Loading examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-off.1→examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.1 +12 −12 Original line number Diff line number Diff line LAMMPS (24 Oct 2018) LAMMPS (1 Feb 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task 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 = 0.00307703 secs Time spent = 0.004499 secs Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 Loading @@ -26,20 +26,20 @@ 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 2.58348 on 1 procs for 100 steps with 32000 atoms Loop time of 2.92885 on 1 procs for 100 steps with 32000 atoms Performance: 3.344 ns/day, 7.176 hours/ns, 38.707 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Performance: 2.950 ns/day, 8.136 hours/ns, 34.143 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2621 | 2.2621 | 2.2621 | 0.0 | 87.56 Neigh | 0.28294 | 0.28294 | 0.28294 | 0.0 | 10.95 Comm | 0.0057185 | 0.0057185 | 0.0057185 | 0.0 | 0.22 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.023396 | 0.023396 | 0.023396 | 0.0 | 0.91 Other | | 0.009175 | | | 0.36 Pair | 2.5638 | 2.5638 | 2.5638 | 0.0 | 87.54 Neigh | 0.31935 | 0.31935 | 0.31935 | 0.0 | 10.90 Comm | 0.006833 | 0.006833 | 0.006833 | 0.0 | 0.23 Output | 0.000107 | 0.000107 | 0.000107 | 0.0 | 0.00 Modify | 0.027806 | 0.027806 | 0.027806 | 0.0 | 0.95 Other | | 0.01091 | | | 0.37 Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -52,4 +52,4 @@ Total # of neighbors = 2370499 Ave neighs/atom = 74.0781 Neighbor list builds = 3 Dangerous builds = 0 Total wall time: 0:00:02 Total wall time: 0:00:03 examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-off.4→examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.4 +11 −11 Original line number Diff line number Diff line LAMMPS (24 Oct 2018) LAMMPS (1 Feb 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task 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 = 0.000934124 secs Time spent = 0.001039 secs Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 Loading @@ -26,20 +26,20 @@ 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 0.76167 on 4 procs for 100 steps with 32000 atoms Loop time of 0.778581 on 4 procs for 100 steps with 32000 atoms Performance: 11.343 ns/day, 2.116 hours/ns, 131.290 timesteps/s 99.7% CPU use with 4 MPI tasks x 1 OpenMP threads Performance: 11.097 ns/day, 2.163 hours/ns, 128.439 timesteps/s 99.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65549 | 0.6589 | 0.66089 | 0.3 | 86.51 Neigh | 0.075691 | 0.075959 | 0.07641 | 0.1 | 9.97 Comm | 0.0073049 | 0.007397 | 0.0074785 | 0.1 | 0.97 Output | 5.6982e-05 | 0.00014746 | 0.00024986 | 0.0 | 0.02 Modify | 0.0068338 | 0.0068703 | 0.0068941 | 0.0 | 0.90 Other | | 0.0124 | | | 1.63 Pair | 0.65171 | 0.65891 | 0.67656 | 1.3 | 84.63 Neigh | 0.07924 | 0.079548 | 0.07997 | 0.1 | 10.22 Comm | 0.006755 | 0.0069015 | 0.007072 | 0.2 | 0.89 Output | 4.6e-05 | 9.725e-05 | 0.000203 | 0.0 | 0.01 Modify | 0.006841 | 0.006941 | 0.007015 | 0.1 | 0.89 Other | | 0.02618 | | | 3.36 Nlocal: 8000 ave 8018 max 7967 min Histogram: 1 0 0 0 0 0 1 0 0 2 Loading examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-on.1→examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.1 +10 −10 Original line number Diff line number Diff line LAMMPS (24 Oct 2018) LAMMPS (1 Feb 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task 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 = 0.00311494 secs Time spent = 0.003479 secs Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 Loading @@ -26,20 +26,20 @@ 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 2.22646 on 1 procs for 100 steps with 32000 atoms Loop time of 2.17978 on 1 procs for 100 steps with 32000 atoms Performance: 3.881 ns/day, 6.185 hours/ns, 44.914 timesteps/s Performance: 3.964 ns/day, 6.055 hours/ns, 45.876 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0344 | 2.0344 | 2.0344 | 0.0 | 91.38 Neigh | 0.14575 | 0.14575 | 0.14575 | 0.0 | 6.55 Comm | 0.01127 | 0.01127 | 0.01127 | 0.0 | 0.51 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.024057 | 0.024057 | 0.024057 | 0.0 | 1.08 Other | | 0.01083 | | | 0.49 Pair | 1.9892 | 1.9892 | 1.9892 | 0.0 | 91.26 Neigh | 0.14506 | 0.14506 | 0.14506 | 0.0 | 6.65 Comm | 0.011049 | 0.011049 | 0.011049 | 0.0 | 0.51 Output | 9.1e-05 | 9.1e-05 | 9.1e-05 | 0.0 | 0.00 Modify | 0.02347 | 0.02347 | 0.02347 | 0.0 | 1.08 Other | | 0.01094 | | | 0.50 Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-on.4→examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.4 +11 −11 Original line number Diff line number Diff line LAMMPS (24 Oct 2018) LAMMPS (1 Feb 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task 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 = 0.000946045 secs Time spent = 0.000919 secs Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 Loading @@ -26,20 +26,20 @@ 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 0.639437 on 4 procs for 100 steps with 32000 atoms Loop time of 0.63515 on 4 procs for 100 steps with 32000 atoms Performance: 13.512 ns/day, 1.776 hours/ns, 156.388 timesteps/s 99.7% CPU use with 4 MPI tasks x 1 OpenMP threads Performance: 13.603 ns/day, 1.764 hours/ns, 157.443 timesteps/s 99.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55655 | 0.55752 | 0.55833 | 0.1 | 87.19 Neigh | 0.040557 | 0.040752 | 0.041148 | 0.1 | 6.37 Comm | 0.024693 | 0.025886 | 0.026853 | 0.5 | 4.05 Output | 4.6015e-05 | 5.1558e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.0088108 | 0.0089263 | 0.0090554 | 0.1 | 1.40 Other | | 0.006306 | | | 0.99 Pair | 0.55365 | 0.5566 | 0.55868 | 0.2 | 87.63 Neigh | 0.041495 | 0.0418 | 0.04211 | 0.1 | 6.58 Comm | 0.019086 | 0.021075 | 0.023898 | 1.2 | 3.32 Output | 4.4e-05 | 5.025e-05 | 6e-05 | 0.0 | 0.01 Modify | 0.009315 | 0.0093595 | 0.009422 | 0.0 | 1.47 Other | | 0.006263 | | | 0.99 Nlocal: 8000 ave 8018 max 7967 min Histogram: 1 0 0 0 0 0 1 0 0 2 Loading examples/kim/log.12Dec2018.in.kim.lj.newton-off.1→examples/kim/log.06Feb2019.in.kim.lj.newton-off.1 +11 −11 Original line number Diff line number Diff line LAMMPS (24 Oct 2018) LAMMPS (1 Feb 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task 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 = 0.00450015 secs Time spent = 0.003446 secs WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) Neighbor list info ... Loading @@ -28,20 +28,20 @@ Per MPI rank memory allocation (min/avg/max) = 28.51 | 28.51 | 28.51 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 3.35585 on 1 procs for 100 steps with 32000 atoms Loop time of 3.01669 on 1 procs for 100 steps with 32000 atoms Performance: 2.575 ns/day, 9.322 hours/ns, 29.799 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Performance: 2.864 ns/day, 8.380 hours/ns, 33.149 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9239 | 2.9239 | 2.9239 | 0.0 | 87.13 Neigh | 0.38492 | 0.38492 | 0.38492 | 0.0 | 11.47 Comm | 0.0072038 | 0.0072038 | 0.0072038 | 0.0 | 0.21 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.028316 | 0.028316 | 0.028316 | 0.0 | 0.84 Other | | 0.01146 | | | 0.34 Pair | 2.6562 | 2.6562 | 2.6562 | 0.0 | 88.05 Neigh | 0.31903 | 0.31903 | 0.31903 | 0.0 | 10.58 Comm | 0.00634 | 0.00634 | 0.00634 | 0.0 | 0.21 Output | 9.1e-05 | 9.1e-05 | 9.1e-05 | 0.0 | 0.00 Modify | 0.024723 | 0.024723 | 0.024723 | 0.0 | 0.82 Other | | 0.01032 | | | 0.34 Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading Loading
examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-off.1→examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.1 +12 −12 Original line number Diff line number Diff line LAMMPS (24 Oct 2018) LAMMPS (1 Feb 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task 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 = 0.00307703 secs Time spent = 0.004499 secs Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 Loading @@ -26,20 +26,20 @@ 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 2.58348 on 1 procs for 100 steps with 32000 atoms Loop time of 2.92885 on 1 procs for 100 steps with 32000 atoms Performance: 3.344 ns/day, 7.176 hours/ns, 38.707 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Performance: 2.950 ns/day, 8.136 hours/ns, 34.143 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2621 | 2.2621 | 2.2621 | 0.0 | 87.56 Neigh | 0.28294 | 0.28294 | 0.28294 | 0.0 | 10.95 Comm | 0.0057185 | 0.0057185 | 0.0057185 | 0.0 | 0.22 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.023396 | 0.023396 | 0.023396 | 0.0 | 0.91 Other | | 0.009175 | | | 0.36 Pair | 2.5638 | 2.5638 | 2.5638 | 0.0 | 87.54 Neigh | 0.31935 | 0.31935 | 0.31935 | 0.0 | 10.90 Comm | 0.006833 | 0.006833 | 0.006833 | 0.0 | 0.23 Output | 0.000107 | 0.000107 | 0.000107 | 0.0 | 0.00 Modify | 0.027806 | 0.027806 | 0.027806 | 0.0 | 0.95 Other | | 0.01091 | | | 0.37 Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -52,4 +52,4 @@ Total # of neighbors = 2370499 Ave neighs/atom = 74.0781 Neighbor list builds = 3 Dangerous builds = 0 Total wall time: 0:00:02 Total wall time: 0:00:03
examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-off.4→examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.4 +11 −11 Original line number Diff line number Diff line LAMMPS (24 Oct 2018) LAMMPS (1 Feb 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task 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 = 0.000934124 secs Time spent = 0.001039 secs Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 Loading @@ -26,20 +26,20 @@ 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 0.76167 on 4 procs for 100 steps with 32000 atoms Loop time of 0.778581 on 4 procs for 100 steps with 32000 atoms Performance: 11.343 ns/day, 2.116 hours/ns, 131.290 timesteps/s 99.7% CPU use with 4 MPI tasks x 1 OpenMP threads Performance: 11.097 ns/day, 2.163 hours/ns, 128.439 timesteps/s 99.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65549 | 0.6589 | 0.66089 | 0.3 | 86.51 Neigh | 0.075691 | 0.075959 | 0.07641 | 0.1 | 9.97 Comm | 0.0073049 | 0.007397 | 0.0074785 | 0.1 | 0.97 Output | 5.6982e-05 | 0.00014746 | 0.00024986 | 0.0 | 0.02 Modify | 0.0068338 | 0.0068703 | 0.0068941 | 0.0 | 0.90 Other | | 0.0124 | | | 1.63 Pair | 0.65171 | 0.65891 | 0.67656 | 1.3 | 84.63 Neigh | 0.07924 | 0.079548 | 0.07997 | 0.1 | 10.22 Comm | 0.006755 | 0.0069015 | 0.007072 | 0.2 | 0.89 Output | 4.6e-05 | 9.725e-05 | 0.000203 | 0.0 | 0.01 Modify | 0.006841 | 0.006941 | 0.007015 | 0.1 | 0.89 Other | | 0.02618 | | | 3.36 Nlocal: 8000 ave 8018 max 7967 min Histogram: 1 0 0 0 0 0 1 0 0 2 Loading
examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-on.1→examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.1 +10 −10 Original line number Diff line number Diff line LAMMPS (24 Oct 2018) LAMMPS (1 Feb 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task 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 = 0.00311494 secs Time spent = 0.003479 secs Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 Loading @@ -26,20 +26,20 @@ 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 2.22646 on 1 procs for 100 steps with 32000 atoms Loop time of 2.17978 on 1 procs for 100 steps with 32000 atoms Performance: 3.881 ns/day, 6.185 hours/ns, 44.914 timesteps/s Performance: 3.964 ns/day, 6.055 hours/ns, 45.876 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0344 | 2.0344 | 2.0344 | 0.0 | 91.38 Neigh | 0.14575 | 0.14575 | 0.14575 | 0.0 | 6.55 Comm | 0.01127 | 0.01127 | 0.01127 | 0.0 | 0.51 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.024057 | 0.024057 | 0.024057 | 0.0 | 1.08 Other | | 0.01083 | | | 0.49 Pair | 1.9892 | 1.9892 | 1.9892 | 0.0 | 91.26 Neigh | 0.14506 | 0.14506 | 0.14506 | 0.0 | 6.65 Comm | 0.011049 | 0.011049 | 0.011049 | 0.0 | 0.51 Output | 9.1e-05 | 9.1e-05 | 9.1e-05 | 0.0 | 0.00 Modify | 0.02347 | 0.02347 | 0.02347 | 0.0 | 1.08 Other | | 0.01094 | | | 0.50 Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading
examples/kim/log.12Dec2018.in.kim.lj.lmp.newton-on.4→examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.4 +11 −11 Original line number Diff line number Diff line LAMMPS (24 Oct 2018) LAMMPS (1 Feb 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task 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 = 0.000946045 secs Time spent = 0.000919 secs Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 Loading @@ -26,20 +26,20 @@ 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 0.639437 on 4 procs for 100 steps with 32000 atoms Loop time of 0.63515 on 4 procs for 100 steps with 32000 atoms Performance: 13.512 ns/day, 1.776 hours/ns, 156.388 timesteps/s 99.7% CPU use with 4 MPI tasks x 1 OpenMP threads Performance: 13.603 ns/day, 1.764 hours/ns, 157.443 timesteps/s 99.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55655 | 0.55752 | 0.55833 | 0.1 | 87.19 Neigh | 0.040557 | 0.040752 | 0.041148 | 0.1 | 6.37 Comm | 0.024693 | 0.025886 | 0.026853 | 0.5 | 4.05 Output | 4.6015e-05 | 5.1558e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.0088108 | 0.0089263 | 0.0090554 | 0.1 | 1.40 Other | | 0.006306 | | | 0.99 Pair | 0.55365 | 0.5566 | 0.55868 | 0.2 | 87.63 Neigh | 0.041495 | 0.0418 | 0.04211 | 0.1 | 6.58 Comm | 0.019086 | 0.021075 | 0.023898 | 1.2 | 3.32 Output | 4.4e-05 | 5.025e-05 | 6e-05 | 0.0 | 0.01 Modify | 0.009315 | 0.0093595 | 0.009422 | 0.0 | 1.47 Other | | 0.006263 | | | 0.99 Nlocal: 8000 ave 8018 max 7967 min Histogram: 1 0 0 0 0 0 1 0 0 2 Loading
examples/kim/log.12Dec2018.in.kim.lj.newton-off.1→examples/kim/log.06Feb2019.in.kim.lj.newton-off.1 +11 −11 Original line number Diff line number Diff line LAMMPS (24 Oct 2018) LAMMPS (1 Feb 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task 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 = 0.00450015 secs Time spent = 0.003446 secs WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) Neighbor list info ... Loading @@ -28,20 +28,20 @@ Per MPI rank memory allocation (min/avg/max) = 28.51 | 28.51 | 28.51 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 3.35585 on 1 procs for 100 steps with 32000 atoms Loop time of 3.01669 on 1 procs for 100 steps with 32000 atoms Performance: 2.575 ns/day, 9.322 hours/ns, 29.799 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Performance: 2.864 ns/day, 8.380 hours/ns, 33.149 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9239 | 2.9239 | 2.9239 | 0.0 | 87.13 Neigh | 0.38492 | 0.38492 | 0.38492 | 0.0 | 11.47 Comm | 0.0072038 | 0.0072038 | 0.0072038 | 0.0 | 0.21 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.028316 | 0.028316 | 0.028316 | 0.0 | 0.84 Other | | 0.01146 | | | 0.34 Pair | 2.6562 | 2.6562 | 2.6562 | 0.0 | 88.05 Neigh | 0.31903 | 0.31903 | 0.31903 | 0.0 | 10.58 Comm | 0.00634 | 0.00634 | 0.00634 | 0.0 | 0.21 Output | 9.1e-05 | 9.1e-05 | 9.1e-05 | 0.0 | 0.00 Modify | 0.024723 | 0.024723 | 0.024723 | 0.0 | 0.82 Other | | 0.01032 | | | 0.34 Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading
