mirror of https://github.com/lammps/lammps.git
add reference outputs for QUIP/GAP example
This commit is contained in:
Axel Kohlmeyer
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841a92c7fa
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LAMMPS (24 Jul 2017)
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using 1 OpenMP thread(s) per MPI task
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# Test of GAP potential for Si system
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units metal
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boundary p p p
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atom_style atomic
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read_data data_gap
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orthogonal box = (0 0 0) to (10.9685 10.9685 10.9685)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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64 atoms
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pair_style quip
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pair_coeff * * gap_example.xml "Potential xml_label=GAP_2015_2_20_0_10_54_35_765" 14
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neighbor 0.3 bin
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neigh_modify delay 10
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fix 1 all nve
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thermo 10
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timestep 0.001
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#dump 1 all custom 10 dump.gap id fx fy fz
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run 40
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 4.3
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ghost atom cutoff = 4.3
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binsize = 2.15, bins = 6 6 6
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair quip, perpetual
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attributes: full, newton on
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pair build: full/bin/atomonly
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stencil: full/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 2.689 | 2.689 | 2.689 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -10412.677 0 -10412.677 -107490.01
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10 173.98393 -10414.096 0 -10412.679 -91270.969
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20 417.38493 -10416.08 0 -10412.681 -42816.133
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30 434.34789 -10416.217 0 -10412.68 2459.83
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40 423.05899 -10416.124 0 -10412.679 22936.209
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Loop time of 1.83555 on 1 procs for 40 steps with 64 atoms
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Performance: 1.883 ns/day, 12.747 hours/ns, 21.792 timesteps/s
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98.1% CPU use with 1 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 1.8349 | 1.8349 | 1.8349 | 0.0 | 99.96
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Neigh | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01
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Comm | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01
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Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01
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Modify | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.00
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Other | | 0.0001223 | | | 0.01
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Nlocal: 64 ave 64 max 64 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 303 ave 303 max 303 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 1080 ave 1080 max 1080 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1080
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Ave neighs/atom = 16.875
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Neighbor list builds = 2
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Dangerous builds = 0
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Total wall time: 0:00:01
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@ -0,0 +1,76 @@
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LAMMPS (24 Jul 2017)
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using 1 OpenMP thread(s) per MPI task
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# Test of GAP potential for Si system
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units metal
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boundary p p p
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atom_style atomic
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read_data data_gap
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orthogonal box = (0 0 0) to (10.9685 10.9685 10.9685)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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64 atoms
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pair_style quip
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pair_coeff * * gap_example.xml "Potential xml_label=GAP_2015_2_20_0_10_54_35_765" 14
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neighbor 0.3 bin
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neigh_modify delay 10
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fix 1 all nve
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thermo 10
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timestep 0.001
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#dump 1 all custom 10 dump.gap id fx fy fz
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run 40
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 4.3
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ghost atom cutoff = 4.3
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binsize = 2.15, bins = 6 6 6
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair quip, perpetual
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attributes: full, newton on
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pair build: full/bin/atomonly
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stencil: full/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 2.685 | 2.779 | 3.06 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -10412.677 0 -10412.677 -107490.01
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10 173.98393 -10414.096 0 -10412.679 -91270.969
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20 417.38493 -10416.08 0 -10412.681 -42816.133
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30 434.34789 -10416.217 0 -10412.68 2459.83
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40 423.05899 -10416.124 0 -10412.679 22936.209
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Loop time of 0.837345 on 4 procs for 40 steps with 64 atoms
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Performance: 4.127 ns/day, 5.815 hours/ns, 47.770 timesteps/s
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96.0% CPU use with 4 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.73144 | 0.79214 | 0.83586 | 4.3 | 94.60
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Neigh | 5.7936e-05 | 6.5327e-05 | 7.1049e-05 | 0.0 | 0.01
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Comm | 0.00085807 | 0.044631 | 0.10532 | 18.0 | 5.33
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Output | 0.00013208 | 0.00013494 | 0.00013733 | 0.0 | 0.02
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Modify | 6.0558e-05 | 7.8678e-05 | 9.5129e-05 | 0.0 | 0.01
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Other | | 0.0002971 | | | 0.04
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Nlocal: 16 ave 18 max 14 min
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Histogram: 1 0 1 0 0 0 0 1 0 1
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Nghost: 174 ave 182 max 167 min
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Histogram: 1 0 0 0 2 0 0 0 0 1
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 270 ave 294 max 237 min
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Histogram: 1 0 0 0 1 0 0 0 1 1
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Total # of neighbors = 1080
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Ave neighs/atom = 16.875
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Neighbor list builds = 2
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Dangerous builds = 0
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Total wall time: 0:00:00
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