LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -69.2105 0) to (34.6032 69.2105 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.21418 5.21418 4.05 Created 586 atoms create_atoms CPU = 0.000213146 secs 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.21418 5.21418 4.05 Created 586 atoms create_atoms CPU = 0.000105858 secs 586 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 8 32 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 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1156 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 8 32 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 5.461 | 5.461 | 5.461 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3867.7442 0 -3867.7442 -1810.6154 57 0 -3875.2282 0 -3875.2282 -4577.5153 Loop time of 0.553405 on 1 procs for 57 steps with 1156 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3867.74423514 -3875.22483307 -3875.22822065 Force two-norm initial, final = 8.11653 0.119532 Force max component initial, final = 2.03607 0.00854614 Final line search alpha, max atom move = 1 0.00854614 Iterations, force evaluations = 57 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53814 | 0.53814 | 0.53814 | 0.0 | 97.24 Neigh | 0.005173 | 0.005173 | 0.005173 | 0.0 | 0.93 Comm | 0.0068803 | 0.0068803 | 0.0068803 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003209 | | | 0.58 Nlocal: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9629 ave 9629 max 9629 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: 201208 ave 201208 max 201208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201208 Ave neighs/atom = 174.055 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.462 | 5.462 | 5.462 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -3875.2282 0 -3875.2282 -4577.5153 19398.73 61 0 -3875.3527 0 -3875.3527 -855.50026 19306.874 Loop time of 0.0411441 on 1 procs for 4 steps with 1156 atoms 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3875.22822065 -3875.35171729 -3875.35267963 Force two-norm initial, final = 72.0286 0.137285 Force max component initial, final = 55.6625 0.0138458 Final line search alpha, max atom move = 0.000341491 4.7282e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039527 | 0.039527 | 0.039527 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001173 | | | 2.85 Nlocal: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9629 ave 9629 max 9629 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: 201152 ave 201152 max 201152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201152 Ave neighs/atom = 174.007 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 8 32 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 5.6 | 5.6 | 5.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3875.3527 0 -3875.3527 -855.50026 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1156 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 | | 9.537e-07 | | |100.00 Nlocal: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9629 ave 9629 max 9629 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: 201304 ave 201304 max 201304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201304 Ave neighs/atom = 174.138 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) = 5.6 | 5.6 | 5.6 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 -3875.3527 -3875.3527 34.547758 138.42096 4.0372927 -855.50026 -855.50026 -0.92356452 -2565.9139 0.33670776 2.5349223 597.10101 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1156 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 | | 9.537e-07 | | |100.00 Nlocal: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9629 ave 9629 max 9629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100652 ave 100652 max 100652 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 201304 ave 201304 max 201304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201304 Ave neighs/atom = 174.138 Neighbor list builds = 0 Dangerous builds = 0 1156 -3863.94411385995 eV 2.53492232564346 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00