Loading examples/USER/quip/log.24Jul17.gap.g++.1 0 → 100644 +76 −0 Original line number Diff line number Diff line LAMMPS (24 Jul 2017) using 1 OpenMP thread(s) per MPI task # Test of GAP potential for Si system units metal boundary p p p atom_style atomic read_data data_gap orthogonal box = (0 0 0) to (10.9685 10.9685 10.9685) 1 by 1 by 1 MPI processor grid reading atoms ... 64 atoms pair_style quip pair_coeff * * gap_example.xml "Potential xml_label=GAP_2015_2_20_0_10_54_35_765" 14 neighbor 0.3 bin neigh_modify delay 10 fix 1 all nve thermo 10 timestep 0.001 #dump 1 all custom 10 dump.gap id fx fy fz run 40 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.3 ghost atom cutoff = 4.3 binsize = 2.15, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair quip, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 2.689 | 2.689 | 2.689 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10412.677 0 -10412.677 -107490.01 10 173.98393 -10414.096 0 -10412.679 -91270.969 20 417.38493 -10416.08 0 -10412.681 -42816.133 30 434.34789 -10416.217 0 -10412.68 2459.83 40 423.05899 -10416.124 0 -10412.679 22936.209 Loop time of 1.83555 on 1 procs for 40 steps with 64 atoms Performance: 1.883 ns/day, 12.747 hours/ns, 21.792 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8349 | 1.8349 | 1.8349 | 0.0 | 99.96 Neigh | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Comm | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.00 Other | | 0.0001223 | | | 0.01 Nlocal: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 303 ave 303 max 303 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: 1080 ave 1080 max 1080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1080 Ave neighs/atom = 16.875 Neighbor list builds = 2 Dangerous builds = 0 Total wall time: 0:00:01 examples/USER/quip/log.24Jul17.gap.g++.4 0 → 100644 +76 −0 Original line number Diff line number Diff line LAMMPS (24 Jul 2017) using 1 OpenMP thread(s) per MPI task # Test of GAP potential for Si system units metal boundary p p p atom_style atomic read_data data_gap orthogonal box = (0 0 0) to (10.9685 10.9685 10.9685) 1 by 2 by 2 MPI processor grid reading atoms ... 64 atoms pair_style quip pair_coeff * * gap_example.xml "Potential xml_label=GAP_2015_2_20_0_10_54_35_765" 14 neighbor 0.3 bin neigh_modify delay 10 fix 1 all nve thermo 10 timestep 0.001 #dump 1 all custom 10 dump.gap id fx fy fz run 40 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.3 ghost atom cutoff = 4.3 binsize = 2.15, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair quip, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 2.685 | 2.779 | 3.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10412.677 0 -10412.677 -107490.01 10 173.98393 -10414.096 0 -10412.679 -91270.969 20 417.38493 -10416.08 0 -10412.681 -42816.133 30 434.34789 -10416.217 0 -10412.68 2459.83 40 423.05899 -10416.124 0 -10412.679 22936.209 Loop time of 0.837345 on 4 procs for 40 steps with 64 atoms Performance: 4.127 ns/day, 5.815 hours/ns, 47.770 timesteps/s 96.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73144 | 0.79214 | 0.83586 | 4.3 | 94.60 Neigh | 5.7936e-05 | 6.5327e-05 | 7.1049e-05 | 0.0 | 0.01 Comm | 0.00085807 | 0.044631 | 0.10532 | 18.0 | 5.33 Output | 0.00013208 | 0.00013494 | 0.00013733 | 0.0 | 0.02 Modify | 6.0558e-05 | 7.8678e-05 | 9.5129e-05 | 0.0 | 0.01 Other | | 0.0002971 | | | 0.04 Nlocal: 16 ave 18 max 14 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 174 ave 182 max 167 min Histogram: 1 0 0 0 2 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 270 ave 294 max 237 min Histogram: 1 0 0 0 1 0 0 0 1 1 Total # of neighbors = 1080 Ave neighs/atom = 16.875 Neighbor list builds = 2 Dangerous builds = 0 Total wall time: 0:00:00 Loading
examples/USER/quip/log.24Jul17.gap.g++.1 0 → 100644 +76 −0 Original line number Diff line number Diff line LAMMPS (24 Jul 2017) using 1 OpenMP thread(s) per MPI task # Test of GAP potential for Si system units metal boundary p p p atom_style atomic read_data data_gap orthogonal box = (0 0 0) to (10.9685 10.9685 10.9685) 1 by 1 by 1 MPI processor grid reading atoms ... 64 atoms pair_style quip pair_coeff * * gap_example.xml "Potential xml_label=GAP_2015_2_20_0_10_54_35_765" 14 neighbor 0.3 bin neigh_modify delay 10 fix 1 all nve thermo 10 timestep 0.001 #dump 1 all custom 10 dump.gap id fx fy fz run 40 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.3 ghost atom cutoff = 4.3 binsize = 2.15, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair quip, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 2.689 | 2.689 | 2.689 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10412.677 0 -10412.677 -107490.01 10 173.98393 -10414.096 0 -10412.679 -91270.969 20 417.38493 -10416.08 0 -10412.681 -42816.133 30 434.34789 -10416.217 0 -10412.68 2459.83 40 423.05899 -10416.124 0 -10412.679 22936.209 Loop time of 1.83555 on 1 procs for 40 steps with 64 atoms Performance: 1.883 ns/day, 12.747 hours/ns, 21.792 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8349 | 1.8349 | 1.8349 | 0.0 | 99.96 Neigh | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Comm | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.00 Other | | 0.0001223 | | | 0.01 Nlocal: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 303 ave 303 max 303 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: 1080 ave 1080 max 1080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1080 Ave neighs/atom = 16.875 Neighbor list builds = 2 Dangerous builds = 0 Total wall time: 0:00:01
examples/USER/quip/log.24Jul17.gap.g++.4 0 → 100644 +76 −0 Original line number Diff line number Diff line LAMMPS (24 Jul 2017) using 1 OpenMP thread(s) per MPI task # Test of GAP potential for Si system units metal boundary p p p atom_style atomic read_data data_gap orthogonal box = (0 0 0) to (10.9685 10.9685 10.9685) 1 by 2 by 2 MPI processor grid reading atoms ... 64 atoms pair_style quip pair_coeff * * gap_example.xml "Potential xml_label=GAP_2015_2_20_0_10_54_35_765" 14 neighbor 0.3 bin neigh_modify delay 10 fix 1 all nve thermo 10 timestep 0.001 #dump 1 all custom 10 dump.gap id fx fy fz run 40 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.3 ghost atom cutoff = 4.3 binsize = 2.15, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair quip, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 2.685 | 2.779 | 3.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10412.677 0 -10412.677 -107490.01 10 173.98393 -10414.096 0 -10412.679 -91270.969 20 417.38493 -10416.08 0 -10412.681 -42816.133 30 434.34789 -10416.217 0 -10412.68 2459.83 40 423.05899 -10416.124 0 -10412.679 22936.209 Loop time of 0.837345 on 4 procs for 40 steps with 64 atoms Performance: 4.127 ns/day, 5.815 hours/ns, 47.770 timesteps/s 96.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73144 | 0.79214 | 0.83586 | 4.3 | 94.60 Neigh | 5.7936e-05 | 6.5327e-05 | 7.1049e-05 | 0.0 | 0.01 Comm | 0.00085807 | 0.044631 | 0.10532 | 18.0 | 5.33 Output | 0.00013208 | 0.00013494 | 0.00013733 | 0.0 | 0.02 Modify | 6.0558e-05 | 7.8678e-05 | 9.5129e-05 | 0.0 | 0.01 Other | | 0.0002971 | | | 0.04 Nlocal: 16 ave 18 max 14 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 174 ave 182 max 167 min Histogram: 1 0 0 0 2 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 270 ave 294 max 237 min Histogram: 1 0 0 0 1 0 0 0 1 1 Total # of neighbors = 1080 Ave neighs/atom = 16.875 Neighbor list builds = 2 Dangerous builds = 0 Total wall time: 0:00:00
