diff --git a/examples/USER/quip/log.24Jul17.gap.g++.1 b/examples/USER/quip/log.24Jul17.gap.g++.1 new file mode 100644 index 000000000..348f2ae0c --- /dev/null +++ b/examples/USER/quip/log.24Jul17.gap.g++.1 @@ -0,0 +1,76 @@ +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 diff --git a/examples/USER/quip/log.24Jul17.gap.g++.4 b/examples/USER/quip/log.24Jul17.gap.g++.4 new file mode 100644 index 000000000..a8127148b --- /dev/null +++ b/examples/USER/quip/log.24Jul17.gap.g++.4 @@ -0,0 +1,76 @@ +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