LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 Created orthogonal box = (0 -43.6177 0) to (14.5379 43.6177 4.03208) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.59149 5.59149 4.03208 Created 157 atoms create_atoms CPU = 0.00019598 secs 157 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.59149 5.59149 4.03208 Created 157 atoms create_atoms CPU = 6.79493e-05 secs 157 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 4 24 2 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 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 9 atoms, new total = 305 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 4 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 4.436 | 4.436 | 4.436 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1017.1184 0 -1017.1184 -2195.3702 203 0 -1021.2097 0 -1021.2097 -12790.977 Loop time of 0.360684 on 1 procs for 203 steps with 305 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 = -1017.11843751 -1021.20972136 -1021.20972136 Force two-norm initial, final = 6.64681 1.17074e-06 Force max component initial, final = 2.16496 3.07144e-07 Final line search alpha, max atom move = 1 3.07144e-07 Iterations, force evaluations = 203 397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3491 | 0.3491 | 0.3491 | 0.0 | 96.79 Neigh | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.28 Comm | 0.0071502 | 0.0071502 | 0.0071502 | 0.0 | 1.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003409 | | | 0.95 Nlocal: 305 ave 305 max 305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3345 ave 3345 max 3345 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: 32240 ave 32240 max 32240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32240 Ave neighs/atom = 105.705 Neighbor list builds = 1 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 : 203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.436 | 4.436 | 4.436 Mbytes Step Temp E_pair E_mol TotEng Press Volume 203 0 -1021.2097 0 -1021.2097 -12790.977 5113.5571 1203 0 -1021.4274 0 -1021.4274 -3189.5722 5050.9346 Loop time of 1.96502 on 1 procs for 1000 steps with 305 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1021.20972136 -1021.42744443 -1021.42744443 Force two-norm initial, final = 49.6973 3.42522e-05 Force max component initial, final = 36.9311 2.52704e-05 Final line search alpha, max atom move = 1 2.52704e-05 Iterations, force evaluations = 1000 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8097 | 1.8097 | 1.8097 | 0.0 | 92.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036515 | 0.036515 | 0.036515 | 0.0 | 1.86 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1188 | | | 6.04 Nlocal: 305 ave 305 max 305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3335 ave 3335 max 3335 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: 31802 ave 31802 max 31802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31802 Ave neighs/atom = 104.269 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 4 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 4.574 | 4.574 | 4.574 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1021.4274 0 -1021.4274 -3189.5722 Loop time of 9.53674e-07 on 1 procs for 0 steps with 305 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: 305 ave 305 max 305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 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: 35724 ave 35724 max 35724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35724 Ave neighs/atom = 117.128 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.574 | 4.574 | 4.574 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 -1021.4274 -1021.4274 14.444956 87.235354 4.0083256 -3189.5722 -3189.5722 0.0079646185 -9568.7319 0.0072769766 2.5926565 209.16105 Loop time of 9.53674e-07 on 1 procs for 0 steps with 305 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: 305 ave 305 max 305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17862 ave 17862 max 17862 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35724 ave 35724 max 35724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35724 Ave neighs/atom = 117.128 Neighbor list builds = 0 Dangerous builds = 0 305 -1021.42744443162 eV 2.5926564578617 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02