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 = 3.64065 3.64065 3.64065 Created orthogonal box = (0 -58.7073 0) to (29.3518 58.7073 3.64065) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.96723 4.96723 3.64065 Created 521 atoms create_atoms CPU = 0.000471115 secs 521 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.96723 4.96723 3.64065 Created 521 atoms create_atoms CPU = 0.000307083 secs 521 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1146) 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 = 7 25 1 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 6 atoms, new total = 1036 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 = 7 25 1 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) = 5.851 | 5.851 | 5.851 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3367.5339 0 -3367.5339 4885.6232 51 0 -3381.7625 0 -3381.7625 -485.68887 Loop time of 2.1216 on 1 procs for 51 steps with 1036 atoms 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3367.53389804 -3381.75920105 -3381.76247349 Force two-norm initial, final = 16.34 0.151632 Force max component initial, final = 5.80761 0.0132843 Final line search alpha, max atom move = 1 0.0132843 Iterations, force evaluations = 51 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1067 | 2.1067 | 2.1067 | 0.0 | 99.30 Neigh | 0.0069699 | 0.0069699 | 0.0069699 | 0.0 | 0.33 Comm | 0.00565 | 0.00565 | 0.00565 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002245 | | | 0.11 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10892 ave 10892 max 10892 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: 329270 ave 329270 max 329270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329270 Ave neighs/atom = 317.828 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.851 | 5.851 | 5.851 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -3381.7625 0 -3381.7625 -485.68887 12546.877 53 0 -3381.7713 0 -3381.7713 702.44041 12536.618 Loop time of 0.0812869 on 1 procs for 2 steps with 1036 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 = -3381.76247349 -3381.76943101 -3381.77130172 Force two-norm initial, final = 18.2142 0.167066 Force max component initial, final = 16.8538 0.0592978 Final line search alpha, max atom move = 0.000262727 1.55791e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0804 | 0.0804 | 0.0804 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006309 | | | 0.78 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10916 ave 10916 max 10916 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: 329180 ave 329180 max 329180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329180 Ave neighs/atom = 317.741 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 = 7 25 1 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) = 5.989 | 5.989 | 5.989 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3381.7713 0 -3381.7713 702.44041 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1036 atoms 314.6% 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: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10916 ave 10916 max 10916 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: 329194 ave 329194 max 329194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329194 Ave neighs/atom = 317.755 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) = 5.989 | 5.989 | 5.989 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 -3381.7713 -3381.7713 29.316395 117.41459 3.6420655 702.44041 702.44041 7.5690995 2097.0778 2.6742893 2.2484053 383.66247 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1036 atoms 251.7% 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 | | 1.192e-06 | | |100.00 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10916 ave 10916 max 10916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164597 ave 164597 max 164597 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 329194 ave 329194 max 329194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329194 Ave neighs/atom = 317.755 Neighbor list builds = 0 Dangerous builds = 0 1036 -3381.77130172017 eV 2.24840532986464 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02