LAMMPS (24 Jan 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 = 2.86385 2.86385 2.86385 Created orthogonal box = (0 -33.4008 0) to (16.699 33.4008 2.86385) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.92917 3.92917 2.86385 Created 137 atoms create_atoms CPU = 0.000416994 secs 137 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.92917 3.92917 2.86385 Created 137 atoms create_atoms CPU = 0.000173092 secs 137 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 3 12 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 269 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 3 12 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 4.904 | 4.904 | 4.904 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1081.8375 0 -1081.8375 23034.215 73 0 -1116.6223 0 -1116.6223 -9988.2103 Loop time of 0.816055 on 1 procs for 73 steps with 269 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 = -1081.83747336 -1116.62143763 -1116.6223321 Force two-norm initial, final = 70.119 0.129896 Force max component initial, final = 27.4857 0.0299177 Final line search alpha, max atom move = 1 0.0299177 Iterations, force evaluations = 73 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79569 | 0.79569 | 0.79569 | 0.0 | 97.50 Neigh | 0.0093238 | 0.0093238 | 0.0093238 | 0.0 | 1.14 Comm | 0.0088668 | 0.0088668 | 0.0088668 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002171 | | | 0.27 Nlocal: 269 ave 269 max 269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178 ave 8178 max 8178 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: 161670 ave 161670 max 161670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161670 Ave neighs/atom = 601.004 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.904 | 4.904 | 4.904 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -1116.6223 0 -1116.6223 -9988.2103 3194.672 112 0 -1117.7559 0 -1117.7559 16330.822 3143.521 Loop time of 0.297942 on 1 procs for 39 steps with 269 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 = -1116.6223321 -1117.75563296 -1117.75585588 Force two-norm initial, final = 66.8199 1.12189 Force max component initial, final = 66.8191 0.675302 Final line search alpha, max atom move = 0.000906176 0.000611943 Iterations, force evaluations = 39 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2872 | 0.2872 | 0.2872 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027962 | 0.0027962 | 0.0027962 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007948 | | | 2.67 Nlocal: 269 ave 269 max 269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 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: 161682 ave 161682 max 161682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161682 Ave neighs/atom = 601.048 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 3 12 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 5.041 | 5.041 | 5.041 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1117.7559 0 -1117.7559 16330.822 Loop time of 9.53674e-07 on 1 procs for 0 steps with 269 atoms 209.7% 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: 269 ave 269 max 269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8091 ave 8091 max 8091 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: 164222 ave 164222 max 164222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164222 Ave neighs/atom = 610.491 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) = 5.041 | 5.041 | 5.041 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 -1117.7559 -1117.7559 16.95077 66.801579 2.7761327 16330.822 16330.822 349.37501 48483.918 159.17238 2.2839309 204.78682 Loop time of 2.14577e-06 on 1 procs for 0 steps with 269 atoms 139.8% 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: 269 ave 269 max 269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8091 ave 8091 max 8091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82111 ave 82111 max 82111 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164222 ave 164222 max 164222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164222 Ave neighs/atom = 610.491 Neighbor list builds = 0 Dangerous builds = 0 269 -1117.75585588315 eV 2.28393094852674 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01