LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -43.8115 0) to (14.6025 43.8115 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.61634 5.61634 4.05 Created 158 atoms create_atoms CPU = 0.000203848 secs 158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.61634 5.61634 4.05 Created 158 atoms create_atoms CPU = 8.60691e-05 secs 158 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 = 4 22 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 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 306 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 = 4 22 1 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) = 4.453 | 4.453 | 4.453 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1020.6761 0 -1020.6761 -3240.5745 191 0 -1024.7184 0 -1024.7184 -10751.733 Loop time of 0.391471 on 1 procs for 191 steps with 306 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1020.67606209 -1024.71841624 -1024.71841624 Force two-norm initial, final = 5.82461 1.62408e-06 Force max component initial, final = 1.76923 3.89414e-07 Final line search alpha, max atom move = 1 3.89414e-07 Iterations, force evaluations = 191 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38089 | 0.38089 | 0.38089 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072002 | 0.0072002 | 0.0072002 | 0.0 | 1.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003386 | | | 0.86 Nlocal: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3494 ave 3494 max 3494 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: 42144 ave 42144 max 42144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42144 Ave neighs/atom = 137.725 Neighbor list builds = 0 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 : 191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.453 | 4.453 | 4.453 Mbytes Step Temp E_pair E_mol TotEng Press Volume 191 0 -1024.7184 0 -1024.7184 -10751.733 5182.0291 1191 0 -1024.8953 0 -1024.8953 -2159.3481 5124.4083 Loop time of 2.01858 on 1 procs for 1000 steps with 306 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1024.71841624 -1024.89532809 -1024.89532809 Force two-norm initial, final = 44.4538 1.59841e-08 Force max component initial, final = 32.4708 1.54516e-08 Final line search alpha, max atom move = 1 1.54516e-08 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8717 | 1.8717 | 1.8717 | 0.0 | 92.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03603 | 0.03603 | 0.03603 | 0.0 | 1.78 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1108 | | | 5.49 Nlocal: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3569 ave 3569 max 3569 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: 42520 ave 42520 max 42520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42520 Ave neighs/atom = 138.954 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) 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 = 4 22 1 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) = 4.591 | 4.591 | 4.591 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1024.8953 0 -1024.8953 -2159.3481 Loop time of 9.53674e-07 on 1 procs for 0 steps with 306 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: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3589 ave 3589 max 3589 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: 42544 ave 42544 max 42544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42544 Ave neighs/atom = 139.033 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.591 | 4.591 | 4.591 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 -1024.8953 -1024.8953 14.531468 87.622998 4.024539 -2159.3481 -2159.3481 -2.1743935e-08 -6478.0442 -4.8006638e-06 2.5991231 210.55799 Loop time of 9.53674e-07 on 1 procs for 0 steps with 306 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: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3589 ave 3589 max 3589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21272 ave 21272 max 21272 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42544 ave 42544 max 42544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42544 Ave neighs/atom = 139.033 Neighbor list builds = 0 Dangerous builds = 0 306 -1024.89532807799 eV 2.59912311749149 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02