LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.03207 4.03207 4.03207 Created orthogonal box = (0 -63.5012 0) to (38.8839 63.5012 9.87652) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2716 6.14489 6.58435 Created 1492 atoms create_atoms CPU = 0.000684977 secs 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2716 6.14489 6.58435 Created 1492 atoms create_atoms CPU = 0.000559092 secs 1492 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 11 34 3 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2962 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 11 34 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.104 | 6.104 | 6.104 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9872.3977 0 -9872.3977 4606.8077 46 0 -9935.0932 0 -9935.0932 -1036.2159 Loop time of 0.52105 on 1 procs for 46 steps with 2962 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9872.39774269 -9935.08439822 -9935.09317167 Force two-norm initial, final = 52.8239 0.264422 Force max component initial, final = 9.07565 0.116559 Final line search alpha, max atom move = 1 0.116559 Iterations, force evaluations = 46 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49077 | 0.49077 | 0.49077 | 0.0 | 94.19 Neigh | 0.019989 | 0.019989 | 0.019989 | 0.0 | 3.84 Comm | 0.0048132 | 0.0048132 | 0.0048132 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00548 | | | 1.05 Nlocal: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8966 ave 8966 max 8966 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: 390164 ave 390164 max 390164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390164 Ave neighs/atom = 131.723 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.104 | 6.104 | 6.104 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -9935.0932 0 -9935.0932 -1036.2159 48773.71 48 0 -9935.1211 0 -9935.1211 -247.09489 48726.278 Loop time of 0.038497 on 1 procs for 2 steps with 2962 atoms 103.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9935.09317167 -9935.11620041 -9935.12113998 Force two-norm initial, final = 45.9047 0.276231 Force max component initial, final = 44.8608 0.114337 Final line search alpha, max atom move = 6.95008e-05 7.94648e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037127 | 0.037127 | 0.037127 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00109 | | | 2.83 Nlocal: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8966 ave 8966 max 8966 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: 390188 ave 390188 max 390188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390188 Ave neighs/atom = 131.731 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 11 34 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.241 | 6.241 | 6.241 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9935.1211 0 -9935.1211 -247.09489 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2962 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 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 | | 9.537e-07 | | |100.00 Nlocal: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8966 ave 8966 max 8966 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: 390240 ave 390240 max 390240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390240 Ave neighs/atom = 131.749 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.241 | 6.241 | 6.241 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -9935.1211 -9935.1211 38.897498 127.00237 9.8634701 -247.09489 -247.09489 0.4130459 -744.18148 2.4837578 2.5741548 1554.7158 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2962 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 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 | | 9.537e-07 | | |100.00 Nlocal: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8966 ave 8966 max 8966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195120 ave 195120 max 195120 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 390240 ave 390240 max 390240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390240 Ave neighs/atom = 131.749 Neighbor list builds = 0 Dangerous builds = 0 2962 -9935.12113998021 eV 2.57415484666935 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00