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 = 3.51847 3.51847 3.51847 Created orthogonal box = (0 -53.1313 0) to (37.567 53.1313 4.97587) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.93164 6.05843 4.97587 Created 915 atoms create_atoms CPU = 0.000939846 secs 915 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.93164 6.05843 4.97587 Created 915 atoms create_atoms CPU = 0.00079608 secs 915 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 27 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 15 atoms, new total = 1815 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.983 | 5.983 | 5.983 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7809.1141 0 -7809.1141 9554.3871 37 0 -7868.103 0 -7868.103 -5896.3297 Loop time of 0.499539 on 1 procs for 37 steps with 1815 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 = -7809.11413106 -7868.09509184 -7868.1029565 Force two-norm initial, final = 81.7343 0.309069 Force max component initial, final = 21.9263 0.110195 Final line search alpha, max atom move = 1 0.110195 Iterations, force evaluations = 37 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48657 | 0.48657 | 0.48657 | 0.0 | 97.40 Neigh | 0.006176 | 0.006176 | 0.006176 | 0.0 | 1.24 Comm | 0.0040605 | 0.0040605 | 0.0040605 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002733 | | | 0.55 Nlocal: 1815 ave 1815 max 1815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10113 ave 10113 max 10113 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: 360486 ave 360486 max 360486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360486 Ave neighs/atom = 198.615 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 : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.983 | 5.983 | 5.983 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -7868.103 0 -7868.103 -5896.3297 19863.551 39 0 -7868.16 0 -7868.16 -2057.0708 19823.418 Loop time of 0.02373 on 1 procs for 2 steps with 1815 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 = -7868.1029565 -7868.15993449 -7868.15999473 Force two-norm initial, final = 80.5366 0.93222 Force max component initial, final = 57.7944 0.858792 Final line search alpha, max atom move = 0.000486234 0.000417574 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023007 | 0.023007 | 0.023007 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000536 | | | 2.26 Nlocal: 1815 ave 1815 max 1815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10081 ave 10081 max 10081 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: 360826 ave 360826 max 360826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360826 Ave neighs/atom = 198.802 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.121 | 6.121 | 6.121 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7868.16 0 -7868.16 -2057.0708 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1815 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: 1815 ave 1815 max 1815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10081 ave 10081 max 10081 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: 360882 ave 360882 max 360882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360882 Ave neighs/atom = 198.833 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) = 6.121 | 6.121 | 6.121 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 -7868.16 -7868.16 37.530774 106.26264 4.9706182 -2057.0708 -2057.0708 69.342667 -6251.1096 10.55455 2.250376 611.5064 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1815 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: 1815 ave 1815 max 1815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10081 ave 10081 max 10081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180441 ave 180441 max 180441 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360882 ave 360882 max 360882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360882 Ave neighs/atom = 198.833 Neighbor list builds = 0 Dangerous builds = 0 1815 -7868.15999473196 eV 2.25037596566834 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00