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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1395 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2008-01-18 21:48:26 +00:00
parent cd1297d507
commit fd0e404679
64 changed files with 2644 additions and 2937 deletions
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30
examples/indent/log.indent.5Oct07.linux.1 → examples/indent/log.indent.22Jan08.linux.1
View File

@ -1,4 +1,4 @@
LAMMPS (5 Oct 2007)
LAMMPS (22 Jan 2008)
# 2d indenter simulation
dimension 2
@ -58,7 +58,7 @@ thermo_modify temp new
dump 1 all atom 250 dump.indent
run 30000
Memory usage per processor = 1.33768 Mbytes
Memory usage per processor = 1.681 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0.2 -3.1727576 0 -3.0020433 -1.4366826 444.44898
1000 0.11979027 -3.0878285 0 -2.9855789 -0.037115753 440.68307
@ -91,13 +91,13 @@ Step Temp E_pair E_mol TotEng Press Volume
28000 0.12607822 -3.018653 0 -2.9110362 0.80288611 478.81533
29000 0.11485475 -3.0026613 0 -2.9046245 1.0162131 478.56821
30000 0.11957018 -3.007796 0 -2.9057344 1.1519595 473.32666
Loop time of 4.40172 on 1 procs for 30000 steps with 420 atoms
Loop time of 4.36496 on 1 procs for 30000 steps with 420 atoms
Pair time (%) = 3.40278 (77.3056)
Neigh time (%) = 0.0965893 (2.19435)
Comm time (%) = 0.0583093 (1.32469)
Outpt time (%) = 0.0718784 (1.63296)
Other time (%) = 0.772166 (17.5424)
Pair time (%) = 3.38296 (77.5027)
Neigh time (%) = 0.0948896 (2.17389)
Comm time (%) = 0.055548 (1.27259)
Outpt time (%) = 0.071348 (1.63456)
Other time (%) = 0.760214 (17.4163)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -115,7 +115,7 @@ Dangerous builds = 0
unfix 4
run 30000
Memory usage per processor = 1.33785 Mbytes
Memory usage per processor = 1.68117 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
30000 0.11957018 -3.007796 0 -2.9057344 1.1538424 472.55425
31000 0.10960776 -3.0320499 0 -2.9384919 -0.1111492 475.04939
@ -148,13 +148,13 @@ Step Temp E_pair E_mol TotEng Press Volume
58000 0.12467619 -3.0788817 0 -2.9724617 -0.25977738 463.35348
59000 0.1143898 -3.0802997 0 -2.9826599 -0.36709007 463.95776
60000 0.11996036 -3.0850555 0 -2.9826607 -0.43924518 465.21821
Loop time of 4.07843 on 1 procs for 30000 steps with 420 atoms
Loop time of 4.03837 on 1 procs for 30000 steps with 420 atoms
Pair time (%) = 3.36245 (82.4448)
Neigh time (%) = 0.0977137 (2.39587)
Comm time (%) = 0.0594909 (1.45867)
Outpt time (%) = 0.0712936 (1.74807)
Other time (%) = 0.487476 (11.9525)
Pair time (%) = 3.33861 (82.6721)
Neigh time (%) = 0.0961225 (2.38023)
Comm time (%) = 0.0559936 (1.38654)
Outpt time (%) = 0.071291 (1.76534)
Other time (%) = 0.476356 (11.7957)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

30
examples/indent/log.indent.5Oct07.linux.4 → examples/indent/log.indent.22Jan08.linux.4
View File

@ -1,4 +1,4 @@
LAMMPS (5 Oct 2007)
LAMMPS (22 Jan 2008)
# 2d indenter simulation
dimension 2
@ -58,7 +58,7 @@ thermo_modify temp new
dump 1 all atom 250 dump.indent
run 30000
Memory usage per processor = 1.3325 Mbytes
Memory usage per processor = 1.67582 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0.2 -3.1727576 0 -3.0020433 -1.4366826 444.44898
1000 0.11576832 -3.0966334 0 -2.9978168 -0.2046953 441.73683
@ -91,13 +91,13 @@ Step Temp E_pair E_mol TotEng Press Volume
28000 0.1167364 -2.9910191 0 -2.8913762 1.2902722 496.61985
29000 0.1167364 -3.0029616 0 -2.9033188 0.89371934 502.82784
30000 0.1212253 -3.0101062 0 -2.9066317 0.66514457 508.68846
Loop time of 11.5024 on 4 procs for 30000 steps with 420 atoms
Loop time of 14.6334 on 4 procs for 30000 steps with 420 atoms
Pair time (%) = 1.02594 (8.91932)
Neigh time (%) = 0.028943 (0.251626)
Comm time (%) = 8.13088 (70.6885)
Outpt time (%) = 0.108844 (0.94627)
Other time (%) = 2.2078 (19.1943)
Pair time (%) = 1.07639 (7.3557)
Neigh time (%) = 0.0313419 (0.214181)
Comm time (%) = 10.5831 (72.3219)
Outpt time (%) = 0.117674 (0.804145)
Other time (%) = 2.82484 (19.3041)
Nlocal: 105 ave 123 max 86 min
Histogram: 1 1 0 0 0 0 0 0 0 2
@ -115,7 +115,7 @@ Dangerous builds = 0
unfix 4
run 30000
Memory usage per processor = 1.33309 Mbytes
Memory usage per processor = 1.67641 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
30000 0.1212253 -3.0101062 0 -2.9066317 0.66472805 509.0072
31000 0.10753955 -3.0244479 0 -2.9326552 0.014150137 507.50974
@ -148,13 +148,13 @@ Step Temp E_pair E_mol TotEng Press Volume
58000 0.12508397 -3.0730087 0 -2.9662406 -0.24866953 505.02704
59000 0.12079689 -3.0693502 0 -2.9662414 -0.23782258 505.35377
60000 0.1183543 -3.0672642 0 -2.9662403 -0.39709624 507.80337
Loop time of 11.2911 on 4 procs for 30000 steps with 420 atoms
Loop time of 14.8577 on 4 procs for 30000 steps with 420 atoms
Pair time (%) = 1.01793 (9.0153)
Neigh time (%) = 0.0287947 (0.255022)
Comm time (%) = 8.15907 (72.2612)
Outpt time (%) = 0.108452 (0.960512)
Other time (%) = 1.97684 (17.508)
Pair time (%) = 1.05365 (7.09162)
Neigh time (%) = 0.0316316 (0.212898)
Comm time (%) = 10.8588 (73.0857)
Outpt time (%) = 0.117559 (0.791232)
Other time (%) = 2.796 (18.8186)
Nlocal: 105 ave 121 max 84 min
Histogram: 1 0 0 1 0 0 0 0 0 2

100
examples/indent/log.indent.min.5Oct07.linux.1 → examples/indent/log.indent.min.22Jan08.linux.1
View File

@ -1,4 +1,4 @@
LAMMPS (5 Oct 2007)
LAMMPS (22 Jan 2008)
# 2d indenter simulation with minimization instead of dynamics
dimension 2
@ -52,14 +52,14 @@ dump 1 all atom 10 dump.indent
dump_modify 1 scale no
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.79544 Mbytes
Memory usage per processor = 2.13877 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898
10 0 -3.1820434 0 -3.1820434 -1.1317017 440.97368
20 0 -3.1892762 0 -3.1892762 -0.875018 437.63427
30 0 -3.1906231 0 -3.1906231 -0.77012131 437.63427
38 0 -3.1909329 0 -3.1909329 -0.6923326 437.63427
Loop time of 0.02826 on 1 procs for 38 steps with 420 atoms
Loop time of 0.0332251 on 1 procs for 38 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = -3.17276 -3.19093 -3.19093
@ -68,11 +68,11 @@ Minimization stats:
Iterations = 38
Force evaluations = 148
Pair time (%) = 0.022397 (79.2535)
Neigh time (%) = 0.000317097 (1.12207)
Comm time (%) = 0.000261545 (0.925496)
Outpt time (%) = 0.00220203 (7.79205)
Other time (%) = 0.00308228 (10.9069)
Pair time (%) = 0.0271435 (81.6958)
Neigh time (%) = 0.00029707 (0.894113)
Comm time (%) = 0.000262022 (0.788628)
Outpt time (%) = 0.00231719 (6.97422)
Other time (%) = 0.0032053 (9.64723)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -89,7 +89,7 @@ Dangerous builds = 0
fix 4 all indent 5000.0 sphere 10 13.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.79544 Mbytes
Memory usage per processor = 2.13877 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
38 0 -3.1909329 0 -2.1718641 -0.69556621 435.59976
40 0 -3.169091 0 -2.8877594 -0.46675955 435.59973
@ -100,7 +100,7 @@ Step Temp E_pair E_mol TotEng Press Volume
90 0 -3.1811924 0 -3.1805002 -0.14442628 434.68835
100 0 -3.1812635 0 -3.1805822 -0.12227185 434.68835
103 0 -3.1812545 0 -3.180591 -0.12009024 434.68835
Loop time of 0.044503 on 1 procs for 65 steps with 420 atoms
Loop time of 0.0514102 on 1 procs for 65 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = -2.17186 -3.18059 -3.18059
@ -109,11 +109,11 @@ Minimization stats:
Iterations = 65
Force evaluations = 211
Pair time (%) = 0.0318415 (71.5492)
Neigh time (%) = 0.000791788 (1.77918)
Comm time (%) = 0.000384092 (0.863071)
Outpt time (%) = 0.00519609 (11.6758)
Other time (%) = 0.00628948 (14.1327)
Pair time (%) = 0.0386546 (75.1885)
Neigh time (%) = 0.000748396 (1.45573)
Comm time (%) = 0.000388145 (0.754997)
Outpt time (%) = 0.0052855 (10.281)
Other time (%) = 0.00633359 (12.3197)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -130,7 +130,7 @@ Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 12.5 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.79544 Mbytes
Memory usage per processor = 2.13877 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
103 0 -3.1812545 0 -0.21951029 -0.1202861 433.98055
110 0 -2.9284097 0 -2.6466557 2.0617709 433.9793
@ -142,7 +142,7 @@ Step Temp E_pair E_mol TotEng Press Volume
170 0 -3.1041785 0 -3.0969724 1.3941622 431.60915
180 0 -3.1042622 0 -3.0971039 1.4149115 431.60915
186 0 -3.1042077 0 -3.0971259 1.4187834 431.60915
Loop time of 0.058598 on 1 procs for 83 steps with 420 atoms
Loop time of 0.0678358 on 1 procs for 83 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = -0.21951 -3.09712 -3.09713
@ -151,11 +151,11 @@ Minimization stats:
Iterations = 83
Force evaluations = 279
Pair time (%) = 0.0423591 (72.2876)
Neigh time (%) = 0.00171804 (2.93191)
Comm time (%) = 0.000575542 (0.982187)
Outpt time (%) = 0.0058341 (9.95614)
Other time (%) = 0.00811124 (13.8422)
Pair time (%) = 0.0514042 (75.7774)
Neigh time (%) = 0.00167418 (2.46798)
Comm time (%) = 0.000550032 (0.810828)
Outpt time (%) = 0.00602508 (8.88185)
Other time (%) = 0.00818229 (12.0619)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -172,7 +172,7 @@ Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 12.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.79544 Mbytes
Memory usage per processor = 2.13877 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
186 0 -3.1042077 0 1.9876467 1.4209266 430.95816
190 0 -2.7684954 0 -1.1554028 4.1104961 430.51479
@ -192,7 +192,7 @@ Step Temp E_pair E_mol TotEng Press Volume
330 0 -3.0359691 0 -3.0280778 2.0154636 456.56027
340 0 -3.0358963 0 -3.0281771 1.9966785 456.56027
350 0 -3.0359324 0 -3.0282261 1.9824739 456.56027
Loop time of 0.122363 on 1 procs for 164 steps with 420 atoms
Loop time of 0.141067 on 1 procs for 164 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = 1.98765 -3.02822 -3.02823
@ -201,11 +201,11 @@ Minimization stats:
Iterations = 164
Force evaluations = 579
Pair time (%) = 0.0892596 (72.9467)
Neigh time (%) = 0.00406837 (3.32484)
Comm time (%) = 0.00120473 (0.984555)
Outpt time (%) = 0.0118067 (9.64895)
Other time (%) = 0.0160234 (13.095)
Pair time (%) = 0.107919 (76.5017)
Neigh time (%) = 0.00395179 (2.80135)
Comm time (%) = 0.00117111 (0.830181)
Outpt time (%) = 0.0119934 (8.50192)
Other time (%) = 0.016032 (11.3648)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -222,7 +222,7 @@ Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 11.4 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.79544 Mbytes
Memory usage per processor = 2.13877 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
350 0 -3.0359324 0 6.9766773 1.9786928 457.43272
360 0 -2.335093 0 -1.5707757 7.5510257 457.43998
@ -253,7 +253,7 @@ Step Temp E_pair E_mol TotEng Press Volume
610 0 -3.047406 0 -3.0381862 1.4944371 489.9176
620 0 -3.0502537 0 -3.0405998 1.4555164 491.15806
625 0 -3.0521001 0 -3.0423852 1.4492467 491.59747
Loop time of 0.210036 on 1 procs for 275 steps with 420 atoms
Loop time of 0.242592 on 1 procs for 275 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = 6.97668 -3.04203 -3.04239
@ -262,11 +262,11 @@ Minimization stats:
Iterations = 275
Force evaluations = 1002
Pair time (%) = 0.153758 (73.2053)
Neigh time (%) = 0.00713706 (3.39802)
Comm time (%) = 0.00219703 (1.04602)
Outpt time (%) = 0.019803 (9.4284)
Other time (%) = 0.0271413 (12.9222)
Pair time (%) = 0.185928 (76.6423)
Neigh time (%) = 0.0070498 (2.90603)
Comm time (%) = 0.00214314 (0.883435)
Outpt time (%) = 0.0202661 (8.35396)
Other time (%) = 0.027205 (11.2143)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -283,7 +283,7 @@ Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 11.2 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.79553 Mbytes
Memory usage per processor = 2.13885 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
625 0 -3.0521001 0 -2.6498801 1.4488549 491.7304
630 0 -2.9718737 0 -2.9110758 2.2436261 491.72959
@ -299,7 +299,7 @@ Step Temp E_pair E_mol TotEng Press Volume
730 0 -3.0036556 0 -2.9876211 2.3088756 489.42967
740 0 -3.0038433 0 -2.9876825 2.3055494 489.42967
743 0 -3.0038605 0 -2.9876906 2.3053223 489.42967
Loop time of 0.082577 on 1 procs for 118 steps with 420 atoms
Loop time of 0.0952809 on 1 procs for 118 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = -2.64988 -2.98769 -2.98769
@ -308,11 +308,11 @@ Minimization stats:
Iterations = 118
Force evaluations = 392
Pair time (%) = 0.0599332 (72.5786)
Neigh time (%) = 0.00177789 (2.15301)
Comm time (%) = 0.00079608 (0.964045)
Outpt time (%) = 0.00881863 (10.6793)
Other time (%) = 0.0112512 (13.6251)
Pair time (%) = 0.072511 (76.1023)
Neigh time (%) = 0.0017426 (1.82891)
Comm time (%) = 0.000789404 (0.828502)
Outpt time (%) = 0.00900126 (9.44707)
Other time (%) = 0.0112367 (11.7932)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -329,7 +329,7 @@ Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 11.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.79553 Mbytes
Memory usage per processor = 2.13885 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
743 0 -3.0038605 0 -2.4096618 2.3078479 488.89405
750 0 -2.8899993 0 -2.8291939 3.4288679 488.89459
@ -354,7 +354,7 @@ Step Temp E_pair E_mol TotEng Press Volume
940 0 -3.0750618 0 -3.066135 1.3077775 516.24534
950 0 -3.075108 0 -3.066207 1.3119176 516.24534
953 0 -3.0751175 0 -3.0662144 1.3125012 516.24534
Loop time of 0.157222 on 1 procs for 210 steps with 420 atoms
Loop time of 0.181291 on 1 procs for 210 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = -2.40966 -3.06621 -3.06621
@ -363,11 +363,11 @@ Minimization stats:
Iterations = 210
Force evaluations = 750
Pair time (%) = 0.113847 (72.4119)
Neigh time (%) = 0.00553775 (3.52225)
Comm time (%) = 0.00167227 (1.06363)
Outpt time (%) = 0.0154352 (9.81747)
Other time (%) = 0.0207293 (13.1847)
Pair time (%) = 0.13778 (75.9992)
Neigh time (%) = 0.00535512 (2.95388)
Comm time (%) = 0.00162768 (0.897829)
Outpt time (%) = 0.0157762 (8.70211)
Other time (%) = 0.0207524 (11.447)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

100
examples/indent/log.indent.min.5Oct07.linux.4 → examples/indent/log.indent.min.22Jan08.linux.4
View File

@ -1,4 +1,4 @@
LAMMPS (5 Oct 2007)
LAMMPS (22 Jan 2008)
# 2d indenter simulation with minimization instead of dynamics
dimension 2
@ -52,14 +52,14 @@ dump 1 all atom 10 dump.indent
dump_modify 1 scale no
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.79026 Mbytes
Memory usage per processor = 2.13359 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898
10 0 -3.1820434 0 -3.1820434 -1.1317017 440.97368
20 0 -3.1892762 0 -3.1892762 -0.875018 437.63427
30 0 -3.1906231 0 -3.1906231 -0.77012131 437.63427
38 0 -3.1909329 0 -3.1909329 -0.6923326 437.63427
Loop time of 0.094756 on 4 procs for 38 steps with 420 atoms
Loop time of 0.116816 on 4 procs for 38 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = -3.17276 -3.19093 -3.19093
@ -68,11 +68,11 @@ Minimization stats:
Iterations = 38
Force evaluations = 148
Pair time (%) = 0.00653839 (6.90024)
Neigh time (%) = 0.000114501 (0.120837)
Comm time (%) = 0.0441855 (46.6308)
Outpt time (%) = 0.00459665 (4.85104)
Other time (%) = 0.0393209 (41.497)
Pair time (%) = 0.00820065 (7.02014)
Neigh time (%) = 9.92417e-05 (0.0849556)
Comm time (%) = 0.052792 (45.1924)
Outpt time (%) = 0.00496787 (4.25273)
Other time (%) = 0.0507563 (43.4498)
Nlocal: 105 ave 110 max 100 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -89,7 +89,7 @@ Dangerous builds = 0
fix 4 all indent 5000.0 sphere 10 13.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.79026 Mbytes
Memory usage per processor = 2.13359 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
38 0 -3.1909329 0 -2.1718641 -0.69556621 435.59976
40 0 -3.169091 0 -2.8877594 -0.46675955 435.59973
@ -100,7 +100,7 @@ Step Temp E_pair E_mol TotEng Press Volume
90 0 -3.1811924 0 -3.1805002 -0.14442628 434.68835
100 0 -3.1812635 0 -3.1805822 -0.12227185 434.68835
103 0 -3.1812545 0 -3.180591 -0.12009024 434.68835
Loop time of 0.153263 on 4 procs for 65 steps with 420 atoms
Loop time of 0.196576 on 4 procs for 65 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = -2.17186 -3.18059 -3.18059
@ -109,11 +109,11 @@ Minimization stats:
Iterations = 65
Force evaluations = 211
Pair time (%) = 0.00942087 (6.14687)
Neigh time (%) = 0.000219643 (0.143311)
Comm time (%) = 0.0622451 (40.6132)
Outpt time (%) = 0.0109102 (7.11862)
Other time (%) = 0.0704672 (45.978)
Pair time (%) = 0.0115743 (5.88792)
Neigh time (%) = 0.000268996 (0.13684)
Comm time (%) = 0.0783743 (39.8696)
Outpt time (%) = 0.0115461 (5.87361)
Other time (%) = 0.0948128 (48.232)
Nlocal: 105 ave 112 max 100 min
Histogram: 2 0 0 0 0 0 1 0 0 1
@ -130,7 +130,7 @@ Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 12.5 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.79034 Mbytes
Memory usage per processor = 2.13366 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
103 0 -3.1812545 0 -0.21951029 -0.1202861 433.98055
110 0 -2.9284097 0 -2.6466557 2.0617709 433.9793
@ -142,7 +142,7 @@ Step Temp E_pair E_mol TotEng Press Volume
170 0 -3.1041785 0 -3.0969724 1.3941622 431.60915
180 0 -3.1042622 0 -3.0971039 1.4149115 431.60915
186 0 -3.1042077 0 -3.0971259 1.4187834 431.60915
Loop time of 0.202414 on 4 procs for 83 steps with 420 atoms
Loop time of 0.257513 on 4 procs for 83 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = -0.21951 -3.09712 -3.09713
@ -151,11 +151,11 @@ Minimization stats:
Iterations = 83
Force evaluations = 279
Pair time (%) = 0.0123953 (6.12371)
Neigh time (%) = 0.00048691 (0.240551)
Comm time (%) = 0.0834513 (41.2279)
Outpt time (%) = 0.0124102 (6.13107)
Other time (%) = 0.0936707 (46.2767)
Pair time (%) = 0.0152845 (5.93545)
Neigh time (%) = 0.0005458 (0.211951)
Comm time (%) = 0.105214 (40.8577)
Outpt time (%) = 0.0132536 (5.14678)
Other time (%) = 0.123215 (47.8481)
Nlocal: 105 ave 110 max 99 min
Histogram: 1 1 0 0 0 0 0 0 0 2
@ -172,7 +172,7 @@ Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 12.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.79034 Mbytes
Memory usage per processor = 2.13366 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
186 0 -3.1042077 0 1.9876467 1.4209266 430.95816
190 0 -2.7684954 0 -1.1554028 4.1104961 430.51479
@ -192,7 +192,7 @@ Step Temp E_pair E_mol TotEng Press Volume
330 0 -3.0359691 0 -3.0280778 2.0154636 456.56027
340 0 -3.0358963 0 -3.0281771 1.9966785 456.56027
350 0 -3.0359324 0 -3.0282261 1.9824739 456.56027
Loop time of 0.391929 on 4 procs for 164 steps with 420 atoms
Loop time of 0.532273 on 4 procs for 164 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = 1.98765 -3.02822 -3.02823
@ -201,11 +201,11 @@ Minimization stats:
Iterations = 164
Force evaluations = 579
Pair time (%) = 0.0248877 (6.35006)
Neigh time (%) = 0.00115705 (0.295218)
Comm time (%) = 0.164186 (41.8918)
Outpt time (%) = 0.0245425 (6.26196)
Other time (%) = 0.177156 (45.201)
Pair time (%) = 0.0322834 (6.06519)
Neigh time (%) = 0.00126213 (0.23712)
Comm time (%) = 0.218928 (41.1307)
Outpt time (%) = 0.0269612 (5.0653)
Other time (%) = 0.252839 (47.5017)
Nlocal: 105 ave 110 max 100 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -222,7 +222,7 @@ Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 11.4 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.79038 Mbytes
Memory usage per processor = 2.1337 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
350 0 -3.0359324 0 6.9766773 1.9786928 457.43272
360 0 -2.335093 0 -1.5707757 7.5510255 457.43998
@ -253,7 +253,7 @@ Step Temp E_pair E_mol TotEng Press Volume
610 0 -3.0467598 0 -3.0376733 1.5248062 489.47103
620 0 -3.0478594 0 -3.0383087 1.4861327 491.72302
630 0 -3.049164 0 -3.0394832 1.4414188 492.07812
Loop time of 0.674521 on 4 procs for 280 steps with 420 atoms
Loop time of 0.908247 on 4 procs for 280 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = 6.97668 -3.03933 -3.03948
@ -262,11 +262,11 @@ Minimization stats:
Iterations = 280
Force evaluations = 1001
Pair time (%) = 0.0431358 (6.39503)
Neigh time (%) = 0.00209999 (0.311331)
Comm time (%) = 0.280983 (41.6567)
Outpt time (%) = 0.0425317 (6.30547)
Other time (%) = 0.30577 (45.3314)
Pair time (%) = 0.0553258 (6.0915)
Neigh time (%) = 0.00230616 (0.253914)
Comm time (%) = 0.37568 (41.3632)
Outpt time (%) = 0.0444704 (4.89629)
Other time (%) = 0.430465 (47.3951)
Nlocal: 105 ave 121 max 91 min
Histogram: 2 0 0 0 0 0 0 0 1 1
@ -283,7 +283,7 @@ Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 11.2 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.79085 Mbytes
Memory usage per processor = 2.13417 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
630 0 -3.049164 0 -2.6055395 1.4407137 492.31894
640 0 -2.9649975 0 -2.9343234 2.3582078 492.33219
@ -301,7 +301,7 @@ Step Temp E_pair E_mol TotEng Press Volume
760 0 -3.0045102 0 -2.9884423 2.311861 488.51868
770 0 -3.0045801 0 -2.9885408 2.3084529 488.51868
777 0 -3.0047746 0 -2.9886028 2.3027508 488.51868
Loop time of 0.344638 on 4 procs for 147 steps with 420 atoms
Loop time of 0.455153 on 4 procs for 147 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = -2.60554 -2.9886 -2.9886
@ -310,11 +310,11 @@ Minimization stats:
Iterations = 147
Force evaluations = 497
Pair time (%) = 0.0215644 (6.25711)
Neigh time (%) = 0.000649095 (0.188341)
Comm time (%) = 0.137008 (39.7542)
Outpt time (%) = 0.0195079 (5.66042)
Other time (%) = 0.165909 (48.1399)
Pair time (%) = 0.0273476 (6.00845)
Neigh time (%) = 0.00065726 (0.144404)
Comm time (%) = 0.185723 (40.8046)
Outpt time (%) = 0.0233747 (5.13558)
Other time (%) = 0.21805 (47.907)
Nlocal: 105 ave 121 max 88 min
Histogram: 1 1 0 0 0 0 0 0 1 1
@ -331,7 +331,7 @@ Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 11.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.79085 Mbytes
Memory usage per processor = 2.13417 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
777 0 -3.0047746 0 -2.4275389 2.30245 488.58251
780 0 -2.8947662 0 -2.7648906 3.2760992 488.58313
@ -356,7 +356,7 @@ Step Temp E_pair E_mol TotEng Press Volume
970 0 -3.0750994 0 -3.0660707 1.3073068 516.11446
980 0 -3.0751645 0 -3.0661973 1.3050625 516.11446
985 0 -3.0751453 0 -3.0662144 1.3067705 516.11446
Loop time of 0.52644 on 4 procs for 208 steps with 420 atoms
Loop time of 0.708511 on 4 procs for 208 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = -2.42754 -3.06621 -3.06621
@ -365,11 +365,11 @@ Minimization stats:
Iterations = 208
Force evaluations = 766
Pair time (%) = 0.032939 (6.25692)
Neigh time (%) = 0.00182986 (0.347592)
Comm time (%) = 0.208423 (39.5911)
Outpt time (%) = 0.0287147 (5.45451)
Other time (%) = 0.254533 (48.3499)
Pair time (%) = 0.0414512 (5.85046)
Neigh time (%) = 0.00191033 (0.269626)
Comm time (%) = 0.294369 (41.5476)
Outpt time (%) = 0.0348218 (4.91479)
Other time (%) = 0.335958 (47.4175)
Nlocal: 105 ave 128 max 80 min
Histogram: 1 1 0 0 0 0 0 0 0 2