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 = 3.86934 3.86934 3.86934 Created orthogonal box = (0 -65.7826 0) to (65.7787 65.7826 3.86934) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.23499 5.23499 3.86934 Created 1157 atoms create_atoms CPU = 0.000427961 secs 1157 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.23499 5.23499 3.86934 Created 1157 atoms create_atoms CPU = 0.000344038 secs 1157 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 = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 17 33 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 8.19533 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 31 atoms, new total = 2283 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 = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 17 33 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19533 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) = 6.084 | 6.084 | 6.084 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7244.3333 0 -7244.3333 -840.21906 381 0 -7289.8883 0 -7289.8883 -10615.928 Loop time of 6.12883 on 1 procs for 381 steps with 2283 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 = -7244.33331303 -7289.88830761 -7289.88830761 Force two-norm initial, final = 60.8879 1.01707e-05 Force max component initial, final = 10.8912 2.36052e-06 Final line search alpha, max atom move = 1 2.36052e-06 Iterations, force evaluations = 381 743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0122 | 6.0122 | 6.0122 | 0.0 | 98.10 Neigh | 0.02676 | 0.02676 | 0.02676 | 0.0 | 0.44 Comm | 0.055322 | 0.055322 | 0.055322 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03455 | | | 0.56 Nlocal: 2283 ave 2283 max 2283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13732 ave 13732 max 13732 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: 330430 ave 330430 max 330430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330430 Ave neighs/atom = 144.735 Neighbor list builds = 3 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 : 381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.084 | 6.084 | 6.084 Mbytes Step Temp E_pair E_mol TotEng Press Volume 381 0 -7289.8883 0 -7289.8883 -10615.928 33485.983 1381 0 -7290.4729 0 -7290.4729 -2304.2675 33289.665 Loop time of 16.8536 on 1 procs for 1000 steps with 2283 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7289.88830761 -7290.47293462 -7290.47293466 Force two-norm initial, final = 266.288 0.0450731 Force max component initial, final = 204.311 0.0345628 Final line search alpha, max atom move = 0.0379801 0.0013127 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.221 | 16.221 | 16.221 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13821 | 0.13821 | 0.13821 | 0.0 | 0.82 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4941 | | | 2.93 Nlocal: 2283 ave 2283 max 2283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13732 ave 13732 max 13732 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: 328132 ave 328132 max 328132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328132 Ave neighs/atom = 143.728 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 = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 17 33 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19533 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) = 6.222 | 6.222 | 6.222 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7290.4729 0 -7290.4729 -2304.2675 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2283 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: 2283 ave 2283 max 2283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13737 ave 13737 max 13737 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: 352378 ave 352378 max 352378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352378 Ave neighs/atom = 154.349 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) = 6.222 | 6.222 | 6.222 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 -7290.4729 -7290.4729 65.70252 131.5652 3.8511141 -2304.2675 -2304.2675 0.43005705 -6914.8881 1.6556176 2.471763 1081.395 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2283 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 | | 2.146e-06 | | |100.00 Nlocal: 2283 ave 2283 max 2283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13737 ave 13737 max 13737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 176189 ave 176189 max 176189 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 352378 ave 352378 max 352378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352378 Ave neighs/atom = 154.349 Neighbor list builds = 0 Dangerous builds = 0 2283 -7290.47293465654 eV 2.47176299795051 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:23