mirror of https://github.com/lammps/lammps.git
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2966 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
15807776c8
commit
f4cc5550f7
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@ -1,4 +1,4 @@
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LAMMPS (9 Jan 2009)
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LAMMPS (7 Jul 2009)
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# Big colloid particles and small LJ particles
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units lj
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@ -99,13 +99,13 @@ Step Temp E_pair TotEng Press Volume
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48000 1.9900847 0.090683919 2.0785574 1.030267 3828.8677
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49000 1.979942 0.089347932 2.06709 0.89972418 3792.6116
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50000 2.0021028 0.083091671 2.0829699 0.92297934 3745.8376
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Loop time of 13.5143 on 1 procs for 50000 steps with 900 atoms
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Loop time of 13.6269 on 1 procs for 50000 steps with 900 atoms
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Pair time (%) = 7.8538 (58.1148)
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Neigh time (%) = 1.59334 (11.79)
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Comm time (%) = 0.389846 (2.8847)
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Outpt time (%) = 0.347339 (2.57016)
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Other time (%) = 3.32996 (24.6403)
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Pair time (%) = 7.92059 (58.1247)
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Neigh time (%) = 1.62628 (11.9344)
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Comm time (%) = 0.388837 (2.85346)
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Outpt time (%) = 0.345151 (2.53286)
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Other time (%) = 3.34603 (24.5546)
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Nlocal: 900 ave 900 max 900 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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@ -1,4 +1,4 @@
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LAMMPS (9 Jan 2009)
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LAMMPS (7 Jul 2009)
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# Big colloid particles and small LJ particles
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units lj
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@ -99,13 +99,13 @@ Step Temp E_pair TotEng Press Volume
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48000 2.0013981 0.091124246 2.0902986 0.90418126 3813.9809
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49000 1.9609979 0.13424526 2.0930643 1.1125922 3775.5521
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50000 2.0193795 0.069623795 2.0867595 0.97575053 3741.3527
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Loop time of 28.7523 on 4 procs for 50000 steps with 900 atoms
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Loop time of 30.7799 on 4 procs for 50000 steps with 900 atoms
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Pair time (%) = 2.26173 (7.86624)
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Neigh time (%) = 0.434024 (1.50953)
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Comm time (%) = 14.529 (50.5315)
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Outpt time (%) = 0.368947 (1.28319)
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Other time (%) = 11.1586 (38.8095)
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Pair time (%) = 2.2738 (7.38727)
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Neigh time (%) = 0.441996 (1.43599)
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Comm time (%) = 15.8351 (51.4462)
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Outpt time (%) = 0.385077 (1.25107)
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Other time (%) = 11.8439 (38.4795)
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Nlocal: 225 ave 252 max 210 min
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Histogram: 1 1 1 0 0 0 0 0 0 1
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@ -1,4 +1,4 @@
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LAMMPS (9 Jan 2009)
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LAMMPS (7 Jul 2009)
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# 2d LJ crack simulation
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dimension 2
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@ -108,13 +108,13 @@ Step Temp E_pair E_mol TotEng Press Volume
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4600 0.086766447 -3.0437627 0 -2.9634443 -1.0212664 9358.4367
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4800 0.088195149 -3.0328502 0 -2.9512093 -1.0275959 9392.0495
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5000 0.089415266 -3.0228825 0 -2.9401122 -1.0219203 9432.5928
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Loop time of 12.9325 on 1 procs for 5000 steps with 8141 atoms
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Loop time of 12.9851 on 1 procs for 5000 steps with 8141 atoms
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Pair time (%) = 11.0996 (85.8272)
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Neigh time (%) = 0.390668 (3.02083)
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Comm time (%) = 0.00825334 (0.0638187)
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Outpt time (%) = 0.124432 (0.962167)
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Other time (%) = 1.30954 (10.126)
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Pair time (%) = 11.1447 (85.8263)
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Neigh time (%) = 0.393222 (3.02825)
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Comm time (%) = 0.00893497 (0.0688093)
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Outpt time (%) = 0.125727 (0.96824)
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Other time (%) = 1.31259 (10.1084)
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Nlocal: 8141 ave 8141 max 8141 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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@ -1,4 +1,4 @@
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LAMMPS (9 Jan 2009)
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LAMMPS (7 Jul 2009)
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# 2d LJ crack simulation
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dimension 2
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@ -108,13 +108,13 @@ Step Temp E_pair E_mol TotEng Press Volume
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4600 0.088763719 -3.0446018 0 -2.9624346 -1.0280829 9388.1338
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4800 0.089467982 -3.0337452 0 -2.950926 -1.0235966 9423.847
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5000 0.089910902 -3.0237571 0 -2.9405279 -1.0178644 9448.4573
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Loop time of 5.40562 on 4 procs for 5000 steps with 8141 atoms
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Loop time of 5.5379 on 4 procs for 5000 steps with 8141 atoms
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Pair time (%) = 2.94337 (54.4502)
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Neigh time (%) = 0.107475 (1.9882)
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Comm time (%) = 1.47218 (27.2342)
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Outpt time (%) = 0.116352 (2.15242)
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Other time (%) = 0.766248 (14.175)
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Pair time (%) = 2.86639 (51.7594)
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Neigh time (%) = 0.104593 (1.88867)
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Comm time (%) = 1.65682 (29.9178)
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Outpt time (%) = 0.119137 (2.1513)
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Other time (%) = 0.790966 (14.2828)
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Nlocal: 2035.25 ave 2064 max 2015 min
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Histogram: 1 1 0 0 0 1 0 0 0 1
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@ -1,4 +1,4 @@
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LAMMPS (9 Jan 2009)
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LAMMPS (7 Jul 2009)
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# Point dipoles in a 2d box
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units lj
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@ -63,13 +63,13 @@ Step Temp E_pair erot TotEng Press
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9000 0.47920815 -2.8293467 0.25604423 -2.3525346 -0.072740596
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9500 0.44353037 -2.7942649 0.2653616 -2.3529522 -0.026026025
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10000 0.42566109 -2.7383343 0.22352654 -2.3148016 -0.11109703
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Loop time of 1.81598 on 1 procs for 10000 steps with 200 atoms
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Loop time of 1.82761 on 1 procs for 10000 steps with 200 atoms
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Pair time (%) = 1.454 (80.0668)
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Neigh time (%) = 0.048126 (2.65014)
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Comm time (%) = 0.0769987 (4.24006)
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Outpt time (%) = 0.0325 (1.78967)
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Other time (%) = 0.204359 (11.2533)
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Pair time (%) = 1.45973 (79.8709)
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Neigh time (%) = 0.0487831 (2.66923)
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Comm time (%) = 0.0792513 (4.33633)
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Outpt time (%) = 0.0331209 (1.81225)
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Other time (%) = 0.206726 (11.3113)
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Nlocal: 200 ave 200 max 200 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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@ -1,4 +1,4 @@
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LAMMPS (9 Jan 2009)
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LAMMPS (7 Jul 2009)
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# Point dipoles in a 2d box
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units lj
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@ -63,13 +63,13 @@ Step Temp E_pair erot TotEng Press
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9000 0.44947678 -2.7651501 0.21406142 -2.3179207 0.21879322
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9500 0.43844845 -2.7552635 0.21757253 -2.3190073 -0.47705223
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10000 0.48023546 -2.8308225 0.25467828 -2.3529882 0.1533682
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Loop time of 4.16082 on 4 procs for 10000 steps with 200 atoms
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Loop time of 4.18289 on 4 procs for 10000 steps with 200 atoms
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Pair time (%) = 0.443065 (10.6485)
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Neigh time (%) = 0.0166704 (0.400652)
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Comm time (%) = 2.90027 (69.7043)
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Outpt time (%) = 0.0493846 (1.1869)
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Other time (%) = 0.751426 (18.0596)
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Pair time (%) = 0.441261 (10.5492)
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Neigh time (%) = 0.0162298 (0.388005)
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Comm time (%) = 2.90346 (69.4129)
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Outpt time (%) = 0.0493791 (1.1805)
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Other time (%) = 0.772553 (18.4694)
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Nlocal: 50 ave 58 max 45 min
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Histogram: 2 0 0 0 1 0 0 0 0 1
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@ -1,4 +1,4 @@
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LAMMPS (9 Jan 2009)
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LAMMPS (7 Jul 2009)
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# GayBerne ellipsoids in LJ background fluid
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units lj
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@ -25,6 +25,12 @@ shape 1 1 1 1
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shape 2 3 1 1
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compute rot all temp/asphere
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group spheroid type 1
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355 atoms in group spheroid
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variable dof equal count(spheroid)+2
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compute_modify rot extra ${dof}
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compute_modify rot extra 357
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velocity all create 2.4 87287 loop geom
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pair_style gayberne 1.0 3.0 1.0 4.0
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@ -51,6 +57,9 @@ dump 1 all custom 100 dump.ellipse.gayberne id type x y z quatw quati
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fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
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fix 2 all enforce2d
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compute_modify 1_temp extra ${dof}
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compute_modify 1_temp extra 357
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# equilibrate to shrink box around dilute system
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run 2000
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@ -75,15 +84,15 @@ Step rot E_pair TotEng Press Volume
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1600 2.1423718 -3.4821215 -1.3475831 0.62921366 1061.9476
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1700 1.8831547 -3.3012167 -1.452471 0.55662052 1120.1928
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1800 2.0778263 -3.0986863 -1.0206119 1.0072124 1165.8323
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1900 1.8691514 -3.1095986 -1.2252585 0.8080875 1190.9616
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1900 1.8691514 -3.1095986 -1.2252585 0.80808749 1190.9616
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2000 1.9636929 -3.1701486 -1.2453089 1.1030872 1176.9149
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Loop time of 1.24398 on 1 procs for 2000 steps with 400 atoms
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Loop time of 1.28617 on 1 procs for 2000 steps with 400 atoms
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Pair time (%) = 0.9361 (75.2505)
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Neigh time (%) = 0.0133338 (1.07187)
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Comm time (%) = 0.0215173 (1.72971)
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Outpt time (%) = 0.0353124 (2.83867)
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Other time (%) = 0.237715 (19.1093)
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Pair time (%) = 0.951904 (74.0108)
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Neigh time (%) = 0.0133066 (1.03459)
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Comm time (%) = 0.0219898 (1.70971)
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Outpt time (%) = 0.0353186 (2.74603)
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Other time (%) = 0.26365 (20.4989)
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Nlocal: 400 ave 400 max 400 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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@ -106,42 +115,42 @@ run 2000
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Memory usage per processor = 2.5919 Mbytes
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Step rot E_pair TotEng Press Volume
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2000 1.9636929 -3.1701486 -1.2453089 1.1030872 1176.9149
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2100 1.9786552 -3.1838438 -1.1881672 0.4985638 1176.9149
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2200 1.9734868 -3.180021 -1.1802031 0.79402856 1176.9149
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2300 1.9986019 -3.2105474 -1.2230998 0.74682865 1176.9149
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2400 2.0588205 -3.2718878 -1.1680024 0.65794795 1176.9149
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2500 2.0355464 -3.2470841 -1.2102204 0.72578656 1176.9149
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2600 2.0540795 -3.2674114 -1.1840971 0.60223661 1176.9149
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2700 2.0456168 -3.2583566 -1.1779379 0.5998037 1176.9149
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2800 2.0424993 -3.2552446 -1.1893025 0.70082387 1176.9149
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2900 1.9846471 -3.1943116 -1.2115544 0.6645217 1176.9149
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3000 1.9581134 -3.1653224 -1.1986909 0.50999911 1176.9149
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3100 1.9858055 -3.196317 -1.2560071 0.37824342 1176.9149
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3200 2.0076513 -3.2177772 -1.2236711 0.48370413 1176.9149
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3300 1.9805952 -3.1917719 -1.2048229 0.59309659 1176.9149
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3400 2.0447352 -3.2604061 -1.2260273 0.28679632 1176.9149
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3500 2.0005194 -3.2138013 -1.1855814 0.62741581 1176.9149
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3600 2.0634854 -3.2814411 -1.1718602 0.60312935 1176.9149
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3700 1.9844208 -3.1974233 -1.2000598 0.80838443 1176.9149
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3800 2.052546 -3.2663178 -1.1999342 0.37199206 1176.9149
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3900 2.1230189 -3.3431122 -1.2046901 0.50396947 1176.9149
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4000 2.0563355 -3.2716788 -1.2006558 0.77494415 1176.9149
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Loop time of 1.41378 on 1 procs for 2000 steps with 400 atoms
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2100 1.9786552 -3.1838438 -1.1881672 0.49856381 1176.9149
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2200 1.9734868 -3.180021 -1.1802031 0.79402849 1176.9149
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2300 1.9986019 -3.2105474 -1.2230998 0.74682884 1176.9149
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2400 2.0588205 -3.2718877 -1.1680025 0.65794827 1176.9149
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2500 2.0355465 -3.2470842 -1.2102204 0.72578427 1176.9149
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2600 2.0540807 -3.2674127 -1.1840975 0.60223246 1176.9149
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2700 2.0456157 -3.2583554 -1.1779378 0.59980956 1176.9149
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2800 2.0425069 -3.2552515 -1.1892995 0.70080558 1176.9149
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2900 1.9846447 -3.1943089 -1.211548 0.66454123 1176.9149
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3000 1.9581267 -3.1653408 -1.1986865 0.50979241 1176.9149
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3100 1.9857519 -3.196385 -1.2561281 0.37822403 1176.9149
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3200 2.0078473 -3.2179799 -1.2236724 0.48253586 1176.9149
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3300 1.9795567 -3.1906594 -1.2047186 0.59643309 1176.9149
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3400 2.0438513 -3.259455 -1.2261651 0.28801434 1176.9149
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3500 1.9983422 -3.2112107 -1.1856695 0.64016644 1176.9149
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3600 2.0657426 -3.2834765 -1.1708326 0.59177871 1176.9149
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3700 1.9780036 -3.1902035 -1.1982156 0.89700655 1176.9149
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3800 1.9890928 -3.1997479 -1.1997907 0.52265055 1176.9149
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3900 2.1239991 -3.345462 -1.2078372 0.46870544 1176.9149
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4000 2.1649924 -3.3906125 -1.2096224 0.54223148 1176.9149
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Loop time of 1.42455 on 1 procs for 2000 steps with 400 atoms
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Pair time (%) = 1.14511 (80.9966)
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Neigh time (%) = 0.00828433 (0.585972)
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Comm time (%) = 0.0244262 (1.72773)
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Outpt time (%) = 0.0354424 (2.50693)
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Other time (%) = 0.200513 (14.1828)
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Pair time (%) = 1.16149 (81.5333)
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Neigh time (%) = 0.00829458 (0.582259)
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Comm time (%) = 0.0245788 (1.72537)
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Outpt time (%) = 0.035394 (2.48457)
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Other time (%) = 0.1948 (13.6745)
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Nlocal: 400 ave 400 max 400 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 225 ave 225 max 225 min
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Nghost: 228 ave 228 max 228 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 2969 ave 2969 max 2969 min
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Neighs: 2982 ave 2982 max 2982 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 2969
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Ave neighs/atom = 7.4225
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Total # of neighbors = 2982
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Ave neighs/atom = 7.455
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Neighbor list builds = 48
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Dangerous builds = 0
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@ -1,4 +1,4 @@
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LAMMPS (9 Jan 2009)
|
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LAMMPS (7 Jul 2009)
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# GayBerne ellipsoids in LJ background fluid
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units lj
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@ -25,6 +25,12 @@ shape 1 1 1 1
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shape 2 3 1 1
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compute rot all temp/asphere
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group spheroid type 1
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355 atoms in group spheroid
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variable dof equal count(spheroid)+2
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compute_modify rot extra ${dof}
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compute_modify rot extra 357
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velocity all create 2.4 87287 loop geom
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pair_style gayberne 1.0 3.0 1.0 4.0
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@ -51,6 +57,9 @@ dump 1 all custom 100 dump.ellipse.gayberne id type x y z quatw quati
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fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
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fix 2 all enforce2d
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compute_modify 1_temp extra ${dof}
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compute_modify 1_temp extra 357
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# equilibrate to shrink box around dilute system
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run 2000
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@ -75,15 +84,15 @@ Step rot E_pair TotEng Press Volume
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1600 2.1423718 -3.4821215 -1.3475831 0.62921366 1061.9476
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1700 1.8831547 -3.3012167 -1.452471 0.55662052 1120.1928
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1800 2.0778263 -3.0986863 -1.0206119 1.0072124 1165.8323
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1900 1.8691514 -3.1095986 -1.2252585 0.80808749 1190.9616
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1900 1.8691514 -3.1095986 -1.2252585 0.8080875 1190.9616
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2000 1.9636929 -3.1701486 -1.2453089 1.1030872 1176.9149
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Loop time of 1.35504 on 4 procs for 2000 steps with 400 atoms
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Loop time of 1.33898 on 4 procs for 2000 steps with 400 atoms
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Pair time (%) = 0.274599 (20.2651)
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Neigh time (%) = 0.00430083 (0.317396)
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Comm time (%) = 0.623573 (46.0189)
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Outpt time (%) = 0.0568356 (4.1944)
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Other time (%) = 0.395728 (29.2042)
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Pair time (%) = 0.273349 (20.4147)
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Neigh time (%) = 0.0043059 (0.32158)
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Comm time (%) = 0.61243 (45.7385)
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Outpt time (%) = 0.0558055 (4.16776)
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Other time (%) = 0.393091 (29.3575)
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Nlocal: 100 ave 114 max 80 min
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Histogram: 1 0 0 0 0 1 0 1 0 1
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@ -106,42 +115,42 @@ run 2000
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Memory usage per processor = 2.56129 Mbytes
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Step rot E_pair TotEng Press Volume
|
||||
2000 1.9636929 -3.1701486 -1.2453089 1.1030872 1176.9149
|
||||
2100 1.9786552 -3.1838438 -1.1881672 0.49856382 1176.9149
|
||||
2200 1.9734867 -3.1800209 -1.1802031 0.79402881 1176.9149
|
||||
2300 1.9986018 -3.2105474 -1.2230998 0.74682903 1176.9149
|
||||
2400 2.0588206 -3.2718878 -1.1680027 0.65794651 1176.9149
|
||||
2500 2.0355449 -3.2470825 -1.2102211 0.725789 1176.9149
|
||||
2600 2.0540794 -3.2674112 -1.184097 0.60224004 1176.9149
|
||||
2700 2.045619 -3.2583589 -1.1779379 0.5997882 1176.9149
|
||||
2800 2.0425039 -3.2552493 -1.1892987 0.70077129 1176.9149
|
||||
2900 1.9845983 -3.1942625 -1.2115465 0.66466283 1176.9149
|
||||
3000 1.9580995 -3.1653087 -1.1986449 0.51011161 1176.9149
|
||||
3100 1.9854156 -3.195784 -1.2558378 0.37969613 1176.9149
|
||||
3200 2.007952 -3.2182168 -1.2236992 0.48212702 1176.9149
|
||||
3300 1.9796901 -3.1905744 -1.2043728 0.59484759 1176.9149
|
||||
3400 2.0482516 -3.2643455 -1.2262774 0.27616219 1176.9149
|
||||
3500 2.0062298 -3.2197723 -1.1865205 0.62434193 1176.9149
|
||||
3600 2.0644385 -3.2818964 -1.1650087 0.60343277 1176.9149
|
||||
3700 2.0019985 -3.2152109 -1.2091661 0.79597538 1176.9149
|
||||
3800 2.0488618 -3.2641398 -1.2192393 0.33487992 1176.9149
|
||||
3900 2.0262715 -3.2413499 -1.1638987 0.75986003 1176.9149
|
||||
4000 2.0221155 -3.2392968 -1.197498 0.77130116 1176.9149
|
||||
Loop time of 1.20441 on 4 procs for 2000 steps with 400 atoms
|
||||
2100 1.9786552 -3.1838438 -1.1881672 0.49856375 1176.9149
|
||||
2200 1.9734866 -3.1800209 -1.1802031 0.79402908 1176.9149
|
||||
2300 1.9986018 -3.2105474 -1.2230997 0.74682867 1176.9149
|
||||
2400 2.0588205 -3.2718878 -1.1680025 0.65794825 1176.9149
|
||||
2500 2.0355474 -3.2470852 -1.2102204 0.72577927 1176.9149
|
||||
2600 2.054077 -3.2674087 -1.1840969 0.60224494 1176.9149
|
||||
2700 2.0456164 -3.2583561 -1.1779364 0.59980308 1176.9149
|
||||
2800 2.0425065 -3.2552522 -1.1893038 0.70082514 1176.9149
|
||||
2900 1.9846668 -3.1943343 -1.211564 0.66439571 1176.9149
|
||||
3000 1.9582131 -3.1654313 -1.1986855 0.50978721 1176.9149
|
||||
3100 1.9857077 -3.1962192 -1.2559795 0.37864499 1176.9149
|
||||
3200 2.0077804 -3.2180442 -1.2237558 0.48187735 1176.9149
|
||||
3300 1.9808187 -3.1918873 -1.204367 0.59486636 1176.9149
|
||||
3400 2.0455217 -3.2612484 -1.2257972 0.28100735 1176.9149
|
||||
3500 2.0052495 -3.2187683 -1.1867726 0.6079287 1176.9149
|
||||
3600 2.0691105 -3.2868598 -1.1679817 0.61490014 1176.9149
|
||||
3700 1.9948277 -3.2089584 -1.1954019 0.68630191 1176.9149
|
||||
3800 2.0430164 -3.2562287 -1.1892679 0.44473976 1176.9149
|
||||
3900 2.0978458 -3.3176889 -1.22864 0.46406845 1176.9149
|
||||
4000 2.0856862 -3.3047655 -1.2221542 0.81006871 1176.9149
|
||||
Loop time of 1.20208 on 4 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 0.338918 (28.1398)
|
||||
Neigh time (%) = 0.0025869 (0.214786)
|
||||
Comm time (%) = 0.635221 (52.7414)
|
||||
Outpt time (%) = 0.0546867 (4.54055)
|
||||
Other time (%) = 0.172994 (14.3634)
|
||||
Pair time (%) = 0.336934 (28.0292)
|
||||
Neigh time (%) = 0.00264728 (0.220224)
|
||||
Comm time (%) = 0.636359 (52.938)
|
||||
Outpt time (%) = 0.0545325 (4.5365)
|
||||
Other time (%) = 0.17161 (14.2761)
|
||||
|
||||
Nlocal: 100 ave 120 max 70 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
Nghost: 143.75 ave 153 max 133 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 0 2
|
||||
Neighs: 742 ave 975 max 416 min
|
||||
Nlocal: 100 ave 121 max 70 min
|
||||
Histogram: 1 0 0 0 0 1 0 1 0 1
|
||||
Nghost: 145 ave 153 max 130 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 0 2
|
||||
Neighs: 748.25 ave 975 max 415 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 1 1
|
||||
|
||||
Total # of neighbors = 2968
|
||||
Ave neighs/atom = 7.42
|
||||
Neighbor list builds = 47
|
||||
Total # of neighbors = 2993
|
||||
Ave neighs/atom = 7.4825
|
||||
Neighbor list builds = 48
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# RESquared ellipsoids in LJ background fluid
|
||||
|
||||
units lj
|
||||
|
|
@ -25,6 +25,12 @@ shape 1 1 1 1
|
|||
shape 2 3 1 1
|
||||
|
||||
compute rot all temp/asphere
|
||||
group spheroid type 1
|
||||
355 atoms in group spheroid
|
||||
variable dof equal count(spheroid)+2
|
||||
compute_modify rot extra ${dof}
|
||||
compute_modify rot extra 357
|
||||
|
||||
velocity all create 2.4 87287 loop geom
|
||||
|
||||
#pair_style gayberne 1.0 3.0 1.0 4.0
|
||||
|
|
@ -51,6 +57,9 @@ dump 1 all custom 100 dump.ellipse.resquared id type x y z quatw quat
|
|||
fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
|
||||
fix 2 all enforce2d
|
||||
|
||||
compute_modify 1_temp extra ${dof}
|
||||
compute_modify 1_temp extra 357
|
||||
|
||||
# equilibrate to shrink box around dilute system
|
||||
|
||||
run 2000
|
||||
|
|
@ -77,13 +86,13 @@ Step rot E_pair TotEng Press Volume
|
|||
1800 1.9313351 0.14233089 2.0646735 0.83838184 2321.0971
|
||||
1900 2.0664832 0.16461014 2.1858936 1.1676882 1900.719
|
||||
2000 1.9340159 0.16879369 2.1186931 1.3526231 1658.4096
|
||||
Loop time of 2.32323 on 1 procs for 2000 steps with 400 atoms
|
||||
Loop time of 2.31671 on 1 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 2.01102 (86.5614)
|
||||
Neigh time (%) = 0.0139465 (0.600309)
|
||||
Comm time (%) = 0.0161645 (0.69578)
|
||||
Outpt time (%) = 0.0352306 (1.51645)
|
||||
Other time (%) = 0.246867 (10.626)
|
||||
Pair time (%) = 2.00562 (86.572)
|
||||
Neigh time (%) = 0.0140145 (0.604931)
|
||||
Comm time (%) = 0.0164666 (0.710777)
|
||||
Outpt time (%) = 0.0352602 (1.522)
|
||||
Other time (%) = 0.245346 (10.5903)
|
||||
|
||||
Nlocal: 400 ave 400 max 400 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -113,26 +122,26 @@ Step rot E_pair TotEng Press Volume
|
|||
2500 1.923006 0.18047305 2.0814946 1.300819 1658.4096
|
||||
2600 1.9861146 0.11411525 2.0953259 1.0398086 1658.4096
|
||||
2700 1.9100096 0.1941301 2.0711987 1.3442038 1658.4096
|
||||
2800 1.9229156 0.18068072 2.0604436 1.3326934 1658.4096
|
||||
2900 1.9390667 0.16374525 2.0849791 1.264863 1658.4096
|
||||
3000 1.8823323 0.22349203 2.0853271 1.5182105 1658.4096
|
||||
3100 1.904216 0.20028065 2.0777595 1.3868714 1658.4096
|
||||
3200 1.9189112 0.18492982 2.069413 1.3303672 1658.4096
|
||||
3300 1.8823024 0.22351451 2.0549802 1.569698 1658.4096
|
||||
3400 1.9062112 0.19834537 2.090903 1.452764 1658.4096
|
||||
3500 1.9502994 0.15175026 2.0880303 1.2382686 1658.4096
|
||||
3600 1.9785893 0.12200336 2.1051593 1.0976039 1658.4096
|
||||
3700 1.8929678 0.21215449 2.074051 1.4270608 1658.4096
|
||||
3800 1.9312462 0.17173151 2.069472 1.3049445 1658.4096
|
||||
3900 1.9552589 0.14655683 2.090338 1.2083181 1658.4096
|
||||
4000 1.9146936 0.18936702 2.1044975 1.3673466 1658.4096
|
||||
Loop time of 4.06854 on 1 procs for 2000 steps with 400 atoms
|
||||
2800 1.9229156 0.18068074 2.0604436 1.3326935 1658.4096
|
||||
2900 1.9390667 0.16374523 2.0849791 1.2648629 1658.4096
|
||||
3000 1.8823323 0.22349204 2.0853271 1.5182106 1658.4096
|
||||
3100 1.904216 0.20028068 2.0777595 1.3868716 1658.4096
|
||||
3200 1.9189112 0.18492982 2.0694131 1.3303671 1658.4096
|
||||
3300 1.8823023 0.22351465 2.0549802 1.569699 1658.4096
|
||||
3400 1.9062111 0.19834547 2.0909028 1.452764 1658.4096
|
||||
3500 1.9502999 0.15174972 2.0880306 1.2382644 1658.4096
|
||||
3600 1.9785898 0.12200286 2.1051594 1.0976011 1658.4096
|
||||
3700 1.8929662 0.21215613 2.0740517 1.4270687 1658.4096
|
||||
3800 1.931258 0.17171908 2.0694636 1.3048512 1658.4096
|
||||
3900 1.9552568 0.14655903 2.09034 1.2083214 1658.4096
|
||||
4000 1.9147099 0.18934981 2.1044851 1.3672577 1658.4096
|
||||
Loop time of 4.0974 on 1 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 3.79136 (93.1871)
|
||||
Neigh time (%) = 0.00634575 (0.155971)
|
||||
Comm time (%) = 0.022002 (0.540783)
|
||||
Outpt time (%) = 0.0354505 (0.871331)
|
||||
Other time (%) = 0.213388 (5.24482)
|
||||
Pair time (%) = 3.82654 (93.3895)
|
||||
Neigh time (%) = 0.00626612 (0.152929)
|
||||
Comm time (%) = 0.0220871 (0.539052)
|
||||
Outpt time (%) = 0.0352762 (0.860941)
|
||||
Other time (%) = 0.207231 (5.05762)
|
||||
|
||||
Nlocal: 400 ave 400 max 400 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# RESquared ellipsoids in LJ background fluid
|
||||
|
||||
units lj
|
||||
|
|
@ -25,6 +25,12 @@ shape 1 1 1 1
|
|||
shape 2 3 1 1
|
||||
|
||||
compute rot all temp/asphere
|
||||
group spheroid type 1
|
||||
355 atoms in group spheroid
|
||||
variable dof equal count(spheroid)+2
|
||||
compute_modify rot extra ${dof}
|
||||
compute_modify rot extra 357
|
||||
|
||||
velocity all create 2.4 87287 loop geom
|
||||
|
||||
#pair_style gayberne 1.0 3.0 1.0 4.0
|
||||
|
|
@ -51,6 +57,9 @@ dump 1 all custom 100 dump.ellipse.resquared id type x y z quatw quat
|
|||
fix 1 all npt/asphere 2.0 2.0 0.1 xyz 0.0 1.0 1.0
|
||||
fix 2 all enforce2d
|
||||
|
||||
compute_modify 1_temp extra ${dof}
|
||||
compute_modify 1_temp extra 357
|
||||
|
||||
# equilibrate to shrink box around dilute system
|
||||
|
||||
run 2000
|
||||
|
|
@ -77,13 +86,13 @@ Step rot E_pair TotEng Press Volume
|
|||
1800 1.9313351 0.14233089 2.0646735 0.83838184 2321.0971
|
||||
1900 2.0664832 0.16461014 2.1858936 1.1676882 1900.719
|
||||
2000 1.9340159 0.16879369 2.1186931 1.3526231 1658.4096
|
||||
Loop time of 1.69773 on 4 procs for 2000 steps with 400 atoms
|
||||
Loop time of 1.69373 on 4 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 0.532507 (31.3659)
|
||||
Neigh time (%) = 0.00468779 (0.276121)
|
||||
Comm time (%) = 0.695352 (40.9578)
|
||||
Outpt time (%) = 0.0554838 (3.26812)
|
||||
Other time (%) = 0.409698 (24.1321)
|
||||
Pair time (%) = 0.531094 (31.3565)
|
||||
Neigh time (%) = 0.00456786 (0.269693)
|
||||
Comm time (%) = 0.690881 (40.7906)
|
||||
Outpt time (%) = 0.05507 (3.25141)
|
||||
Other time (%) = 0.412114 (24.3318)
|
||||
|
||||
Nlocal: 100 ave 109 max 96 min
|
||||
Histogram: 2 0 1 0 0 0 0 0 0 1
|
||||
|
|
@ -107,32 +116,32 @@ Memory usage per processor = 2.56081 Mbytes
|
|||
Step rot E_pair TotEng Press Volume
|
||||
2000 1.9340159 0.16879369 2.1186931 1.3526231 1658.4096
|
||||
2100 1.9499859 0.15215993 2.1113673 1.1823056 1658.4096
|
||||
2200 1.947135 0.15513969 2.1194838 1.2327003 1658.4096
|
||||
2200 1.947135 0.15513968 2.1194838 1.2327003 1658.4096
|
||||
2300 1.9248051 0.17868446 2.099053 1.3075669 1658.4096
|
||||
2400 1.9130129 0.1909732 2.1178764 1.360918 1658.4096
|
||||
2500 1.923006 0.18047305 2.0814946 1.300819 1658.4096
|
||||
2600 1.9861146 0.11411525 2.0953259 1.0398086 1658.4096
|
||||
2700 1.9100096 0.1941301 2.0711987 1.3442038 1658.4096
|
||||
2800 1.9229156 0.18068071 2.0604436 1.3326934 1658.4096
|
||||
2900 1.9390667 0.16374526 2.0849791 1.264863 1658.4096
|
||||
3000 1.8823323 0.22349202 2.0853271 1.5182105 1658.4096
|
||||
3100 1.904216 0.20028062 2.0777595 1.3868713 1658.4096
|
||||
3200 1.9189113 0.18492973 2.069413 1.3303666 1658.4096
|
||||
3300 1.8823024 0.22351453 2.0549802 1.5696981 1658.4096
|
||||
3400 1.9062108 0.19834587 2.0909013 1.4527658 1658.4096
|
||||
3500 1.950301 0.15174858 2.0880306 1.2382539 1658.4096
|
||||
3600 1.97859 0.12200255 2.1051588 1.0976003 1658.4096
|
||||
3700 1.8929675 0.21215481 2.0740516 1.427063 1658.4096
|
||||
3800 1.9312623 0.17171449 2.0694637 1.304825 1658.4096
|
||||
3900 1.9552606 0.146555 2.09034 1.2083135 1658.4096
|
||||
4000 1.9147069 0.18935294 2.1044877 1.3672842 1658.4096
|
||||
Loop time of 1.93744 on 4 procs for 2000 steps with 400 atoms
|
||||
2800 1.9229156 0.18068072 2.0604436 1.3326934 1658.4096
|
||||
2900 1.9390667 0.16374525 2.0849791 1.264863 1658.4096
|
||||
3000 1.8823323 0.22349203 2.0853271 1.5182106 1658.4096
|
||||
3100 1.904216 0.20028063 2.0777595 1.3868713 1658.4096
|
||||
3200 1.9189112 0.1849298 2.069413 1.3303671 1658.4096
|
||||
3300 1.8823024 0.22351457 2.0549802 1.5696984 1658.4096
|
||||
3400 1.9062111 0.19834552 2.0909024 1.4527643 1658.4096
|
||||
3500 1.9503 0.15174953 2.0880305 1.2382624 1658.4096
|
||||
3600 1.97859 0.12200261 2.105159 1.0976005 1658.4096
|
||||
3700 1.8929668 0.21215554 2.0740512 1.4270657 1658.4096
|
||||
3800 1.9312556 0.1717216 2.0694672 1.3048777 1658.4096
|
||||
3900 1.9552571 0.14655876 2.09034 1.208329 1658.4096
|
||||
4000 1.9147022 0.18935795 2.1044897 1.3672991 1658.4096
|
||||
Loop time of 1.97152 on 4 procs for 2000 steps with 400 atoms
|
||||
|
||||
Pair time (%) = 1.01079 (52.1716)
|
||||
Neigh time (%) = 0.00211781 (0.10931)
|
||||
Comm time (%) = 0.689965 (35.6123)
|
||||
Outpt time (%) = 0.0564286 (2.91254)
|
||||
Other time (%) = 0.178134 (9.19432)
|
||||
Pair time (%) = 1.0005 (50.7478)
|
||||
Neigh time (%) = 0.00207973 (0.105488)
|
||||
Comm time (%) = 0.723748 (36.7101)
|
||||
Outpt time (%) = 0.0558999 (2.83537)
|
||||
Other time (%) = 0.18929 (9.6012)
|
||||
|
||||
Nlocal: 100 ave 104 max 95 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# 2-d LJ flow simulation
|
||||
|
||||
dimension 2
|
||||
|
|
@ -101,13 +101,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
9000 1 -0.46508823 0 0.24681654 2.3230725 571.43371
|
||||
9500 1.1114345 -0.4020811 0 0.3891544 2.559154 571.43371
|
||||
10000 1.0176833 -0.42582303 0 0.29867054 2.5282372 571.43371
|
||||
Loop time of 0.5843 on 1 procs for 10000 steps with 420 atoms
|
||||
Loop time of 0.59033 on 1 procs for 10000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 0.212435 (36.3571)
|
||||
Neigh time (%) = 0.0655034 (11.2106)
|
||||
Comm time (%) = 0.0182157 (3.11752)
|
||||
Outpt time (%) = 0.129425 (22.1505)
|
||||
Other time (%) = 0.158721 (27.1643)
|
||||
Pair time (%) = 0.21827 (36.9742)
|
||||
Neigh time (%) = 0.066401 (11.2481)
|
||||
Comm time (%) = 0.0182707 (3.095)
|
||||
Outpt time (%) = 0.129952 (22.0134)
|
||||
Other time (%) = 0.157437 (26.6692)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# 2-d LJ flow simulation
|
||||
|
||||
dimension 2
|
||||
|
|
@ -101,13 +101,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
9000 1 -0.43364252 0 0.27826224 2.4244927 571.43371
|
||||
9500 1.1269004 -0.48721451 0 0.31503125 2.3601218 571.43371
|
||||
10000 1 -0.50814904 0 0.20375572 2.3234126 571.43371
|
||||
Loop time of 3.61586 on 4 procs for 10000 steps with 420 atoms
|
||||
Loop time of 3.45458 on 4 procs for 10000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 0.0744421 (2.05876)
|
||||
Neigh time (%) = 0.0230048 (0.636219)
|
||||
Comm time (%) = 2.78314 (76.9704)
|
||||
Outpt time (%) = 0.163739 (4.52835)
|
||||
Other time (%) = 0.571535 (15.8063)
|
||||
Pair time (%) = 0.0726623 (2.10336)
|
||||
Neigh time (%) = 0.0228513 (0.661479)
|
||||
Comm time (%) = 2.63741 (76.3452)
|
||||
Outpt time (%) = 0.164288 (4.75566)
|
||||
Other time (%) = 0.55737 (16.1343)
|
||||
|
||||
Nlocal: 105 ave 116 max 93 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# 2-d LJ flow simulation
|
||||
|
||||
dimension 2
|
||||
|
|
@ -101,13 +101,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
9000 1 -0.79950245 0 -0.087597685 2.5700917 498.68874
|
||||
9500 1.2060053 -0.68460543 0 0.17395548 2.4774286 501.9809
|
||||
10000 1 -0.7187822 0 -0.0068774412 2.1346851 507.66533
|
||||
Loop time of 0.758999 on 1 procs for 10000 steps with 420 atoms
|
||||
Loop time of 0.767843 on 1 procs for 10000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 0.233505 (30.7648)
|
||||
Neigh time (%) = 0.0377297 (4.97099)
|
||||
Comm time (%) = 0.015826 (2.08511)
|
||||
Outpt time (%) = 0.256442 (33.7868)
|
||||
Other time (%) = 0.215497 (28.3923)
|
||||
Pair time (%) = 0.240073 (31.266)
|
||||
Neigh time (%) = 0.0380447 (4.95475)
|
||||
Comm time (%) = 0.0155265 (2.0221)
|
||||
Outpt time (%) = 0.258772 (33.7012)
|
||||
Other time (%) = 0.215426 (28.056)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# 2-d LJ flow simulation
|
||||
|
||||
dimension 2
|
||||
|
|
@ -101,13 +101,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
9000 1 -0.75920668 0 -0.047301917 2.4592389 508.74337
|
||||
9500 1.2470681 -0.69158384 0 0.1962099 2.1530665 508.86868
|
||||
10000 1 -0.74646656 0 -0.034561799 2.3332271 509.78267
|
||||
Loop time of 4.35937 on 4 procs for 10000 steps with 420 atoms
|
||||
Loop time of 4.41382 on 4 procs for 10000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 0.0800139 (1.83545)
|
||||
Neigh time (%) = 0.0141198 (0.323895)
|
||||
Comm time (%) = 2.63028 (60.3363)
|
||||
Outpt time (%) = 0.310084 (7.11305)
|
||||
Other time (%) = 1.32487 (30.3913)
|
||||
Pair time (%) = 0.0798401 (1.80886)
|
||||
Neigh time (%) = 0.013763 (0.311815)
|
||||
Comm time (%) = 2.65315 (60.11)
|
||||
Outpt time (%) = 0.310198 (7.02788)
|
||||
Other time (%) = 1.35687 (30.7415)
|
||||
|
||||
Nlocal: 105 ave 107 max 103 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# 2d friction simulation
|
||||
|
||||
dimension 2
|
||||
|
|
@ -119,13 +119,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
18000 0.11548632 -3.047828 0 -3.0002 -0.31060102 2444.4558
|
||||
19000 0.10034246 -3.0488263 0 -3.0074438 -0.2527683 2444.4558
|
||||
20000 0.10505024 -3.0494404 0 -3.0061164 -0.31791192 2444.4558
|
||||
Loop time of 10.7898 on 1 procs for 20000 steps with 1724 atoms
|
||||
Loop time of 10.8242 on 1 procs for 20000 steps with 1724 atoms
|
||||
|
||||
Pair time (%) = 9.0117 (83.5207)
|
||||
Neigh time (%) = 0.441107 (4.08819)
|
||||
Comm time (%) = 0.0694482 (0.643648)
|
||||
Outpt time (%) = 0.111281 (1.03136)
|
||||
Other time (%) = 1.15625 (10.7161)
|
||||
Pair time (%) = 9.04606 (83.5728)
|
||||
Neigh time (%) = 0.446001 (4.12042)
|
||||
Comm time (%) = 0.0695286 (0.642346)
|
||||
Outpt time (%) = 0.105748 (0.976966)
|
||||
Other time (%) = 1.15683 (10.6875)
|
||||
|
||||
Nlocal: 1724 ave 1724 max 1724 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# 2d friction simulation
|
||||
|
||||
dimension 2
|
||||
|
|
@ -119,13 +119,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
18000 0.11747267 -3.0330363 0 -2.984589 -0.21439976 2444.4558
|
||||
19000 0.11287946 -3.0392425 0 -2.9926895 -0.38778831 2444.4558
|
||||
20000 0.10942894 -3.0360473 0 -2.9909174 -0.3375786 2444.4558
|
||||
Loop time of 10.2058 on 4 procs for 20000 steps with 1724 atoms
|
||||
Loop time of 10.1725 on 4 procs for 20000 steps with 1724 atoms
|
||||
|
||||
Pair time (%) = 2.6057 (25.5315)
|
||||
Neigh time (%) = 0.123432 (1.20942)
|
||||
Comm time (%) = 5.74675 (56.3086)
|
||||
Outpt time (%) = 0.113881 (1.11584)
|
||||
Other time (%) = 1.61606 (15.8347)
|
||||
Pair time (%) = 2.58861 (25.4472)
|
||||
Neigh time (%) = 0.120185 (1.18147)
|
||||
Comm time (%) = 5.72797 (56.3083)
|
||||
Outpt time (%) = 0.114749 (1.12803)
|
||||
Other time (%) = 1.621 (15.9351)
|
||||
|
||||
Nlocal: 431 ave 494 max 376 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# 2d indenter simulation
|
||||
|
||||
dimension 2
|
||||
|
|
@ -91,13 +91,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
28000 0.10834261 -2.9909288 0 -2.8983217 1.4598621 471.38654
|
||||
29000 0.11506991 -2.9815688 0 -2.8832114 1.6220695 475.78184
|
||||
30000 0.1137611 -2.9910145 0 -2.8937758 1.5390363 476.49487
|
||||
Loop time of 4.3524 on 1 procs for 30000 steps with 420 atoms
|
||||
Loop time of 4.37522 on 1 procs for 30000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 3.35689 (77.1274)
|
||||
Neigh time (%) = 0.0960853 (2.20764)
|
||||
Comm time (%) = 0.0587516 (1.34987)
|
||||
Outpt time (%) = 0.0790317 (1.81582)
|
||||
Other time (%) = 0.761639 (17.4993)
|
||||
Pair time (%) = 3.37476 (77.1334)
|
||||
Neigh time (%) = 0.0958061 (2.18974)
|
||||
Comm time (%) = 0.0581815 (1.3298)
|
||||
Outpt time (%) = 0.0787945 (1.80092)
|
||||
Other time (%) = 0.767685 (17.5462)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -148,13 +148,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
58000 0.10977322 -3.0750653 0 -2.9812353 -0.13698023 483.43933
|
||||
59000 0.11837611 -3.0824237 0 -2.9812403 -0.42226934 488.24864
|
||||
60000 0.12513787 -3.0760063 0 -2.9690432 -0.27843098 488.02101
|
||||
Loop time of 4.04239 on 1 procs for 30000 steps with 420 atoms
|
||||
Loop time of 4.06116 on 1 procs for 30000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 3.33166 (82.418)
|
||||
Neigh time (%) = 0.0980058 (2.42445)
|
||||
Comm time (%) = 0.0587137 (1.45245)
|
||||
Outpt time (%) = 0.0790043 (1.9544)
|
||||
Other time (%) = 0.475009 (11.7507)
|
||||
Pair time (%) = 3.34916 (82.4682)
|
||||
Neigh time (%) = 0.097434 (2.39917)
|
||||
Comm time (%) = 0.0584626 (1.43956)
|
||||
Outpt time (%) = 0.0787721 (1.93965)
|
||||
Other time (%) = 0.477326 (11.7534)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# 2d indenter simulation
|
||||
|
||||
dimension 2
|
||||
|
|
@ -91,13 +91,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
28000 0.12123681 -3.0107629 0 -2.9071343 0.81020478 478.51729
|
||||
29000 0.12528058 -3.01932 0 -2.912235 1.0826534 472.26351
|
||||
30000 0.11527728 -3.0030382 0 -2.9045036 1.5931211 465.76942
|
||||
Loop time of 12.2128 on 4 procs for 30000 steps with 420 atoms
|
||||
Loop time of 13.0055 on 4 procs for 30000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 1.07248 (8.7816)
|
||||
Neigh time (%) = 0.030852 (0.252621)
|
||||
Comm time (%) = 8.66242 (70.9293)
|
||||
Outpt time (%) = 0.112867 (0.92417)
|
||||
Other time (%) = 2.33414 (19.1123)
|
||||
Pair time (%) = 1.05029 (8.07573)
|
||||
Neigh time (%) = 0.0304075 (0.233804)
|
||||
Comm time (%) = 9.29519 (71.4711)
|
||||
Outpt time (%) = 0.116246 (0.893821)
|
||||
Other time (%) = 2.51339 (19.3255)
|
||||
|
||||
Nlocal: 105 ave 112 max 97 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 1 1
|
||||
|
|
@ -148,13 +148,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
58000 0.11671309 -3.0836904 0 -2.9839285 -0.17868279 485.62136
|
||||
59000 0.10785966 -3.0761158 0 -2.9839215 -0.36413012 486.36951
|
||||
60000 0.12108723 -3.0736236 0 -2.9701228 -0.30955784 486.51342
|
||||
Loop time of 11.3223 on 4 procs for 30000 steps with 420 atoms
|
||||
Loop time of 12.9245 on 4 procs for 30000 steps with 420 atoms
|
||||
|
||||
Pair time (%) = 1.06588 (9.41397)
|
||||
Neigh time (%) = 0.0312169 (0.275711)
|
||||
Comm time (%) = 8.04953 (71.0943)
|
||||
Outpt time (%) = 0.11254 (0.993961)
|
||||
Other time (%) = 2.06317 (18.2221)
|
||||
Pair time (%) = 1.03264 (7.98985)
|
||||
Neigh time (%) = 0.0303019 (0.234454)
|
||||
Comm time (%) = 9.32815 (72.1744)
|
||||
Outpt time (%) = 0.115188 (0.891241)
|
||||
Other time (%) = 2.41817 (18.7101)
|
||||
|
||||
Nlocal: 105 ave 119 max 89 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
|
|
@ -0,0 +1,369 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
# 2d indenter simulation with minimization instead of dynamics
|
||||
|
||||
dimension 2
|
||||
boundary p s p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice hex 0.9
|
||||
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
|
||||
region box block 0 20 0 10 -0.25 0.25
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 420 atoms
|
||||
|
||||
mass * 1.0
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
|
||||
# define groups
|
||||
|
||||
region 1 block INF INF INF 1.25 INF INF
|
||||
group lower region 1
|
||||
60 atoms in group lower
|
||||
group mobile subtract all lower
|
||||
360 atoms in group mobile
|
||||
set group lower type 2
|
||||
60 settings made for type
|
||||
|
||||
# initial velocities
|
||||
|
||||
fix 2 lower setforce 0.0 0.0 0.0
|
||||
|
||||
# indenter
|
||||
|
||||
fix 5 all enforce2d
|
||||
|
||||
# minimize with indenter
|
||||
|
||||
thermo 10
|
||||
|
||||
dump 1 all atom 10 dump.indent
|
||||
dump_modify 1 scale no
|
||||
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36765 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898
|
||||
10 0 -3.1801584 0 -3.1801584 -1.3058039 441.04528
|
||||
20 0 -3.1831474 0 -3.1831474 -1.2345239 438.53563
|
||||
30 0 -3.1861452 0 -3.1861452 -1.0910037 438.78112
|
||||
40 0 -3.1901049 0 -3.1901049 -0.84865219 435.53833
|
||||
50 0 -3.1904808 0 -3.1904808 -0.81510177 435.53833
|
||||
60 0 -3.1906458 0 -3.1906458 -0.78391532 435.53833
|
||||
70 0 -3.190782 0 -3.190782 -0.75177925 435.53833
|
||||
74 0 -3.1908431 0 -3.1908431 -0.7389172 435.53833
|
||||
Loop time of 0.089426 on 1 procs for 74 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-3.17275755126 -3.19084058014 -3.19084306149
|
||||
Force two-norm initial, final = 6.74302 0.560739
|
||||
Force max component initial, final = 1.46877 0.0659162
|
||||
Final line search alpha, max atom move = 0.00643437 0.000424129
|
||||
Iterations, force evaluations = 74 411
|
||||
|
||||
Pair time (%) = 0.074801 (83.6456)
|
||||
Neigh time (%) = 0.000599623 (0.670524)
|
||||
Comm time (%) = 0.000761271 (0.851285)
|
||||
Outpt time (%) = 0.00557613 (6.23547)
|
||||
Other time (%) = 0.00768805 (8.5971)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 95 ave 95 max 95 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3580 ave 3580 max 3580 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3580
|
||||
Ave neighs/atom = 8.52381
|
||||
Neighbor list builds = 4
|
||||
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 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36765 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
74 0 -3.1908431 0 -2.0624125 -0.73821514 435.95254
|
||||
80 0 -3.1521235 0 -3.1418193 -0.26108246 435.95258
|
||||
90 0 -3.1725011 0 -3.1715059 -0.36505592 436.10565
|
||||
100 0 -3.1770957 0 -3.1759313 -0.36790205 436.07344
|
||||
110 0 -3.1790078 0 -3.177998 -0.33507478 436.17872
|
||||
120 0 -3.1806189 0 -3.1797788 -0.25814928 436.17872
|
||||
130 0 -3.1807519 0 -3.1799742 -0.24358133 434.54581
|
||||
140 0 -3.18119 0 -3.1805338 -0.12889908 432.85282
|
||||
143 0 -3.1812477 0 -3.1805537 -0.1274024 435.36966
|
||||
Loop time of 0.0776429 on 1 procs for 69 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-2.06241249301 -3.18055125011 -3.1805537171
|
||||
Force two-norm initial, final = 1731.02 0.50754
|
||||
Force max component initial, final = 1265.65 0.134224
|
||||
Final line search alpha, max atom move = 0.00356061 0.000477918
|
||||
Iterations, force evaluations = 69 321
|
||||
|
||||
Pair time (%) = 0.0586853 (75.5836)
|
||||
Neigh time (%) = 0.00300622 (3.87185)
|
||||
Comm time (%) = 0.00072217 (0.930117)
|
||||
Outpt time (%) = 0.00551438 (7.10224)
|
||||
Other time (%) = 0.00971484 (12.5122)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 97 ave 97 max 97 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3592 ave 3592 max 3592 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3592
|
||||
Ave neighs/atom = 8.55238
|
||||
Neighbor list builds = 20
|
||||
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 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36765 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
143 0 -3.1812477 0 -0.20603921 -0.12780422 434.00086
|
||||
150 0 -2.9166198 0 -2.6416545 2.1362286 434.00451
|
||||
160 0 -3.0353563 0 -3.008042 1.5943256 434.02366
|
||||
170 0 -3.083974 0 -3.0715304 1.2922524 434.28347
|
||||
180 0 -3.0944428 0 -3.0845539 1.2202659 434.39044
|
||||
190 0 -3.1006452 0 -3.0921604 1.1820215 434.47518
|
||||
200 0 -3.1015749 0 -3.0933672 1.1854353 434.07616
|
||||
202 0 -3.1015946 0 -3.0933731 1.1852641 434.07616
|
||||
Loop time of 0.0565 on 1 procs for 59 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-0.206039208467 -3.09337112336 -3.09337312876
|
||||
Force two-norm initial, final = 1758.06 4.63149
|
||||
Force max component initial, final = 925.071 1.21437
|
||||
Final line search alpha, max atom move = 3.81154e-05 4.62863e-05
|
||||
Iterations, force evaluations = 59 222
|
||||
|
||||
Pair time (%) = 0.0407476 (72.1198)
|
||||
Neigh time (%) = 0.0030787 (5.44903)
|
||||
Comm time (%) = 0.000559568 (0.990387)
|
||||
Outpt time (%) = 0.00482178 (8.53413)
|
||||
Other time (%) = 0.00729227 (12.9067)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 107 ave 107 max 107 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3684 ave 3684 max 3684 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3684
|
||||
Ave neighs/atom = 8.77143
|
||||
Neighbor list builds = 20
|
||||
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 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36765 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
202 0 -3.1015946 0 2.0766672 1.1844063 434.39055
|
||||
210 0 -2.520913 0 -2.0690757 5.8013421 434.38134
|
||||
220 0 -2.8039381 0 -2.7187821 4.1286417 439.67791
|
||||
230 0 -2.8820548 0 -2.8528964 3.6796868 441.33006
|
||||
240 0 -2.9261338 0 -2.9080962 3.2755112 445.24451
|
||||
250 0 -2.9383137 0 -2.9266043 3.189536 444.61438
|
||||
260 0 -2.9517388 0 -2.9424768 3.016748 445.58557
|
||||
270 0 -2.9697366 0 -2.9619145 2.8041755 451.59439
|
||||
280 0 -2.9968256 0 -2.9897502 2.4954221 454.90645
|
||||
290 0 -3.013823 0 -3.0081202 2.4050739 454.15218
|
||||
300 0 -3.0214909 0 -3.015636 2.2897823 455.93968
|
||||
310 0 -3.0265359 0 -3.0204169 2.2635274 455.4861
|
||||
320 0 -3.027514 0 -3.0214271 2.236737 455.17707
|
||||
330 0 -3.0291397 0 -3.0228192 2.171714 456.01607
|
||||
338 0 -3.0296169 0 -3.0231811 2.1574108 456.53101
|
||||
Loop time of 0.120724 on 1 procs for 136 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
2.0766672396 -3.0231792545 -3.02318109385
|
||||
Force two-norm initial, final = 2344.54 2.48756
|
||||
Force max component initial, final = 1037.14 0.398868
|
||||
Final line search alpha, max atom move = 0.000118496 4.72641e-05
|
||||
Iterations, force evaluations = 136 481
|
||||
|
||||
Pair time (%) = 0.0887501 (73.5149)
|
||||
Neigh time (%) = 0.00563741 (4.66967)
|
||||
Comm time (%) = 0.00114322 (0.946968)
|
||||
Outpt time (%) = 0.0102112 (8.45833)
|
||||
Other time (%) = 0.014982 (12.4101)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 111 ave 111 max 111 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3777 ave 3777 max 3777 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3777
|
||||
Ave neighs/atom = 8.99286
|
||||
Neighbor list builds = 36
|
||||
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 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36765 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
338 0 -3.0296169 0 6.961911 2.1609896 455.77497
|
||||
340 0 -2.8586172 0 3.4274844 3.4930046 455.77548
|
||||
350 0 -2.304443 0 -2.0147753 8.1347595 455.82935
|
||||
360 0 -2.6395219 0 -2.5815108 6.1050134 457.95769
|
||||
370 0 -2.7821529 0 -2.7562487 4.9838644 463.79818
|
||||
380 0 -2.8608313 0 -2.8356522 4.3574266 464.8841
|
||||
390 0 -2.8864591 0 -2.8638843 4.0677888 464.84671
|
||||
400 0 -2.9390045 0 -2.9225692 3.4493421 469.61713
|
||||
410 0 -2.9595506 0 -2.9439395 3.295113 468.52735
|
||||
420 0 -2.9680709 0 -2.9519988 3.2145507 469.64
|
||||
430 0 -2.9725693 0 -2.9563543 3.1767655 469.60893
|
||||
440 0 -2.9843733 0 -2.9680525 3.0830944 470.37202
|
||||
450 0 -2.9946883 0 -2.9781239 2.9958694 470.99594
|
||||
460 0 -2.9970525 0 -2.9805938 2.9608762 472.16068
|
||||
470 0 -2.9983522 0 -2.9814143 2.9400748 471.95229
|
||||
472 0 -2.9983603 0 -2.9814207 2.9398944 471.95229
|
||||
Loop time of 0.121973 on 1 procs for 134 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
6.96191096541 -2.98142046882 -2.98142066081
|
||||
Force two-norm initial, final = 3554.26 1.67097
|
||||
Force max component initial, final = 1417.97 0.211357
|
||||
Final line search alpha, max atom move = 2.88431e-05 6.09618e-06
|
||||
Iterations, force evaluations = 134 481
|
||||
|
||||
Pair time (%) = 0.0894356 (73.3241)
|
||||
Neigh time (%) = 0.00557256 (4.56868)
|
||||
Comm time (%) = 0.00115991 (0.950953)
|
||||
Outpt time (%) = 0.0109332 (8.96359)
|
||||
Other time (%) = 0.0148718 (12.1927)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 115 ave 115 max 115 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3838 ave 3838 max 3838 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3838
|
||||
Ave neighs/atom = 9.1381
|
||||
Neighbor list builds = 35
|
||||
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 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36765 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
472 0 -2.9983603 0 -2.4280353 2.9444196 471.22697
|
||||
480 0 -2.8863925 0 -2.7990921 3.9536272 471.26019
|
||||
490 0 -2.8863751 0 -2.8438685 4.0283513 471.37872
|
||||
500 0 -2.8874137 0 -2.8553934 4.0257436 472.13493
|
||||
510 0 -2.8891518 0 -2.8680243 3.9855761 473.29808
|
||||
520 0 -2.892536 0 -2.8708711 3.903257 476.05078
|
||||
530 0 -2.895889 0 -2.875555 3.8192823 476.37839
|
||||
539 0 -2.8963524 0 -2.8766806 3.8020824 476.98607
|
||||
Loop time of 0.075753 on 1 procs for 67 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-2.42803525652 -2.87667971779 -2.87668061174
|
||||
Force two-norm initial, final = 505.843 4.76344
|
||||
Force max component initial, final = 209.948 1.46556
|
||||
Final line search alpha, max atom move = 1.63098e-05 2.39029e-05
|
||||
Iterations, force evaluations = 67 313
|
||||
|
||||
Pair time (%) = 0.0584297 (77.1319)
|
||||
Neigh time (%) = 0.00240541 (3.17533)
|
||||
Comm time (%) = 0.000724316 (0.956155)
|
||||
Outpt time (%) = 0.00472283 (6.23452)
|
||||
Other time (%) = 0.0094707 (12.5021)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 117 ave 117 max 117 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 4020 ave 4020 max 4020 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 4020
|
||||
Ave neighs/atom = 9.57143
|
||||
Neighbor list builds = 15
|
||||
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 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36773 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
539 0 -2.8963524 0 -2.1448516 3.8101192 475.97994
|
||||
540 0 -2.8284353 0 -2.3728207 4.3388795 475.97994
|
||||
550 0 -2.7618007 0 -2.7173482 5.1686742 476.1911
|
||||
560 0 -2.7775101 0 -2.7536284 5.1254483 476.0715
|
||||
570 0 -2.8018137 0 -2.7801844 4.875653 479.07433
|
||||
580 0 -2.8348619 0 -2.8106477 4.6622148 479.08037
|
||||
590 0 -2.8478953 0 -2.8242027 4.5831784 478.89146
|
||||
600 0 -2.8561474 0 -2.8313225 4.4709421 479.12303
|
||||
610 0 -2.8607838 0 -2.8355791 4.3763977 480.83847
|
||||
620 0 -2.8644617 0 -2.838614 4.3067029 481.24727
|
||||
630 0 -2.8661483 0 -2.8401307 4.2724321 481.24727
|
||||
640 0 -2.8729811 0 -2.845837 4.1671583 481.57706
|
||||
650 0 -2.8819751 0 -2.8539942 4.0710845 481.94034
|
||||
660 0 -2.8847714 0 -2.8566531 4.0337696 482.16244
|
||||
670 0 -2.8862614 0 -2.8578008 4.0074194 482.16244
|
||||
676 0 -2.8863082 0 -2.8579227 4.0016092 482.42577
|
||||
Loop time of 0.133903 on 1 procs for 137 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-2.14485156833 -2.8579216319 -2.85792271133
|
||||
Force two-norm initial, final = 575.194 2.83836
|
||||
Force max component initial, final = 246.366 0.900012
|
||||
Final line search alpha, max atom move = 5.35906e-05 4.82321e-05
|
||||
Iterations, force evaluations = 137 541
|
||||
|
||||
Pair time (%) = 0.101857 (76.0677)
|
||||
Neigh time (%) = 0.00354767 (2.64944)
|
||||
Comm time (%) = 0.00121427 (0.906826)
|
||||
Outpt time (%) = 0.0110219 (8.23123)
|
||||
Other time (%) = 0.0162623 (12.1449)
|
||||
|
||||
Nlocal: 420 ave 420 max 420 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 117 ave 117 max 117 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 4067 ave 4067 max 4067 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 4067
|
||||
Ave neighs/atom = 9.68333
|
||||
Neighbor list builds = 22
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,370 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
# 2d indenter simulation with minimization instead of dynamics
|
||||
|
||||
dimension 2
|
||||
boundary p s p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice hex 0.9
|
||||
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
|
||||
region box block 0 20 0 10 -0.25 0.25
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
|
||||
2 by 2 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 420 atoms
|
||||
|
||||
mass * 1.0
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
|
||||
# define groups
|
||||
|
||||
region 1 block INF INF INF 1.25 INF INF
|
||||
group lower region 1
|
||||
60 atoms in group lower
|
||||
group mobile subtract all lower
|
||||
360 atoms in group mobile
|
||||
set group lower type 2
|
||||
60 settings made for type
|
||||
|
||||
# initial velocities
|
||||
|
||||
fix 2 lower setforce 0.0 0.0 0.0
|
||||
|
||||
# indenter
|
||||
|
||||
fix 5 all enforce2d
|
||||
|
||||
# minimize with indenter
|
||||
|
||||
thermo 10
|
||||
|
||||
dump 1 all atom 10 dump.indent
|
||||
dump_modify 1 scale no
|
||||
|
||||
minimize 1.0e-6 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36247 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898
|
||||
10 0 -3.1801584 0 -3.1801584 -1.3058039 441.04528
|
||||
20 0 -3.1831474 0 -3.1831474 -1.2345239 438.53563
|
||||
30 0 -3.1861452 0 -3.1861452 -1.0910037 438.78112
|
||||
40 0 -3.1901049 0 -3.1901049 -0.84865219 435.53833
|
||||
50 0 -3.1904808 0 -3.1904808 -0.81510177 435.53833
|
||||
60 0 -3.1906458 0 -3.1906458 -0.78391529 435.53833
|
||||
70 0 -3.190782 0 -3.190782 -0.75177925 435.53833
|
||||
74 0 -3.1908431 0 -3.1908431 -0.73891689 435.53833
|
||||
Loop time of 0.215456 on 4 procs for 74 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-3.17275755126 -3.19084058139 -3.19084306435
|
||||
Force two-norm initial, final = 6.74302 0.560503
|
||||
Force max component initial, final = 1.46877 0.0658891
|
||||
Final line search alpha, max atom move = 0.00643447 0.000423962
|
||||
Iterations, force evaluations = 74 411
|
||||
|
||||
Pair time (%) = 0.022081 (10.2485)
|
||||
Neigh time (%) = 0.000195861 (0.0909054)
|
||||
Comm time (%) = 0.107793 (50.0301)
|
||||
Outpt time (%) = 0.0101855 (4.72744)
|
||||
Other time (%) = 0.0752007 (34.9031)
|
||||
|
||||
Nlocal: 105 ave 111 max 99 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
Nghost: 84 ave 90 max 78 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
Neighs: 895 ave 911 max 888 min
|
||||
Histogram: 2 1 0 0 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 3580
|
||||
Ave neighs/atom = 8.52381
|
||||
Neighbor list builds = 4
|
||||
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 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36251 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
74 0 -3.1908431 0 -2.0624134 -0.73821482 435.95253
|
||||
80 0 -3.1521235 0 -3.1418193 -0.26108213 435.95257
|
||||
90 0 -3.1725009 0 -3.1715057 -0.36505532 436.10564
|
||||
100 0 -3.177093 0 -3.1759292 -0.36788198 436.07327
|
||||
110 0 -3.1795715 0 -3.1784814 -0.32383634 435.95359
|
||||
120 0 -3.1802472 0 -3.1794125 -0.28110358 435.12253
|
||||
130 0 -3.1808946 0 -3.1801058 -0.22616311 434.75819
|
||||
140 0 -3.1811811 0 -3.1804555 -0.16882959 433.62172
|
||||
148 0 -3.1812301 0 -3.1805215 -0.16062302 434.1409
|
||||
Loop time of 0.224046 on 4 procs for 74 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-2.06241337528 -3.18051942016 -3.18052152763
|
||||
Force two-norm initial, final = 1731.02 0.458909
|
||||
Force max component initial, final = 1265.65 0.221751
|
||||
Final line search alpha, max atom move = 0.00250114 0.00055463
|
||||
Iterations, force evaluations = 74 356
|
||||
|
||||
Pair time (%) = 0.0191688 (8.55574)
|
||||
Neigh time (%) = 0.00120753 (0.538965)
|
||||
Comm time (%) = 0.100357 (44.7932)
|
||||
Outpt time (%) = 0.0105996 (4.731)
|
||||
Other time (%) = 0.0927126 (41.3811)
|
||||
|
||||
Nlocal: 105 ave 111 max 99 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
Nghost: 87 ave 90 max 84 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
Neighs: 896 ave 999 max 791 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 3584
|
||||
Ave neighs/atom = 8.53333
|
||||
Neighbor list builds = 27
|
||||
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 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36251 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
148 0 -3.1812301 0 -0.18956754 -0.1604829 434.51995
|
||||
150 0 -3.095721 0 -1.4570917 0.56252386 434.51977
|
||||
160 0 -3.0094505 0 -2.8879891 1.6056155 434.51159
|
||||
170 0 -3.0712576 0 -3.0461099 1.3150004 434.48634
|
||||
180 0 -3.0919922 0 -3.0805103 1.2089866 434.4778
|
||||
190 0 -3.1001557 0 -3.091098 1.1597663 434.92027
|
||||
192 0 -3.1001613 0 -3.0911135 1.1597453 434.92027
|
||||
Loop time of 0.0922478 on 4 procs for 44 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-0.189567544179 -3.09111043936 -3.09111351567
|
||||
Force two-norm initial, final = 1762.82 7.39274
|
||||
Force max component initial, final = 924.443 2.0665
|
||||
Final line search alpha, max atom move = 2.33508e-05 4.82545e-05
|
||||
Iterations, force evaluations = 44 130
|
||||
|
||||
Pair time (%) = 0.00678003 (7.3498)
|
||||
Neigh time (%) = 0.000626624 (0.679283)
|
||||
Comm time (%) = 0.0388998 (42.1689)
|
||||
Outpt time (%) = 0.00712276 (7.72133)
|
||||
Other time (%) = 0.0388185 (42.0807)
|
||||
|
||||
Nlocal: 105 ave 111 max 98 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||
Nghost: 93.5 ave 96 max 92 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
Neighs: 918 ave 999 max 823 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 3672
|
||||
Ave neighs/atom = 8.74286
|
||||
Neighbor list builds = 14
|
||||
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 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36251 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
192 0 -3.1001613 0 2.1397449 1.1596258 434.96505
|
||||
200 0 -2.5007873 0 -1.92419 5.8474143 434.96
|
||||
210 0 -2.7571181 0 -2.6183912 4.3908294 436.40494
|
||||
220 0 -2.8469394 0 -2.7899856 3.8274551 440.10986
|
||||
230 0 -2.9049319 0 -2.8826176 3.4460145 443.45437
|
||||
240 0 -2.9276486 0 -2.9111566 3.2520705 444.18526
|
||||
250 0 -2.9445729 0 -2.9354012 3.0848831 443.92809
|
||||
260 0 -2.9641063 0 -2.9564606 2.8101826 451.23574
|
||||
270 0 -2.9903407 0 -2.9832949 2.5127065 453.82669
|
||||
280 0 -3.0140859 0 -3.0083556 2.3384981 456.42508
|
||||
290 0 -3.0184171 0 -3.0127622 2.3081304 454.69284
|
||||
300 0 -3.0268999 0 -3.0208085 2.2262732 455.83178
|
||||
310 0 -3.0279478 0 -3.0218766 2.2095343 454.93707
|
||||
311 0 -3.0279511 0 -3.0218794 2.2095092 454.93707
|
||||
Loop time of 0.25761 on 4 procs for 119 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
2.13974493524 -3.02187658409 -3.02187944028
|
||||
Force two-norm initial, final = 2364.71 5.58912
|
||||
Force max component initial, final = 1047.79 1.30644
|
||||
Final line search alpha, max atom move = 3.71246e-05 4.8501e-05
|
||||
Iterations, force evaluations = 119 376
|
||||
|
||||
Pair time (%) = 0.0203169 (7.8867)
|
||||
Neigh time (%) = 0.00125414 (0.486838)
|
||||
Comm time (%) = 0.108068 (41.9502)
|
||||
Outpt time (%) = 0.0182751 (7.0941)
|
||||
Other time (%) = 0.109696 (42.5822)
|
||||
|
||||
Nlocal: 105 ave 110 max 98 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 0 2
|
||||
Nghost: 96 ave 100 max 90 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 0 2
|
||||
Neighs: 941.25 ave 1025 max 839 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 3765
|
||||
Ave neighs/atom = 8.96429
|
||||
Neighbor list builds = 26
|
||||
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 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36255 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
311 0 -3.0279511 0 6.9389112 2.2069729 455.45989
|
||||
320 0 -2.2777436 0 -1.4982915 8.0579872 455.4549
|
||||
330 0 -2.5894029 0 -2.4615958 6.423689 456.60369
|
||||
340 0 -2.721932 0 -2.6874426 5.4815336 460.86823
|
||||
350 0 -2.840306 0 -2.8167483 4.5352584 466.35175
|
||||
360 0 -2.8777332 0 -2.8546042 4.2030136 465.89752
|
||||
370 0 -2.9346094 0 -2.9190825 3.5036472 467.98916
|
||||
380 0 -2.9530714 0 -2.9366932 3.3587171 468.16677
|
||||
390 0 -2.9623386 0 -2.9455153 3.2827574 468.16677
|
||||
400 0 -2.9695202 0 -2.9530478 3.2196447 469.09638
|
||||
410 0 -2.9852569 0 -2.9686584 3.0770278 470.62895
|
||||
420 0 -2.9953623 0 -2.9793025 2.9909952 470.8922
|
||||
430 0 -2.9975757 0 -2.9809236 2.9604675 471.57978
|
||||
436 0 -2.9985868 0 -2.9813144 2.9474782 471.23734
|
||||
Loop time of 0.289543 on 4 procs for 125 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
6.93891120218 -2.98131311316 -2.981314398
|
||||
Force two-norm initial, final = 3550.67 6.45366
|
||||
Force max component initial, final = 1419.72 1.884
|
||||
Final line search alpha, max atom move = 1.2714e-05 2.39531e-05
|
||||
Iterations, force evaluations = 125 434
|
||||
|
||||
Pair time (%) = 0.0238197 (8.22666)
|
||||
Neigh time (%) = 0.00136173 (0.470303)
|
||||
Comm time (%) = 0.125435 (43.3219)
|
||||
Outpt time (%) = 0.0180767 (6.24318)
|
||||
Other time (%) = 0.120849 (41.738)
|
||||
|
||||
Nlocal: 105 ave 121 max 88 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
Nghost: 95.5 ave 104 max 86 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 1 1
|
||||
Neighs: 966.5 ave 1191 max 735 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 3866
|
||||
Ave neighs/atom = 9.20476
|
||||
Neighbor list builds = 28
|
||||
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 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36293 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
436 0 -2.9985868 0 -2.4239206 2.9478011 471.18571
|
||||
440 0 -2.8166144 0 -2.7382486 4.3967122 471.19197
|
||||
450 0 -2.8764026 0 -2.8310192 4.0942123 471.21606
|
||||
460 0 -2.8805925 0 -2.8478712 4.0748546 472.00217
|
||||
470 0 -2.8864852 0 -2.8605778 4.0312192 472.67989
|
||||
480 0 -2.8898248 0 -2.8678631 3.9542855 475.03785
|
||||
490 0 -2.893791 0 -2.8710437 3.8965844 474.2549
|
||||
500 0 -2.8955486 0 -2.8767179 3.803347 477.13514
|
||||
510 0 -2.8970704 0 -2.8807102 3.7328017 478.68259
|
||||
520 0 -2.9005241 0 -2.884383 3.6654603 478.68259
|
||||
530 0 -2.9058489 0 -2.8923006 3.5085931 480.92479
|
||||
540 0 -2.910759 0 -2.8955936 3.3712074 484.42745
|
||||
550 0 -2.9164927 0 -2.9013938 3.3385686 482.53381
|
||||
560 0 -2.9516699 0 -2.9366584 2.9939337 486.68956
|
||||
570 0 -2.9994108 0 -2.9879038 2.5947902 492.89309
|
||||
580 0 -3.0095975 0 -2.9989197 2.5157328 493.76136
|
||||
590 0 -3.0194304 0 -3.0080499 2.3401785 495.56145
|
||||
600 0 -3.0211052 0 -3.0098256 2.3243561 495.56145
|
||||
610 0 -3.0325078 0 -3.0223848 2.1752451 495.48473
|
||||
620 0 -3.035681 0 -3.025198 2.1414912 495.33905
|
||||
630 0 -3.0370734 0 -3.0266573 2.104713 496.55651
|
||||
640 0 -3.0374264 0 -3.0271748 2.1054757 495.93844
|
||||
643 0 -3.0374266 0 -3.027195 2.1055236 495.93844
|
||||
Loop time of 0.57116 on 4 procs for 207 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-2.42392055478 -3.02719421293 -3.02719500834
|
||||
Force two-norm initial, final = 509.654 2.21767
|
||||
Force max component initial, final = 213.307 0.721585
|
||||
Final line search alpha, max atom move = 6.72413e-05 4.85203e-05
|
||||
Iterations, force evaluations = 207 910
|
||||
|
||||
Pair time (%) = 0.0498471 (8.72733)
|
||||
Neigh time (%) = 0.00203168 (0.355712)
|
||||
Comm time (%) = 0.254625 (44.5803)
|
||||
Outpt time (%) = 0.0316057 (5.53359)
|
||||
Other time (%) = 0.233051 (40.803)
|
||||
|
||||
Nlocal: 105 ave 123 max 88 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 99 ave 107 max 90 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
Neighs: 934.75 ave 1156 max 712 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 3739
|
||||
Ave neighs/atom = 8.90238
|
||||
Neighbor list builds = 42
|
||||
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 1.0e-6 1000 1000
|
||||
Memory usage per processor = 2.36309 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press Volume
|
||||
643 0 -3.0374266 0 -2.460799 2.1045374 496.17084
|
||||
650 0 -2.9185333 0 -2.8659901 3.1963665 496.16373
|
||||
660 0 -2.9409566 0 -2.9037554 3.0951938 496.34856
|
||||
670 0 -2.941145 0 -2.9159259 3.1327325 496.53636
|
||||
680 0 -2.9427263 0 -2.9183455 3.1295139 496.33168
|
||||
681 0 -2.9427264 0 -2.9183458 3.1295136 496.33168
|
||||
Loop time of 0.109531 on 4 procs for 38 steps with 420 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-2.46079895643 -2.9183454976 -2.91834578686
|
||||
Force two-norm initial, final = 513.774 9.82806
|
||||
Force max component initial, final = 247.058 2.42683
|
||||
Final line search alpha, max atom move = 1.25538e-06 3.04659e-06
|
||||
Iterations, force evaluations = 38 173
|
||||
|
||||
Pair time (%) = 0.00946778 (8.64389)
|
||||
Neigh time (%) = 0.000327587 (0.29908)
|
||||
Comm time (%) = 0.0487782 (44.5335)
|
||||
Outpt time (%) = 0.00580919 (5.30367)
|
||||
Other time (%) = 0.0451487 (41.2199)
|
||||
|
||||
Nlocal: 105 ave 125 max 86 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
Nghost: 98.5 ave 107 max 88 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 0 2
|
||||
Neighs: 966 ave 1210 max 717 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 3864
|
||||
Ave neighs/atom = 9.2
|
||||
Neighbor list builds = 7
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,55 +0,0 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
# 2d indenter simulation with minimization instead of dynamics
|
||||
|
||||
dimension 2
|
||||
boundary p s p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice hex 0.9
|
||||
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
|
||||
region box block 0 20 0 10 -0.25 0.25
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
|
||||
1 by 1 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 420 atoms
|
||||
|
||||
mass * 1.0
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
|
||||
# define groups
|
||||
|
||||
region 1 block INF INF INF 1.25 INF INF
|
||||
group lower region 1
|
||||
60 atoms in group lower
|
||||
group mobile subtract all lower
|
||||
360 atoms in group mobile
|
||||
set group lower type 2
|
||||
60 settings made for type
|
||||
|
||||
# initial velocities
|
||||
|
||||
fix 2 lower setforce 0.0 0.0 0.0
|
||||
|
||||
# indenter
|
||||
|
||||
fix 5 all enforce2d
|
||||
|
||||
# minimize with indenter
|
||||
|
||||
thermo 10
|
||||
|
||||
dump 1 all atom 10 dump.indent
|
||||
dump_modify 1 scale no
|
||||
|
||||
minimize 1.0e-6 1000 1000
|
||||
ERROR: Illegal minimize command
|
||||
|
|
@ -1,55 +0,0 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
# 2d indenter simulation with minimization instead of dynamics
|
||||
|
||||
dimension 2
|
||||
boundary p s p
|
||||
|
||||
atom_style atomic
|
||||
neighbor 0.3 bin
|
||||
neigh_modify delay 5
|
||||
|
||||
# create geometry
|
||||
|
||||
lattice hex 0.9
|
||||
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
|
||||
region box block 0 20 0 10 -0.25 0.25
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
|
||||
2 by 2 by 1 processor grid
|
||||
create_atoms 1 box
|
||||
Created 420 atoms
|
||||
|
||||
mass * 1.0
|
||||
|
||||
# LJ potentials
|
||||
|
||||
pair_style lj/cut 2.5
|
||||
pair_coeff * * 1.0 1.0 2.5
|
||||
|
||||
# define groups
|
||||
|
||||
region 1 block INF INF INF 1.25 INF INF
|
||||
group lower region 1
|
||||
60 atoms in group lower
|
||||
group mobile subtract all lower
|
||||
360 atoms in group mobile
|
||||
set group lower type 2
|
||||
60 settings made for type
|
||||
|
||||
# initial velocities
|
||||
|
||||
fix 2 lower setforce 0.0 0.0 0.0
|
||||
|
||||
# indenter
|
||||
|
||||
fix 5 all enforce2d
|
||||
|
||||
# minimize with indenter
|
||||
|
||||
thermo 10
|
||||
|
||||
dump 1 all atom 10 dump.indent
|
||||
dump_modify 1 scale no
|
||||
|
||||
minimize 1.0e-6 1000 1000
|
||||
ERROR: Illegal minimize command
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# Test of MEAM potential for SiC system
|
||||
|
||||
units metal
|
||||
|
|
@ -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 0.128097 on 1 procs for 100 steps with 128 atoms
|
||||
Loop time of 0.127235 on 1 procs for 100 steps with 128 atoms
|
||||
|
||||
Pair time (%) = 0.1211 (94.538)
|
||||
Neigh time (%) = 0.00314951 (2.45869)
|
||||
Comm time (%) = 0.00083971 (0.655527)
|
||||
Outpt time (%) = 0.00229883 (1.7946)
|
||||
Other time (%) = 0.00070858 (0.553159)
|
||||
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)
|
||||
|
||||
Nlocal: 128 ave 128 max 128 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# Test of MEAM potential for SiC system
|
||||
|
||||
units metal
|
||||
|
|
@ -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 0.151693 on 4 procs for 100 steps with 128 atoms
|
||||
Loop time of 0.137805 on 4 procs for 100 steps with 128 atoms
|
||||
|
||||
Pair time (%) = 0.101719 (67.0561)
|
||||
Neigh time (%) = 0.00101835 (0.671322)
|
||||
Comm time (%) = 0.03768 (24.8397)
|
||||
Outpt time (%) = 0.00980991 (6.46697)
|
||||
Other time (%) = 0.0014652 (0.965902)
|
||||
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)
|
||||
|
||||
Nlocal: 32 ave 35 max 29 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# 3d metal shear simulation
|
||||
|
||||
units metal
|
||||
|
|
@ -70,13 +70,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
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 2.47236 on 1 procs for 100 steps with 1912 atoms
|
||||
Loop time of 2.46315 on 1 procs for 100 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 2.43871 (98.6388)
|
||||
Neigh time (%) = 0.0216179 (0.874382)
|
||||
Comm time (%) = 0.00265622 (0.107437)
|
||||
Outpt time (%) = 0.000174284 (0.00704929)
|
||||
Other time (%) = 0.00920439 (0.372291)
|
||||
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)
|
||||
|
||||
Nlocal: 1912 ave 1912 max 1912 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -140,13 +140,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
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 78.2034 on 1 procs for 3000 steps with 1912 atoms
|
||||
Loop time of 77.7739 on 1 procs for 3000 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 76.8213 (98.2327)
|
||||
Neigh time (%) = 0.932473 (1.19237)
|
||||
Comm time (%) = 0.0822167 (0.105132)
|
||||
Outpt time (%) = 0.0906973 (0.115976)
|
||||
Other time (%) = 0.276702 (0.353824)
|
||||
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)
|
||||
|
||||
Nlocal: 1912 ave 1912 max 1912 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# 3d metal shear simulation
|
||||
|
||||
units metal
|
||||
|
|
@ -70,13 +70,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
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 0.734527 on 4 procs for 100 steps with 1912 atoms
|
||||
Loop time of 0.745548 on 4 procs for 100 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 0.680507 (92.6457)
|
||||
Neigh time (%) = 0.00553721 (0.753847)
|
||||
Comm time (%) = 0.0373332 (5.08262)
|
||||
Outpt time (%) = 0.00154328 (0.210106)
|
||||
Other time (%) = 0.00960594 (1.30777)
|
||||
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)
|
||||
|
||||
Nlocal: 478 ave 486 max 469 min
|
||||
Histogram: 1 0 1 0 0 0 0 0 1 1
|
||||
|
|
@ -140,13 +140,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
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 23.4653 on 4 procs for 3000 steps with 1912 atoms
|
||||
Loop time of 23.6418 on 4 procs for 3000 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 21.6185 (92.1295)
|
||||
Neigh time (%) = 0.239488 (1.0206)
|
||||
Comm time (%) = 1.21423 (5.17458)
|
||||
Outpt time (%) = 0.120244 (0.512431)
|
||||
Other time (%) = 0.272872 (1.16287)
|
||||
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)
|
||||
|
||||
Nlocal: 478 ave 516 max 442 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
|
|
@ -36,13 +36,13 @@ Step Temp E_pair E_mol TotEng Press
|
|||
150 1.6324555 -4.7286791 0 -2.280608 5.9589514
|
||||
200 1.6630725 -4.7750988 0 -2.2811136 5.7364886
|
||||
250 1.6275257 -4.7224992 0 -2.281821 5.9567365
|
||||
Loop time of 1.26399 on 1 procs for 250 steps with 4000 atoms
|
||||
Loop time of 1.26535 on 1 procs for 250 steps with 4000 atoms
|
||||
|
||||
Pair time (%) = 1.06591 (84.3285)
|
||||
Neigh time (%) = 0.115021 (9.09978)
|
||||
Comm time (%) = 0.0208371 (1.64851)
|
||||
Outpt time (%) = 0.0314393 (2.4873)
|
||||
Other time (%) = 0.0307903 (2.43595)
|
||||
Pair time (%) = 1.06667 (84.2988)
|
||||
Neigh time (%) = 0.115899 (9.15944)
|
||||
Comm time (%) = 0.0208733 (1.64961)
|
||||
Outpt time (%) = 0.030946 (2.44566)
|
||||
Other time (%) = 0.030956 (2.44645)
|
||||
|
||||
Nlocal: 4000 ave 4000 max 4000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
units lj
|
||||
|
|
@ -36,13 +36,13 @@ Step Temp E_pair E_mol TotEng Press
|
|||
150 1.6596605 -4.7699432 0 -2.2810749 5.7830138
|
||||
200 1.6371874 -4.7365462 0 -2.2813789 5.9246674
|
||||
250 1.6323462 -4.7292021 0 -2.2812949 5.9762238
|
||||
Loop time of 0.528738 on 4 procs for 250 steps with 4000 atoms
|
||||
Loop time of 0.513801 on 4 procs for 250 steps with 4000 atoms
|
||||
|
||||
Pair time (%) = 0.273858 (51.7947)
|
||||
Neigh time (%) = 0.0298688 (5.64908)
|
||||
Comm time (%) = 0.176623 (33.4046)
|
||||
Outpt time (%) = 0.0376115 (7.11346)
|
||||
Other time (%) = 0.0107763 (2.03813)
|
||||
Pair time (%) = 0.274517 (53.4287)
|
||||
Neigh time (%) = 0.0297618 (5.79247)
|
||||
Comm time (%) = 0.161471 (31.4267)
|
||||
Outpt time (%) = 0.0367872 (7.15982)
|
||||
Other time (%) = 0.011264 (2.19229)
|
||||
|
||||
Nlocal: 1000 ave 1010 max 982 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 0 2
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# 2d micelle simulation
|
||||
|
||||
dimension 2
|
||||
|
|
@ -61,14 +61,14 @@ Step Temp E_pair E_mol TotEng Press
|
|||
900 0.45 0.47785593 0.10150857 1.0289895 5.7765975
|
||||
950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245
|
||||
1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568
|
||||
Loop time of 0.302833 on 1 procs for 1000 steps with 1200 atoms
|
||||
Loop time of 0.297276 on 1 procs for 1000 steps with 1200 atoms
|
||||
|
||||
Pair time (%) = 0.204313 (67.4672)
|
||||
Bond time (%) = 0.0202148 (6.67523)
|
||||
Neigh time (%) = 0.0272338 (8.99302)
|
||||
Comm time (%) = 0.00609612 (2.01303)
|
||||
Outpt time (%) = 0.000386715 (0.127699)
|
||||
Other time (%) = 0.0445886 (14.7238)
|
||||
Pair time (%) = 0.201298 (67.7143)
|
||||
Bond time (%) = 0.0200503 (6.74467)
|
||||
Neigh time (%) = 0.0270455 (9.09777)
|
||||
Comm time (%) = 0.00604391 (2.0331)
|
||||
Outpt time (%) = 0.000415564 (0.13979)
|
||||
Other time (%) = 0.0424223 (14.2703)
|
||||
|
||||
Nlocal: 1200 ave 1200 max 1200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -177,14 +177,14 @@ Step Temp E_pair E_mol TotEng Press
|
|||
58000 0.46008975 -2.1189366 0.059119033 -1.6001112 0.6781833
|
||||
59000 0.45675715 -2.1231353 0.061231406 -1.6055274 0.62271773
|
||||
60000 0.45937135 -2.1293456 0.068515696 -1.6018413 0.52284735
|
||||
Loop time of 25.4408 on 1 procs for 60000 steps with 1200 atoms
|
||||
Loop time of 25.3105 on 1 procs for 60000 steps with 1200 atoms
|
||||
|
||||
Pair time (%) = 17.8166 (70.0317)
|
||||
Bond time (%) = 1.20161 (4.72316)
|
||||
Neigh time (%) = 3.07406 (12.0832)
|
||||
Comm time (%) = 0.558109 (2.19376)
|
||||
Outpt time (%) = 0.221009 (0.868722)
|
||||
Other time (%) = 2.56937 (10.0994)
|
||||
Pair time (%) = 17.6685 (69.8071)
|
||||
Bond time (%) = 1.20922 (4.77754)
|
||||
Neigh time (%) = 3.06453 (12.1077)
|
||||
Comm time (%) = 0.563715 (2.2272)
|
||||
Outpt time (%) = 0.221933 (0.876844)
|
||||
Other time (%) = 2.58258 (10.2036)
|
||||
|
||||
Nlocal: 1200 ave 1200 max 1200 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# 2d micelle simulation
|
||||
|
||||
dimension 2
|
||||
|
|
@ -61,14 +61,14 @@ Step Temp E_pair E_mol TotEng Press
|
|||
900 0.45 0.47785593 0.10150857 1.0289895 5.7765975
|
||||
950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245
|
||||
1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568
|
||||
Loop time of 0.427121 on 4 procs for 1000 steps with 1200 atoms
|
||||
Loop time of 0.466612 on 4 procs for 1000 steps with 1200 atoms
|
||||
|
||||
Pair time (%) = 0.0592797 (13.8789)
|
||||
Bond time (%) = 0.00585318 (1.37038)
|
||||
Neigh time (%) = 0.0079177 (1.85374)
|
||||
Comm time (%) = 0.289092 (67.6839)
|
||||
Outpt time (%) = 0.00772536 (1.80871)
|
||||
Other time (%) = 0.0572526 (13.4043)
|
||||
Pair time (%) = 0.0573775 (12.2966)
|
||||
Bond time (%) = 0.00575542 (1.23345)
|
||||
Neigh time (%) = 0.00773978 (1.65872)
|
||||
Comm time (%) = 0.324558 (69.5563)
|
||||
Outpt time (%) = 0.00922787 (1.97763)
|
||||
Other time (%) = 0.0619534 (13.2773)
|
||||
|
||||
Nlocal: 300 ave 305 max 292 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 1 1
|
||||
|
|
@ -177,14 +177,14 @@ Step Temp E_pair E_mol TotEng Press
|
|||
58000 0.44119675 -2.1123324 0.061570128 -1.6099332 0.80512516
|
||||
59000 0.44879198 -2.0998451 0.052529358 -1.5988977 0.81118174
|
||||
60000 0.46206126 -2.1178369 0.06448607 -1.5916746 0.63817566
|
||||
Loop time of 31.5339 on 4 procs for 60000 steps with 1200 atoms
|
||||
Loop time of 28.7051 on 4 procs for 60000 steps with 1200 atoms
|
||||
|
||||
Pair time (%) = 4.97391 (15.7732)
|
||||
Bond time (%) = 0.336061 (1.06571)
|
||||
Neigh time (%) = 0.830375 (2.63328)
|
||||
Comm time (%) = 21.0203 (66.6594)
|
||||
Outpt time (%) = 0.272605 (0.864484)
|
||||
Other time (%) = 4.10066 (13.004)
|
||||
Pair time (%) = 5.05108 (17.5965)
|
||||
Bond time (%) = 0.344917 (1.20159)
|
||||
Neigh time (%) = 0.827161 (2.88159)
|
||||
Comm time (%) = 18.4397 (64.2386)
|
||||
Outpt time (%) = 0.268331 (0.934785)
|
||||
Other time (%) = 3.77385 (13.147)
|
||||
|
||||
Nlocal: 300 ave 304 max 288 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 3
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
|
|
@ -45,13 +45,13 @@ Step Temp E_pair E_mol TotEng Press
|
|||
800 3.3016845 -0.76574803 0 2.5318094 15.639063
|
||||
900 3.4631643 -0.92710879 0 2.5317266 14.770503
|
||||
1000 3.3142629 -0.77918518 0 2.5309349 15.655215
|
||||
Loop time of 0.347194 on 1 procs for 1000 steps with 800 atoms
|
||||
Loop time of 0.347681 on 1 procs for 1000 steps with 800 atoms
|
||||
|
||||
Pair time (%) = 0.231744 (66.7477)
|
||||
Neigh time (%) = 0.0636952 (18.3457)
|
||||
Comm time (%) = 0.0082705 (2.3821)
|
||||
Outpt time (%) = 0.0125039 (3.60141)
|
||||
Other time (%) = 0.0309803 (8.92307)
|
||||
Pair time (%) = 0.231485 (66.5796)
|
||||
Neigh time (%) = 0.0640256 (18.4151)
|
||||
Comm time (%) = 0.00844383 (2.42862)
|
||||
Outpt time (%) = 0.0124822 (3.59012)
|
||||
Other time (%) = 0.0312445 (8.98655)
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -70,44 +70,41 @@ neigh_modify delay 0 every 1 check yes
|
|||
dump_modify 1 every 25
|
||||
thermo 50
|
||||
minimize 1.0e-6 0.001 1000 10000
|
||||
Memory usage per processor = 2.16199 Mbytes
|
||||
Memory usage per processor = 2.39088 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 3.3142629 -0.77918518 0 2.5309349 15.655215
|
||||
1050 3.3142629 -2.8169324 0 0.49318768 1.6991832
|
||||
1100 3.3142629 -2.861172 0 0.4489481 1.6197458
|
||||
1150 3.3142629 -2.8697401 0 0.44037994 1.6413078
|
||||
1200 3.3142629 -2.8763859 0 0.4337342 1.5869118
|
||||
1250 3.3142629 -2.8934188 0 0.41670128 1.5990139
|
||||
1300 3.3142629 -2.8965883 0 0.41353175 1.654921
|
||||
1350 3.3142629 -2.8980407 0 0.41207941 1.6792847
|
||||
1400 3.3142629 -2.902264 0 0.40785611 1.6884403
|
||||
1450 3.3142629 -2.9064602 0 0.40365988 1.7024527
|
||||
1468 3.3142629 -2.9066747 0 0.40344535 1.7059968
|
||||
Loop time of 0.758161 on 1 procs for 468 steps with 800 atoms
|
||||
1050 3.3142629 -2.8174407 0 0.49267933 1.6822296
|
||||
1100 3.3142629 -2.861848 0 0.44827203 1.6310185
|
||||
1150 3.3142629 -2.8703989 0 0.4397212 1.6365187
|
||||
1200 3.3142629 -2.8767671 0 0.433353 1.5906071
|
||||
1250 3.3142629 -2.8943976 0 0.41572246 1.5744935
|
||||
1300 3.3142629 -2.9007186 0 0.40940147 1.6309092
|
||||
1311 3.3142629 -2.9007796 0 0.40934051 1.632784
|
||||
Loop time of 0.452104 on 1 procs for 311 steps with 800 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-0.779185181879 -2.90667292007 -2.90667472402
|
||||
Force two-norm initial, final = 1916.37 0.710061
|
||||
Force max component initial, final = 301.855 0.315889
|
||||
Final line search alpha, max atom move = 0.00526935 0.00166453
|
||||
Iterations, force evaluations = 468 1861
|
||||
-0.779185181879 -2.90077747697 -2.90077956617
|
||||
Force two-norm initial, final = 1916.37 0.588145
|
||||
Force max component initial, final = 301.855 0.143685
|
||||
Final line search alpha, max atom move = 0.00336226 0.000483107
|
||||
Iterations, force evaluations = 311 1065
|
||||
|
||||
Pair time (%) = 0.649628 (85.6847)
|
||||
Neigh time (%) = 0.0291052 (3.83892)
|
||||
Comm time (%) = 0.0102394 (1.35055)
|
||||
Outpt time (%) = 0.0222235 (2.93123)
|
||||
Other time (%) = 0.0469654 (6.19464)
|
||||
Pair time (%) = 0.371798 (82.2373)
|
||||
Neigh time (%) = 0.0210452 (4.65495)
|
||||
Comm time (%) = 0.00599194 (1.32534)
|
||||
Outpt time (%) = 0.0146515 (3.24075)
|
||||
Other time (%) = 0.0386171 (8.54165)
|
||||
|
||||
Nlocal: 800 ave 800 max 800 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 319 ave 319 max 319 min
|
||||
Nghost: 321 ave 321 max 321 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 7004 ave 7004 max 7004 min
|
||||
Neighs: 7027 ave 7027 max 7027 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7004
|
||||
Ave neighs/atom = 8.755
|
||||
Neighbor list builds = 93
|
||||
Total # of neighbors = 7027
|
||||
Ave neighs/atom = 8.78375
|
||||
Neighbor list builds = 67
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
||||
|
||||
units lj
|
||||
|
|
@ -45,13 +45,13 @@ Step Temp E_pair E_mol TotEng Press
|
|||
800 3.3016549 -0.7657205 0 2.5318073 15.639175
|
||||
900 3.4620767 -0.92601725 0 2.5317318 14.773629
|
||||
1000 3.287472 -0.75213644 0 2.5312262 15.801806
|
||||
Loop time of 0.510269 on 4 procs for 1000 steps with 800 atoms
|
||||
Loop time of 0.502709 on 4 procs for 1000 steps with 800 atoms
|
||||
|
||||
Pair time (%) = 0.0683098 (13.387)
|
||||
Neigh time (%) = 0.0191985 (3.76244)
|
||||
Comm time (%) = 0.319346 (62.584)
|
||||
Outpt time (%) = 0.021825 (4.27715)
|
||||
Other time (%) = 0.081589 (15.9894)
|
||||
Pair time (%) = 0.0661516 (13.159)
|
||||
Neigh time (%) = 0.0189589 (3.77135)
|
||||
Comm time (%) = 0.319127 (63.4815)
|
||||
Outpt time (%) = 0.0204435 (4.06667)
|
||||
Other time (%) = 0.0780277 (15.5215)
|
||||
|
||||
Nlocal: 200 ave 202 max 198 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
|
|
@ -70,41 +70,39 @@ neigh_modify delay 0 every 1 check yes
|
|||
dump_modify 1 every 25
|
||||
thermo 50
|
||||
minimize 1.0e-6 0.001 1000 10000
|
||||
Memory usage per processor = 2.1377 Mbytes
|
||||
Memory usage per processor = 2.36658 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
1000 3.287472 -0.75213644 0 2.5312262 15.801806
|
||||
1050 3.287472 -2.8165208 0 0.46684181 1.6792079
|
||||
1100 3.287472 -2.8541112 0 0.42925141 1.6761282
|
||||
1150 3.287472 -2.8666373 0 0.4167253 1.6812573
|
||||
1200 3.287472 -2.8718121 0 0.41155051 1.6994149
|
||||
1250 3.287472 -2.8734488 0 0.40991379 1.7128405
|
||||
1300 3.287472 -2.877455 0 0.40590759 1.7118991
|
||||
1326 3.287472 -2.8781184 0 0.40524418 1.710365
|
||||
Loop time of 0.732036 on 4 procs for 326 steps with 800 atoms
|
||||
1050 3.287472 -2.8200167 0 0.46334596 1.6521107
|
||||
1100 3.287472 -2.856397 0 0.42696564 1.6891734
|
||||
1150 3.287472 -2.8707025 0 0.41266012 1.6034818
|
||||
1200 3.287472 -2.8759474 0 0.40741522 1.5849679
|
||||
1231 3.287472 -2.8763757 0 0.40698689 1.5916795
|
||||
Loop time of 0.53279 on 4 procs for 231 steps with 800 atoms
|
||||
|
||||
Minimization stats:
|
||||
Stopping criterion = energy tolerance
|
||||
Energy initial, next-to-last, final =
|
||||
-0.752136436206 -2.87811588622 -2.8781184428
|
||||
Force two-norm initial, final = 1981.45 0.760495
|
||||
Force max component initial, final = 387.785 0.166498
|
||||
Final line search alpha, max atom move = 0.00240665 0.000400702
|
||||
Iterations, force evaluations = 326 1206
|
||||
-0.752136436206 -2.87637373255 -2.87637573409
|
||||
Force two-norm initial, final = 1981.45 0.83223
|
||||
Force max component initial, final = 387.785 0.262121
|
||||
Final line search alpha, max atom move = 0.00568957 0.00149136
|
||||
Iterations, force evaluations = 231 852
|
||||
|
||||
Pair time (%) = 0.124146 (16.959)
|
||||
Neigh time (%) = 0.00497228 (0.679239)
|
||||
Comm time (%) = 0.342775 (46.8249)
|
||||
Outpt time (%) = 0.021087 (2.88059)
|
||||
Other time (%) = 0.239055 (32.6562)
|
||||
Pair time (%) = 0.0847954 (15.9154)
|
||||
Neigh time (%) = 0.0049454 (0.928208)
|
||||
Comm time (%) = 0.244734 (45.9344)
|
||||
Outpt time (%) = 0.0135967 (2.55197)
|
||||
Other time (%) = 0.184719 (34.6701)
|
||||
|
||||
Nlocal: 200 ave 204 max 197 min
|
||||
Histogram: 1 0 1 0 1 0 0 0 0 1
|
||||
Nghost: 172.25 ave 175 max 167 min
|
||||
Histogram: 1 0 0 0 0 0 0 1 1 1
|
||||
Neighs: 1760.5 ave 1791 max 1732 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
Nlocal: 200 ave 202 max 196 min
|
||||
Histogram: 1 0 0 0 0 0 1 0 0 2
|
||||
Nghost: 169.75 ave 172 max 167 min
|
||||
Histogram: 1 0 0 0 0 0 2 0 0 1
|
||||
Neighs: 1764.75 ave 1816 max 1728 min
|
||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
||||
|
||||
Total # of neighbors = 7042
|
||||
Ave neighs/atom = 8.8025
|
||||
Total # of neighbors = 7059
|
||||
Ave neighs/atom = 8.82375
|
||||
Neighbor list builds = 54
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# 2d NEMD simulation
|
||||
|
||||
units lj
|
||||
|
|
@ -88,13 +88,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
48000 1.0444714 0.24354858 0 1.281492 5.167352 189.52855
|
||||
49000 1.0009963 0.28263617 0 1.2773762 6.3125521 189.52855
|
||||
50000 1.0897606 0.2494605 0 1.3324101 6.4210283 189.52855
|
||||
Loop time of 1.63353 on 1 procs for 50000 steps with 160 atoms
|
||||
Loop time of 1.66824 on 1 procs for 50000 steps with 160 atoms
|
||||
|
||||
Pair time (%) = 0.317105 (19.4123)
|
||||
Neigh time (%) = 0.185803 (11.3743)
|
||||
Comm time (%) = 0.103937 (6.36274)
|
||||
Outpt time (%) = 0.0301955 (1.84848)
|
||||
Other time (%) = 0.996487 (61.0022)
|
||||
Pair time (%) = 0.332488 (19.9305)
|
||||
Neigh time (%) = 0.190315 (11.4081)
|
||||
Comm time (%) = 0.0995145 (5.96525)
|
||||
Outpt time (%) = 0.030127 (1.80592)
|
||||
Other time (%) = 1.01579 (60.8902)
|
||||
|
||||
Nlocal: 160 ave 160 max 160 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# 2d NEMD simulation
|
||||
|
||||
units lj
|
||||
|
|
@ -88,13 +88,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
48000 1.0089185 0.2711447 0 1.2737574 6.3042831 189.52855
|
||||
49000 1.0584424 0.28195041 0 1.3337776 6.5027698 189.52855
|
||||
50000 1.0404332 0.28577101 0 1.3197015 6.2419453 189.52855
|
||||
Loop time of 21.0123 on 4 procs for 50000 steps with 160 atoms
|
||||
Loop time of 20.5387 on 4 procs for 50000 steps with 160 atoms
|
||||
|
||||
Pair time (%) = 0.123089 (0.585793)
|
||||
Neigh time (%) = 0.068876 (0.327788)
|
||||
Comm time (%) = 13.8892 (66.1)
|
||||
Outpt time (%) = 0.0708349 (0.337111)
|
||||
Other time (%) = 6.86039 (32.6493)
|
||||
Pair time (%) = 0.128073 (0.623569)
|
||||
Neigh time (%) = 0.0713443 (0.347365)
|
||||
Comm time (%) = 13.5524 (65.9848)
|
||||
Outpt time (%) = 0.0713268 (0.34728)
|
||||
Other time (%) = 6.71553 (32.697)
|
||||
|
||||
Nlocal: 40 ave 41 max 39 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# 2d LJ obstacle flow
|
||||
|
||||
dimension 2
|
||||
|
|
@ -113,13 +113,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
23000 1 -0.36252176 0 0.32408422 0.98605146 1457.477
|
||||
24000 1 -0.38519815 0 0.30140784 1.0132503 1466.8342
|
||||
25000 1 -0.38889832 0 0.29770766 0.99272161 1462.2441
|
||||
Loop time of 3.06261 on 1 procs for 25000 steps with 769 atoms
|
||||
Loop time of 3.10203 on 1 procs for 25000 steps with 769 atoms
|
||||
|
||||
Pair time (%) = 0.855637 (27.9382)
|
||||
Neigh time (%) = 0.193352 (6.31331)
|
||||
Comm time (%) = 0.0499125 (1.62974)
|
||||
Outpt time (%) = 0.298109 (9.73383)
|
||||
Other time (%) = 1.6656 (54.3849)
|
||||
Pair time (%) = 0.8701 (28.0494)
|
||||
Neigh time (%) = 0.199963 (6.44621)
|
||||
Comm time (%) = 0.0503469 (1.62303)
|
||||
Outpt time (%) = 0.296119 (9.54599)
|
||||
Other time (%) = 1.6855 (54.3354)
|
||||
|
||||
Nlocal: 769 ave 769 max 769 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# 2d LJ obstacle flow
|
||||
|
||||
dimension 2
|
||||
|
|
@ -113,13 +113,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
23000 1 -0.37098283 0 0.31562315 0.98141206 1460.3666
|
||||
24000 1 -0.37160721 0 0.31499877 0.98831948 1462.133
|
||||
25000 1 -0.39191532 0 0.29469067 1.0326092 1457.8187
|
||||
Loop time of 8.12032 on 4 procs for 25000 steps with 769 atoms
|
||||
Loop time of 8.08862 on 4 procs for 25000 steps with 769 atoms
|
||||
|
||||
Pair time (%) = 0.274675 (3.38257)
|
||||
Neigh time (%) = 0.0618342 (0.761475)
|
||||
Comm time (%) = 3.66549 (45.1397)
|
||||
Outpt time (%) = 0.321093 (3.95419)
|
||||
Other time (%) = 3.79723 (46.7621)
|
||||
Pair time (%) = 0.273889 (3.3861)
|
||||
Neigh time (%) = 0.0620313 (0.766896)
|
||||
Comm time (%) = 3.63789 (44.9754)
|
||||
Outpt time (%) = 0.321601 (3.97597)
|
||||
Other time (%) = 3.79321 (46.8957)
|
||||
|
||||
Nlocal: 192.25 ave 235 max 157 min
|
||||
Histogram: 1 1 0 0 0 0 1 0 0 1
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# Solvated 5-mer peptide
|
||||
|
||||
units real
|
||||
|
|
@ -71,7 +71,7 @@ TotEng = -5237.4580 KinEng = 1134.9186 Temp = 282.1005
|
|||
PotEng = -6372.3765 E_bond = 16.5572 E_angle = 36.3726
|
||||
E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945
|
||||
E_coul = 26771.8055 E_long = -33907.4679 Press = -845.4767
|
||||
---------------- Step 50 ----- CPU = 1.9242 (sec) ----------------
|
||||
---------------- Step 50 ----- CPU = 1.9084 (sec) ----------------
|
||||
TotEng = -5247.5482 KinEng = 1132.4030 Temp = 281.4752
|
||||
PotEng = -6379.9512 E_bond = 12.2118 E_angle = 31.7365
|
||||
E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1773
|
||||
|
|
@ -85,12 +85,12 @@ SHAKE stats (type/ave/delta) on step 100
|
|||
14 0.96 0
|
||||
18 0.957201 5.38003e-06
|
||||
31 104.52 0.000502302
|
||||
---------------- Step 100 ----- CPU = 3.8485 (sec) ----------------
|
||||
---------------- Step 100 ----- CPU = 3.8132 (sec) ----------------
|
||||
TotEng = -5257.9998 KinEng = 1078.0523 Temp = 267.9656
|
||||
PotEng = -6336.0521 E_bond = 14.4828 E_angle = 43.4429
|
||||
E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3270
|
||||
E_coul = 26786.2252 E_long = -33906.1028 Press = -648.6625
|
||||
---------------- Step 150 ----- CPU = 5.8168 (sec) ----------------
|
||||
---------------- Step 150 ----- CPU = 5.7645 (sec) ----------------
|
||||
TotEng = -5287.2845 KinEng = 1098.6038 Temp = 273.0740
|
||||
PotEng = -6385.8884 E_bond = 17.4924 E_angle = 32.8594
|
||||
E_dihed = 15.1624 E_impro = 1.6522 E_vdwl = 736.9699
|
||||
|
|
@ -104,12 +104,12 @@ SHAKE stats (type/ave/delta) on step 200
|
|||
14 0.96 0
|
||||
18 0.957201 3.59691e-06
|
||||
31 104.52 0.000388135
|
||||
---------------- Step 200 ----- CPU = 7.6942 (sec) ----------------
|
||||
---------------- Step 200 ----- CPU = 7.6254 (sec) ----------------
|
||||
TotEng = -5308.4506 KinEng = 1100.5139 Temp = 273.5487
|
||||
PotEng = -6408.9645 E_bond = 18.2714 E_angle = 33.3035
|
||||
E_dihed = 16.8154 E_impro = 2.6052 E_vdwl = 686.3197
|
||||
E_coul = 26735.6532 E_long = -33901.9330 Press = -1470.4759
|
||||
---------------- Step 250 ----- CPU = 9.6626 (sec) ----------------
|
||||
---------------- Step 250 ----- CPU = 9.5790 (sec) ----------------
|
||||
TotEng = -5294.1810 KinEng = 1071.1657 Temp = 266.2538
|
||||
PotEng = -6365.3468 E_bond = 14.2024 E_angle = 39.1969
|
||||
E_dihed = 19.4546 E_impro = 3.1388 E_vdwl = 753.6297
|
||||
|
|
@ -123,23 +123,23 @@ SHAKE stats (type/ave/delta) on step 300
|
|||
14 0.96 0
|
||||
18 0.957202 7.62681e-06
|
||||
31 104.52 0.000805945
|
||||
---------------- Step 300 ----- CPU = 11.6290 (sec) ----------------
|
||||
---------------- Step 300 ----- CPU = 11.5293 (sec) ----------------
|
||||
TotEng = -5251.4412 KinEng = 1123.4657 Temp = 279.2537
|
||||
PotEng = -6374.9069 E_bond = 14.2235 E_angle = 38.4664
|
||||
E_dihed = 18.1383 E_impro = 2.3705 E_vdwl = 715.5989
|
||||
E_coul = 26744.9563 E_long = -33908.6606 Press = -467.2646
|
||||
Loop time of 11.629 on 1 procs for 300 steps with 2004 atoms
|
||||
Loop time of 11.5293 on 1 procs for 300 steps with 2004 atoms
|
||||
|
||||
Pair time (%) = 8.94513 (76.9205)
|
||||
Bond time (%) = 0.0331271 (0.284865)
|
||||
Kspce time (%) = 1.26657 (10.8915)
|
||||
Neigh time (%) = 1.18585 (10.1973)
|
||||
Comm time (%) = 0.063648 (0.547319)
|
||||
Outpt time (%) = 0.00614452 (0.0528377)
|
||||
Other time (%) = 0.128576 (1.10564)
|
||||
Pair time (%) = 8.87232 (76.9545)
|
||||
Bond time (%) = 0.0325627 (0.282434)
|
||||
Kspce time (%) = 1.23912 (10.7476)
|
||||
Neigh time (%) = 1.18853 (10.3088)
|
||||
Comm time (%) = 0.0631688 (0.547897)
|
||||
Outpt time (%) = 0.00623298 (0.054062)
|
||||
Other time (%) = 0.127376 (1.1048)
|
||||
|
||||
FFT time (% of Kspce) = 0.134697 (10.6347)
|
||||
FFT Gflps 3d (1d only) = 1.22136 1.85639
|
||||
FFT time (% of Kspce) = 0.137515 (11.0978)
|
||||
FFT Gflps 3d (1d only) = 1.19633 1.84006
|
||||
|
||||
Nlocal: 2004 ave 2004 max 2004 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# Solvated 5-mer peptide
|
||||
|
||||
units real
|
||||
|
|
@ -71,7 +71,7 @@ TotEng = -5237.4580 KinEng = 1134.9186 Temp = 282.1005
|
|||
PotEng = -6372.3765 E_bond = 16.5572 E_angle = 36.3726
|
||||
E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945
|
||||
E_coul = 26771.8055 E_long = -33907.4679 Press = -845.4767
|
||||
---------------- Step 50 ----- CPU = 0.6167 (sec) ----------------
|
||||
---------------- Step 50 ----- CPU = 0.6146 (sec) ----------------
|
||||
TotEng = -5247.5482 KinEng = 1132.4030 Temp = 281.4752
|
||||
PotEng = -6379.9512 E_bond = 12.2118 E_angle = 31.7365
|
||||
E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1773
|
||||
|
|
@ -85,12 +85,12 @@ SHAKE stats (type/ave/delta) on step 100
|
|||
14 0.96 0
|
||||
18 0.957201 5.38003e-06
|
||||
31 104.52 0.000502302
|
||||
---------------- Step 100 ----- CPU = 1.2313 (sec) ----------------
|
||||
---------------- Step 100 ----- CPU = 1.2202 (sec) ----------------
|
||||
TotEng = -5257.9998 KinEng = 1078.0523 Temp = 267.9656
|
||||
PotEng = -6336.0521 E_bond = 14.4828 E_angle = 43.4429
|
||||
E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3270
|
||||
E_coul = 26786.2252 E_long = -33906.1028 Press = -648.6625
|
||||
---------------- Step 150 ----- CPU = 1.8576 (sec) ----------------
|
||||
---------------- Step 150 ----- CPU = 1.8389 (sec) ----------------
|
||||
TotEng = -5287.2845 KinEng = 1098.6039 Temp = 273.0740
|
||||
PotEng = -6385.8883 E_bond = 17.4924 E_angle = 32.8594
|
||||
E_dihed = 15.1624 E_impro = 1.6522 E_vdwl = 736.9699
|
||||
|
|
@ -104,12 +104,12 @@ SHAKE stats (type/ave/delta) on step 200
|
|||
14 0.96 0
|
||||
18 0.957201 3.59691e-06
|
||||
31 104.52 0.000388135
|
||||
---------------- Step 200 ----- CPU = 2.4670 (sec) ----------------
|
||||
---------------- Step 200 ----- CPU = 2.4447 (sec) ----------------
|
||||
TotEng = -5308.4506 KinEng = 1100.5139 Temp = 273.5487
|
||||
PotEng = -6408.9645 E_bond = 18.2714 E_angle = 33.3035
|
||||
E_dihed = 16.8154 E_impro = 2.6052 E_vdwl = 686.3197
|
||||
E_coul = 26735.6532 E_long = -33901.9330 Press = -1470.4761
|
||||
---------------- Step 250 ----- CPU = 3.0966 (sec) ----------------
|
||||
---------------- Step 250 ----- CPU = 3.0652 (sec) ----------------
|
||||
TotEng = -5294.1811 KinEng = 1071.1657 Temp = 266.2538
|
||||
PotEng = -6365.3467 E_bond = 14.2024 E_angle = 39.1969
|
||||
E_dihed = 19.4546 E_impro = 3.1388 E_vdwl = 753.6297
|
||||
|
|
@ -123,23 +123,23 @@ SHAKE stats (type/ave/delta) on step 300
|
|||
14 0.96 0
|
||||
18 0.957202 7.62685e-06
|
||||
31 104.52 0.000805946
|
||||
---------------- Step 300 ----- CPU = 3.7318 (sec) ----------------
|
||||
---------------- Step 300 ----- CPU = 3.6872 (sec) ----------------
|
||||
TotEng = -5251.4403 KinEng = 1123.4658 Temp = 279.2538
|
||||
PotEng = -6374.9062 E_bond = 14.2235 E_angle = 38.4663
|
||||
E_dihed = 18.1383 E_impro = 2.3705 E_vdwl = 715.5987
|
||||
E_coul = 26744.9572 E_long = -33908.6606 Press = -467.2532
|
||||
Loop time of 3.73245 on 4 procs for 300 steps with 2004 atoms
|
||||
Loop time of 3.6879 on 4 procs for 300 steps with 2004 atoms
|
||||
|
||||
Pair time (%) = 2.12079 (56.8203)
|
||||
Bond time (%) = 0.00990421 (0.265354)
|
||||
Kspce time (%) = 0.742123 (19.883)
|
||||
Neigh time (%) = 0.263512 (7.06005)
|
||||
Comm time (%) = 0.334954 (8.97411)
|
||||
Outpt time (%) = 0.0165711 (0.443974)
|
||||
Other time (%) = 0.244595 (6.55321)
|
||||
Pair time (%) = 2.11936 (57.4678)
|
||||
Bond time (%) = 0.00980383 (0.265838)
|
||||
Kspce time (%) = 0.720497 (19.5368)
|
||||
Neigh time (%) = 0.262099 (7.10698)
|
||||
Comm time (%) = 0.313489 (8.50047)
|
||||
Outpt time (%) = 0.0164149 (0.445101)
|
||||
Other time (%) = 0.246242 (6.67702)
|
||||
|
||||
FFT time (% of Kspce) = 0.225012 (30.3201)
|
||||
FFT Gflps 3d (1d only) = 0.731134 5.70596
|
||||
FFT time (% of Kspce) = 0.231267 (32.0983)
|
||||
FFT Gflps 3d (1d only) = 0.711359 5.61816
|
||||
|
||||
Nlocal: 501 ave 508 max 490 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
|
|
@ -1,7 +1,7 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# small Peridynamic cylinder hit by projectile
|
||||
|
||||
units si
|
||||
units si
|
||||
boundary s s s
|
||||
atom_style peri
|
||||
atom_modify map array
|
||||
|
|
@ -22,7 +22,6 @@ pair_style peri/pmb
|
|||
pair_coeff * * 1.6863e22 0.0015001 0.0005 0.25
|
||||
set group all density 2200
|
||||
3487 settings made for density
|
||||
|
||||
set group all volume 1.25e-10
|
||||
3487 settings made for volume
|
||||
velocity all set 0.0 0.0 0.0 sum no units box
|
||||
|
|
@ -55,13 +54,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
800 1.2424839e+28 2407361.6 0 8.994088e+08 1.4692969e+14 2.6348959e-06
|
||||
900 1.2358395e+28 4532520.4 0 8.9673706e+08 3.720887e+13 3.2593627e-06
|
||||
1000 1.2341057e+28 3219932.8 0 8.9417277e+08 1.9021348e+14 3.8882369e-06
|
||||
Loop time of 64.4913 on 1 procs for 1000 steps with 3487 atoms
|
||||
Loop time of 64.4987 on 1 procs for 1000 steps with 3487 atoms
|
||||
|
||||
Pair time (%) = 63.2826 (98.1258)
|
||||
Neigh time (%) = 0.855339 (1.32628)
|
||||
Comm time (%) = 0.00327039 (0.00507105)
|
||||
Outpt time (%) = 0.107231 (0.166271)
|
||||
Other time (%) = 0.242842 (0.37655)
|
||||
Pair time (%) = 63.2714 (98.0971)
|
||||
Neigh time (%) = 0.869884 (1.34868)
|
||||
Comm time (%) = 0.00331855 (0.00514514)
|
||||
Outpt time (%) = 0.107562 (0.166766)
|
||||
Other time (%) = 0.246574 (0.382292)
|
||||
|
||||
Nlocal: 3487 ave 3487 max 3487 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,7 +1,7 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# small Peridynamic cylinder hit by projectile
|
||||
|
||||
units si
|
||||
units si
|
||||
boundary s s s
|
||||
atom_style peri
|
||||
atom_modify map array
|
||||
|
|
@ -22,7 +22,6 @@ pair_style peri/pmb
|
|||
pair_coeff * * 1.6863e22 0.0015001 0.0005 0.25
|
||||
set group all density 2200
|
||||
3487 settings made for density
|
||||
|
||||
set group all volume 1.25e-10
|
||||
3487 settings made for volume
|
||||
velocity all set 0.0 0.0 0.0 sum no units box
|
||||
|
|
@ -55,13 +54,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
800 1.2424839e+28 2407361.5 0 8.994088e+08 1.4692968e+14 2.6348959e-06
|
||||
900 1.2358395e+28 4532519.9 0 8.9673706e+08 3.7208852e+13 3.2593627e-06
|
||||
1000 1.2341057e+28 3219971.4 0 8.9417285e+08 1.902153e+14 3.8882369e-06
|
||||
Loop time of 18.2142 on 4 procs for 1000 steps with 3487 atoms
|
||||
Loop time of 18.287 on 4 procs for 1000 steps with 3487 atoms
|
||||
|
||||
Pair time (%) = 15.3962 (84.5286)
|
||||
Neigh time (%) = 0.206764 (1.13518)
|
||||
Comm time (%) = 2.38466 (13.0923)
|
||||
Outpt time (%) = 0.106627 (0.585405)
|
||||
Other time (%) = 0.119937 (0.658485)
|
||||
Pair time (%) = 15.3433 (83.9031)
|
||||
Neigh time (%) = 0.207341 (1.13382)
|
||||
Comm time (%) = 2.49586 (13.6483)
|
||||
Outpt time (%) = 0.108145 (0.591376)
|
||||
Other time (%) = 0.132301 (0.72347)
|
||||
|
||||
Nlocal: 871.75 ave 923 max 823 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# Pour 2d granular particles into container
|
||||
|
||||
dimension 2
|
||||
|
|
@ -71,13 +71,13 @@ Step Atoms KinEng 1 Volume
|
|||
23000 1000 14.942624 5.4712014 5000
|
||||
24000 1000 14.298296 3.7004021 5000
|
||||
25000 1000 10.908914 2.5500866 5000
|
||||
Loop time of 5.58182 on 1 procs for 25000 steps with 1000 atoms
|
||||
Loop time of 5.53212 on 1 procs for 25000 steps with 1000 atoms
|
||||
|
||||
Pair time (%) = 2.58339 (46.2823)
|
||||
Neigh time (%) = 0.468648 (8.39597)
|
||||
Comm time (%) = 0.0169234 (0.303188)
|
||||
Outpt time (%) = 0.124487 (2.23023)
|
||||
Other time (%) = 2.38837 (42.7884)
|
||||
Pair time (%) = 2.54339 (45.975)
|
||||
Neigh time (%) = 0.470059 (8.49692)
|
||||
Comm time (%) = 0.019624 (0.354729)
|
||||
Outpt time (%) = 0.125119 (2.26168)
|
||||
Other time (%) = 2.37392 (42.9116)
|
||||
|
||||
Nlocal: 1000 ave 1000 max 1000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# Pour 2d granular particles into container
|
||||
|
||||
dimension 2
|
||||
|
|
@ -71,13 +71,13 @@ Step Atoms KinEng 1 Volume
|
|||
23000 1000 17.306905 5.9793834 5000
|
||||
24000 1000 11.279762 4.4282943 5000
|
||||
25000 1000 7.9522912 3.0106259 5000
|
||||
Loop time of 8.10175 on 4 procs for 25000 steps with 1000 atoms
|
||||
Loop time of 8.44638 on 4 procs for 25000 steps with 1000 atoms
|
||||
|
||||
Pair time (%) = 0.703973 (8.68914)
|
||||
Neigh time (%) = 0.138409 (1.70839)
|
||||
Comm time (%) = 3.44851 (42.565)
|
||||
Outpt time (%) = 0.143437 (1.77044)
|
||||
Other time (%) = 3.66742 (45.267)
|
||||
Pair time (%) = 0.759726 (8.99469)
|
||||
Neigh time (%) = 0.143218 (1.69562)
|
||||
Comm time (%) = 3.36017 (39.7824)
|
||||
Outpt time (%) = 0.144625 (1.71227)
|
||||
Other time (%) = 4.03864 (47.815)
|
||||
|
||||
Nlocal: 250 ave 506 max 0 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# Pour granular particles into chute container, then induce flow
|
||||
|
||||
atom_style granular
|
||||
|
|
@ -67,13 +67,13 @@ Step Atoms KinEng 1 Volume
|
|||
23000 3000 441.40926 35.36385 6600
|
||||
24000 3000 364.74917 21.143658 6600
|
||||
25000 3000 226.43958 23.004948 6600
|
||||
Loop time of 17.1865 on 1 procs for 25000 steps with 3000 atoms
|
||||
Loop time of 17.1158 on 1 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Pair time (%) = 10.5268 (61.2505)
|
||||
Neigh time (%) = 1.70033 (9.89342)
|
||||
Comm time (%) = 0.360461 (2.09736)
|
||||
Outpt time (%) = 0.0720272 (0.419093)
|
||||
Other time (%) = 4.52685 (26.3396)
|
||||
Pair time (%) = 10.4587 (61.1052)
|
||||
Neigh time (%) = 1.74633 (10.203)
|
||||
Comm time (%) = 0.360057 (2.10365)
|
||||
Outpt time (%) = 0.0723612 (0.422773)
|
||||
Other time (%) = 4.47842 (26.1654)
|
||||
|
||||
Nlocal: 3000 ave 3000 max 3000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -118,13 +118,13 @@ Step Atoms KinEng 1 Volume
|
|||
48000 3000 14065.725 190.17293 6600
|
||||
49000 3000 15484.049 207.26412 6600
|
||||
50000 3000 16936.074 211.47138 6600
|
||||
Loop time of 33.598 on 1 procs for 25000 steps with 3000 atoms
|
||||
Loop time of 33.3899 on 1 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Pair time (%) = 22.877 (68.0902)
|
||||
Neigh time (%) = 2.59223 (7.71543)
|
||||
Comm time (%) = 0.776961 (2.31252)
|
||||
Outpt time (%) = 0.117422 (0.349491)
|
||||
Other time (%) = 7.23445 (21.5323)
|
||||
Pair time (%) = 22.696 (67.9725)
|
||||
Neigh time (%) = 2.63325 (7.88636)
|
||||
Comm time (%) = 0.77809 (2.33031)
|
||||
Outpt time (%) = 0.118134 (0.3538)
|
||||
Other time (%) = 7.16447 (21.457)
|
||||
|
||||
Nlocal: 3000 ave 3000 max 3000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# Pour granular particles into chute container, then induce flow
|
||||
|
||||
atom_style granular
|
||||
|
|
@ -67,13 +67,13 @@ Step Atoms KinEng 1 Volume
|
|||
23000 3000 429.75161 34.235783 6600
|
||||
24000 3000 364.4473 21.966186 6600
|
||||
25000 3000 218.90078 24.596278 6600
|
||||
Loop time of 12.509 on 4 procs for 25000 steps with 3000 atoms
|
||||
Loop time of 12.4018 on 4 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Pair time (%) = 2.96945 (23.7386)
|
||||
Neigh time (%) = 0.426037 (3.40585)
|
||||
Comm time (%) = 5.36602 (42.8974)
|
||||
Outpt time (%) = 0.0964894 (0.771362)
|
||||
Other time (%) = 3.65097 (29.1868)
|
||||
Pair time (%) = 2.93148 (23.6375)
|
||||
Neigh time (%) = 0.440789 (3.55422)
|
||||
Comm time (%) = 5.24973 (42.3302)
|
||||
Outpt time (%) = 0.0958874 (0.773171)
|
||||
Other time (%) = 3.68395 (29.7049)
|
||||
|
||||
Nlocal: 750 ave 757 max 742 min
|
||||
Histogram: 1 0 0 1 0 0 0 0 1 1
|
||||
|
|
@ -118,13 +118,13 @@ Step Atoms KinEng 1 Volume
|
|||
48000 3000 16088.89 203.0547 6600
|
||||
49000 3000 17512.26 218.17825 6600
|
||||
50000 3000 18836.338 213.33912 6600
|
||||
Loop time of 17.2374 on 4 procs for 25000 steps with 3000 atoms
|
||||
Loop time of 17.9768 on 4 procs for 25000 steps with 3000 atoms
|
||||
|
||||
Pair time (%) = 6.71472 (38.9544)
|
||||
Neigh time (%) = 0.661141 (3.83551)
|
||||
Comm time (%) = 5.40643 (31.3646)
|
||||
Outpt time (%) = 0.14246 (0.826459)
|
||||
Other time (%) = 4.31264 (25.0191)
|
||||
Pair time (%) = 6.41246 (35.6707)
|
||||
Neigh time (%) = 0.669206 (3.72261)
|
||||
Comm time (%) = 6.30764 (35.0876)
|
||||
Outpt time (%) = 0.143959 (0.800805)
|
||||
Other time (%) = 4.44356 (24.7183)
|
||||
|
||||
Nlocal: 750 ave 757 max 747 min
|
||||
Histogram: 1 2 0 0 0 0 0 0 0 1
|
||||
|
|
@ -21,6 +21,6 @@ timestep 0.0625
|
|||
|
||||
dump 1 all atom 25 dump.reax.tatb
|
||||
dump_modify 1 scale no
|
||||
fix 2 all write/reax/bonds 25 bonds.reax.tatb
|
||||
fix 2 all reax/bonds 25 bonds.reax.tatb
|
||||
|
||||
run 25
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# REAX potential for RDX system
|
||||
# this run is equivalent to GRASP testreax
|
||||
|
||||
|
|
@ -39,13 +39,13 @@ Step Temp E_pair E_mol TotEng Press
|
|||
80 3.7467426883643 -2047.9462376339 0 -2047.7228710687 225.47962761808
|
||||
90 2.6678278539028 -2047.7300185675 0 -2047.5709728059 -443.01207186006
|
||||
100 2.7677479999004 -2047.863150798 0 -2047.698148177 -203.18419576651
|
||||
Loop time of 0.624502 on 1 procs for 100 steps with 21 atoms
|
||||
Loop time of 0.609099 on 1 procs for 100 steps with 21 atoms
|
||||
|
||||
Pair time (%) = 0.621737 (99.5573)
|
||||
Neigh time (%) = 0.00102305 (0.163819)
|
||||
Comm time (%) = 0.000733376 (0.117434)
|
||||
Outpt time (%) = 0.000679255 (0.108767)
|
||||
Other time (%) = 0.000328779 (0.0526466)
|
||||
Pair time (%) = 0.606263 (99.5345)
|
||||
Neigh time (%) = 0.00102758 (0.168706)
|
||||
Comm time (%) = 0.000760555 (0.124866)
|
||||
Outpt time (%) = 0.000743151 (0.122008)
|
||||
Other time (%) = 0.000304222 (0.0499463)
|
||||
|
||||
Nlocal: 21 ave 21 max 21 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# REAX potential for RDX system
|
||||
# this run is equivalent to GRASP testreax
|
||||
|
||||
|
|
@ -39,13 +39,13 @@ Step Temp E_pair E_mol TotEng Press
|
|||
80 3.7467427256751 -2047.9462376146 0 -2047.7228710472 225.47957554937
|
||||
90 2.6678279363425 -2047.7300185521 0 -2047.5709727857 -443.01208904133
|
||||
100 2.7677479912881 -2047.8631507982 0 -2047.6981481776 -203.18423218689
|
||||
Loop time of 0.975732 on 4 procs for 100 steps with 21 atoms
|
||||
Loop time of 0.971072 on 4 procs for 100 steps with 21 atoms
|
||||
|
||||
Pair time (%) = 0.751038 (76.9718)
|
||||
Neigh time (%) = 0.000374079 (0.0383383)
|
||||
Comm time (%) = 0.217836 (22.3254)
|
||||
Outpt time (%) = 0.00597531 (0.612392)
|
||||
Other time (%) = 0.000507712 (0.052034)
|
||||
Pair time (%) = 0.740989 (76.3063)
|
||||
Neigh time (%) = 0.000376165 (0.0387371)
|
||||
Comm time (%) = 0.222863 (22.9503)
|
||||
Outpt time (%) = 0.00620872 (0.639368)
|
||||
Other time (%) = 0.000634015 (0.0652902)
|
||||
|
||||
Nlocal: 5.25 ave 14 max 0 min
|
||||
Histogram: 1 0 2 0 0 0 0 0 0 1
|
||||
|
|
@ -0,0 +1,77 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
# REAX potential for TATB system
|
||||
# this run is equivalent to GRASP testtatb
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.tatb
|
||||
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
|
||||
1 by 1 by 1 processor grid
|
||||
384 atoms
|
||||
|
||||
pair_style reax 10.0 1.0e-6
|
||||
pair_coeff * * ffield.reax 1 2 3 4
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify delay 0 every 5 check no
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
thermo 1
|
||||
thermo_style custom step temp evdwl ecoul pe ke etotal press
|
||||
|
||||
timestep 0.0625
|
||||
|
||||
dump 1 all atom 25 dump.reax.tatb
|
||||
dump_modify 1 scale no
|
||||
fix 2 all reax/bonds 25 bonds.reax.tatb
|
||||
|
||||
run 25
|
||||
Memory usage per processor = 6.47708 Mbytes
|
||||
Step Temp E_vdwl E_coul PotEng KinEng TotEng Press
|
||||
0 0 -42896.832 -2080.6298 -44977.462 0 -44977.462 350844.92
|
||||
1 1.5362501 -42898.549 -2080.6611 -44979.21 1.7538604 -44977.456 351524.29
|
||||
2 6.1403173 -42903.695 -2080.736 -44984.431 7.0100948 -44977.421 353564.02
|
||||
3 13.798172 -42912.254 -2080.972 -44993.226 15.752687 -44977.473 356972.83
|
||||
4 24.486472 -42924.199 -2081.2291 -45005.429 27.954986 -44977.474 361762.21
|
||||
5 38.17262 -42939.494 -2081.5702 -45021.064 43.579781 -44977.484 367944.3
|
||||
6 54.814793 -42958.09 -2081.9826 -45040.073 62.579322 -44977.493 375525.26
|
||||
7 74.361855 -42980.094 -2082.4709 -45062.565 84.89523 -44977.67 384488.13
|
||||
8 96.753116 -43005.107 -2083.0283 -45088.136 110.45822 -44977.677 394820.43
|
||||
9 121.91207 -43032.705 -2083.6628 -45116.368 139.18094 -44977.187 406680.23
|
||||
10 149.75446 -43063.797 -2084.3729 -45148.169 170.96721 -44977.202 419448.39
|
||||
11 180.18901 -43097.773 -2085.1571 -45182.93 205.71283 -44977.217 433126.49
|
||||
12 213.10176 -43134.679 -2086.0156 -45220.695 243.28768 -44977.407 447323.77
|
||||
13 248.35364 -43173.885 -2086.9467 -45260.832 283.533 -44977.299 461500.69
|
||||
14 285.77131 -43215.627 -2087.9521 -45303.579 326.25089 -44977.329 474776.65
|
||||
15 325.13312 -43259.523 -2089.0298 -45348.553 371.18831 -44977.365 485994.64
|
||||
16 366.14805 -43305.244 -2090.1787 -45395.422 418.01302 -44977.409 493592.79
|
||||
17 408.43184 -43352.353 -2091.399 -45443.752 466.28631 -44977.465 495609.07
|
||||
18 451.48082 -43400.279 -2092.6887 -45492.968 515.43319 -44977.535 489764.65
|
||||
19 494.65084 -43448.29 -2094.0461 -45542.336 564.71825 -44977.617 473698.77
|
||||
20 537.15237 -43495.483 -2095.4684 -45590.952 613.24013 -44977.711 445393.43
|
||||
21 578.07545 -43540.818 -2096.9528 -45637.771 659.95998 -44977.811 403758.93
|
||||
22 616.45506 -43583.188 -2098.4957 -45681.684 703.77607 -44977.908 349235.78
|
||||
23 651.3754 -43621.54 -2100.0898 -45721.629 743.64289 -44977.987 284158.54
|
||||
24 682.06338 -43654.313 -2101.7365 -45756.05 778.67782 -44977.372 211816.01
|
||||
25 708.05182 -43682.322 -2103.422 -45785.744 808.34754 -44977.396 138937.28
|
||||
Loop time of 8.55995 on 1 procs for 25 steps with 384 atoms
|
||||
|
||||
Pair time (%) = 8.47478 (99.005)
|
||||
Neigh time (%) = 0.0753508 (0.880271)
|
||||
Comm time (%) = 0.0046823 (0.0547001)
|
||||
Outpt time (%) = 0.00254488 (0.0297301)
|
||||
Other time (%) = 0.00259209 (0.0302816)
|
||||
|
||||
Nlocal: 384 ave 384 max 384 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 7559 ave 7559 max 7559 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 286819 ave 286819 max 286819 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 286819
|
||||
Ave neighs/atom = 746.924
|
||||
Neighbor list builds = 5
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,77 @@
|
|||
LAMMPS (7 Jul 2009)
|
||||
# REAX potential for TATB system
|
||||
# this run is equivalent to GRASP testtatb
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.tatb
|
||||
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
|
||||
1 by 2 by 2 processor grid
|
||||
384 atoms
|
||||
|
||||
pair_style reax 10.0 1.0e-6
|
||||
pair_coeff * * ffield.reax 1 2 3 4
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify delay 0 every 5 check no
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
thermo 1
|
||||
thermo_style custom step temp evdwl ecoul pe ke etotal press
|
||||
|
||||
timestep 0.0625
|
||||
|
||||
dump 1 all atom 25 dump.reax.tatb
|
||||
dump_modify 1 scale no
|
||||
fix 2 all reax/bonds 25 bonds.reax.tatb
|
||||
|
||||
run 25
|
||||
Memory usage per processor = 3.08409 Mbytes
|
||||
Step Temp E_vdwl E_coul PotEng KinEng TotEng Press
|
||||
0 0 -42896.832 -2080.63 -44977.462 0 -44977.462 350844.92
|
||||
1 1.5362501 -42898.549 -2080.6611 -44979.21 1.7538604 -44977.456 351524.29
|
||||
2 6.1403173 -42903.695 -2080.736 -44984.431 7.0100948 -44977.421 353564.02
|
||||
3 13.798172 -42912.254 -2080.9747 -44993.229 15.752687 -44977.476 356972.84
|
||||
4 24.486471 -42924.199 -2081.2367 -45005.436 27.954986 -44977.481 361762.2
|
||||
5 38.17262 -42939.494 -2081.5706 -45021.065 43.579781 -44977.485 367944.29
|
||||
6 54.814793 -42958.09 -2081.9856 -45040.076 62.579322 -44977.496 375525.32
|
||||
7 74.361854 -42980.094 -2082.4699 -45062.564 84.895229 -44977.669 384488.1
|
||||
8 96.753115 -43005.107 -2083.0269 -45088.134 110.45822 -44977.676 394820.42
|
||||
9 121.91206 -43032.705 -2083.6625 -45116.368 139.18094 -44977.187 406680.22
|
||||
10 149.75446 -43063.797 -2084.3733 -45148.17 170.96721 -44977.203 419448.39
|
||||
11 180.18901 -43097.773 -2085.1566 -45182.929 205.71283 -44977.217 433126.49
|
||||
12 213.10176 -43134.679 -2086.0156 -45220.695 243.28768 -44977.407 447323.77
|
||||
13 248.35364 -43173.885 -2086.9471 -45260.832 283.533 -44977.299 461500.69
|
||||
14 285.77131 -43215.627 -2087.9516 -45303.579 326.25089 -44977.328 474776.65
|
||||
15 325.13312 -43259.523 -2089.0296 -45348.553 371.18831 -44977.365 485994.64
|
||||
16 366.14805 -43305.244 -2090.1787 -45395.422 418.01302 -44977.409 493592.8
|
||||
17 408.43184 -43352.353 -2091.399 -45443.752 466.28631 -44977.465 495609.07
|
||||
18 451.48082 -43400.279 -2092.6891 -45492.968 515.43319 -44977.535 489764.64
|
||||
19 494.65084 -43448.29 -2094.0465 -45542.336 564.71825 -44977.618 473698.76
|
||||
20 537.15237 -43495.483 -2095.4684 -45590.952 613.24013 -44977.711 445393.43
|
||||
21 578.07544 -43540.818 -2096.9533 -45637.772 659.95998 -44977.812 403758.92
|
||||
22 616.45505 -43583.188 -2098.4935 -45681.682 703.77607 -44977.906 349235.91
|
||||
23 651.3754 -43621.54 -2100.09 -45721.63 743.64288 -44977.987 284158.52
|
||||
24 682.06338 -43654.313 -2101.7343 -45756.047 778.67782 -44977.37 211816.15
|
||||
25 708.05182 -43682.322 -2103.4223 -45785.744 808.34754 -44977.397 138937.26
|
||||
Loop time of 4.44994 on 4 procs for 25 steps with 384 atoms
|
||||
|
||||
Pair time (%) = 4.27994 (96.1796)
|
||||
Neigh time (%) = 0.0157052 (0.352931)
|
||||
Comm time (%) = 0.134869 (3.03081)
|
||||
Outpt time (%) = 0.0168065 (0.37768)
|
||||
Other time (%) = 0.00262457 (0.0589799)
|
||||
|
||||
Nlocal: 96 ave 96 max 96 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 5118 ave 5118 max 5118 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 79731 ave 79731 max 79731 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 318924
|
||||
Ave neighs/atom = 830.531
|
||||
Neighbor list builds = 5
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,76 +0,0 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
# REAX potential for TATB system
|
||||
# this run is equivalent to GRASP testtatb
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.tatb
|
||||
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
|
||||
1 by 1 by 1 processor grid
|
||||
384 atoms
|
||||
|
||||
pair_style reax 10.0 1.0e-6
|
||||
pair_coeff * * ffield.reax 1 2 3 4
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify delay 0 every 5 check no
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
thermo 1
|
||||
thermo_style custom step temp evdwl ecoul pe ke etotal press
|
||||
|
||||
timestep 0.0625
|
||||
|
||||
dump 1 all atom 25 dump.reax.tatb
|
||||
dump_modify 1 scale no
|
||||
|
||||
run 25
|
||||
Memory usage per processor = 6.47708 Mbytes
|
||||
Step Temp E_vdwl E_coul PotEng KinEng TotEng Press
|
||||
0 0 -42896.832 -2080.6298 -44977.462 0 -44977.462 350844.92
|
||||
1 1.5362501 -42898.549 -2080.6611 -44979.21 1.7538604 -44977.456 351524.29
|
||||
2 6.1403173 -42903.695 -2080.736 -44984.431 7.0100948 -44977.421 353564.02
|
||||
3 13.798172 -42912.254 -2080.9718 -44993.226 15.752687 -44977.473 356972.83
|
||||
4 24.486472 -42924.199 -2081.2329 -45005.432 27.954986 -44977.477 361762.22
|
||||
5 38.17262 -42939.494 -2081.5712 -45021.065 43.579781 -44977.485 367944.3
|
||||
6 54.814793 -42958.09 -2081.9848 -45040.075 62.579322 -44977.496 375525.26
|
||||
7 74.361855 -42980.094 -2082.4701 -45062.564 84.89523 -44977.669 384488.13
|
||||
8 96.753115 -43005.107 -2083.0273 -45088.135 110.45822 -44977.676 394820.42
|
||||
9 121.91206 -43032.705 -2083.6635 -45116.368 139.18094 -44977.188 406680.23
|
||||
10 149.75446 -43063.797 -2084.3724 -45148.169 170.96721 -44977.202 419448.39
|
||||
11 180.18901 -43097.773 -2085.1575 -45182.93 205.71283 -44977.218 433126.49
|
||||
12 213.10176 -43134.679 -2086.0149 -45220.694 243.28768 -44977.407 447323.77
|
||||
13 248.35364 -43173.885 -2086.9468 -45260.832 283.533 -44977.299 461500.69
|
||||
14 285.77131 -43215.627 -2087.9521 -45303.579 326.25089 -44977.329 474776.65
|
||||
15 325.13312 -43259.523 -2089.0299 -45348.553 371.18831 -44977.365 485994.64
|
||||
16 366.14805 -43305.244 -2090.1788 -45395.422 418.01302 -44977.409 493592.79
|
||||
17 408.43184 -43352.353 -2091.3994 -45443.752 466.28631 -44977.466 495609.06
|
||||
18 451.48082 -43400.279 -2092.6891 -45492.968 515.43319 -44977.535 489764.64
|
||||
19 494.65084 -43448.29 -2094.0464 -45542.336 564.71825 -44977.618 473698.76
|
||||
20 537.15237 -43495.483 -2095.4689 -45590.952 613.24013 -44977.712 445393.41
|
||||
21 578.07545 -43540.818 -2096.9532 -45637.772 659.95998 -44977.812 403758.92
|
||||
22 616.45506 -43583.188 -2098.4958 -45681.684 703.77607 -44977.908 349235.78
|
||||
23 651.3754 -43621.54 -2100.0897 -45721.629 743.64289 -44977.987 284158.54
|
||||
24 682.06338 -43654.313 -2101.7345 -45756.048 778.67782 -44977.37 211816.13
|
||||
25 708.05182 -43682.322 -2103.422 -45785.744 808.34754 -44977.396 138937.27
|
||||
Loop time of 8.67501 on 1 procs for 25 steps with 384 atoms
|
||||
|
||||
Pair time (%) = 8.59189 (99.0418)
|
||||
Neigh time (%) = 0.0744822 (0.858583)
|
||||
Comm time (%) = 0.00496221 (0.0572011)
|
||||
Outpt time (%) = 0.0024147 (0.0278352)
|
||||
Other time (%) = 0.00126433 (0.0145744)
|
||||
|
||||
Nlocal: 384 ave 384 max 384 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 7559 ave 7559 max 7559 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 286819 ave 286819 max 286819 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 286819
|
||||
Ave neighs/atom = 746.924
|
||||
Neighbor list builds = 5
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,76 +0,0 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
# REAX potential for TATB system
|
||||
# this run is equivalent to GRASP testtatb
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.tatb
|
||||
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
|
||||
1 by 2 by 2 processor grid
|
||||
384 atoms
|
||||
|
||||
pair_style reax 10.0 1.0e-6
|
||||
pair_coeff * * ffield.reax 1 2 3 4
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify delay 0 every 5 check no
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
thermo 1
|
||||
thermo_style custom step temp evdwl ecoul pe ke etotal press
|
||||
|
||||
timestep 0.0625
|
||||
|
||||
dump 1 all atom 25 dump.reax.tatb
|
||||
dump_modify 1 scale no
|
||||
|
||||
run 25
|
||||
Memory usage per processor = 3.08409 Mbytes
|
||||
Step Temp E_vdwl E_coul PotEng KinEng TotEng Press
|
||||
0 0 -42896.832 -2080.6306 -44977.462 0 -44977.462 350844.92
|
||||
1 1.5362501 -42898.549 -2080.6611 -44979.21 1.7538604 -44977.456 351524.29
|
||||
2 6.1403173 -42903.695 -2080.736 -44984.431 7.0100948 -44977.421 353564.02
|
||||
3 13.798172 -42912.254 -2080.9729 -44993.227 15.752687 -44977.474 356972.84
|
||||
4 24.486472 -42924.199 -2081.2309 -45005.43 27.954986 -44977.475 361762.21
|
||||
5 38.17262 -42939.494 -2081.5707 -45021.065 43.579781 -44977.485 367944.29
|
||||
6 54.814793 -42958.09 -2081.9854 -45040.075 62.579322 -44977.496 375525.33
|
||||
7 74.361855 -42980.094 -2082.4699 -45062.564 84.89523 -44977.669 384488.09
|
||||
8 96.753115 -43005.107 -2083.0269 -45088.134 110.45822 -44977.676 394820.42
|
||||
9 121.91207 -43032.705 -2083.6626 -45116.368 139.18094 -44977.187 406680.22
|
||||
10 149.75446 -43063.797 -2084.3728 -45148.169 170.96721 -44977.202 419448.39
|
||||
11 180.18901 -43097.773 -2085.1572 -45182.93 205.71283 -44977.217 433126.49
|
||||
12 213.10176 -43134.679 -2086.0148 -45220.694 243.28768 -44977.406 447323.77
|
||||
13 248.35364 -43173.885 -2086.9469 -45260.832 283.533 -44977.299 461500.69
|
||||
14 285.77131 -43215.627 -2087.9531 -45303.58 326.25089 -44977.33 474776.65
|
||||
15 325.13312 -43259.523 -2089.0299 -45348.553 371.18831 -44977.365 485994.64
|
||||
16 366.14805 -43305.244 -2090.1788 -45395.422 418.01302 -44977.409 493592.79
|
||||
17 408.43184 -43352.353 -2091.3994 -45443.752 466.28631 -44977.466 495609.06
|
||||
18 451.48082 -43400.279 -2092.6894 -45492.968 515.43319 -44977.535 489764.64
|
||||
19 494.65084 -43448.29 -2094.046 -45542.335 564.71825 -44977.617 473698.77
|
||||
20 537.15237 -43495.483 -2095.4689 -45590.952 613.24013 -44977.712 445393.41
|
||||
21 578.07545 -43540.818 -2096.9535 -45637.772 659.95998 -44977.812 403758.91
|
||||
22 616.45506 -43583.188 -2098.4937 -45681.682 703.77607 -44977.906 349235.9
|
||||
23 651.3754 -43621.54 -2100.0898 -45721.63 743.64289 -44977.987 284158.53
|
||||
24 682.06338 -43654.313 -2101.7343 -45756.047 778.67782 -44977.37 211816.14
|
||||
25 708.05182 -43682.322 -2103.4222 -45785.744 808.34754 -44977.397 138937.26
|
||||
Loop time of 4.36095 on 4 procs for 25 steps with 384 atoms
|
||||
|
||||
Pair time (%) = 4.20042 (96.3188)
|
||||
Neigh time (%) = 0.0155269 (0.356043)
|
||||
Comm time (%) = 0.128759 (2.95254)
|
||||
Outpt time (%) = 0.0149072 (0.341834)
|
||||
Other time (%) = 0.00134313 (0.030799)
|
||||
|
||||
Nlocal: 96 ave 96 max 96 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 5118 ave 5118 max 5118 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 79731 ave 79731 max 79731 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 318924
|
||||
Ave neighs/atom = 830.531
|
||||
Neighbor list builds = 5
|
||||
Dangerous builds = 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
|
|
@ -34,7 +34,7 @@ group clump8 id <> 64 72
|
|||
group clump9 id <> 73 81
|
||||
9 atoms in group clump9
|
||||
|
||||
fix 1 all rigid group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9
|
||||
fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9
|
||||
9 rigid bodies with 81 atoms
|
||||
|
||||
# 1 chain of connected bodies
|
||||
|
|
@ -285,13 +285,13 @@ Step Temp E_pair E_mol TotEng Press
|
|||
9900 16738.489 -0.00024984585 0 5269.5242 11.395084
|
||||
9950 16738.49 0 0 5269.5245 11.395076
|
||||
10000 16738.49 0 0 5269.5246 11.395075
|
||||
Loop time of 0.235932 on 1 procs for 10000 steps with 81 atoms
|
||||
Loop time of 0.242874 on 1 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.0151479 (6.42047)
|
||||
Neigh time (%) = 0.0408983 (17.3348)
|
||||
Comm time (%) = 0.016999 (7.20505)
|
||||
Outpt time (%) = 0.0292485 (12.397)
|
||||
Other time (%) = 0.133638 (56.6427)
|
||||
Pair time (%) = 0.0153801 (6.33256)
|
||||
Neigh time (%) = 0.0417671 (17.197)
|
||||
Comm time (%) = 0.0170486 (7.01952)
|
||||
Outpt time (%) = 0.0298922 (12.3077)
|
||||
Other time (%) = 0.138786 (57.1432)
|
||||
|
||||
Nlocal: 81 ave 81 max 81 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
|
|
@ -34,7 +34,7 @@ group clump8 id <> 64 72
|
|||
group clump9 id <> 73 81
|
||||
9 atoms in group clump9
|
||||
|
||||
fix 1 all rigid group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9
|
||||
fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9
|
||||
9 rigid bodies with 81 atoms
|
||||
|
||||
# 1 chain of connected bodies
|
||||
|
|
@ -285,13 +285,13 @@ Step Temp E_pair E_mol TotEng Press
|
|||
9900 16738.489 -0.00024984583 0 5269.5242 11.395084
|
||||
9950 16738.49 0 0 5269.5245 11.395076
|
||||
10000 16738.49 0 0 5269.5246 11.395075
|
||||
Loop time of 3.66851 on 4 procs for 10000 steps with 81 atoms
|
||||
Loop time of 3.77074 on 4 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.00836128 (0.22792)
|
||||
Neigh time (%) = 0.0188004 (0.512482)
|
||||
Comm time (%) = 2.66602 (72.6731)
|
||||
Outpt time (%) = 0.137113 (3.73756)
|
||||
Other time (%) = 0.838214 (22.8489)
|
||||
Pair time (%) = 0.00814396 (0.215978)
|
||||
Neigh time (%) = 0.017525 (0.464762)
|
||||
Comm time (%) = 2.80206 (74.3106)
|
||||
Outpt time (%) = 0.142776 (3.78643)
|
||||
Other time (%) = 0.800234 (21.2222)
|
||||
|
||||
Nlocal: 20.25 ave 38 max 3 min
|
||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
|
|
@ -25,7 +25,7 @@ velocity all create 100.0 4928459
|
|||
#group clump8 id <> 64 72
|
||||
#group clump9 id <> 73 81
|
||||
|
||||
#fix 1 all rigid group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
|
||||
# 1 chain of connected bodies
|
||||
|
||||
|
|
@ -285,13 +285,13 @@ Step Temp E_pair E_mol TotEng Press
|
|||
9900 19690.077 396.95803 0 3678.6375 1.6169288
|
||||
9950 20574.352 249.26902 0 3678.3277 5.9594646
|
||||
10000 20861.51 201.85286 0 3678.7712 -0.64028741
|
||||
Loop time of 7.22799 on 1 procs for 10000 steps with 81 atoms
|
||||
Loop time of 7.25454 on 1 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.285622 (3.95161)
|
||||
Neigh time (%) = 0.125774 (1.7401)
|
||||
Comm time (%) = 0.0172889 (0.239194)
|
||||
Outpt time (%) = 0.0323637 (0.447755)
|
||||
Other time (%) = 6.76694 (93.6213)
|
||||
Pair time (%) = 0.282433 (3.89319)
|
||||
Neigh time (%) = 0.125768 (1.73364)
|
||||
Comm time (%) = 0.0171874 (0.236919)
|
||||
Outpt time (%) = 0.0308504 (0.425257)
|
||||
Other time (%) = 6.7983 (93.711)
|
||||
|
||||
Nlocal: 81 ave 81 max 81 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
|
|
@ -25,7 +25,7 @@ velocity all create 100.0 4928459
|
|||
#group clump8 id <> 64 72
|
||||
#group clump9 id <> 73 81
|
||||
|
||||
#fix 1 all rigid group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
|
||||
# 1 chain of connected bodies
|
||||
|
||||
|
|
@ -285,13 +285,13 @@ Step Temp E_pair E_mol TotEng Press
|
|||
9900 20831.124 213.97543 0 3685.8294 -23.250883
|
||||
9950 20257.767 308.71666 0 3685.0111 -9.1959081
|
||||
10000 21123.35 164.53453 0 3685.0929 2.4217121
|
||||
Loop time of 11.6164 on 4 procs for 10000 steps with 81 atoms
|
||||
Loop time of 11.2447 on 4 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.0872908 (0.751443)
|
||||
Neigh time (%) = 0.0422032 (0.363307)
|
||||
Comm time (%) = 3.42305 (29.4673)
|
||||
Outpt time (%) = 0.152278 (1.31088)
|
||||
Other time (%) = 7.9116 (68.107)
|
||||
Pair time (%) = 0.085096 (0.756763)
|
||||
Neigh time (%) = 0.043507 (0.38691)
|
||||
Comm time (%) = 3.1009 (27.5765)
|
||||
Outpt time (%) = 0.141505 (1.25841)
|
||||
Other time (%) = 7.87373 (70.0215)
|
||||
|
||||
Nlocal: 20.25 ave 72 max 0 min
|
||||
Histogram: 2 1 0 0 0 0 0 0 0 1
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
|
|
@ -25,7 +25,7 @@ velocity all create 100.0 4928459
|
|||
#group clump8 id <> 64 72
|
||||
#group clump9 id <> 73 81
|
||||
|
||||
#fix 1 all rigid group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
|
||||
# 1 chain of connected bodies
|
||||
|
||||
|
|
@ -286,13 +286,13 @@ Step Temp E_pair E_mol TotEng Press
|
|||
9900 19741.039 106.38351 0 3762.1314 -0.15155351
|
||||
9950 17199.878 577.88679 0 3763.0494 13.40024
|
||||
10000 18985.433 246.5308 0 3762.3518 0.62625708
|
||||
Loop time of 7.52916 on 1 procs for 10000 steps with 81 atoms
|
||||
Loop time of 7.55483 on 1 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.21583 (2.86659)
|
||||
Neigh time (%) = 0.0935538 (1.24255)
|
||||
Comm time (%) = 0.0208561 (0.277005)
|
||||
Outpt time (%) = 0.0318606 (0.423163)
|
||||
Other time (%) = 7.16706 (95.1907)
|
||||
Pair time (%) = 0.214594 (2.84048)
|
||||
Neigh time (%) = 0.0952921 (1.26134)
|
||||
Comm time (%) = 0.0215948 (0.285841)
|
||||
Outpt time (%) = 0.0329075 (0.435582)
|
||||
Other time (%) = 7.19044 (95.1768)
|
||||
|
||||
Nlocal: 81 ave 81 max 81 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# Simple rigid body system
|
||||
|
||||
units lj
|
||||
|
|
@ -25,7 +25,7 @@ velocity all create 100.0 4928459
|
|||
#group clump8 id <> 64 72
|
||||
#group clump9 id <> 73 81
|
||||
|
||||
#fix 1 all rigid group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
||||
|
||||
# 1 chain of connected bodies
|
||||
|
||||
|
|
@ -286,13 +286,13 @@ Step Temp E_pair E_mol TotEng Press
|
|||
9900 19205.165 207.15936 0 3763.6714 7.5682042
|
||||
9950 18962.217 252.13659 0 3763.6582 -1.4248706
|
||||
10000 19978.362 63.931872 0 3763.6285 5.7744071
|
||||
Loop time of 12.1662 on 4 procs for 10000 steps with 81 atoms
|
||||
Loop time of 12.1891 on 4 procs for 10000 steps with 81 atoms
|
||||
|
||||
Pair time (%) = 0.068194 (0.56052)
|
||||
Neigh time (%) = 0.0340937 (0.280233)
|
||||
Comm time (%) = 3.10982 (25.5611)
|
||||
Outpt time (%) = 0.145845 (1.19877)
|
||||
Other time (%) = 8.80824 (72.3993)
|
||||
Pair time (%) = 0.0662276 (0.543334)
|
||||
Neigh time (%) = 0.0338305 (0.277547)
|
||||
Comm time (%) = 3.13 (25.6786)
|
||||
Outpt time (%) = 0.146275 (1.20004)
|
||||
Other time (%) = 8.81278 (72.3004)
|
||||
|
||||
Nlocal: 20.25 ave 39 max 0 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# 3d metal shear simulation
|
||||
|
||||
units metal
|
||||
|
|
@ -70,13 +70,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
50 300 -8237.7876 0 -8184.1576 13746.642 19678.792
|
||||
75 292.67269 -8229.8093 0 -8177.4891 14324.984 19737.233
|
||||
100 300 -8245.8191 0 -8192.189 9038.4055 19770.872
|
||||
Loop time of 0.466901 on 1 procs for 100 steps with 1912 atoms
|
||||
Loop time of 0.468827 on 1 procs for 100 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 0.442856 (94.85)
|
||||
Neigh time (%) = 0.0120568 (2.58231)
|
||||
Comm time (%) = 0.00297332 (0.63682)
|
||||
Outpt time (%) = 0.000161648 (0.0346214)
|
||||
Other time (%) = 0.00885344 (1.89621)
|
||||
Pair time (%) = 0.444858 (94.8875)
|
||||
Neigh time (%) = 0.012177 (2.59733)
|
||||
Comm time (%) = 0.00287962 (0.614218)
|
||||
Outpt time (%) = 0.000162363 (0.0346318)
|
||||
Other time (%) = 0.00874996 (1.86635)
|
||||
|
||||
Nlocal: 1912 ave 1912 max 1912 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -138,13 +138,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
2800 300 -8167.1381 0 -8131.3977 -2885.907 22951.392
|
||||
2900 308.65071 -8164.1796 0 -8127.4086 -7537.8706 23075.955
|
||||
3000 302.42612 -8159.1684 0 -8123.139 -9974.9028 23189.527
|
||||
Loop time of 14.3148 on 1 procs for 3000 steps with 1912 atoms
|
||||
Loop time of 14.3739 on 1 procs for 3000 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 13.2107 (92.2871)
|
||||
Neigh time (%) = 0.662856 (4.63056)
|
||||
Comm time (%) = 0.0911195 (0.63654)
|
||||
Outpt time (%) = 0.0892205 (0.623274)
|
||||
Other time (%) = 0.260889 (1.82251)
|
||||
Pair time (%) = 13.2614 (92.2603)
|
||||
Neigh time (%) = 0.668749 (4.65252)
|
||||
Comm time (%) = 0.0919657 (0.639809)
|
||||
Outpt time (%) = 0.0896878 (0.623962)
|
||||
Other time (%) = 0.262088 (1.82336)
|
||||
|
||||
Nlocal: 1912 ave 1912 max 1912 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# 3d metal shear simulation
|
||||
|
||||
units metal
|
||||
|
|
@ -70,13 +70,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
50 300 -8239.0761 0 -8185.446 13404.703 19669.87
|
||||
75 295.11708 -8231.4059 0 -8178.6488 13741.993 19743.549
|
||||
100 300 -8250.5856 0 -8196.9555 6735.754 19818.526
|
||||
Loop time of 0.200423 on 4 procs for 100 steps with 1912 atoms
|
||||
Loop time of 0.188913 on 4 procs for 100 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 0.14698 (73.3351)
|
||||
Neigh time (%) = 0.00310153 (1.54749)
|
||||
Comm time (%) = 0.0385011 (19.2099)
|
||||
Outpt time (%) = 0.00147194 (0.734415)
|
||||
Other time (%) = 0.0103681 (5.17311)
|
||||
Pair time (%) = 0.143144 (75.7726)
|
||||
Neigh time (%) = 0.00308943 (1.63537)
|
||||
Comm time (%) = 0.0322793 (17.0868)
|
||||
Outpt time (%) = 0.00135803 (0.718866)
|
||||
Other time (%) = 0.00904214 (4.7864)
|
||||
|
||||
Nlocal: 478 ave 490 max 468 min
|
||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
||||
|
|
@ -138,13 +138,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
2800 300 -8170.4846 0 -8134.7442 -3811.1294 22953.834
|
||||
2900 298.97302 -8165.3476 0 -8129.7295 -4051.2587 23075.955
|
||||
3000 299.96914 -8161.4805 0 -8125.7437 -2883.9458 23201.739
|
||||
Loop time of 6.15797 on 4 procs for 3000 steps with 1912 atoms
|
||||
Loop time of 5.96503 on 4 procs for 3000 steps with 1912 atoms
|
||||
|
||||
Pair time (%) = 4.44966 (72.2585)
|
||||
Neigh time (%) = 0.169873 (2.75859)
|
||||
Comm time (%) = 1.14004 (18.5133)
|
||||
Outpt time (%) = 0.119096 (1.93402)
|
||||
Other time (%) = 0.279304 (4.53564)
|
||||
Pair time (%) = 4.40466 (73.8413)
|
||||
Neigh time (%) = 0.172411 (2.89036)
|
||||
Comm time (%) = 1.01152 (16.9576)
|
||||
Outpt time (%) = 0.117442 (1.96885)
|
||||
Other time (%) = 0.258994 (4.34188)
|
||||
|
||||
Nlocal: 478 ave 512 max 446 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# 3d metal shear simulation
|
||||
|
||||
units metal
|
||||
|
|
@ -71,13 +71,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
50 300 -7292.2273 0 -7246.508 7558.4629 19680.84
|
||||
75 292.67603 -7286.2016 0 -7241.5984 6828.0763 19738.503
|
||||
100 300 -7297.4174 0 -7251.698 1627.881 19767.928
|
||||
Loop time of 0.403652 on 1 procs for 100 steps with 1708 atoms
|
||||
Loop time of 0.405122 on 1 procs for 100 steps with 1708 atoms
|
||||
|
||||
Pair time (%) = 0.382527 (94.7665)
|
||||
Neigh time (%) = 0.010462 (2.59185)
|
||||
Comm time (%) = 0.00260186 (0.644581)
|
||||
Outpt time (%) = 0.000150204 (0.0372112)
|
||||
Other time (%) = 0.00791097 (1.95985)
|
||||
Pair time (%) = 0.383702 (94.7127)
|
||||
Neigh time (%) = 0.0105722 (2.60963)
|
||||
Comm time (%) = 0.0026319 (0.649657)
|
||||
Outpt time (%) = 0.000149012 (0.0367819)
|
||||
Other time (%) = 0.00806689 (1.99123)
|
||||
|
||||
Nlocal: 1708 ave 1708 max 1708 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -139,13 +139,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
2800 294.14063 -7249.1464 0 -7219.2748 -17541.566 22952.613
|
||||
2900 307.30441 -7249.4895 0 -7218.281 -17450.515 23071.07
|
||||
3000 304.44871 -7244.9559 0 -7214.0374 -15842.46 23199.297
|
||||
Loop time of 12.3635 on 1 procs for 3000 steps with 1708 atoms
|
||||
Loop time of 12.4094 on 1 procs for 3000 steps with 1708 atoms
|
||||
|
||||
Pair time (%) = 11.4135 (92.3161)
|
||||
Neigh time (%) = 0.549673 (4.44594)
|
||||
Comm time (%) = 0.0826318 (0.668353)
|
||||
Outpt time (%) = 0.0801258 (0.648084)
|
||||
Other time (%) = 0.237566 (1.92152)
|
||||
Pair time (%) = 11.454 (92.3012)
|
||||
Neigh time (%) = 0.550652 (4.43738)
|
||||
Comm time (%) = 0.0836754 (0.67429)
|
||||
Outpt time (%) = 0.0808086 (0.651189)
|
||||
Other time (%) = 0.240245 (1.93599)
|
||||
|
||||
Nlocal: 1708 ave 1708 max 1708 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
|
@ -1,4 +1,4 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
LAMMPS (7 Jul 2009)
|
||||
# 3d metal shear simulation
|
||||
|
||||
units metal
|
||||
|
|
@ -71,13 +71,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
50 300 -7293.1759 0 -7247.4566 8052.1835 19662.062
|
||||
75 293.25753 -7287.1687 0 -7242.4769 7429.1313 19732.777
|
||||
100 300 -7300.0537 0 -7254.3344 1198.4581 19807.395
|
||||
Loop time of 0.181125 on 4 procs for 100 steps with 1708 atoms
|
||||
Loop time of 0.182882 on 4 procs for 100 steps with 1708 atoms
|
||||
|
||||
Pair time (%) = 0.130795 (72.2126)
|
||||
Neigh time (%) = 0.00327659 (1.80902)
|
||||
Comm time (%) = 0.035575 (19.6412)
|
||||
Outpt time (%) = 0.00160509 (0.88618)
|
||||
Other time (%) = 0.00987315 (5.45102)
|
||||
Pair time (%) = 0.130292 (71.2437)
|
||||
Neigh time (%) = 0.00328434 (1.79588)
|
||||
Comm time (%) = 0.0364284 (19.9191)
|
||||
Outpt time (%) = 0.00149232 (0.816002)
|
||||
Other time (%) = 0.011385 (6.22534)
|
||||
|
||||
Nlocal: 427 ave 435 max 419 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
|
|
@ -139,13 +139,13 @@ Step Temp E_pair E_mol TotEng Press Volume
|
|||
2800 300 -7239.3939 0 -7208.9273 -28323.168 22958.719
|
||||
2900 304.87485 -7235.3221 0 -7204.3604 -26726.42 23072.291
|
||||
3000 300 -7233.1367 0 -7202.6701 -27373.287 23200.518
|
||||
Loop time of 5.46758 on 4 procs for 3000 steps with 1708 atoms
|
||||
Loop time of 5.50481 on 4 procs for 3000 steps with 1708 atoms
|
||||
|
||||
Pair time (%) = 3.91208 (71.5505)
|
||||
Neigh time (%) = 0.1364 (2.49471)
|
||||
Comm time (%) = 1.02829 (18.807)
|
||||
Outpt time (%) = 0.109063 (1.99472)
|
||||
Other time (%) = 0.281752 (5.15314)
|
||||
Pair time (%) = 3.92018 (71.2137)
|
||||
Neigh time (%) = 0.137083 (2.49024)
|
||||
Comm time (%) = 1.05843 (19.2274)
|
||||
Outpt time (%) = 0.109605 (1.99107)
|
||||
Other time (%) = 0.279511 (5.07758)
|
||||
|
||||
Nlocal: 427 ave 441 max 411 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
||||
Loading…
Reference in New Issue