LAMMPS (13 Apr 2017) units real atom_style full pair_style zero 10.0 read_data data.meoh orthogonal box = (-20.6917 -20.6917 -20.6917) to (20.6917 20.6917 20.6917) 1 by 1 by 1 MPI processor grid reading atoms ... 1000 atoms 0 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors pair_coeff * * thermo 1 thermo_style custom step # Test 1a: range finder functionality fix 1 all mscg 1 range on rerun dump.meoh first 0 last 4500 every 250 dump x y z fx fy fz Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair zero, 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) = 5.794 | 5.794 | 5.794 Mbytes Step 0 250 500 750 1000 1250 1500 1750 2000 2250 2500 2750 3000 3250 3500 3750 4000 4250 4500 Loop time of 0.581537 on 1 procs for 19 steps with 1000 atoms Performance: 2.823 ns/day, 8.502 hours/ns, 32.672 timesteps/s 99.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5815 | | |100.00 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2934 ave 2934 max 2934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50654 ave 50654 max 50654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50654 Ave neighs/atom = 50.654 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 print "TEST_1a mscg range finder" TEST_1a mscg range finder unfix 1 # Test 1b: force matching functionality fix 1 all mscg 1 rerun dump.meoh first 0 last 4500 every 250 dump x y z fx fy fz Per MPI rank memory allocation (min/avg/max) = 5.794 | 5.794 | 5.794 Mbytes Step 0 250 500 750 1000 1250 1500 1750 2000 2250 2500 2750 3000 3250 3500 3750 4000 4250 4500 Loop time of 0.841917 on 1 procs for 19 steps with 1000 atoms Performance: 1.950 ns/day, 12.309 hours/ns, 22.568 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8419 | | |100.00 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2934 ave 2934 max 2934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50654 ave 50654 max 50654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50654 Ave neighs/atom = 50.654 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 print "TEST_1b mscg force matching" TEST_1b mscg force matching print TEST_DONE TEST_DONE Total wall time: 0:00:01