LAMMPS (24 Jan 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 = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -63.6228 0) to (38.9584 63.6228 9.89544) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.28361 6.15666 6.59696 Created 1491 atoms create_atoms CPU = 0.00103617 secs 1491 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.28361 6.15666 6.59696 Created 1491 atoms create_atoms CPU = 0.000892162 secs 1491 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 7 22 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 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 2952 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 7 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 13.74 | 13.74 | 13.74 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8416.1792 0 -8416.1792 1872.0857 66 0 -8493.6136 0 -8493.6136 -4400.7879 Loop time of 3.42573 on 1 procs for 66 steps with 2952 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 = -8416.17917476 -8493.60658907 -8493.6135826 Force two-norm initial, final = 46.2336 0.256176 Force max component initial, final = 6.70537 0.0224174 Final line search alpha, max atom move = 1 0.0224174 Iterations, force evaluations = 66 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3775 | 3.3775 | 3.3775 | 0.0 | 98.59 Neigh | 0.025208 | 0.025208 | 0.025208 | 0.0 | 0.74 Comm | 0.014214 | 0.014214 | 0.014214 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008818 | | | 0.26 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16147 ave 16147 max 16147 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: 1.20705e+06 ave 1.20705e+06 max 1.20705e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207050 Ave neighs/atom = 408.892 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.74 | 13.74 | 13.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -8493.6136 0 -8493.6136 -4400.7879 49054.585 69 0 -8493.7568 0 -8493.7568 -2124.0317 48905.28 Loop time of 0.112894 on 1 procs for 3 steps with 2952 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 = -8493.6135826 -8493.75513548 -8493.75680278 Force two-norm initial, final = 121.832 2.03784 Force max component initial, final = 108.29 1.83388 Final line search alpha, max atom move = 0.000100728 0.000184722 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11123 | 0.11123 | 0.11123 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001216 | | | 1.08 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16187 ave 16187 max 16187 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: 1.15883e+06 ave 1.15883e+06 max 1.15883e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1158828 Ave neighs/atom = 392.557 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 7 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 13.25 | 13.25 | 13.25 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8493.7568 0 -8493.7568 -2124.0317 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2952 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16198 ave 16198 max 16198 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: 1.18091e+06 ave 1.18091e+06 max 1.18091e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1180914 Ave neighs/atom = 400.039 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) = 13.25 | 13.25 | 13.25 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 -8493.7568 -8493.7568 38.928245 127.2457 9.87297 -2124.0317 -2124.0317 60.032718 -6459.9121 27.78431 2.602068 1214.6767 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2952 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16198 ave 16198 max 16198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 590457 ave 590457 max 590457 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.18091e+06 ave 1.18091e+06 max 1.18091e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1180914 Ave neighs/atom = 400.039 Neighbor list builds = 0 Dangerous builds = 0 2952 -8493.75680277839 eV 2.60206802768527 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03