diff --git a/examples/kim/log.28Jun15.kim.lj.lmp.ubuntu.1 b/examples/kim/log.28Jun15.kim.lj.lmp.ubuntu.1 deleted file mode 100644 index efae0587a1..0000000000 --- a/examples/kim/log.28Jun15.kim.lj.lmp.ubuntu.1 +++ /dev/null @@ -1,33 +0,0 @@ -LAMMPS (15 May 2015) -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 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - master list distance cutoff = 8.45 -Setting up run ... -Memory usage per processor = 9.18789 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 2.95205 on 1 procs for 100 steps with 32000 atoms - -Pair time (%) = 2.52074 (85.3894) -Neigh time (%) = 0.347949 (11.7867) -Comm time (%) = 0.0228171 (0.772925) -Outpt time (%) = 0.000188828 (0.00639649) -Other time (%) = 0.0603588 (2.04464) - -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.28Jun15.kim.lj.lmp.ubuntu.4 b/examples/kim/log.28Jun15.kim.lj.lmp.ubuntu.4 deleted file mode 100644 index 12c1c76695..0000000000 --- a/examples/kim/log.28Jun15.kim.lj.lmp.ubuntu.4 +++ /dev/null @@ -1,33 +0,0 @@ -LAMMPS (15 May 2015) -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 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - master list distance cutoff = 8.45 -Setting up run ... -Memory usage per processor = 4.58461 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 6.15911 on 4 procs for 100 steps with 32000 atoms - -Pair time (%) = 1.76201 (28.6083) -Neigh time (%) = 0.265002 (4.30261) -Comm time (%) = 3.64452 (59.1729) -Outpt time (%) = 0.0169877 (0.275815) -Other time (%) = 0.470582 (7.64042) - -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.28Jun15.kim.lj.ubuntu.1 b/examples/kim/log.28Jun15.kim.lj.ubuntu.1 deleted file mode 100644 index 95284453b1..0000000000 --- a/examples/kim/log.28Jun15.kim.lj.ubuntu.1 +++ /dev/null @@ -1,33 +0,0 @@ -LAMMPS (15 May 2015) -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 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - master list distance cutoff = 8.45 -Setting up run ... -Memory usage per processor = 9.43789 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 3.79746 on 1 procs for 100 steps with 32000 atoms - -Pair time (%) = 3.18686 (83.9207) -Neigh time (%) = 0.524724 (13.8178) -Comm time (%) = 0.0244031 (0.642616) -Outpt time (%) = 0.000174046 (0.00458321) -Other time (%) = 0.061305 (1.61437) - -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.28Jun15.kim.lj.ubuntu.4 b/examples/kim/log.28Jun15.kim.lj.ubuntu.4 deleted file mode 100644 index 7eaf58aad4..0000000000 --- a/examples/kim/log.28Jun15.kim.lj.ubuntu.4 +++ /dev/null @@ -1,33 +0,0 @@ -LAMMPS (15 May 2015) -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 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - master list distance cutoff = 8.45 -Setting up run ... -Memory usage per processor = 4.70961 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 7.25305 on 4 procs for 100 steps with 32000 atoms - -Pair time (%) = 2.52571 (34.8227) -Neigh time (%) = 0.500287 (6.8976) -Comm time (%) = 3.70236 (51.0456) -Outpt time (%) = 0.00146681 (0.0202234) -Other time (%) = 0.523229 (7.21391) - -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.29Jun18.kim.lj.lmp.ubuntu.1 b/examples/kim/log.29Jun18.kim.lj.lmp.ubuntu.1 new file mode 100644 index 0000000000..76106e009f --- /dev/null +++ b/examples/kim/log.29Jun18.kim.lj.lmp.ubuntu.1 @@ -0,0 +1,66 @@ +-------------------------------------------------------------------------- +[[30970,1],0]: A high-performance Open MPI point-to-point messaging module +was unable to find any relevant network interfaces: + +Module: OpenFabrics (openib) + Host: ubuntu-artful + +Another transport will be used instead, although this may result in +lower performance. + +NOTE: You can disable this warning by setting the MCA parameter +btl_base_warn_component_unused to 0. +-------------------------------------------------------------------------- +LAMMPS (22 Jun 2018) +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 + Time spent = 0.0031676 secs +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.85482 + ghost atom cutoff = 7.85482 + binsize = 3.92741, bins = 23 23 23 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 16.58 | 16.58 | 16.58 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -495.29247 0 331.94661 -978.84224 + 100 212.66365 -547.67175 0 331.94665 -1054.2086 +Loop time of 1.40245 on 1 procs for 100 steps with 32000 atoms + +Performance: 6.161 ns/day, 3.896 hours/ns, 71.304 timesteps/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.2556 | 1.2556 | 1.2556 | 0.0 | 89.53 +Neigh | 0.098976 | 0.098976 | 0.098976 | 0.0 | 7.06 +Comm | 0.011525 | 0.011525 | 0.011525 | 0.0 | 0.82 +Output | 0.00021903 | 0.00021903 | 0.00021903 | 0.0 | 0.02 +Modify | 0.023739 | 0.023739 | 0.023739 | 0.0 | 1.69 +Other | | 0.01244 | | | 0.89 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 19911 ave 19911 max 19911 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.36493e+06 ave 1.36493e+06 max 1.36493e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1364931 +Ave neighs/atom = 42.6541 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/kim/log.29Jun18.kim.lj.lmp.ubuntu.4 b/examples/kim/log.29Jun18.kim.lj.lmp.ubuntu.4 new file mode 100644 index 0000000000..634c038efd --- /dev/null +++ b/examples/kim/log.29Jun18.kim.lj.lmp.ubuntu.4 @@ -0,0 +1,66 @@ +-------------------------------------------------------------------------- +[[30962,1],0]: A high-performance Open MPI point-to-point messaging module +was unable to find any relevant network interfaces: + +Module: OpenFabrics (openib) + Host: ubuntu-artful + +Another transport will be used instead, although this may result in +lower performance. + +NOTE: You can disable this warning by setting the MCA parameter +btl_base_warn_component_unused to 0. +-------------------------------------------------------------------------- +LAMMPS (22 Jun 2018) +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 + Time spent = 0.00143054 secs +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.85482 + ghost atom cutoff = 7.85482 + binsize = 3.92741, bins = 23 23 23 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 6.875 | 6.875 | 6.875 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -495.29247 0 331.94661 -978.84224 + 100 212.66365 -547.67175 0 331.94665 -1054.2086 +Loop time of 1.55473 on 4 procs for 100 steps with 32000 atoms + +Performance: 5.557 ns/day, 4.319 hours/ns, 64.320 timesteps/s +23.8% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.47168 | 0.51922 | 0.58923 | 6.2 | 33.40 +Neigh | 0.061309 | 0.077009 | 0.10276 | 5.7 | 4.95 +Comm | 0.87185 | 0.92596 | 0.95327 | 3.4 | 59.56 +Output | 0.00035269 | 0.00047555 | 0.00055331 | 0.0 | 0.03 +Modify | 0.0060711 | 0.00616 | 0.0062612 | 0.1 | 0.40 +Other | | 0.0259 | | | 1.67 + +Nlocal: 8000 ave 8014 max 7988 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +Nghost: 9131 ave 9143 max 9117 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Neighs: 341233 ave 341715 max 340679 min +Histogram: 1 0 0 0 1 0 0 1 0 1 + +Total # of neighbors = 1364931 +Ave neighs/atom = 42.6541 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/kim/log.29Jun18.kim.lj.ubuntu.1 b/examples/kim/log.29Jun18.kim.lj.ubuntu.1 new file mode 100644 index 0000000000..c1875916db --- /dev/null +++ b/examples/kim/log.29Jun18.kim.lj.ubuntu.1 @@ -0,0 +1,68 @@ +-------------------------------------------------------------------------- +[[30495,1],0]: A high-performance Open MPI point-to-point messaging module +was unable to find any relevant network interfaces: + +Module: OpenFabrics (openib) + Host: ubuntu-artful + +Another transport will be used instead, although this may result in +lower performance. + +NOTE: You can disable this warning by setting the MCA parameter +btl_base_warn_component_unused to 0. +-------------------------------------------------------------------------- +LAMMPS (22 Jun 2018) +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 + Time spent = 0.00259765 secs +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.85482 + ghost atom cutoff = 7.85482 + binsize = 3.92741, bins = 23 23 23 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton on, ghost, cut 7.55482 + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 27.14 | 27.14 | 27.14 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -495.29247 0 331.94661 -978.84224 + 100 212.65961 -547.66877 0 331.93294 -1053.7732 +Loop time of 2.12331 on 1 procs for 100 steps with 32000 atoms + +Performance: 4.069 ns/day, 5.898 hours/ns, 47.096 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.7197 | 1.7197 | 1.7197 | 0.0 | 80.99 +Neigh | 0.35501 | 0.35501 | 0.35501 | 0.0 | 16.72 +Comm | 0.012289 | 0.012289 | 0.012289 | 0.0 | 0.58 +Output | 0.00021102 | 0.00021102 | 0.00021102 | 0.0 | 0.01 +Modify | 0.023484 | 0.023484 | 0.023484 | 0.0 | 1.11 +Other | | 0.01266 | | | 0.60 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 19911 ave 19911 max 19911 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 2.569e+06 ave 2.569e+06 max 2.569e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2568996 +Ave neighs/atom = 80.2811 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/kim/log.29Jun18.kim.lj.ubuntu.4 b/examples/kim/log.29Jun18.kim.lj.ubuntu.4 new file mode 100644 index 0000000000..5ef352a667 --- /dev/null +++ b/examples/kim/log.29Jun18.kim.lj.ubuntu.4 @@ -0,0 +1,68 @@ +-------------------------------------------------------------------------- +[[30487,1],0]: A high-performance Open MPI point-to-point messaging module +was unable to find any relevant network interfaces: + +Module: OpenFabrics (openib) + Host: ubuntu-artful + +Another transport will be used instead, although this may result in +lower performance. + +NOTE: You can disable this warning by setting the MCA parameter +btl_base_warn_component_unused to 0. +-------------------------------------------------------------------------- +LAMMPS (22 Jun 2018) +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 + Time spent = 0.00128874 secs +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.85482 + ghost atom cutoff = 7.85482 + binsize = 3.92741, bins = 23 23 23 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton on, ghost, cut 7.55482 + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 10.82 | 10.82 | 10.82 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -495.29247 0 331.94661 -978.84224 + 100 212.65961 -547.66877 0 331.93294 -1053.7732 +Loop time of 2.58934 on 4 procs for 100 steps with 32000 atoms + +Performance: 3.337 ns/day, 7.193 hours/ns, 38.620 timesteps/s +24.3% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.85344 | 0.94031 | 1.0212 | 7.2 | 36.31 +Neigh | 0.40159 | 0.42603 | 0.43728 | 2.2 | 16.45 +Comm | 1.1013 | 1.1823 | 1.2796 | 6.9 | 45.66 +Output | 0.00041301 | 0.00056702 | 0.00081648 | 0.0 | 0.02 +Modify | 0.0062882 | 0.0063459 | 0.0064657 | 0.1 | 0.25 +Other | | 0.03375 | | | 1.30 + +Nlocal: 8000 ave 8014 max 7988 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +Nghost: 9131 ave 9143 max 9117 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 642249 ave 643365 max 641215 min +Histogram: 1 0 0 0 2 0 0 0 0 1 + +Total # of neighbors = 2568996 +Ave neighs/atom = 80.2811 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:03