LAMMPS (24 Jan 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 = 3.6063 3.6063 3.6063 Created orthogonal box = (0 -40.3233 0) to (19.7525 40.3233 8.8336) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.26734 4.83836 5.88907 Created 612 atoms create_atoms CPU = 0.000798941 secs 612 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.26734 4.83836 5.88907 Created 612 atoms create_atoms CPU = 0.000550985 secs 612 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 14 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 1188 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 14 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 7.589 | 7.589 | 7.589 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4894.6133 0 -4894.6133 10031.54 63 0 -4949.6946 0 -4949.6946 -6594.7344 Loop time of 3.64549 on 1 procs for 63 steps with 1188 atoms 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4894.61326377 -4949.6902964 -4949.69459534 Force two-norm initial, final = 41.4948 0.2661 Force max component initial, final = 7.26192 0.0229354 Final line search alpha, max atom move = 1 0.0229354 Iterations, force evaluations = 63 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5763 | 3.5763 | 3.5763 | 0.0 | 98.10 Neigh | 0.051894 | 0.051894 | 0.051894 | 0.0 | 1.42 Comm | 0.01187 | 0.01187 | 0.01187 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005376 | | | 0.15 Nlocal: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11587 ave 11587 max 11587 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: 727632 ave 727632 max 727632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727632 Ave neighs/atom = 612.485 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.589 | 7.589 | 7.589 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -4949.6946 0 -4949.6946 -6594.7344 14071.701 66 0 -4949.7702 0 -4949.7702 -1888.397 14032.432 Loop time of 0.18657 on 1 procs for 3 steps with 1188 atoms 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4949.69459534 -4949.76999921 -4949.77018574 Force two-norm initial, final = 72.605 0.284482 Force max component initial, final = 61.7421 0.0485705 Final line search alpha, max atom move = 0.000454281 2.20647e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18438 | 0.18438 | 0.18438 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001591 | | | 0.85 Nlocal: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11577 ave 11577 max 11577 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: 728376 ave 728376 max 728376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728376 Ave neighs/atom = 613.111 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 14 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 7.727 | 7.727 | 7.727 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4949.7702 0 -4949.7702 -1888.397 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1188 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: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11587 ave 11587 max 11587 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: 730416 ave 730416 max 730416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730416 Ave neighs/atom = 614.828 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) = 7.727 | 7.727 | 7.727 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 -4949.7702 -4949.7702 19.734367 80.64659 8.8170586 -1888.397 -1888.397 -5.5405223 -5659.3676 -0.28284237 2.2603074 710.64192 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1188 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11587 ave 11587 max 11587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365208 ave 365208 max 365208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 730416 ave 730416 max 730416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 730416 Ave neighs/atom = 614.828 Neighbor list builds = 0 Dangerous builds = 0 1188 -4949.77018574445 eV 2.26030738228077 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04