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 -83.1031 0) to (83.0991 83.1031 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72416 5.72416 4.05 Created 1686 atoms create_atoms CPU = 0.000380993 secs 1686 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72416 5.72416 4.05 Created 1686 atoms create_atoms CPU = 0.000275135 secs 1686 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 20 40 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 8.49954 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 38 atoms, new total = 3334 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 20 40 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 10.59 | 10.59 | 10.59 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11154.309 0 -11154.309 -1580.0104 258 0 -11186.278 0 -11186.278 -6659.865 Loop time of 6.08014 on 1 procs for 258 steps with 3334 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 = -11154.308712 -11186.2783482 -11186.2783482 Force two-norm initial, final = 14.791 2.43313e-05 Force max component initial, final = 2.65938 2.93971e-06 Final line search alpha, max atom move = 1 2.93971e-06 Iterations, force evaluations = 258 501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9784 | 5.9784 | 5.9784 | 0.0 | 98.33 Neigh | 0.012856 | 0.012856 | 0.012856 | 0.0 | 0.21 Comm | 0.054887 | 0.054887 | 0.054887 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.034 | | | 0.56 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18921 ave 18921 max 18921 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: 470820 ave 470820 max 470820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470820 Ave neighs/atom = 141.218 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 : 258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.59 | 10.59 | 10.59 Mbytes Step Temp E_pair E_mol TotEng Press Volume 258 0 -11186.278 0 -11186.278 -6659.865 55936.897 1258 0 -11186.754 0 -11186.754 -2333.7139 55629.074 Loop time of 26.0312 on 1 procs for 1000 steps with 3334 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 = -11186.2783482 -11186.7539729 -11186.7539729 Force two-norm initial, final = 241.747 2.04535e-05 Force max component initial, final = 178.365 2.84304e-06 Final line search alpha, max atom move = 1 2.84304e-06 Iterations, force evaluations = 1000 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.097 | 25.097 | 25.097 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20319 | 0.20319 | 0.20319 | 0.0 | 0.78 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.731 | | | 2.81 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19011 ave 19011 max 19011 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: 471528 ave 471528 max 471528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471528 Ave neighs/atom = 141.43 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 20 40 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 10.11 | 10.11 | 10.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11186.754 0 -11186.754 -2333.7139 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3334 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: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19058 ave 19058 max 19058 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: 472780 ave 472780 max 472780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472780 Ave neighs/atom = 141.806 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) = 10.11 | 10.11 | 10.11 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 -11186.754 -11186.754 82.913356 166.20621 4.0367336 -2333.7139 -2333.7139 -2.8387283e-05 -7001.1415 -7.8692235e-05 2.623329 369.24178 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3334 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: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19058 ave 19058 max 19058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 236390 ave 236390 max 236390 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472780 ave 472780 max 472780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472780 Ave neighs/atom = 141.806 Neighbor list builds = 0 Dangerous builds = 0 3334 -11186.7539728853 eV 2.62332896125644 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:32