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 -68.6952 0) to (34.3458 68.6952 3.64065) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0168 5.0168 3.64065 Created 714 atoms create_atoms CPU = 0.000602007 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0168 5.0168 3.64065 Created 714 atoms create_atoms CPU = 0.000453949 secs 714 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 = 8 29 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 8 atoms, new total = 1420 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 = 8 29 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) = 10.24 | 10.24 | 10.24 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4621.5278 0 -4621.5278 4736.6815 30 0 -4638.8151 0 -4638.8151 109.05179 Loop time of 1.47187 on 1 procs for 30 steps with 1420 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4621.52779936 -4638.81084438 -4638.81507054 Force two-norm initial, final = 32.5146 0.167265 Force max component initial, final = 10.2335 0.0125772 Final line search alpha, max atom move = 1 0.0125772 Iterations, force evaluations = 30 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4552 | 1.4552 | 1.4552 | 0.0 | 98.87 Neigh | 0.010297 | 0.010297 | 0.010297 | 0.0 | 0.70 Comm | 0.0045552 | 0.0045552 | 0.0045552 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001836 | | | 0.12 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14937 ave 14937 max 14937 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: 451884 ave 451884 max 451884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 451884 Ave neighs/atom = 318.228 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.25 | 10.25 | 10.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -4638.8151 0 -4638.8151 109.05179 17179.415 31 0 -4638.8186 0 -4638.8186 946.30223 17169.474 Loop time of 0.0829909 on 1 procs for 1 steps with 1420 atoms 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4638.81507054 -4638.81507054 -4638.81859473 Force two-norm initial, final = 14.3783 5.72556 Force max component initial, final = 14.0744 5.59813 Final line search alpha, max atom move = 7.10509e-05 0.000397753 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082228 | 0.082228 | 0.082228 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005398 | | | 0.65 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14942 ave 14942 max 14942 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: 451844 ave 451844 max 451844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 451844 Ave neighs/atom = 318.2 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 = 8 29 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) = 9.76 | 9.76 | 9.76 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4638.8186 0 -4638.8186 946.30223 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1420 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: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14949 ave 14949 max 14949 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: 451860 ave 451860 max 451860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 451860 Ave neighs/atom = 318.211 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) = 9.76 | 9.76 | 9.76 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 -4638.8186 -4638.8186 34.32934 137.39042 3.6402824 946.30223 946.30223 -110.92989 2427.4965 522.34007 2.2568282 420.26686 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1420 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: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14949 ave 14949 max 14949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 225930 ave 225930 max 225930 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 451860 ave 451860 max 451860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 451860 Ave neighs/atom = 318.211 Neighbor list builds = 0 Dangerous builds = 0 1420 -4638.81859472647 eV 2.25682824559766 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01