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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1748 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2008-04-14 22:19:42 +00:00
parent 9f1a69e25a
commit 23b15a6bed
3 changed files with 145 additions and 140 deletions
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18
examples/min/in.min
View File

@ -2,6 +2,7 @@
units lj
dimension 2
boundary s s p
atom_style atomic
lattice sq2 0.8442
@ -13,22 +14,21 @@ mass 1 1.0
velocity all create 5.0 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
pair_coeff 1 1 1.0 1.0
pair_modify shift yes
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
fix 2 all enforce2d
fix 2 all wall/reflect xlo xhi ylo yhi
fix 3 all enforce2d
dump 1 all atom 100 dump.min
dump 1 all atom 50 dump.min
thermo 100
run 1000
run 500
neigh_modify delay 0 every 1 check yes
dump_modify 1 every 5
thermo 5
minimize 0.001 100 1000
min_style cg
minimize 1.0e-16 1.0e-16 2000 20000

125
examples/min/log.min.22Jan08.linux.1
View File

@ -3,6 +3,7 @@ LAMMPS (22 Jan 2008)
units lj
dimension 2
boundary s s p
atom_style atomic
lattice sq2 0.8442
@ -12,97 +13,95 @@ create_box 1 box
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
1 by 1 by 1 processor grid
create_atoms 1 box
Created 800 atoms
Created 841 atoms
mass 1 1.0
velocity all create 5.0 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
pair_coeff 1 1 1.0 1.0
pair_modify shift yes
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
fix 2 all enforce2d
fix 2 all wall/reflect xlo xhi ylo yhi
fix 3 all enforce2d
dump 1 all atom 100 dump.min
dump 1 all atom 50 dump.min
thermo 100
run 1000
Memory usage per processor = 1.70423 Mbytes
Step Temp E_pair E_mol TotEng Press
0 5 -2.6248859 0 2.3657391 5.0164128
100 3.2795145 -0.87336396 0 2.4000015 15.900553
200 3.3074198 -0.9044265 0 2.3967919 15.576341
300 3.3534392 -0.94957004 0 2.3975815 15.391302
400 3.3549454 -0.95021671 0 2.3984381 15.467991
500 3.3505722 -0.9450797 0 2.3992102 15.303768
600 3.3563052 -0.95112664 0 2.3988855 15.316923
700 3.3113296 -0.90709884 0 2.3980221 15.652857
800 3.3089219 -0.90328598 0 2.3994317 15.697982
900 3.3896055 -0.98663361 0 2.3966164 15.174382
1000 3.2558363 -0.85179366 0 2.3979379 15.969928
Loop time of 0.34733 on 1 procs for 1000 steps with 800 atoms
run 500
Memory usage per processor = 1.69054 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 5 -2.3392224 0 2.6518596 5.2514392 947.65505
100 3.3097379 -0.63883378 0 2.6650009 17.070807 943.40014
200 3.3080762 -0.6288886 0 2.6732874 17.04277 941.19268
300 3.3787956 -0.69098843 0 2.6817808 16.831266 939.23341
400 3.3724983 -0.65871066 0 2.7077725 17.321124 935.66558
500 3.2655218 -0.53947527 0 2.7202221 17.961553 933.59779
Loop time of 0.178504 on 1 procs for 500 steps with 841 atoms
Pair time (%) = 0.233341 (67.1814)
Neigh time (%) = 0.0635982 (18.3106)
Comm time (%) = 0.00819516 (2.35948)
Outpt time (%) = 0.0112507 (3.23921)
Other time (%) = 0.0309446 (8.90928)
Pair time (%) = 0.115572 (64.7446)
Neigh time (%) = 0.0305917 (17.1378)
Comm time (%) = 0.000834465 (0.467477)
Outpt time (%) = 0.012027 (6.73768)
Other time (%) = 0.019479 (10.9124)
Nlocal: 800 ave 800 max 800 min
Nlocal: 841 ave 841 max 841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 306 ave 306 max 306 min
Nghost: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7777 ave 7777 max 7777 min
Neighs: 7729 ave 7729 max 7729 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7777
Ave neighs/atom = 9.72125
Neighbor list builds = 203
Total # of neighbors = 7729
Ave neighs/atom = 9.19025
Neighbor list builds = 100
Dangerous builds = 0
neigh_modify delay 0 every 1 check yes
dump_modify 1 every 5
thermo 5
minimize 0.001 100 1000
Memory usage per processor = 2.16199 Mbytes
Step Temp E_pair E_mol TotEng Press
1000 3.2558363 -0.85179366 0 2.3979379 15.969928
1005 3.2558363 -2.4413786 0 0.80835297 5.4982994
1010 3.2558363 -2.6930024 0 0.55672923 3.4763561
1015 3.2558363 -2.7915434 0 0.45818818 2.7004125
1020 3.2558363 -2.8473652 0 0.40236645 2.2710995
1025 3.2558363 -2.8801981 0 0.36953347 2.0454244
1030 3.2558363 -2.9057319 0 0.34399973 1.8826037
1035 3.2558363 -2.9290193 0 0.32071229 1.7428917
1039 3.2558363 -2.9396453 0 0.31008627 1.6662179
Loop time of 0.0738001 on 1 procs for 39 steps with 800 atoms
min_style cg
minimize 1.0e-16 1.0e-16 2000 20000
Memory usage per processor = 2.1483 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
500 3.2655218 -0.53947527 0 2.7202221 17.962424 933.55255
600 3.2655218 -2.7918184 0 0.467879 2.3687829 978.86967
700 3.2655218 -2.8484405 0 0.41125693 2.5617944 970.87845
800 3.2655218 -2.8653234 0 0.39437404 2.8341532 959.29931
900 3.2655218 -2.8709903 0 0.3887071 2.8615917 957.77926
1000 3.2655218 -2.875841 0 0.38385645 2.8424963 962.97893
1100 3.2655218 -2.8773559 0 0.38234149 2.8331831 966.27062
1200 3.2655218 -2.8779916 0 0.38170577 2.8383813 966.23993
1300 3.2655218 -2.877995 0 0.38170241 2.8377343 966.07015
1400 3.2655218 -2.8779951 0 0.38170231 2.8385866 965.76227
1500 3.2655218 -2.8779951 0 0.38170231 2.8358421 966.69888
Loop time of 2.96182 on 1 procs for 1000 steps with 841 atoms
Minimization stats:
E initial, next-to-last, final = -0.851794 -2.93825 -2.93965
Gradient 2-norm init/final= 1901.5 21.4893
Gradient inf-norm init/final= 405.821 7.08876
Iterations = 39
Force evaluations = 158
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-0.5394752732 -2.87799510218 -2.87799510218
Force two-norm initial, final = 2031.66 4.61875e-05
Force max component initial, final = 297.987 7.7681e-06
Final line search alpha, max atom move = 1.40663e-08 1.09269e-13
Iterations, force evaluations = 1000 7616
Pair time (%) = 0.056319 (76.3129)
Neigh time (%) = 0.00313663 (4.25018)
Comm time (%) = 0.000870228 (1.17917)
Outpt time (%) = 0.0078578 (10.6474)
Other time (%) = 0.00561643 (7.61032)
Pair time (%) = 2.67288 (90.2446)
Neigh time (%) = 0.0491631 (1.65989)
Comm time (%) = 0.00455403 (0.153758)
Outpt time (%) = 0.0223653 (0.755121)
Other time (%) = 0.212854 (7.18659)
Nlocal: 800 ave 800 max 800 min
Nlocal: 841 ave 841 max 841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 316 ave 316 max 316 min
Nghost: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 7292 ave 7292 max 7292 min
Neighs: 7067 ave 7067 max 7067 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 7292
Ave neighs/atom = 9.115
Neighbor list builds = 10
Total # of neighbors = 7067
Ave neighs/atom = 8.40309
Neighbor list builds = 159
Dangerous builds = 0

142
examples/min/log.min.22Jan08.linux.4
View File

@ -3,6 +3,7 @@ LAMMPS (22 Jan 2008)
units lj
dimension 2
boundary s s p
atom_style atomic
lattice sq2 0.8442
@ -12,98 +13,103 @@ create_box 1 box
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
2 by 2 by 1 processor grid
create_atoms 1 box
Created 800 atoms
Created 841 atoms
mass 1 1.0
velocity all create 5.0 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
pair_coeff 1 1 1.0 1.0
pair_modify shift yes
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all nve
fix 2 all enforce2d
fix 2 all wall/reflect xlo xhi ylo yhi
fix 3 all enforce2d
dump 1 all atom 100 dump.min
dump 1 all atom 50 dump.min
thermo 100
run 1000
Memory usage per processor = 1.67966 Mbytes
Step Temp E_pair E_mol TotEng Press
0 5 -2.6248859 0 2.3657391 5.0164128
100 3.2795145 -0.87336396 0 2.4000015 15.900553
200 3.3074198 -0.9044265 0 2.3967919 15.576341
300 3.3534392 -0.94957004 0 2.3975815 15.391302
400 3.3549454 -0.95021671 0 2.3984381 15.467991
500 3.3505722 -0.9450797 0 2.3992102 15.303768
600 3.3563053 -0.95112673 0 2.3988855 15.316922
700 3.3113274 -0.90709652 0 2.3980221 15.652869
800 3.3089154 -0.90327917 0 2.399432 15.697984
900 3.3900708 -0.98710468 0 2.3966097 15.171255
1000 3.2386649 -0.83429705 0 2.3982954 16.064297
Loop time of 0.568339 on 4 procs for 1000 steps with 800 atoms
run 500
Memory usage per processor = 1.68047 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 5 -2.3392224 0 2.6518596 5.2514392 947.65505
100 3.3097379 -0.63883378 0 2.6650009 17.070807 943.40014
200 3.3080762 -0.6288886 0 2.6732874 17.04277 941.19268
300 3.3787956 -0.69098843 0 2.6817808 16.831266 939.23341
400 3.3724983 -0.65871066 0 2.7077725 17.321124 935.66558
500 3.2655218 -0.53947532 0 2.7202221 17.961553 933.5978
Loop time of 0.331249 on 4 procs for 500 steps with 841 atoms
Pair time (%) = 0.0688104 (12.1073)
Neigh time (%) = 0.0190786 (3.35691)
Comm time (%) = 0.370314 (65.1573)
Outpt time (%) = 0.0209163 (3.68025)
Other time (%) = 0.0892194 (15.6983)
Pair time (%) = 0.0336406 (10.1557)
Neigh time (%) = 0.00937784 (2.83105)
Comm time (%) = 0.21005 (63.4114)
Outpt time (%) = 0.0165854 (5.00693)
Other time (%) = 0.0615957 (18.595)
Nlocal: 200 ave 204 max 195 min
Nlocal: 210.25 ave 213 max 207 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Nghost: 171.25 ave 178 max 164 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Neighs: 1945.5 ave 2001 max 1885 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Nghost: 80.5 ave 85 max 78 min
Histogram: 1 1 1 0 0 0 0 0 0 1
Neighs: 1932.25 ave 2011 max 1878 min
Histogram: 1 0 1 0 1 0 0 0 0 1
Total # of neighbors = 7782
Ave neighs/atom = 9.7275
Neighbor list builds = 203
Total # of neighbors = 7729
Ave neighs/atom = 9.19025
Neighbor list builds = 100
Dangerous builds = 0
neigh_modify delay 0 every 1 check yes
dump_modify 1 every 5
thermo 5
minimize 0.001 100 1000
Memory usage per processor = 2.13766 Mbytes
Step Temp E_pair E_mol TotEng Press
1000 3.2386649 -0.83429705 0 2.3982954 16.064297
1005 3.2386649 -2.4412202 0 0.79137221 5.4750899
1010 3.2386649 -2.6704653 0 0.56212715 3.6753608
1015 3.2386649 -2.7751731 0 0.45741931 2.8423162
1020 3.2386649 -2.8360277 0 0.39656469 2.3520814
1025 3.2386649 -2.8726943 0 0.35989815 2.0852571
1030 3.2386649 -2.9014961 0 0.33109631 1.9053653
1035 3.2386649 -2.9253961 0 0.30719629 1.7699854
1040 3.2386649 -2.9415382 0 0.2910542 1.6681889
1041 3.2386649 -2.9431408 0 0.28945158 1.6545916
Loop time of 0.137133 on 4 procs for 41 steps with 800 atoms
min_style cg
minimize 1.0e-16 1.0e-16 2000 20000
Memory usage per processor = 2.13823 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
500 3.2655218 -0.53947532 0 2.7202221 17.962423 933.55255
600 3.2655218 -2.7937912 0 0.46590627 2.3734536 977.59412
700 3.2655218 -2.8475351 0 0.41216236 2.6076008 966.90337
800 3.2655218 -2.8642481 0 0.39544933 2.8437164 954.79638
900 3.2655218 -2.8694679 0 0.39022957 2.8748519 952.24201
1000 3.2655218 -2.8750401 0 0.3846573 2.8381948 952.45791
1100 3.2655218 -2.8806997 0 0.37899774 2.8637062 955.32239
1200 3.2655218 -2.8828075 0 0.3768899 2.8570958 959.68528
1300 3.2655218 -2.8924026 0 0.36729488 2.8365883 960.6309
1400 3.2655218 -2.8930364 0 0.36666108 2.8441244 962.40489
1500 3.2655218 -2.9003629 0 0.35933455 2.8254524 962.68407
1600 3.2655218 -2.9070345 0 0.35266293 2.850024 963.46045
1700 3.2655218 -2.9075342 0 0.35216329 2.845873 963.37846
1800 3.2655218 -2.9075376 0 0.35215987 2.842893 964.32817
1900 3.2655218 -2.9075383 0 0.35215916 2.8397901 965.36065
2000 3.2655218 -2.9075383 0 0.35215911 2.8395142 965.44981
2100 3.2655218 -2.9075383 0 0.3521591 2.8436298 964.05174
2200 3.2655218 -2.9075383 0 0.3521591 2.842818 964.32681
2205 3.2655218 -2.9075383 0 0.3521591 2.842818 964.32681
Loop time of 9.216 on 4 procs for 1705 steps with 841 atoms
Minimization stats:
E initial, next-to-last, final = -0.834297 -2.94154 -2.94314
Gradient 2-norm init/final= 1924.77 21.9747
Gradient inf-norm init/final= 400.514 7.66095
Iterations = 41
Force evaluations = 167
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-0.539475324067 -2.90753834001 -2.90753834001
Force two-norm initial, final = 2031.66 2.66327e-05
Force max component initial, final = 297.987 3.89961e-06
Final line search alpha, max atom move = 7.28834e-10 2.84217e-15
Iterations, force evaluations = 1705 13427
Pair time (%) = 0.0175278 (12.7816)
Neigh time (%) = 0.000900388 (0.656581)
Comm time (%) = 0.0535257 (39.0321)
Outpt time (%) = 0.0161285 (11.7612)
Other time (%) = 0.0490503 (35.7685)
Pair time (%) = 1.36367 (14.7968)
Neigh time (%) = 0.031518 (0.341992)
Comm time (%) = 4.829 (52.398)
Outpt time (%) = 0.0586754 (0.636669)
Other time (%) = 2.93313 (31.8265)
Nlocal: 200 ave 201 max 198 min
Nlocal: 210.25 ave 216 max 203 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Nghost: 85 ave 86 max 83 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Neighs: 1762.75 ave 1856 max 1582 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Nghost: 171.25 ave 175 max 170 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Neighs: 1821.5 ave 1854 max 1769 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Total # of neighbors = 7286
Ave neighs/atom = 9.1075
Neighbor list builds = 10
Total # of neighbors = 7051
Ave neighs/atom = 8.38407
Neighbor list builds = 333
Dangerous builds = 0