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 = 4.04526 4.04526 4.04526 Created orthogonal box = (0 -66.3512 0) to (66.3472 66.3512 4.04526) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67281 5.67281 4.04526 Created 1078 atoms create_atoms CPU = 0.000444889 secs 1078 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67281 5.67281 4.04526 Created 1078 atoms create_atoms CPU = 0.00030303 secs 1078 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 16 32 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2128 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 16 32 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 6.048 | 6.048 | 6.048 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7216.0768 0 -7216.0768 -183.81246 394 0 -7241.5132 0 -7241.5132 -4595.0699 Loop time of 5.98018 on 1 procs for 394 steps with 2128 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 = -7216.07675876 -7241.51318243 -7241.51318243 Force two-norm initial, final = 25.8849 1.24166e-05 Force max component initial, final = 6.48983 2.02113e-06 Final line search alpha, max atom move = 1 2.02113e-06 Iterations, force evaluations = 394 751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8537 | 5.8537 | 5.8537 | 0.0 | 97.88 Neigh | 0.028848 | 0.028848 | 0.028848 | 0.0 | 0.48 Comm | 0.06307 | 0.06307 | 0.06307 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03458 | | | 0.58 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14425 ave 14425 max 14425 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: 300588 ave 300588 max 300588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300588 Ave neighs/atom = 141.254 Neighbor list builds = 4 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 : 394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.564 | 9.564 | 9.564 Mbytes Step Temp E_pair E_mol TotEng Press Volume 394 0 -7241.5132 0 -7241.5132 -4595.0699 35616.235 1394 0 -7241.7613 0 -7241.7613 -1020.3641 35456.037 Loop time of 15.6236 on 1 procs for 1000 steps with 2128 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 = -7241.51318243 -7241.76132858 -7241.76132858 Force two-norm initial, final = 129.413 0.00306398 Force max component initial, final = 111.373 0.00203333 Final line search alpha, max atom move = 0.227579 0.000462743 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.981 | 14.981 | 14.981 | 0.0 | 95.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14733 | 0.14733 | 0.14733 | 0.0 | 0.94 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4952 | | | 3.17 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14443 ave 14443 max 14443 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: 300504 ave 300504 max 300504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300504 Ave neighs/atom = 141.214 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 16 32 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 9.327 | 9.327 | 9.327 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7241.7613 0 -7241.7613 -1020.3641 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14443 ave 14443 max 14443 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: 300944 ave 300944 max 300944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300944 Ave neighs/atom = 141.421 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) = 9.327 | 9.327 | 9.327 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 -7241.7613 -7241.7613 66.3286 132.70248 4.0281936 -1020.3641 -1020.3641 -0.091855577 -3061.0764 0.075954412 2.39805 730.72302 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14443 ave 14443 max 14443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150472 ave 150472 max 150472 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 300944 ave 300944 max 300944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300944 Ave neighs/atom = 141.421 Neighbor list builds = 0 Dangerous builds = 0 2128 -7241.76132857702 eV 2.39805003151605 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21