From 9e639c529d64e1853ccca5ac1c098bb8eba19618 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Fri, 26 Jul 2013 21:54:21 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10458 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/kim/log.kim.lj.12Jul12.mac_mpi.1 | 69 ------------------- examples/kim/log.kim.lj.12Jul12.mac_mpi.4 | 69 ------------------- examples/kim/log.kim.lj.26Jul13.mac_mpi.1 | 29 ++++++++ examples/kim/log.kim.lj.26Jul13.mac_mpi.4 | 29 ++++++++ examples/kim/log.kim.lj.lmp.12Jul12.mac_mpi.1 | 69 ------------------- examples/kim/log.kim.lj.lmp.12Jul12.mac_mpi.4 | 69 ------------------- examples/kim/log.kim.lj.lmp.26Jul13.mac_mpi.1 | 29 ++++++++ examples/kim/log.kim.lj.lmp.26Jul13.mac_mpi.4 | 29 ++++++++ 8 files changed, 116 insertions(+), 276 deletions(-) delete mode 100644 examples/kim/log.kim.lj.12Jul12.mac_mpi.1 delete mode 100644 examples/kim/log.kim.lj.12Jul12.mac_mpi.4 create mode 100644 examples/kim/log.kim.lj.26Jul13.mac_mpi.1 create mode 100644 examples/kim/log.kim.lj.26Jul13.mac_mpi.4 delete mode 100644 examples/kim/log.kim.lj.lmp.12Jul12.mac_mpi.1 delete mode 100644 examples/kim/log.kim.lj.lmp.12Jul12.mac_mpi.4 create mode 100644 examples/kim/log.kim.lj.lmp.26Jul13.mac_mpi.1 create mode 100644 examples/kim/log.kim.lj.lmp.26Jul13.mac_mpi.4 diff --git a/examples/kim/log.kim.lj.12Jul12.mac_mpi.1 b/examples/kim/log.kim.lj.12Jul12.mac_mpi.1 deleted file mode 100644 index 15c7def195..0000000000 --- a/examples/kim/log.kim.lj.12Jul12.mac_mpi.1 +++ /dev/null @@ -1,69 +0,0 @@ -LAMMPS (4 Jul 2012) -# 3d Lennard-Jones melt - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable xx equal 20*1 -variable yy equal 20*$y -variable yy equal 20*1 -variable zz equal 20*$z -variable zz equal 20*1 - -units metal -atom_style atomic - -lattice fcc 4.4300 -Lattice spacing in x,y,z = 4.43 4.43 4.43 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -region box block 0 20 0 ${yy} 0 ${zz} -region box block 0 20 0 20 0 ${zz} -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 32000 atoms - -#pair_style lj/cut 8.1500 -#pair_coeff 1 1 0.0031 2.7400 -#pair_modify shift yes - -pair_style kim KIMvirial ex_model_Ne_P_fastLJ -pair_coeff * * Ne - -mass 1 20.18 -velocity all create 200.0 232345 loop geom - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve -#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 - -run 100 -Memory usage per processor = 18.2361 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 -741.55469 0 85.684388 -34.939092 - 100 108.37517 -362.56658 0 85.694308 3963.7892 -Loop time of 10.2127 on 1 procs for 100 steps with 32000 atoms - -Pair time (%) = 8.82241 (86.3864) -Neigh time (%) = 1.12095 (10.976) -Comm time (%) = 0.057646 (0.564453) -Outpt time (%) = 0.000280142 (0.00274307) -Other time (%) = 0.21144 (2.07035) - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 20131 ave 20131 max 20131 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 2.09236e+06 ave 2.09236e+06 max 2.09236e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 2092355 -Ave neighs/atom = 65.3861 -Neighbor list builds = 5 -Dangerous builds = 0 diff --git a/examples/kim/log.kim.lj.12Jul12.mac_mpi.4 b/examples/kim/log.kim.lj.12Jul12.mac_mpi.4 deleted file mode 100644 index 54a7e04b39..0000000000 --- a/examples/kim/log.kim.lj.12Jul12.mac_mpi.4 +++ /dev/null @@ -1,69 +0,0 @@ -LAMMPS (4 Jul 2012) -# 3d Lennard-Jones melt - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable xx equal 20*1 -variable yy equal 20*$y -variable yy equal 20*1 -variable zz equal 20*$z -variable zz equal 20*1 - -units metal -atom_style atomic - -lattice fcc 4.4300 -Lattice spacing in x,y,z = 4.43 4.43 4.43 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -region box block 0 20 0 ${yy} 0 ${zz} -region box block 0 20 0 20 0 ${zz} -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 32000 atoms - -#pair_style lj/cut 8.1500 -#pair_coeff 1 1 0.0031 2.7400 -#pair_modify shift yes - -pair_style kim KIMvirial ex_model_Ne_P_fastLJ -pair_coeff * * Ne - -mass 1 20.18 -velocity all create 200.0 232345 loop geom - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve -#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 - -run 100 -Memory usage per processor = 5.52308 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 -741.55469 0 85.684388 -34.939092 - 100 108.37517 -362.56658 0 85.694308 3963.7892 -Loop time of 6.68624 on 4 procs for 100 steps with 32000 atoms - -Pair time (%) = 4.42383 (66.1631) -Neigh time (%) = 0.621215 (9.29094) -Comm time (%) = 1.46399 (21.8955) -Outpt time (%) = 0.000444174 (0.0066431) -Other time (%) = 0.176772 (2.64382) - -Nlocal: 8000 ave 8010 max 7989 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Nghost: 9240.25 ave 9249 max 9228 min -Histogram: 1 0 0 0 1 0 0 0 0 2 -Neighs: 555266 ave 555920 max 554805 min -Histogram: 2 0 0 0 0 1 0 0 0 1 - -Total # of neighbors = 2221065 -Ave neighs/atom = 69.4083 -Neighbor list builds = 5 -Dangerous builds = 0 diff --git a/examples/kim/log.kim.lj.26Jul13.mac_mpi.1 b/examples/kim/log.kim.lj.26Jul13.mac_mpi.1 new file mode 100644 index 0000000000..01857c4dc7 --- /dev/null +++ b/examples/kim/log.kim.lj.26Jul13.mac_mpi.1 @@ -0,0 +1,29 @@ +LAMMPS (7 Aug 2013) +Lattice spacing in x,y,z = 4.43 4.43 4.43 +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 1 by 1 MPI processor grid +Created 32000 atoms +Setting up run ... +Memory usage per processor = 18.2361 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -741.55469 0 85.684388 -34.939092 + 100 108.37517 -362.56658 0 85.694308 3963.7892 +Loop time of 5.53531 on 1 procs for 100 steps with 32000 atoms + +Pair time (%) = 4.7712 (86.1957) +Neigh time (%) = 0.655387 (11.8401) +Comm time (%) = 0.0243204 (0.439368) +Outpt time (%) = 0.000120163 (0.00217084) +Other time (%) = 0.0842826 (1.52264) + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 20131 ave 20131 max 20131 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2.09236e+06 ave 2.09236e+06 max 2.09236e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2092355 +Ave neighs/atom = 65.3861 +Neighbor list builds = 5 +Dangerous builds = 0 diff --git a/examples/kim/log.kim.lj.26Jul13.mac_mpi.4 b/examples/kim/log.kim.lj.26Jul13.mac_mpi.4 new file mode 100644 index 0000000000..b11c55dbca --- /dev/null +++ b/examples/kim/log.kim.lj.26Jul13.mac_mpi.4 @@ -0,0 +1,29 @@ +LAMMPS (7 Aug 2013) +Lattice spacing in x,y,z = 4.43 4.43 4.43 +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 2 by 2 MPI processor grid +Created 32000 atoms +Setting up run ... +Memory usage per processor = 5.52322 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -741.55469 0 85.684388 -34.939092 + 100 108.37517 -362.56658 0 85.694308 3963.7892 +Loop time of 1.69624 on 4 procs for 100 steps with 32000 atoms + +Pair time (%) = 1.40092 (82.5896) +Neigh time (%) = 0.189553 (11.1749) +Comm time (%) = 0.0761309 (4.48821) +Outpt time (%) = 5.59688e-05 (0.00329957) +Other time (%) = 0.0295833 (1.74405) + +Nlocal: 8000 ave 8010 max 7989 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 9240.25 ave 9249 max 9228 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +Neighs: 555266 ave 555920 max 554805 min +Histogram: 2 0 0 0 0 1 0 0 0 1 + +Total # of neighbors = 2221065 +Ave neighs/atom = 69.4083 +Neighbor list builds = 5 +Dangerous builds = 0 diff --git a/examples/kim/log.kim.lj.lmp.12Jul12.mac_mpi.1 b/examples/kim/log.kim.lj.lmp.12Jul12.mac_mpi.1 deleted file mode 100644 index 00fa255bba..0000000000 --- a/examples/kim/log.kim.lj.lmp.12Jul12.mac_mpi.1 +++ /dev/null @@ -1,69 +0,0 @@ -LAMMPS (4 Jul 2012) -# 3d Lennard-Jones melt - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable xx equal 20*1 -variable yy equal 20*$y -variable yy equal 20*1 -variable zz equal 20*$z -variable zz equal 20*1 - -units metal -atom_style atomic - -lattice fcc 4.4300 -Lattice spacing in x,y,z = 4.43 4.43 4.43 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -region box block 0 20 0 ${yy} 0 ${zz} -region box block 0 20 0 20 0 ${zz} -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 32000 atoms - -pair_style lj/cut 8.1500 -pair_coeff 1 1 0.0031 2.7400 -pair_modify shift yes - -#pair_style kim KIMvirial ex_model_Ne_P_fastLJ -#pair_coeff * * Ne - -mass 1 20.18 -velocity all create 200.0 232345 loop geom - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve -#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 - -run 100 -Memory usage per processor = 16.8628 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 -741.55469 0 85.684388 -34.939092 - 100 108.37517 -362.56658 0 85.694308 3963.7892 -Loop time of 9.04237 on 1 procs for 100 steps with 32000 atoms - -Pair time (%) = 8.05938 (89.1291) -Neigh time (%) = 0.716913 (7.92838) -Comm time (%) = 0.0567551 (0.627657) -Outpt time (%) = 0.000283003 (0.00312974) -Other time (%) = 0.209034 (2.31172) - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 20131 ave 20131 max 20131 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1.88909e+06 ave 1.88909e+06 max 1.88909e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1889091 -Ave neighs/atom = 59.0341 -Neighbor list builds = 5 -Dangerous builds = 0 diff --git a/examples/kim/log.kim.lj.lmp.12Jul12.mac_mpi.4 b/examples/kim/log.kim.lj.lmp.12Jul12.mac_mpi.4 deleted file mode 100644 index 9c843f9da2..0000000000 --- a/examples/kim/log.kim.lj.lmp.12Jul12.mac_mpi.4 +++ /dev/null @@ -1,69 +0,0 @@ -LAMMPS (4 Jul 2012) -# 3d Lennard-Jones melt - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable xx equal 20*1 -variable yy equal 20*$y -variable yy equal 20*1 -variable zz equal 20*$z -variable zz equal 20*1 - -units metal -atom_style atomic - -lattice fcc 4.4300 -Lattice spacing in x,y,z = 4.43 4.43 4.43 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -region box block 0 20 0 ${yy} 0 ${zz} -region box block 0 20 0 20 0 ${zz} -region box block 0 20 0 20 0 20 -create_box 1 box -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 32000 atoms - -pair_style lj/cut 8.1500 -pair_coeff 1 1 0.0031 2.7400 -pair_modify shift yes - -#pair_style kim KIMvirial ex_model_Ne_P_fastLJ -#pair_coeff * * Ne - -mass 1 20.18 -velocity all create 200.0 232345 loop geom - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve -#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 - -run 100 -Memory usage per processor = 5.06532 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 -741.55469 0 85.684388 -34.939092 - 100 108.37517 -362.56658 0 85.694308 3963.7892 -Loop time of 5.41714 on 4 procs for 100 steps with 32000 atoms - -Pair time (%) = 3.56125 (65.7403) -Neigh time (%) = 0.338938 (6.25676) -Comm time (%) = 1.25705 (23.205) -Outpt time (%) = 0.000448763 (0.00828413) -Other time (%) = 0.259463 (4.78966) - -Nlocal: 8000 ave 8010 max 7989 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Nghost: 9240.25 ave 9249 max 9228 min -Histogram: 1 0 0 0 1 0 0 0 0 2 -Neighs: 472273 ave 473390 max 471652 min -Histogram: 2 0 0 1 0 0 0 0 0 1 - -Total # of neighbors = 1889091 -Ave neighs/atom = 59.0341 -Neighbor list builds = 5 -Dangerous builds = 0 diff --git a/examples/kim/log.kim.lj.lmp.26Jul13.mac_mpi.1 b/examples/kim/log.kim.lj.lmp.26Jul13.mac_mpi.1 new file mode 100644 index 0000000000..85bfea104b --- /dev/null +++ b/examples/kim/log.kim.lj.lmp.26Jul13.mac_mpi.1 @@ -0,0 +1,29 @@ +LAMMPS (7 Aug 2013) +Lattice spacing in x,y,z = 4.43 4.43 4.43 +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 1 by 1 MPI processor grid +Created 32000 atoms +Setting up run ... +Memory usage per processor = 16.8628 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -741.55469 0 85.684388 -34.939092 + 100 108.37517 -362.56658 0 85.694308 3963.7892 +Loop time of 4.71197 on 1 procs for 100 steps with 32000 atoms + +Pair time (%) = 4.16929 (88.4831) +Neigh time (%) = 0.434233 (9.21553) +Comm time (%) = 0.0237658 (0.504371) +Outpt time (%) = 0.000121117 (0.0025704) +Other time (%) = 0.084554 (1.79445) + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 20131 ave 20131 max 20131 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.88909e+06 ave 1.88909e+06 max 1.88909e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1889091 +Ave neighs/atom = 59.0341 +Neighbor list builds = 5 +Dangerous builds = 0 diff --git a/examples/kim/log.kim.lj.lmp.26Jul13.mac_mpi.4 b/examples/kim/log.kim.lj.lmp.26Jul13.mac_mpi.4 new file mode 100644 index 0000000000..4091323b0a --- /dev/null +++ b/examples/kim/log.kim.lj.lmp.26Jul13.mac_mpi.4 @@ -0,0 +1,29 @@ +LAMMPS (7 Aug 2013) +Lattice spacing in x,y,z = 4.43 4.43 4.43 +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 2 by 2 MPI processor grid +Created 32000 atoms +Setting up run ... +Memory usage per processor = 5.06545 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -741.55469 0 85.684388 -34.939092 + 100 108.37517 -362.56658 0 85.694308 3963.7892 +Loop time of 1.37841 on 4 procs for 100 steps with 32000 atoms + +Pair time (%) = 1.15367 (83.696) +Neigh time (%) = 0.117947 (8.5567) +Comm time (%) = 0.0773094 (5.60859) +Outpt time (%) = 5.93066e-05 (0.00430254) +Other time (%) = 0.0294212 (2.13443) + +Nlocal: 8000 ave 8010 max 7989 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 9240.25 ave 9249 max 9228 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +Neighs: 472273 ave 473390 max 471652 min +Histogram: 2 0 0 1 0 0 0 0 0 1 + +Total # of neighbors = 1889091 +Ave neighs/atom = 59.0341 +Neighbor list builds = 5 +Dangerous builds = 0