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 = 3.65837 3.65837 3.65837 Created orthogonal box = (0 -38.0225 0) to (26.8834 38.0225 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.97409 4.92837 5.17371 Created 440 atoms create_atoms CPU = 0.00022006 secs 440 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.97409 4.92837 5.17371 Created 440 atoms create_atoms CPU = 0.000118017 secs 440 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 = 8 21 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 848 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 = 8 21 2 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) = 4.97 | 4.97 | 4.97 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3356.0783 0 -3356.0783 -2662.8111 300 0 -3408.2714 0 -3408.2714 -60018.992 Loop time of 1.34989 on 1 procs for 300 steps with 848 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 = -3356.07834874 -3408.26807973 -3408.27142271 Force two-norm initial, final = 23.5342 0.192742 Force max component initial, final = 4.63558 0.0201677 Final line search alpha, max atom move = 1 0.0201677 Iterations, force evaluations = 300 569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3057 | 1.3057 | 1.3057 | 0.0 | 96.73 Neigh | 0.014251 | 0.014251 | 0.014251 | 0.0 | 1.06 Comm | 0.018487 | 0.018487 | 0.018487 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01147 | | | 0.85 Nlocal: 848 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5142 ave 5142 max 5142 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: 114776 ave 114776 max 114776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114776 Ave neighs/atom = 135.349 Neighbor list builds = 5 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 : 300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.971 | 4.971 | 4.971 Mbytes Step Temp E_pair E_mol TotEng Press Volume 300 0 -3408.2714 0 -3408.2714 -60018.992 10576.869 329 0 -3421.6001 0 -3421.6001 4623.5992 10033.982 Loop time of 0.0992162 on 1 procs for 29 steps with 848 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3408.27142271 -3421.59833845 -3421.60007229 Force two-norm initial, final = 681.765 5.23318 Force max component initial, final = 492.872 2.7695 Final line search alpha, max atom move = 0.000198882 0.000550804 Iterations, force evaluations = 29 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094435 | 0.094435 | 0.094435 | 0.0 | 95.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003755 | | | 3.78 Nlocal: 848 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5144 ave 5144 max 5144 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: 114472 ave 114472 max 114472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114472 Ave neighs/atom = 134.991 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 = 8 21 2 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) = 5.108 | 5.108 | 5.108 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3421.6001 0 -3421.6001 4623.5992 Loop time of 9.53674e-07 on 1 procs for 0 steps with 848 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: 848 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5309 ave 5309 max 5309 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: 120336 ave 120336 max 120336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120336 Ave neighs/atom = 141.906 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) = 5.108 | 5.108 | 5.108 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 -3421.6001 -3421.6001 26.24743 76.045034 5.0270783 4623.5992 4623.5992 371.89615 13069.215 429.68644 2.2678791 1989.5381 Loop time of 9.53674e-07 on 1 procs for 0 steps with 848 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: 848 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5309 ave 5309 max 5309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60168 ave 60168 max 60168 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120336 ave 120336 max 120336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120336 Ave neighs/atom = 141.906 Neighbor list builds = 0 Dangerous builds = 0 848 -3421.60007229021 eV 2.26787913091961 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01