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 = 4.08165 4.08165 4.08165 Created orthogonal box = (0 -69.7514 0) to (34.8737 69.7514 4.08165) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.25494 5.25494 4.08165 Created 586 atoms create_atoms CPU = 0.000212908 secs 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.25494 5.25494 4.08165 Created 586 atoms create_atoms CPU = 0.000106096 secs 586 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 6 24 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 12.1025 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 1154 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 6 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 6.341 | 6.341 | 6.341 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4117.9728 0 -4117.9728 -2713.0427 232 0 -4123.45 0 -4123.45 -6739.9007 Loop time of 6.70888 on 1 procs for 232 steps with 1154 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 = -4117.97280925 -4123.45002223 -4123.45002223 Force two-norm initial, final = 5.0132 1.03229e-05 Force max component initial, final = 1.3682 2.09569e-06 Final line search alpha, max atom move = 1 2.09569e-06 Iterations, force evaluations = 232 457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6444 | 6.6444 | 6.6444 | 0.0 | 99.04 Neigh | 0.011137 | 0.011137 | 0.011137 | 0.0 | 0.17 Comm | 0.039099 | 0.039099 | 0.039099 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01427 | | | 0.21 Nlocal: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14939 ave 14939 max 14939 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: 490828 ave 490828 max 490828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490828 Ave neighs/atom = 425.328 Neighbor list builds = 1 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 : 232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.341 | 6.341 | 6.341 Mbytes Step Temp E_pair E_mol TotEng Press Volume 232 0 -4123.45 0 -4123.45 -6739.9007 19857.159 1232 0 -4123.685 0 -4123.685 -1105.8581 19736.247 Loop time of 28.7204 on 1 procs for 1000 steps with 1154 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4123.45002223 -4123.68497902 -4123.68497915 Force two-norm initial, final = 108.271 0.0281663 Force max component initial, final = 78.4148 0.0234603 Final line search alpha, max atom move = 0.0919031 0.00215608 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.117 | 28.117 | 28.117 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15111 | 0.15111 | 0.15111 | 0.0 | 0.53 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4526 | | | 1.58 Nlocal: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14830 ave 14830 max 14830 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: 490968 ave 490968 max 490968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490968 Ave neighs/atom = 425.449 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 6 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 6.86 | 6.86 | 6.86 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4123.685 0 -4123.685 -1105.8581 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1154 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: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14870 ave 14870 max 14870 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: 491408 ave 491408 max 491408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491408 Ave neighs/atom = 425.83 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) = 6.86 | 6.86 | 6.86 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 -4123.685 -4123.685 34.783563 139.50286 4.0673111 -1105.8581 -1105.8581 -1.8995754 -3315.7324 0.057755412 2.5114269 587.87895 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1154 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 | | 1.192e-06 | | |100.00 Nlocal: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14870 ave 14870 max 14870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 245704 ave 245704 max 245704 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 491408 ave 491408 max 491408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491408 Ave neighs/atom = 425.83 Neighbor list builds = 0 Dangerous builds = 0 1154 -4123.68497915268 eV 2.51142686444277 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:35