LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.61105 3.61105 3.61105 Created orthogonal box = (0 -38.5591 0) to (27.2628 38.5591 5.1068) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.26125 6.08771 5.1068 Created 458 atoms create_atoms CPU = 0.000999928 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.26125 6.08771 5.1068 Created 458 atoms create_atoms CPU = 0.000859022 secs 458 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 6 15 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 900 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 6 15 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 5.835 | 5.835 | 5.835 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3663.0488 0 -3663.0488 7554.6014 49 0 -3711.9853 0 -3711.9853 -12989.34 Loop time of 0.87786 on 1 procs for 49 steps with 900 atoms 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3663.04880624 -3711.98164272 -3711.98530697 Force two-norm initial, final = 52.0968 0.258902 Force max component initial, final = 15.0096 0.0252801 Final line search alpha, max atom move = 1 0.0252801 Iterations, force evaluations = 49 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85818 | 0.85818 | 0.85818 | 0.0 | 97.76 Neigh | 0.010845 | 0.010845 | 0.010845 | 0.0 | 1.24 Comm | 0.0060711 | 0.0060711 | 0.0060711 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002766 | | | 0.32 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9100 ave 9100 max 9100 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: 339824 ave 339824 max 339824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339824 Ave neighs/atom = 377.582 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) 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) = 5.835 | 5.835 | 5.835 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -3711.9853 0 -3711.9853 -12989.34 10736.837 61 0 -3712.8912 0 -3712.8912 381.98246 10650.191 Loop time of 0.168455 on 1 procs for 12 steps with 900 atoms 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3711.98530697 -3712.89118385 -3712.89122038 Force two-norm initial, final = 172.802 1.19205 Force max component initial, final = 170.693 0.719636 Final line search alpha, max atom move = 0.00289699 0.00208478 Iterations, force evaluations = 12 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16384 | 0.16384 | 0.16384 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003544 | | | 2.10 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9120 ave 9120 max 9120 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: 339808 ave 339808 max 339808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339808 Ave neighs/atom = 377.564 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 6 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 5.973 | 5.973 | 5.973 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3712.8912 0 -3712.8912 381.98246 Loop time of 9.53674e-07 on 1 procs for 0 steps with 900 atoms 314.6% 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9160 ave 9160 max 9160 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: 340376 ave 340376 max 340376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340376 Ave neighs/atom = 378.196 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) = 5.973 | 5.973 | 5.973 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 -3712.8912 -3712.8912 26.962047 77.118168 5.1220975 381.98246 381.98246 98.696236 938.66732 108.58382 2.3227047 715.03747 Loop time of 1.90735e-06 on 1 procs for 0 steps with 900 atoms 157.3% 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: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9160 ave 9160 max 9160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170188 ave 170188 max 170188 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340376 ave 340376 max 340376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340376 Ave neighs/atom = 378.196 Neighbor list builds = 0 Dangerous builds = 0 900 -3712.89122037902 eV 2.32270466124172 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01