Loading examples/kim/log.04Jul2018.kim.lj.lmp.ubuntu.1→examples/kim/log.11Jul2018.kim.lj.lmp.newton-off.ubuntu.1 +11 −11 Original line number Diff line number Diff line -------------------------------------------------------------------------- [[19074,1],0]: A high-performance Open MPI point-to-point messaging module [[6124,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Loading @@ -16,7 +16,7 @@ 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 = 0.00251478 secs Time spent = 0.00263722 secs Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 Loading @@ -37,20 +37,20 @@ Per MPI rank memory allocation (min/avg/max) = 20.37 | 20.37 | 20.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 200 6290.8194 0 7118.0584 129712.25 100 95.179725 6718.814 0 7112.496 133346.59 Loop time of 2.6218 on 1 procs for 100 steps with 32000 atoms Loop time of 2.59913 on 1 procs for 100 steps with 32000 atoms Performance: 3.295 ns/day, 7.283 hours/ns, 38.142 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads Performance: 3.324 ns/day, 7.220 hours/ns, 38.474 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2623 | 2.2623 | 2.2623 | 0.0 | 86.29 Neigh | 0.31859 | 0.31859 | 0.31859 | 0.0 | 12.15 Comm | 0.005914 | 0.005914 | 0.005914 | 0.0 | 0.23 Output | 0.00033105 | 0.00033105 | 0.00033105 | 0.0 | 0.01 Modify | 0.023461 | 0.023461 | 0.023461 | 0.0 | 0.89 Other | | 0.01123 | | | 0.43 Pair | 2.2753 | 2.2753 | 2.2753 | 0.0 | 87.54 Neigh | 0.28456 | 0.28456 | 0.28456 | 0.0 | 10.95 Comm | 0.0055908 | 0.0055908 | 0.0055908 | 0.0 | 0.22 Output | 0.00034594 | 0.00034594 | 0.00034594 | 0.0 | 0.01 Modify | 0.023011 | 0.023011 | 0.023011 | 0.0 | 0.89 Other | | 0.01037 | | | 0.40 Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading examples/kim/log.04Jul2018.kim.lj.lmp.ubuntu.4→examples/kim/log.11Jul2018.kim.lj.lmp.newton-off.ubuntu.4 +11 −11 Original line number Diff line number Diff line -------------------------------------------------------------------------- [[19098,1],0]: A high-performance Open MPI point-to-point messaging module [[6116,1],1]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Loading @@ -16,7 +16,7 @@ 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 = 0.00123697 secs Time spent = 0.00125703 secs Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 Loading @@ -37,20 +37,20 @@ Per MPI rank memory allocation (min/avg/max) = 8.013 | 8.013 | 8.013 Mbytes Step Temp E_pair E_mol TotEng Press 0 200 6290.8194 0 7118.0584 129712.25 100 95.179725 6718.814 0 7112.496 133346.59 Loop time of 2.88232 on 4 procs for 100 steps with 32000 atoms Loop time of 2.99901 on 4 procs for 100 steps with 32000 atoms Performance: 2.998 ns/day, 8.006 hours/ns, 34.694 timesteps/s 24.6% CPU use with 4 MPI tasks x no OpenMP threads Performance: 2.881 ns/day, 8.331 hours/ns, 33.344 timesteps/s 24.4% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3577 | 1.415 | 1.467 | 3.7 | 49.09 Neigh | 0.25761 | 0.28189 | 0.29894 | 3.2 | 9.78 Comm | 0.58287 | 0.73218 | 0.85561 | 11.5 | 25.40 Output | 0.00082721 | 0.0029034 | 0.0051877 | 3.1 | 0.10 Modify | 0.0058569 | 0.015767 | 0.033242 | 8.6 | 0.55 Other | | 0.4346 | | | 15.08 Pair | 1.3704 | 1.4012 | 1.439 | 2.3 | 46.72 Neigh | 0.252 | 0.27028 | 0.28236 | 2.2 | 9.01 Comm | 0.66355 | 0.73942 | 0.82223 | 6.5 | 24.66 Output | 0.0037821 | 0.0090774 | 0.016142 | 5.1 | 0.30 Modify | 0.0058855 | 0.019317 | 0.044855 | 11.4 | 0.64 Other | | 0.5597 | | | 18.66 Nlocal: 8000 ave 8018 max 7967 min Histogram: 1 0 0 0 0 0 1 0 0 2 Loading examples/kim/log.04Jul2018.kim.lj.lmp.newton-on.ubuntu.1→examples/kim/log.11Jul2018.kim.lj.lmp.newton-on.ubuntu.1 +11 −11 Original line number Diff line number Diff line -------------------------------------------------------------------------- [[19053,1],0]: A high-performance Open MPI point-to-point messaging module [[5635,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Loading @@ -16,7 +16,7 @@ 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 = 0.00270113 secs Time spent = 0.00226572 secs Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 Loading @@ -37,20 +37,20 @@ Per MPI rank memory allocation (min/avg/max) = 19.23 | 19.23 | 19.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 200 6290.8194 0 7118.0584 129712.25 100 95.179725 6718.814 0 7112.496 133346.59 Loop time of 2.18554 on 1 procs for 100 steps with 32000 atoms Loop time of 2.26274 on 1 procs for 100 steps with 32000 atoms Performance: 3.953 ns/day, 6.071 hours/ns, 45.755 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads Performance: 3.818 ns/day, 6.285 hours/ns, 44.194 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0006 | 2.0006 | 2.0006 | 0.0 | 91.54 Neigh | 0.13933 | 0.13933 | 0.13933 | 0.0 | 6.38 Comm | 0.011122 | 0.011122 | 0.011122 | 0.0 | 0.51 Output | 0.00020978 | 0.00020978 | 0.00020978 | 0.0 | 0.01 Modify | 0.022358 | 0.022358 | 0.022358 | 0.0 | 1.02 Other | | 0.01188 | | | 0.54 Pair | 2.0589 | 2.0589 | 2.0589 | 0.0 | 90.99 Neigh | 0.15362 | 0.15362 | 0.15362 | 0.0 | 6.79 Comm | 0.012277 | 0.012277 | 0.012277 | 0.0 | 0.54 Output | 0.0003387 | 0.0003387 | 0.0003387 | 0.0 | 0.01 Modify | 0.02416 | 0.02416 | 0.02416 | 0.0 | 1.07 Other | | 0.01346 | | | 0.59 Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading examples/kim/log.04Jul2018.kim.lj.lmp.newton-on.ubuntu.4→examples/kim/log.11Jul2018.kim.lj.lmp.newton-on.ubuntu.4 +11 −11 Original line number Diff line number Diff line -------------------------------------------------------------------------- [[19045,1],0]: A high-performance Open MPI point-to-point messaging module [[5659,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Loading @@ -16,7 +16,7 @@ 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 = 0.00117056 secs Time spent = 0.00213171 secs Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 Loading @@ -37,20 +37,20 @@ Per MPI rank memory allocation (min/avg/max) = 7.632 | 7.632 | 7.632 Mbytes Step Temp E_pair E_mol TotEng Press 0 200 6290.8194 0 7118.0584 129712.25 100 95.179725 6718.814 0 7112.496 133346.59 Loop time of 2.34104 on 4 procs for 100 steps with 32000 atoms Loop time of 2.44628 on 4 procs for 100 steps with 32000 atoms Performance: 3.691 ns/day, 6.503 hours/ns, 42.716 timesteps/s 24.0% CPU use with 4 MPI tasks x no OpenMP threads Performance: 3.532 ns/day, 6.795 hours/ns, 40.878 timesteps/s 24.2% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91499 | 0.96396 | 1.0567 | 5.6 | 41.18 Neigh | 0.092245 | 0.11781 | 0.14572 | 6.0 | 5.03 Comm | 1.1264 | 1.2287 | 1.2906 | 5.6 | 52.49 Output | 0.00045199 | 0.00051154 | 0.00060273 | 0.0 | 0.02 Modify | 0.0058738 | 0.0059629 | 0.0061675 | 0.2 | 0.25 Other | | 0.02406 | | | 1.03 Pair | 0.98717 | 1.0434 | 1.1582 | 6.6 | 42.65 Neigh | 0.10195 | 0.12588 | 0.15258 | 5.2 | 5.15 Comm | 1.1525 | 1.2449 | 1.3061 | 5.1 | 50.89 Output | 0.0005828 | 0.00075188 | 0.00087256 | 0.0 | 0.03 Modify | 0.0057955 | 0.0059132 | 0.006044 | 0.1 | 0.24 Other | | 0.02542 | | | 1.04 Nlocal: 8000 ave 8018 max 7967 min Histogram: 1 0 0 0 0 0 1 0 0 2 Loading examples/kim/log.04Jul2018.kim.lj.ubuntu.1→examples/kim/log.11Jul2018.kim.lj.newton-off.ubuntu.1 +16 −17 Original line number Diff line number Diff line -------------------------------------------------------------------------- [[19111,1],0]: A high-performance Open MPI point-to-point messaging module [[5713,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Loading @@ -16,10 +16,9 @@ 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 = 0.00257231 secs WARNING: KIM Model does not provide `partialVirial'. pair_kim will always use `LAMMPSvirial' option. (../pair_kim.cpp:987) WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:992) WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:996) Time spent = 0.00256546 secs WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955) WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 Loading @@ -38,22 +37,22 @@ Setting up Verlet run ... Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.26 | 21.26 | 21.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 200 6290.8194 0 7118.0584 1270.4248 100 95.179725 6718.814 0 7112.496 604.59343 Loop time of 3.22934 on 1 procs for 100 steps with 32000 atoms 0 200 6290.8194 0 7118.0584 129712.25 100 95.179725 6718.814 0 7112.496 133346.59 Loop time of 2.69522 on 1 procs for 100 steps with 32000 atoms Performance: 2.675 ns/day, 8.970 hours/ns, 30.966 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads Performance: 3.206 ns/day, 7.487 hours/ns, 37.103 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.821 | 2.821 | 2.821 | 0.0 | 87.36 Neigh | 0.35198 | 0.35198 | 0.35198 | 0.0 | 10.90 Comm | 0.0081757 | 0.0081757 | 0.0081757 | 0.0 | 0.25 Output | 0.00030922 | 0.00030922 | 0.00030922 | 0.0 | 0.01 Modify | 0.032856 | 0.032856 | 0.032856 | 0.0 | 1.02 Other | | 0.01501 | | | 0.46 Pair | 2.3655 | 2.3655 | 2.3655 | 0.0 | 87.77 Neigh | 0.28659 | 0.28659 | 0.28659 | 0.0 | 10.63 Comm | 0.0061924 | 0.0061924 | 0.0061924 | 0.0 | 0.23 Output | 0.00034901 | 0.00034901 | 0.00034901 | 0.0 | 0.01 Modify | 0.025061 | 0.025061 | 0.025061 | 0.0 | 0.93 Other | | 0.01157 | | | 0.43 Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -66,4 +65,4 @@ Total # of neighbors = 2370499 Ave neighs/atom = 74.0781 Neighbor list builds = 3 Dangerous builds = 0 Total wall time: 0:00:03 Total wall time: 0:00:02 Loading
examples/kim/log.04Jul2018.kim.lj.lmp.ubuntu.1→examples/kim/log.11Jul2018.kim.lj.lmp.newton-off.ubuntu.1 +11 −11 Original line number Diff line number Diff line -------------------------------------------------------------------------- [[19074,1],0]: A high-performance Open MPI point-to-point messaging module [[6124,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Loading @@ -16,7 +16,7 @@ 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 = 0.00251478 secs Time spent = 0.00263722 secs Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 Loading @@ -37,20 +37,20 @@ Per MPI rank memory allocation (min/avg/max) = 20.37 | 20.37 | 20.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 200 6290.8194 0 7118.0584 129712.25 100 95.179725 6718.814 0 7112.496 133346.59 Loop time of 2.6218 on 1 procs for 100 steps with 32000 atoms Loop time of 2.59913 on 1 procs for 100 steps with 32000 atoms Performance: 3.295 ns/day, 7.283 hours/ns, 38.142 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads Performance: 3.324 ns/day, 7.220 hours/ns, 38.474 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2623 | 2.2623 | 2.2623 | 0.0 | 86.29 Neigh | 0.31859 | 0.31859 | 0.31859 | 0.0 | 12.15 Comm | 0.005914 | 0.005914 | 0.005914 | 0.0 | 0.23 Output | 0.00033105 | 0.00033105 | 0.00033105 | 0.0 | 0.01 Modify | 0.023461 | 0.023461 | 0.023461 | 0.0 | 0.89 Other | | 0.01123 | | | 0.43 Pair | 2.2753 | 2.2753 | 2.2753 | 0.0 | 87.54 Neigh | 0.28456 | 0.28456 | 0.28456 | 0.0 | 10.95 Comm | 0.0055908 | 0.0055908 | 0.0055908 | 0.0 | 0.22 Output | 0.00034594 | 0.00034594 | 0.00034594 | 0.0 | 0.01 Modify | 0.023011 | 0.023011 | 0.023011 | 0.0 | 0.89 Other | | 0.01037 | | | 0.40 Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading
examples/kim/log.04Jul2018.kim.lj.lmp.ubuntu.4→examples/kim/log.11Jul2018.kim.lj.lmp.newton-off.ubuntu.4 +11 −11 Original line number Diff line number Diff line -------------------------------------------------------------------------- [[19098,1],0]: A high-performance Open MPI point-to-point messaging module [[6116,1],1]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Loading @@ -16,7 +16,7 @@ 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 = 0.00123697 secs Time spent = 0.00125703 secs Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 Loading @@ -37,20 +37,20 @@ Per MPI rank memory allocation (min/avg/max) = 8.013 | 8.013 | 8.013 Mbytes Step Temp E_pair E_mol TotEng Press 0 200 6290.8194 0 7118.0584 129712.25 100 95.179725 6718.814 0 7112.496 133346.59 Loop time of 2.88232 on 4 procs for 100 steps with 32000 atoms Loop time of 2.99901 on 4 procs for 100 steps with 32000 atoms Performance: 2.998 ns/day, 8.006 hours/ns, 34.694 timesteps/s 24.6% CPU use with 4 MPI tasks x no OpenMP threads Performance: 2.881 ns/day, 8.331 hours/ns, 33.344 timesteps/s 24.4% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3577 | 1.415 | 1.467 | 3.7 | 49.09 Neigh | 0.25761 | 0.28189 | 0.29894 | 3.2 | 9.78 Comm | 0.58287 | 0.73218 | 0.85561 | 11.5 | 25.40 Output | 0.00082721 | 0.0029034 | 0.0051877 | 3.1 | 0.10 Modify | 0.0058569 | 0.015767 | 0.033242 | 8.6 | 0.55 Other | | 0.4346 | | | 15.08 Pair | 1.3704 | 1.4012 | 1.439 | 2.3 | 46.72 Neigh | 0.252 | 0.27028 | 0.28236 | 2.2 | 9.01 Comm | 0.66355 | 0.73942 | 0.82223 | 6.5 | 24.66 Output | 0.0037821 | 0.0090774 | 0.016142 | 5.1 | 0.30 Modify | 0.0058855 | 0.019317 | 0.044855 | 11.4 | 0.64 Other | | 0.5597 | | | 18.66 Nlocal: 8000 ave 8018 max 7967 min Histogram: 1 0 0 0 0 0 1 0 0 2 Loading
examples/kim/log.04Jul2018.kim.lj.lmp.newton-on.ubuntu.1→examples/kim/log.11Jul2018.kim.lj.lmp.newton-on.ubuntu.1 +11 −11 Original line number Diff line number Diff line -------------------------------------------------------------------------- [[19053,1],0]: A high-performance Open MPI point-to-point messaging module [[5635,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Loading @@ -16,7 +16,7 @@ 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 = 0.00270113 secs Time spent = 0.00226572 secs Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 Loading @@ -37,20 +37,20 @@ Per MPI rank memory allocation (min/avg/max) = 19.23 | 19.23 | 19.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 200 6290.8194 0 7118.0584 129712.25 100 95.179725 6718.814 0 7112.496 133346.59 Loop time of 2.18554 on 1 procs for 100 steps with 32000 atoms Loop time of 2.26274 on 1 procs for 100 steps with 32000 atoms Performance: 3.953 ns/day, 6.071 hours/ns, 45.755 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads Performance: 3.818 ns/day, 6.285 hours/ns, 44.194 timesteps/s 99.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0006 | 2.0006 | 2.0006 | 0.0 | 91.54 Neigh | 0.13933 | 0.13933 | 0.13933 | 0.0 | 6.38 Comm | 0.011122 | 0.011122 | 0.011122 | 0.0 | 0.51 Output | 0.00020978 | 0.00020978 | 0.00020978 | 0.0 | 0.01 Modify | 0.022358 | 0.022358 | 0.022358 | 0.0 | 1.02 Other | | 0.01188 | | | 0.54 Pair | 2.0589 | 2.0589 | 2.0589 | 0.0 | 90.99 Neigh | 0.15362 | 0.15362 | 0.15362 | 0.0 | 6.79 Comm | 0.012277 | 0.012277 | 0.012277 | 0.0 | 0.54 Output | 0.0003387 | 0.0003387 | 0.0003387 | 0.0 | 0.01 Modify | 0.02416 | 0.02416 | 0.02416 | 0.0 | 1.07 Other | | 0.01346 | | | 0.59 Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading
examples/kim/log.04Jul2018.kim.lj.lmp.newton-on.ubuntu.4→examples/kim/log.11Jul2018.kim.lj.lmp.newton-on.ubuntu.4 +11 −11 Original line number Diff line number Diff line -------------------------------------------------------------------------- [[19045,1],0]: A high-performance Open MPI point-to-point messaging module [[5659,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Loading @@ -16,7 +16,7 @@ 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 = 0.00117056 secs Time spent = 0.00213171 secs Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 Loading @@ -37,20 +37,20 @@ Per MPI rank memory allocation (min/avg/max) = 7.632 | 7.632 | 7.632 Mbytes Step Temp E_pair E_mol TotEng Press 0 200 6290.8194 0 7118.0584 129712.25 100 95.179725 6718.814 0 7112.496 133346.59 Loop time of 2.34104 on 4 procs for 100 steps with 32000 atoms Loop time of 2.44628 on 4 procs for 100 steps with 32000 atoms Performance: 3.691 ns/day, 6.503 hours/ns, 42.716 timesteps/s 24.0% CPU use with 4 MPI tasks x no OpenMP threads Performance: 3.532 ns/day, 6.795 hours/ns, 40.878 timesteps/s 24.2% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91499 | 0.96396 | 1.0567 | 5.6 | 41.18 Neigh | 0.092245 | 0.11781 | 0.14572 | 6.0 | 5.03 Comm | 1.1264 | 1.2287 | 1.2906 | 5.6 | 52.49 Output | 0.00045199 | 0.00051154 | 0.00060273 | 0.0 | 0.02 Modify | 0.0058738 | 0.0059629 | 0.0061675 | 0.2 | 0.25 Other | | 0.02406 | | | 1.03 Pair | 0.98717 | 1.0434 | 1.1582 | 6.6 | 42.65 Neigh | 0.10195 | 0.12588 | 0.15258 | 5.2 | 5.15 Comm | 1.1525 | 1.2449 | 1.3061 | 5.1 | 50.89 Output | 0.0005828 | 0.00075188 | 0.00087256 | 0.0 | 0.03 Modify | 0.0057955 | 0.0059132 | 0.006044 | 0.1 | 0.24 Other | | 0.02542 | | | 1.04 Nlocal: 8000 ave 8018 max 7967 min Histogram: 1 0 0 0 0 0 1 0 0 2 Loading
examples/kim/log.04Jul2018.kim.lj.ubuntu.1→examples/kim/log.11Jul2018.kim.lj.newton-off.ubuntu.1 +16 −17 Original line number Diff line number Diff line -------------------------------------------------------------------------- [[19111,1],0]: A high-performance Open MPI point-to-point messaging module [[5713,1],0]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Loading @@ -16,10 +16,9 @@ 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 = 0.00257231 secs WARNING: KIM Model does not provide `partialVirial'. pair_kim will always use `LAMMPSvirial' option. (../pair_kim.cpp:987) WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:992) WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:996) Time spent = 0.00256546 secs WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955) WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 Loading @@ -38,22 +37,22 @@ Setting up Verlet run ... Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.26 | 21.26 | 21.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 200 6290.8194 0 7118.0584 1270.4248 100 95.179725 6718.814 0 7112.496 604.59343 Loop time of 3.22934 on 1 procs for 100 steps with 32000 atoms 0 200 6290.8194 0 7118.0584 129712.25 100 95.179725 6718.814 0 7112.496 133346.59 Loop time of 2.69522 on 1 procs for 100 steps with 32000 atoms Performance: 2.675 ns/day, 8.970 hours/ns, 30.966 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads Performance: 3.206 ns/day, 7.487 hours/ns, 37.103 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.821 | 2.821 | 2.821 | 0.0 | 87.36 Neigh | 0.35198 | 0.35198 | 0.35198 | 0.0 | 10.90 Comm | 0.0081757 | 0.0081757 | 0.0081757 | 0.0 | 0.25 Output | 0.00030922 | 0.00030922 | 0.00030922 | 0.0 | 0.01 Modify | 0.032856 | 0.032856 | 0.032856 | 0.0 | 1.02 Other | | 0.01501 | | | 0.46 Pair | 2.3655 | 2.3655 | 2.3655 | 0.0 | 87.77 Neigh | 0.28659 | 0.28659 | 0.28659 | 0.0 | 10.63 Comm | 0.0061924 | 0.0061924 | 0.0061924 | 0.0 | 0.23 Output | 0.00034901 | 0.00034901 | 0.00034901 | 0.0 | 0.01 Modify | 0.025061 | 0.025061 | 0.025061 | 0.0 | 0.93 Other | | 0.01157 | | | 0.43 Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -66,4 +65,4 @@ Total # of neighbors = 2370499 Ave neighs/atom = 74.0781 Neighbor list builds = 3 Dangerous builds = 0 Total wall time: 0:00:03 Total wall time: 0:00:02
