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 -77.4852 0) to (44.7338 77.4852 7.01481) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.60006 5.92752 7.01481 Created 1465 atoms create_atoms CPU = 0.000903845 secs 1465 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.60006 5.92752 7.01481 Created 1465 atoms create_atoms CPU = 0.000830889 secs 1465 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 11 38 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 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2904 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 11 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 6.598 | 6.598 | 6.598 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9715.2245 0 -9715.2245 -1010.5813 49 0 -9737.7369 0 -9737.7369 -3926.1844 Loop time of 0.819101 on 1 procs for 49 steps with 2904 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9715.22454601 -9737.72840093 -9737.73692016 Force two-norm initial, final = 17.357 0.228991 Force max component initial, final = 2.70486 0.0662185 Final line search alpha, max atom move = 1 0.0662185 Iterations, force evaluations = 49 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7835 | 0.7835 | 0.7835 | 0.0 | 95.65 Neigh | 0.021143 | 0.021143 | 0.021143 | 0.0 | 2.58 Comm | 0.0081146 | 0.0081146 | 0.0081146 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00634 | | | 0.77 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11734 ave 11734 max 11734 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: 405258 ave 405258 max 405258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405258 Ave neighs/atom = 139.552 Neighbor list builds = 2 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.598 | 6.598 | 6.598 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -9737.7369 0 -9737.7369 -3926.1844 48629.563 52 0 -9737.9559 0 -9737.9559 -764.68913 48433.811 Loop time of 0.032831 on 1 procs for 3 steps with 2904 atoms 121.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9737.73692016 -9737.95583001 -9737.9559282 Force two-norm initial, final = 153.452 0.325669 Force max component initial, final = 109.879 0.181125 Final line search alpha, max atom move = 0.000395112 7.15648e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031484 | 0.031484 | 0.031484 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001062 | | | 3.23 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11734 ave 11734 max 11734 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: 405212 ave 405212 max 405212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405212 Ave neighs/atom = 139.536 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 11 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 6.736 | 6.736 | 6.736 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9737.9559 0 -9737.9559 -764.68913 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2904 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: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11734 ave 11734 max 11734 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: 405306 ave 405306 max 405306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405306 Ave neighs/atom = 139.568 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) = 6.736 | 6.736 | 6.736 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 -9737.9559 -9737.9559 44.645096 154.9704 7.0004525 -764.68913 -764.68913 5.9797003 -2295.9361 -4.1109719 2.5948681 1170.5379 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2904 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 | | 1.907e-06 | | |100.00 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11734 ave 11734 max 11734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 202653 ave 202653 max 202653 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405306 ave 405306 max 405306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405306 Ave neighs/atom = 139.568 Neighbor list builds = 0 Dangerous builds = 0 2904 -9737.95592850127 eV 2.59486813466289 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01