LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.52401 3.52401 3.52401 Created orthogonal box = (0 -40.7969 0) to (28.8453 40.7969 4.9837) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.59684 6.08856 4.9837 Created 538 atoms create_atoms CPU = 0.000449896 secs 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.59684 6.08856 4.9837 Created 538 atoms create_atoms CPU = 0.000342846 secs 538 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 8 22 2 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 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 1066 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 8 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 5.029 | 5.029 | 5.029 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4783.7933 0 -4783.7933 8949.3858 49 0 -4815.5357 0 -4815.5357 -2799.2565 Loop time of 0.350315 on 1 procs for 49 steps with 1066 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4783.79334429 -4815.5312264 -4815.53572967 Force two-norm initial, final = 36.6051 0.239832 Force max component initial, final = 10.3751 0.024028 Final line search alpha, max atom move = 1 0.024028 Iterations, force evaluations = 49 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33369 | 0.33369 | 0.33369 | 0.0 | 95.25 Neigh | 0.010057 | 0.010057 | 0.010057 | 0.0 | 2.87 Comm | 0.0040512 | 0.0040512 | 0.0040512 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00252 | | | 0.72 Nlocal: 1066 ave 1066 max 1066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6734 ave 6734 max 6734 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: 185260 ave 185260 max 185260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185260 Ave neighs/atom = 173.79 Neighbor list builds = 2 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.029 | 5.029 | 5.029 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -4815.5357 0 -4815.5357 -2799.2565 11729.619 52 0 -4815.5901 0 -4815.5901 1156.9083 11703.975 Loop time of 0.0189919 on 1 procs for 3 steps with 1066 atoms 105.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4815.53572967 -4815.58805998 -4815.59006388 Force two-norm initial, final = 54.071 0.25214 Force max component initial, final = 49.9715 0.0340807 Final line search alpha, max atom move = 0.000115903 3.95004e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018289 | 0.018289 | 0.018289 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005193 | | | 2.73 Nlocal: 1066 ave 1066 max 1066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726 ave 6726 max 6726 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: 185256 ave 185256 max 185256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185256 Ave neighs/atom = 173.786 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 8 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 5.166 | 5.166 | 5.166 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4815.5901 0 -4815.5901 1156.9083 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1066 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: 1066 ave 1066 max 1066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726 ave 6726 max 6726 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: 185392 ave 185392 max 185392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185392 Ave neighs/atom = 173.914 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.166 | 5.166 | 5.166 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 -4815.5901 -4815.5901 28.783064 81.59379 4.983555 1156.9083 1156.9083 1.111305 3474.2789 -4.6652196 2.296133 507.79475 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1066 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 | | 1.907e-06 | | |100.00 Nlocal: 1066 ave 1066 max 1066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6726 ave 6726 max 6726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92696 ave 92696 max 92696 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185392 ave 185392 max 185392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185392 Ave neighs/atom = 173.914 Neighbor list builds = 0 Dangerous builds = 0 1066 -4815.59006388282 eV 2.29613301489523 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00