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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -44.3595 0) to (36.2164 44.3595 8.96123) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.17377 5.12958 5.97415 Created 1184 atoms create_atoms CPU = 0.000342846 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.17377 5.12958 5.97415 Created 1184 atoms create_atoms CPU = 0.000258923 secs 1184 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 25 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 2320 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.986 | 5.986 | 5.986 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8948.2525 0 -8948.2525 -2350.2061 368 0 -9033.5046 0 -9033.5046 -71475.429 Loop time of 4.87687 on 1 procs for 368 steps with 2320 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8948.25247583 -9033.49746097 -9033.50457103 Force two-norm initial, final = 25.8787 0.244696 Force max component initial, final = 4.66789 0.0142111 Final line search alpha, max atom move = 1 0.0142111 Iterations, force evaluations = 368 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7778 | 4.7778 | 4.7778 | 0.0 | 97.97 Neigh | 0.027645 | 0.027645 | 0.027645 | 0.0 | 0.57 Comm | 0.036012 | 0.036012 | 0.036012 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03546 | | | 0.73 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7737 ave 7737 max 7737 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: 315004 ave 315004 max 315004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315004 Ave neighs/atom = 135.778 Neighbor list builds = 3 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 : 368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.988 | 5.988 | 5.988 Mbytes Step Temp E_pair E_mol TotEng Press Volume 368 0 -9033.5046 0 -9033.5046 -71475.429 28793.1 399 0 -9075.5372 0 -9075.5372 -1217.608 27237.699 Loop time of 0.243365 on 1 procs for 31 steps with 2320 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9033.50457103 -9075.53085982 -9075.53715196 Force two-norm initial, final = 2053.98 7.45885 Force max component initial, final = 1453.94 3.11254 Final line search alpha, max atom move = 5.97575e-05 0.000185998 Iterations, force evaluations = 31 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23464 | 0.23464 | 0.23464 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001545 | 0.001545 | 0.001545 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007179 | | | 2.95 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7745 ave 7745 max 7745 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: 315124 ave 315124 max 315124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315124 Ave neighs/atom = 135.829 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.127 | 6.127 | 6.127 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9075.5372 0 -9075.5372 -1217.608 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2320 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 | | 2.146e-06 | | |100.00 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7990 ave 7990 max 7990 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: 329592 ave 329592 max 329592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329592 Ave neighs/atom = 142.066 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) = 6.127 | 6.127 | 6.127 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 -9075.5372 -9075.5372 35.330139 88.718919 8.6897809 -1217.608 -1217.608 -178.6057 -3479.1547 4.9365076 2.2520038 8660.3276 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2320 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 | | 2.146e-06 | | |100.00 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7990 ave 7990 max 7990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164796 ave 164796 max 164796 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 329592 ave 329592 max 329592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329592 Ave neighs/atom = 142.066 Neighbor list builds = 0 Dangerous builds = 0 2320 -9075.53715195922 eV 2.25200381537826 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05