a bunch refactoring changes in the python pair style and the examples
- make all python potential classes derived from LAMMPSPairPotential which contains shared functionality. We currently don't check for supported atom types. may want to add that again later. - keep track of skipped atom types in the C++ code. - add test against units setting. must set self.units='...' in constructor - make compute_force method consistent with Pair::single() in LAMMPS and return force/r instead of force. - rename potentials.py to py_pot.py - update test runs. some small tweaks.
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@ -1,5 +1,4 @@
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LAMMPS (4 May 2017)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
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using 1 OpenMP thread(s) per MPI task
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units real
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atom_style full
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@ -22,11 +21,11 @@ read_data data.spce
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1 = max # of 1-4 neighbors
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2 = max # of special neighbors
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pair_style hybrid/overlay python 12.0 coul/long 12.0
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pair_style hybrid/overlay coul/long 12.0 python 12.0
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kspace_style pppm 1.0e-6
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pair_coeff * * coul/long
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pair_coeff * * python potentials.LJCutSPCE OW NULL
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pair_coeff * * python py_pot.LJCutSPCE OW NULL
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bond_style harmonic
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angle_style harmonic
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@ -68,16 +67,16 @@ Neighbor list info ...
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ghost atom cutoff = 14
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binsize = 7, bins = 6 6 6
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair python, perpetual, skip from (2)
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attributes: half, newton on
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pair build: skip
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stencil: none
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bin: none
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(2) pair coul/long, perpetual
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(1) pair coul/long, perpetual
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attributes: half, newton on
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pair build: half/bin/newton
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stencil: half/bin/3d/newton
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bin: standard
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(2) pair python, perpetual, skip from (1)
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attributes: half, newton on
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pair build: skip
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stencil: none
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bin: none
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Per MPI rank memory allocation (min/avg/max) = 14.59 | 14.59 | 14.59 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0 -16692.369 0 -16692.369 -1289.222
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@ -91,33 +90,33 @@ Step Temp E_pair E_mol TotEng Press
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80 182.94811 -18155.978 0 -16520.523 -2393.3156
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90 191.29902 -18197.887 0 -16487.779 -2242.7104
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100 194.70949 -18195.021 0 -16454.425 -1955.2916
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Loop time of 29.6024 on 4 procs for 100 steps with 4500 atoms
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Loop time of 6.588 on 4 procs for 100 steps with 4500 atoms
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Performance: 0.292 ns/day, 82.229 hours/ns, 3.378 timesteps/s
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52.5% CPU use with 4 MPI tasks x 1 OpenMP threads
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Performance: 1.311 ns/day, 18.300 hours/ns, 15.179 timesteps/s
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98.4% 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 | 26.631 | 27.507 | 28.649 | 14.3 | 92.92
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Bond | 0.00021 | 0.00022675 | 0.000248 | 0.0 | 0.00
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Kspace | 0.72315 | 1.8708 | 2.7365 | 54.7 | 6.32
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Neigh | 0.10667 | 0.1067 | 0.10674 | 0.0 | 0.36
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Comm | 0.045357 | 0.054035 | 0.064607 | 3.6 | 0.18
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Output | 0.000424 | 0.00086625 | 0.002189 | 0.0 | 0.00
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Modify | 0.056602 | 0.056667 | 0.056763 | 0.0 | 0.19
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Other | | 0.006337 | | | 0.02
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Pair | 5.3756 | 5.5417 | 5.8745 | 8.3 | 84.12
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Bond | 0.0001049 | 0.00013965 | 0.0001812 | 0.0 | 0.00
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Kspace | 0.54765 | 0.87786 | 1.042 | 20.8 | 13.33
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Neigh | 0.072695 | 0.072884 | 0.072973 | 0.0 | 1.11
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Comm | 0.04138 | 0.043576 | 0.045475 | 0.7 | 0.66
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Output | 0.00041032 | 0.00043947 | 0.00052142 | 0.0 | 0.01
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Modify | 0.047381 | 0.047567 | 0.047745 | 0.1 | 0.72
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Other | | 0.003845 | | | 0.06
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Nlocal: 1125 ave 1154 max 1092 min
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Histogram: 1 0 0 0 1 0 0 1 0 1
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Nghost: 12256.2 ave 12296 max 12213 min
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Histogram: 1 0 1 0 0 0 0 0 1 1
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Neighs: 361484 ave 376583 max 347969 min
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Neighs: 650440 ave 678828 max 626375 min
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Histogram: 1 0 0 0 2 0 0 0 0 1
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Total # of neighbors = 1445935
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Ave neighs/atom = 321.319
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Total # of neighbors = 2601762
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Ave neighs/atom = 578.169
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Ave special neighs/atom = 2
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Neighbor list builds = 3
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Dangerous builds = 0
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Total wall time: 0:00:30
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Total wall time: 0:00:06
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