LAMMPS (24 Dec 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 = 4.1768978 4.1768978 4.1768978 Created orthogonal box = (0.0000000 -47.260381 0.0000000) to (20.462537 47.260381 7.2345992) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.8208456 5.9070255 7.2345992 Created 396 atoms create_atoms CPU = 0.000 seconds 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.8208456 5.9070255 7.2345992 Created 396 atoms create_atoms CPU = 0.000 seconds 396 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 7 29 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 25 atoms, new total = 767 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 7 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.506 | 4.506 | 4.506 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5500.6012 0 -5500.6012 33230.52 316 0 -5657.1088 0 -5657.1088 -4962.3131 Loop time of 7.33808 on 1 procs for 316 steps with 767 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5500.60118375313 -5657.10329637489 -5657.10883127253 Force two-norm initial, final = 92.574828 0.29386324 Force max component initial, final = 15.662036 0.11076850 Final line search alpha, max atom move = 1.0000000 0.11076850 Iterations, force evaluations = 316 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2943 | 7.2943 | 7.2943 | 0.0 | 99.40 Neigh | 0.019855 | 0.019855 | 0.019855 | 0.0 | 0.27 Comm | 0.012148 | 0.012148 | 0.012148 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01181 | | | 0.16 Nlocal: 767.000 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3296.00 ave 3296 max 3296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47860.0 ave 47860 max 47860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47860 Ave neighs/atom = 62.398957 Neighbor list builds = 11 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.508 | 4.508 | 4.508 Mbytes Step Temp E_pair E_mol TotEng Press Volume 316 0 -5657.1088 0 -5657.1088 -4962.3131 13992.688 327 0 -5658.7726 0 -5658.7726 -5514.2603 13994.762 Loop time of 0.170717 on 1 procs for 11 steps with 767 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 = -5657.10883127256 -5658.77133392942 -5658.7725637466 Force two-norm initial, final = 233.13264 1.1528819 Force max component initial, final = 174.44019 0.25394401 Final line search alpha, max atom move = 0.00022400146 5.6883830e-05 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16933 | 0.16933 | 0.16933 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002638 | 0.0002638 | 0.0002638 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00112 | | | 0.66 Nlocal: 767.000 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3293.00 ave 3293 max 3293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47818.0 ave 47818 max 47818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47818 Ave neighs/atom = 62.344198 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 7 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.645 | 4.645 | 4.645 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5658.7726 0 -5658.7726 -5514.2603 Loop time of 2.00002e-06 on 1 procs for 0 steps with 767 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 767.000 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3283.00 ave 3283 max 3283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47942.0 ave 47942 max 47942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47942 Ave neighs/atom = 62.505867 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) = 4.645 | 4.645 | 4.645 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 -5658.7726 -5658.7726 20.25873 94.520762 7.3084635 -5514.2603 -5514.2603 2.2222215 -16515.634 -29.369355 2.5526074 2271.3032 Loop time of 2.40002e-06 on 1 procs for 0 steps with 767 atoms 166.7% 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 | | 2.4e-06 | | |100.00 Nlocal: 767.000 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3283.00 ave 3283 max 3283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23971.0 ave 23971 max 23971 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47942.0 ave 47942 max 47942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47942 Ave neighs/atom = 62.505867 Neighbor list builds = 0 Dangerous builds = 0 767 -5658.7725637466 eV 2.55260736471929 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07