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 -42.6628 0) to (34.8311 42.6628 8.61847) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.97587 4.93338 5.74565 Created 1182 atoms create_atoms CPU = 0.000537157 secs 1182 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.97587 4.93338 5.74565 Created 1182 atoms create_atoms CPU = 0.000468016 secs 1182 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 = 9 22 3 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 36 atoms, new total = 2328 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 = 9 22 3 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) = 6.509 | 6.509 | 6.509 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9979.106 0 -9979.106 4546.9215 72 0 -10067.347 0 -10067.347 -10903.346 Loop time of 0.942802 on 1 procs for 72 steps with 2328 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 = -9979.10599943 -10067.3382914 -10067.3474024 Force two-norm initial, final = 105.419 0.29833 Force max component initial, final = 14.7696 0.0237614 Final line search alpha, max atom move = 1 0.0237614 Iterations, force evaluations = 72 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92144 | 0.92144 | 0.92144 | 0.0 | 97.73 Neigh | 0.0089359 | 0.0089359 | 0.0089359 | 0.0 | 0.95 Comm | 0.0056276 | 0.0056276 | 0.0056276 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0068 | | | 0.72 Nlocal: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 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: 461228 ave 461228 max 461228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461228 Ave neighs/atom = 198.122 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.509 | 6.509 | 6.509 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -10067.347 0 -10067.347 -10903.346 25613.942 75 0 -10067.618 0 -10067.618 -2967.0162 25516.64 Loop time of 0.039535 on 1 procs for 3 steps with 2328 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 = -10067.3474024 -10067.618162 -10067.6183403 Force two-norm initial, final = 203.131 0.48312 Force max component initial, final = 145.927 0.0920578 Final line search alpha, max atom move = 0.000431048 3.96814e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038402 | 0.038402 | 0.038402 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008938 | | | 2.26 Nlocal: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9124 ave 9124 max 9124 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: 461580 ave 461580 max 461580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461580 Ave neighs/atom = 198.273 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 = 9 22 3 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) = 6.645 | 6.645 | 6.645 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10067.618 0 -10067.618 -2967.0162 Loop time of 0 on 1 procs for 0 steps with 2328 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 | | 0 | | | 0.00 Nlocal: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9124 ave 9124 max 9124 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: 461682 ave 461682 max 461682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461682 Ave neighs/atom = 198.317 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) = 6.645 | 6.645 | 6.645 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 -10067.618 -10067.618 34.762593 85.325513 8.6026531 -2967.0162 -2967.0162 5.7688884 -8906.7804 -0.037205734 2.1960854 1235.851 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2328 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: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9124 ave 9124 max 9124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230841 ave 230841 max 230841 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 461682 ave 461682 max 461682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461682 Ave neighs/atom = 198.317 Neighbor list builds = 0 Dangerous builds = 0 2328 -10067.618340343 eV 2.19608542036053 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01