (0.163844)
Other time (%) = 0.00868666 (1.16514)
Pair time (%) = 0.694711 (93.5693)
Neigh time (%) = 0.00550801 (0.741862)
Comm time (%) = 0.0325479 (4.38381)
Outpt time (%) = 0.00115395 (0.155423)
Other time (%) = 0.00853556 (1.14964)
Nlocal: 478 ave 486 max 469 min
Histogram: 1 0 1 0 0 0 0 0 1 1
@ -107,7 +107,7 @@ thermo_modify temp new2d
reset_timestep 0
run 3000
Memory usage per processor = 5.38726 Mbytes
Memory usage per processor = 5.61614 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 292.28828 -8178.2806 0 -8143.4589 2992.7013 19964.244
100 301.02661 -8174.1628 0 -8138.3 441.39614 19947.951
@ -124,40 +124,40 @@ Step Temp E_pair E_mol TotEng Press Volume
1200 300.37461 -8081.159 0 -8045.3739 9988.7374 20999.907
1300 307.55251 -8065.2275 0 -8028.5873 10516.036 21126.912
1400 303.2639 -8051.2915 0 -8015.1623 11668.072 21235.599
1500 300 -8039.6298 0 -8003.8893 12498.158 21361.383
1600 300 -8032.3339 0 -7996.5935 13558.655 21487.167
1700 300 -8021.6093 0 -7985.8689 13720.955 21608.067
1800 300 -8013.5338 0 -7977.7933 10671.999 21727.745
1900 300 -8014.5802 0 -7978.8398 6968.6003 21849.865
2000 300 -8026.6569 0 -7990.9165 3269.3318 21974.428
2100 300 -8033.1 0 -7997.3596 1537.5367 22102.655
2200 307.34939 -8028.6438 0 -7992.0278 3817.2972 22222.333
2300 300 -8027.8628 0 -7992.1223 3499.1613 22348.117
2400 300 -8035.3356 0 -7999.5951 2942.2954 22465.353
2500 303.62876 -8038.272 0 -8002.0993 1597.5261 22581.367
2600 300 -8036.5107 0 -8000.7702 2079.386 22714.478
2700 303.53313 -8037.4306 0 -8001.2693 1401.19 22832.935
2800 300 -8036.0227 0 -8000.2823 686.67133 22953.834
2900 300 -8033.2512 0 -7997.5108 76.040969 23067.406
3000 300 -8032.7731 0 -7997.0327 -170.54788 23202.96
Loop time of 23.6418 on 4 procs for 3000 steps with 1912 atoms
1500 300 -8039.6298 0 -8003.8893 12498.159 21361.383
1600 300 -8032.3339 0 -7996.5935 13558.654 21487.167
1700 300 -8021.6093 0 -7985.8689 13720.959 21608.067
1800 300 -8013.5338 0 -7977.7933 10671.997 21727.745
1900 300 -8014.5801 0 -7978.8397 6968.6165 21849.865
2000 300 -8026.6564 0 -7990.916 3269.5142 21974.428
2100 300 -8033.104 0 -7997.3635 1537.6968 22102.655
2200 306.76458 -8028.5483 0 -7992.002 3816.212 22221.112
2300 300 -8028.9662 0 -7993.2258 3429.3646 22348.117
2400 300 -8035.5372 0 -7999.7968 2897.9007 22464.131
2500 300 -8039.4612 0 -8003.7208 1164.0875 22581.367
2600 303.83211 -8036.4648 0 -8000.2678 2956.6036 22710.815
2700 300 -8037.9929 0 -8002.2524 3272.0339 22824.387
2800 308.111 -8042.3302 0 -8005.6235 1981.3196 22951.392
2900 300 -8039.5639 0 -8003.8235 2710.0878 23079.619
3000 300 -8038.5652 0 -8002.8248 1297.2939 23190.748
Loop time of 23.6114 on 4 procs for 3000 steps with 1912 atoms
Pair time (%) = 21.9127 (92.6862)
Neigh time (%) = 0.243126 (1.02837)
Comm time (%) = 1.11243 (4.70534)
Outpt time (%) = 0.118819 (0.50258)
Other time (%) = 0.254729 (1.07745)
Pair time (%) = 21.9171 (92.8241)
Neigh time (%) = 0.243594 (1.03168)
Comm time (%) = 1.08764 (4.60641)
Outpt time (%) = 0.118178 (0.500513)
Other time (%) = 0.244932 (1.03734)
Nlocal: 478 ave 516 max 442 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 787.25 ave 825 max 752 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Neighs: 5769.5 ave 6126 max 5446 min
Histogram: 1 0 0 1 0 1 0 0 0 1
FullNghs: 11539 ave 12266 max 10876 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Nlocal: 478 ave 510 max 445 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 786 ave 821 max 750 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 5752.25 ave 6082 max 5380 min
Histogram: 1 0 0 0 1 0 0 1 0 1
FullNghs: 11504.5 ave 12167 max 10785 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Total # of neighbors = 46156
Ave neighs/atom = 24.1402
Neighbor list builds = 222
Total # of neighbors = 46018
Ave neighs/atom = 24.068
Neighbor list builds = 224
Dangerous builds = 0