From 91b9736e25404cc1e2dddfbbadde161399cf2d71 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Thu, 16 Sep 2010 22:33:03 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4812 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- couple/simple/log.simple.c++.1 | 124 +++++++++++++++++++++++++++++++++ couple/simple/log.simple.c++.4 | 124 +++++++++++++++++++++++++++++++++ 2 files changed, 248 insertions(+) create mode 100644 couple/simple/log.simple.c++.1 create mode 100644 couple/simple/log.simple.c++.4 diff --git a/couple/simple/log.simple.c++.1 b/couple/simple/log.simple.c++.1 new file mode 100644 index 0000000000..d031cc011d --- /dev/null +++ b/couple/simple/log.simple.c++.1 @@ -0,0 +1,124 @@ +LAMMPS (20 Sep 2010) +# 3d Lennard-Jones melt + + + +units lj + +atom_style atomic + +atom_modify map array + + + +lattice fcc 0.8442 + +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 4 0 4 0 4 + +create_box 1 box + +Created orthogonal box = (0 0 0) to (6.71838 6.71838 6.71838) + 1 by 1 by 1 processor grid +create_atoms 1 box + +Created 256 atoms +mass 1 1.0 + + + +velocity all create 1.44 87287 loop geom + + + +pair_style lj/cut 2.5 + +pair_coeff 1 1 1.0 1.0 2.5 + + + +neighbor 0.3 bin + +neigh_modify delay 0 every 20 check no + + + +fix 1 all nve + + + +run 10 + +Memory usage per processor = 1.50139 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.44 -6.7733681 0 -4.6218056 -5.0244179 + 10 1.1298532 -6.3095502 0 -4.6213906 -2.6058175 +Loop time of 0.00370193 on 1 procs for 10 steps with 256 atoms + +Pair time (%) = 0.00340414 (91.9559) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000165701 (4.47607) +Outpt time (%) = 2.31266e-05 (0.624718) +Other time (%) = 0.000108957 (2.94326) + +Nlocal: 256 ave 256 max 256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1431 ave 1431 max 1431 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 9984 ave 9984 max 9984 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 9984 +Ave neighs/atom = 39 +Neighbor list builds = 0 +Dangerous builds = 0 + + +run 10 +Memory usage per processor = 1.50139 Mbytes +Step Temp E_pair E_mol TotEng Press + 10 1.1298532 -6.3095502 0 -4.6213906 -2.6058175 + 20 0.6239063 -5.557644 0 -4.6254403 0.97451173 +Loop time of 0.00365806 on 1 procs for 10 steps with 256 atoms + +Pair time (%) = 0.0033741 (92.2375) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000161886 (4.42547) +Outpt time (%) = 1.09673e-05 (0.299811) +Other time (%) = 0.000111103 (3.03722) + +Nlocal: 256 ave 256 max 256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1431 ave 1431 max 1431 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 9952 ave 9952 max 9952 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 9952 +Ave neighs/atom = 38.875 +Neighbor list builds = 0 +Dangerous builds = 0 +run 1 +Memory usage per processor = 1.50139 Mbytes +Step Temp E_pair E_mol TotEng Press + 20 0.6239063 -5.5404291 0 -4.6082254 1.0394285 + 21 0.63845863 -5.5628733 0 -4.6089263 0.99398278 +Loop time of 0.000490904 on 1 procs for 1 steps with 256 atoms + +Pair time (%) = 0.000452042 (92.0835) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (3.44828) +Outpt time (%) = 1.00136e-05 (2.03983) +Other time (%) = 1.19209e-05 (2.42836) + +Nlocal: 256 ave 256 max 256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1431 ave 1431 max 1431 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 9705 ave 9705 max 9705 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 9705 +Ave neighs/atom = 37.9102 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/couple/simple/log.simple.c++.4 b/couple/simple/log.simple.c++.4 new file mode 100644 index 0000000000..c872cb296b --- /dev/null +++ b/couple/simple/log.simple.c++.4 @@ -0,0 +1,124 @@ +LAMMPS (20 Sep 2010) +# 3d Lennard-Jones melt + + + +units lj + +atom_style atomic + +atom_modify map array + + + +lattice fcc 0.8442 + +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 4 0 4 0 4 + +create_box 1 box + +Created orthogonal box = (0 0 0) to (6.71838 6.71838 6.71838) + 1 by 2 by 2 processor grid +create_atoms 1 box + +Created 256 atoms +mass 1 1.0 + + + +velocity all create 1.44 87287 loop geom + + + +pair_style lj/cut 2.5 + +pair_coeff 1 1 1.0 1.0 2.5 + + + +neighbor 0.3 bin + +neigh_modify delay 0 every 20 check no + + + +fix 1 all nve + + + +run 10 + +Memory usage per processor = 1.48354 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.44 -6.7733681 0 -4.6218056 -5.0244179 + 10 1.1298532 -6.3095502 0 -4.6213906 -2.6058175 +Loop time of 0.00202775 on 4 procs for 10 steps with 256 atoms + +Pair time (%) = 0.00085938 (42.381) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00108671 (53.592) +Outpt time (%) = 2.79546e-05 (1.3786) +Other time (%) = 5.37038e-05 (2.64844) + +Nlocal: 64 ave 64 max 64 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 843 ave 843 max 843 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 2496 ave 2496 max 2496 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 9984 +Ave neighs/atom = 39 +Neighbor list builds = 0 +Dangerous builds = 0 + + +run 10 +Memory usage per processor = 1.48354 Mbytes +Step Temp E_pair E_mol TotEng Press + 10 1.1298532 -6.3095502 0 -4.6213906 -2.6058175 + 20 0.6239063 -5.557644 0 -4.6254403 0.97451173 +Loop time of 0.00224167 on 4 procs for 10 steps with 256 atoms + +Pair time (%) = 0.000862718 (38.4855) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00127524 (56.888) +Outpt time (%) = 5.19753e-05 (2.31859) +Other time (%) = 5.17368e-05 (2.30796) + +Nlocal: 64 ave 69 max 59 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Nghost: 843 ave 848 max 838 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Neighs: 2488 ave 2745 max 2319 min +Histogram: 1 0 1 1 0 0 0 0 0 1 + +Total # of neighbors = 9952 +Ave neighs/atom = 38.875 +Neighbor list builds = 0 +Dangerous builds = 0 +run 1 +Memory usage per processor = 1.48354 Mbytes +Step Temp E_pair E_mol TotEng Press + 20 0.6239063 -5.5404291 0 -4.6082254 1.0394285 + 21 0.63845863 -5.5628733 0 -4.6089263 0.99398278 +Loop time of 0.000325441 on 4 procs for 1 steps with 256 atoms + +Pair time (%) = 0.000120759 (37.1062) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000165045 (50.7143) +Outpt time (%) = 2.86698e-05 (8.80952) +Other time (%) = 1.09673e-05 (3.36996) + +Nlocal: 64 ave 70 max 58 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Nghost: 843 ave 849 max 837 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Neighs: 2426.25 ave 2704 max 2229 min +Histogram: 1 0 1 1 0 0 0 0 0 1 + +Total # of neighbors = 9705 +Ave neighs/atom = 37.9102 +Neighbor list builds = 0 +Dangerous builds = 0