LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -38.8585 0) to (22.4328 38.8585 6.30308) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90338 5.45331 6.30308 Created 458 atoms create_atoms CPU = 0.000651121 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.90338 5.45331 6.30308 Created 458 atoms create_atoms CPU = 0.000507832 secs 458 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 5 17 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 900 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 5 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 5.436 | 5.436 | 5.436 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2925.4768 0 -2925.4768 -1682.693 31 0 -2936.9386 0 -2936.9386 -9639.6209 Loop time of 0.46183 on 1 procs for 31 steps with 900 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 = -2925.47677401 -2936.9358343 -2936.93864884 Force two-norm initial, final = 21.7267 0.135563 Force max component initial, final = 8.89611 0.0130553 Final line search alpha, max atom move = 1 0.0130553 Iterations, force evaluations = 31 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44998 | 0.44998 | 0.44998 | 0.0 | 97.43 Neigh | 0.0075538 | 0.0075538 | 0.0075538 | 0.0 | 1.64 Comm | 0.0029104 | 0.0029104 | 0.0029104 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00139 | | | 0.30 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 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: 284536 ave 284536 max 284536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284536 Ave neighs/atom = 316.151 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.438 | 5.438 | 5.438 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -2936.9386 0 -2936.9386 -9639.6209 10988.869 34 0 -2937.0448 0 -2937.0448 -3339.6884 10941.781 Loop time of 0.041183 on 1 procs for 3 steps with 900 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2936.93864884 -2937.04245769 -2937.04481876 Force two-norm initial, final = 69.9807 2.36698 Force max component initial, final = 52.5009 2.17826 Final line search alpha, max atom move = 0.000108243 0.000235783 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040304 | 0.040304 | 0.040304 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006464 | | | 1.57 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 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: 284436 ave 284436 max 284436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284436 Ave neighs/atom = 316.04 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 5 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 5.576 | 5.576 | 5.576 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2937.0448 0 -2937.0448 -3339.6884 Loop time of 9.53674e-07 on 1 procs for 0 steps with 900 atoms 209.7% 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7440 ave 7440 max 7440 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: 284596 ave 284596 max 284596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284596 Ave neighs/atom = 316.218 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) = 5.576 | 5.576 | 5.576 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 -2937.0448 -2937.0448 22.378196 77.71692 6.2914013 -3339.6884 -3339.6884 -133.1276 -10204.304 318.36603 2.3084543 524.29099 Loop time of 9.53674e-07 on 1 procs for 0 steps with 900 atoms 209.7% 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7440 ave 7440 max 7440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142298 ave 142298 max 142298 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284596 ave 284596 max 284596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284596 Ave neighs/atom = 316.218 Neighbor list builds = 0 Dangerous builds = 0 900 -2937.04481876335 eV 2.30845425225707 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00