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 = 3.52264 3.52264 3.52264 Created orthogonal box = (0 -45.1154 0) to (22.5559 45.1154 3.52264) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9513 4.9513 3.52264 Created 330 atoms create_atoms CPU = 0.000594139 secs 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9513 4.9513 3.52264 Created 330 atoms create_atoms CPU = 0.000384092 secs 330 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 4 16 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 11.7548 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 655 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 4 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 6.215 | 6.215 | 6.215 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2698.1948 0 -2698.1948 32393.511 68 0 -2765.4097 0 -2765.4097 2495.0458 Loop time of 1.85131 on 1 procs for 68 steps with 655 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 = -2698.19475585 -2765.40710801 -2765.40971191 Force two-norm initial, final = 64.4645 0.231484 Force max component initial, final = 20.6138 0.0266282 Final line search alpha, max atom move = 0.683341 0.0181961 Iterations, force evaluations = 68 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8208 | 1.8208 | 1.8208 | 0.0 | 98.35 Neigh | 0.014169 | 0.014169 | 0.014169 | 0.0 | 0.77 Comm | 0.012672 | 0.012672 | 0.012672 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003699 | | | 0.20 Nlocal: 655 ave 655 max 655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12761 ave 12761 max 12761 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: 408202 ave 408202 max 408202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408202 Ave neighs/atom = 623.209 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.215 | 6.215 | 6.215 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -2765.4097 0 -2765.4097 2495.0458 7169.4108 74 0 -2765.5018 0 -2765.5018 -1397.2123 7184.3254 Loop time of 0.163337 on 1 procs for 6 steps with 655 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 = -2765.40971191 -2765.50175505 -2765.50176735 Force two-norm initial, final = 32.809 0.559549 Force max component initial, final = 31.5553 0.373083 Final line search alpha, max atom move = 0.00417873 0.00155901 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15965 | 0.15965 | 0.15965 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00269 | | | 1.65 Nlocal: 655 ave 655 max 655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12833 ave 12833 max 12833 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: 408226 ave 408226 max 408226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408226 Ave neighs/atom = 623.246 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 4 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 6.353 | 6.353 | 6.353 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2765.5018 0 -2765.5018 -1397.2123 Loop time of 2.14577e-06 on 1 procs for 0 steps with 655 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: 655 ave 655 max 655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12841 ave 12841 max 12841 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: 407952 ave 407952 max 407952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407952 Ave neighs/atom = 622.827 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) = 6.353 | 6.353 | 6.353 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 -2765.5018 -2765.5018 22.490897 90.230715 3.5401757 -1397.2123 -1397.2123 82.961488 -4325.7564 51.158003 2.2239648 137.82315 Loop time of 9.53674e-07 on 1 procs for 0 steps with 655 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: 655 ave 655 max 655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12841 ave 12841 max 12841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203976 ave 203976 max 203976 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 407952 ave 407952 max 407952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407952 Ave neighs/atom = 622.827 Neighbor list builds = 0 Dangerous builds = 0 655 -2765.50176734788 eV 2.22396476194439 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02