LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.62843 3.62843 3.62843 Created orthogonal box = (0 -36.2879 0) to (3.62843 36.2879 3.62843) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.62843 3.62843 3.62843 Created 42 atoms create_atoms CPU = 0.000110149 secs 42 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.62843 3.62843 3.62843 Created 42 atoms create_atoms CPU = 3.09944e-05 secs 42 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 1 20 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 84 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 1 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.433 | 4.433 | 4.433 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -281.63622 0 -281.63622 383690.36 34 0 -351.80148 0 -351.80148 51791.596 Loop time of 0.013783 on 1 procs for 34 steps with 84 atoms 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -281.636220843 -351.801212126 -351.801482292 Force two-norm initial, final = 61.1515 0.0558328 Force max component initial, final = 15.6757 0.0120106 Final line search alpha, max atom move = 1 0.0120106 Iterations, force evaluations = 34 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012851 | 0.012851 | 0.012851 | 0.0 | 93.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 5.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002134 | | | 1.55 Nlocal: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2776 ave 2776 max 2776 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: 12720 ave 12720 max 12720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12720 Ave neighs/atom = 151.429 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.433 | 4.433 | 4.433 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -351.80148 0 -351.80148 51791.596 955.49701 60 0 -352.63924 0 -352.63924 -7980.4283 1003.0245 Loop time of 0.00837302 on 1 procs for 26 steps with 84 atoms 119.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -351.801482292 -352.639186256 -352.639244934 Force two-norm initial, final = 49.6845 0.0189007 Force max component initial, final = 35.1322 0.00868289 Final line search alpha, max atom move = 1 0.00868289 Iterations, force evaluations = 26 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0071588 | 0.0071588 | 0.0071588 | 0.0 | 85.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 4.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008535 | | | 10.19 Nlocal: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2666 ave 2666 max 2666 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: 13104 ave 13104 max 13104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13104 Ave neighs/atom = 156 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 1 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.57 | 4.57 | 4.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -352.63924 0 -352.63924 -7980.4283 Loop time of 9.53674e-07 on 1 procs for 0 steps with 84 atoms 0.0% 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: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2666 ave 2666 max 2666 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: 12432 ave 12432 max 12432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12432 Ave neighs/atom = 148 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) = 4.57 | 4.57 | 4.57 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 -352.63924 -352.63924 3.717575 72.575838 3.717575 -7980.4283 -7980.4283 -14.210329 -23912.864 -14.210329 2.5341955 0.0011167385 Loop time of 9.53674e-07 on 1 procs for 0 steps with 84 atoms 0.0% 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: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2666 ave 2666 max 2666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6216 ave 6216 max 6216 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12432 ave 12432 max 12432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12432 Ave neighs/atom = 148 Neighbor list builds = 0 Dangerous builds = 0 84 -352.639224907162 eV 2.53419550411465 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00