Loading examples/python/log.4May2017.pair_python_hybrid.g++.1→examples/python/log.4May17.pair_python_hybrid.g++.1 +0 −0 File moved. View file examples/python/log.4May2017.pair_python_hybrid.g++.4→examples/python/log.4May17.pair_python_hybrid.g++.4 +0 −0 File moved. View file examples/python/log.4May2017.pair_python_melt.g++.1→examples/python/log.4May17.pair_python_melt.g++.1 +0 −0 File moved. View file examples/python/log.4May2017.pair_python_melt.g++.4→examples/python/log.4May17.pair_python_melt.g++.4 +0 −0 File moved. View file examples/python/log.4May17.pair_python_spce.g++.1 0 → 100644 +123 −0 Original line number Diff line number Diff line LAMMPS (4 May 2017) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) using 1 OpenMP thread(s) per MPI task units real atom_style full read_data data.spce orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736) 1 by 1 by 1 MPI processor grid reading atoms ... 4500 atoms scanning bonds ... 2 = max bonds/atom scanning angles ... 1 = max angles/atom reading bonds ... 3000 bonds reading angles ... 1500 angles 2 = max # of 1-2 neighbors 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors pair_style hybrid/overlay python 12.0 coul/long 12.0 kspace_style pppm 1.0e-6 pair_coeff * * coul/long pair_coeff * * python potentials.LJCutSPCE OW NULL bond_style harmonic angle_style harmonic dihedral_style none improper_style none bond_coeff 1 1000.00 1.000 angle_coeff 1 100.0 109.47 special_bonds lj/coul 0.0 0.0 1.0 2 = max # of 1-2 neighbors 1 = max # of 1-3 neighbors 2 = max # of special neighbors neighbor 2.0 bin fix 1 all shake 0.0001 20 0 b 1 a 1 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 1500 = # of frozen angles fix 2 all nvt temp 300.0 300.0 100.0 thermo 10 run 100 PPPM initialization ... WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) G vector (1/distance) = 0.279652 grid = 40 40 40 stencil order = 5 estimated absolute RMS force accuracy = 0.000394674 estimated relative force accuracy = 1.18855e-06 using double precision FFTs 3d grid and FFT values/proc = 103823 64000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 6 6 6 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair python, perpetual, skip from (2) attributes: half, newton on pair build: skip stencil: none bin: none (2) pair coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 41.05 | 41.05 | 41.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16692.369 0 -16692.369 -1289.222 10 120.56861 -17769.719 0 -16691.902 -4082.7098 20 136.08014 -17884.591 0 -16668.109 -5140.7824 30 136.97316 -17874.351 0 -16649.887 -5351.3571 40 153.37285 -18001.493 0 -16630.424 -5227.0601 50 167.70414 -18105.435 0 -16606.252 -4473.2089 60 163.08253 -18037.29 0 -16579.422 -3295.8963 70 169.60395 -18067.078 0 -16550.912 -2615.7026 80 182.94811 -18155.978 0 -16520.523 -2393.3156 90 191.29902 -18197.887 0 -16487.779 -2242.7104 100 194.70949 -18195.021 0 -16454.425 -1955.2916 Loop time of 63.3145 on 1 procs for 100 steps with 4500 atoms Performance: 0.136 ns/day, 175.874 hours/ns, 1.579 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.815 | 61.815 | 61.815 | 0.0 | 97.63 Bond | 0.000132 | 0.000132 | 0.000132 | 0.0 | 0.00 Kspace | 1.2226 | 1.2226 | 1.2226 | 0.0 | 1.93 Neigh | 0.21684 | 0.21684 | 0.21684 | 0.0 | 0.34 Comm | 0.015175 | 0.015175 | 0.015175 | 0.0 | 0.02 Output | 0.000405 | 0.000405 | 0.000405 | 0.0 | 0.00 Modify | 0.040088 | 0.040088 | 0.040088 | 0.0 | 0.06 Other | | 0.003896 | | | 0.01 Nlocal: 4500 ave 4500 max 4500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21216 ave 21216 max 21216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.44594e+06 ave 1.44594e+06 max 1.44594e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1445935 Ave neighs/atom = 321.319 Ave special neighs/atom = 2 Neighbor list builds = 3 Dangerous builds = 0 Total wall time: 0:01:05 Loading
examples/python/log.4May2017.pair_python_hybrid.g++.1→examples/python/log.4May17.pair_python_hybrid.g++.1 +0 −0 File moved. View file
examples/python/log.4May2017.pair_python_hybrid.g++.4→examples/python/log.4May17.pair_python_hybrid.g++.4 +0 −0 File moved. View file
examples/python/log.4May2017.pair_python_melt.g++.1→examples/python/log.4May17.pair_python_melt.g++.1 +0 −0 File moved. View file
examples/python/log.4May2017.pair_python_melt.g++.4→examples/python/log.4May17.pair_python_melt.g++.4 +0 −0 File moved. View file
examples/python/log.4May17.pair_python_spce.g++.1 0 → 100644 +123 −0 Original line number Diff line number Diff line LAMMPS (4 May 2017) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) using 1 OpenMP thread(s) per MPI task units real atom_style full read_data data.spce orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736) 1 by 1 by 1 MPI processor grid reading atoms ... 4500 atoms scanning bonds ... 2 = max bonds/atom scanning angles ... 1 = max angles/atom reading bonds ... 3000 bonds reading angles ... 1500 angles 2 = max # of 1-2 neighbors 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors pair_style hybrid/overlay python 12.0 coul/long 12.0 kspace_style pppm 1.0e-6 pair_coeff * * coul/long pair_coeff * * python potentials.LJCutSPCE OW NULL bond_style harmonic angle_style harmonic dihedral_style none improper_style none bond_coeff 1 1000.00 1.000 angle_coeff 1 100.0 109.47 special_bonds lj/coul 0.0 0.0 1.0 2 = max # of 1-2 neighbors 1 = max # of 1-3 neighbors 2 = max # of special neighbors neighbor 2.0 bin fix 1 all shake 0.0001 20 0 b 1 a 1 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 1500 = # of frozen angles fix 2 all nvt temp 300.0 300.0 100.0 thermo 10 run 100 PPPM initialization ... WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) G vector (1/distance) = 0.279652 grid = 40 40 40 stencil order = 5 estimated absolute RMS force accuracy = 0.000394674 estimated relative force accuracy = 1.18855e-06 using double precision FFTs 3d grid and FFT values/proc = 103823 64000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 6 6 6 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair python, perpetual, skip from (2) attributes: half, newton on pair build: skip stencil: none bin: none (2) pair coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 41.05 | 41.05 | 41.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16692.369 0 -16692.369 -1289.222 10 120.56861 -17769.719 0 -16691.902 -4082.7098 20 136.08014 -17884.591 0 -16668.109 -5140.7824 30 136.97316 -17874.351 0 -16649.887 -5351.3571 40 153.37285 -18001.493 0 -16630.424 -5227.0601 50 167.70414 -18105.435 0 -16606.252 -4473.2089 60 163.08253 -18037.29 0 -16579.422 -3295.8963 70 169.60395 -18067.078 0 -16550.912 -2615.7026 80 182.94811 -18155.978 0 -16520.523 -2393.3156 90 191.29902 -18197.887 0 -16487.779 -2242.7104 100 194.70949 -18195.021 0 -16454.425 -1955.2916 Loop time of 63.3145 on 1 procs for 100 steps with 4500 atoms Performance: 0.136 ns/day, 175.874 hours/ns, 1.579 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.815 | 61.815 | 61.815 | 0.0 | 97.63 Bond | 0.000132 | 0.000132 | 0.000132 | 0.0 | 0.00 Kspace | 1.2226 | 1.2226 | 1.2226 | 0.0 | 1.93 Neigh | 0.21684 | 0.21684 | 0.21684 | 0.0 | 0.34 Comm | 0.015175 | 0.015175 | 0.015175 | 0.0 | 0.02 Output | 0.000405 | 0.000405 | 0.000405 | 0.0 | 0.00 Modify | 0.040088 | 0.040088 | 0.040088 | 0.0 | 0.06 Other | | 0.003896 | | | 0.01 Nlocal: 4500 ave 4500 max 4500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21216 ave 21216 max 21216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.44594e+06 ave 1.44594e+06 max 1.44594e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1445935 Ave neighs/atom = 321.319 Ave special neighs/atom = 2 Neighbor list builds = 3 Dangerous builds = 0 Total wall time: 0:01:05
