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 = 2.81696 2.81696 2.81696 Created orthogonal box = (0 -29.5473 0) to (36.1844 29.5473 6.9001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.60529 4.29738 4.60007 Created 666 atoms create_atoms CPU = 0.000455141 secs 666 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.60529 4.29738 4.60007 Created 666 atoms create_atoms CPU = 0.000311136 secs 666 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 = 10 15 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 1296 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 = 10 15 2 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) = 5.483 | 5.483 | 5.483 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5076.1428 0 -5076.1428 1870.3247 149 0 -5186.677 0 -5186.677 59510.774 Loop time of 1.51698 on 1 procs for 149 steps with 1296 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 = -5076.14281344 -5186.67185916 -5186.67701065 Force two-norm initial, final = 69.2194 0.278099 Force max component initial, final = 13.9277 0.032826 Final line search alpha, max atom move = 1 0.032826 Iterations, force evaluations = 149 289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4764 | 1.4764 | 1.4764 | 0.0 | 97.33 Neigh | 0.019559 | 0.019559 | 0.019559 | 0.0 | 1.29 Comm | 0.013139 | 0.013139 | 0.013139 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007852 | | | 0.52 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6615 ave 6615 max 6615 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: 233328 ave 233328 max 233328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 233328 Ave neighs/atom = 180.037 Neighbor list builds = 3 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 : 149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step Temp E_pair E_mol TotEng Press Volume 149 0 -5186.677 0 -5186.677 59510.774 14754.528 214 0 -5207.3502 0 -5207.3502 16849.969 15176.778 Loop time of 0.368904 on 1 procs for 65 steps with 1296 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 = -5186.67701065 -5207.3497181 -5207.35024669 Force two-norm initial, final = 734.776 4.12412 Force max component initial, final = 723.147 2.62996 Final line search alpha, max atom move = 0.000785954 0.00206703 Iterations, force evaluations = 65 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35148 | 0.35148 | 0.35148 | 0.0 | 95.28 Neigh | 0.004848 | 0.004848 | 0.004848 | 0.0 | 1.31 Comm | 0.0028307 | 0.0028307 | 0.0028307 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009742 | | | 2.64 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6550 ave 6550 max 6550 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: 229548 ave 229548 max 229548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229548 Ave neighs/atom = 177.12 Neighbor list builds = 1 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 = 10 15 2 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) = 5.621 | 5.621 | 5.621 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5207.3502 0 -5207.3502 16849.969 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1296 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: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6576 ave 6576 max 6576 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: 227352 ave 227352 max 227352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227352 Ave neighs/atom = 175.426 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) = 5.621 | 5.621 | 5.621 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 -5207.3502 -5207.3502 37.795831 59.094591 6.7949763 16849.969 16849.969 290.00286 50482.813 -222.90707 2.2951011 4478.0944 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1296 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: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6576 ave 6576 max 6576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113676 ave 113676 max 113676 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227352 ave 227352 max 227352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227352 Ave neighs/atom = 175.426 Neighbor list builds = 0 Dangerous builds = 0 1296 -5207.35024669083 eV 2.29510114385474 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02