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 = 3.52264 3.52264 3.52264 Created orthogonal box = (0 -57.2397 0) to (20.236 57.2397 4.98177) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.51892 6.0705 4.98177 Created 530 atoms create_atoms CPU = 0.00158596 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.51892 6.0705 4.98177 Created 530 atoms create_atoms CPU = 0.00138688 secs 530 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 4 20 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 11.7548 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 1042 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 4 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 7.143 | 7.143 | 7.143 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4364.5151 0 -4364.5151 107.69414 84 0 -4404.7387 0 -4404.7387 -20331.167 Loop time of 3.55701 on 1 procs for 84 steps with 1042 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 = -4364.51512803 -4404.73432709 -4404.7386794 Force two-norm initial, final = 22.5773 0.290215 Force max component initial, final = 6.80244 0.0357976 Final line search alpha, max atom move = 1 0.0357976 Iterations, force evaluations = 84 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5161 | 3.5161 | 3.5161 | 0.0 | 98.85 Neigh | 0.015121 | 0.015121 | 0.015121 | 0.0 | 0.43 Comm | 0.019173 | 0.019173 | 0.019173 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006569 | | | 0.18 Nlocal: 1042 ave 1042 max 1042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14534 ave 14534 max 14534 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: 643880 ave 643880 max 643880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 643880 Ave neighs/atom = 617.927 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 : 84 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.143 | 7.143 | 7.143 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84 0 -4404.7387 0 -4404.7387 -20331.167 11540.812 94 0 -4405.6484 0 -4405.6484 -4467.7707 11439.118 Loop time of 0.280802 on 1 procs for 10 steps with 1042 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 = -4404.7386794 -4405.64839474 -4405.64843351 Force two-norm initial, final = 221.794 0.435283 Force max component initial, final = 206.728 0.10318 Final line search alpha, max atom move = 0.000818727 8.44766e-05 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27563 | 0.27563 | 0.27563 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013897 | 0.0013897 | 0.0013897 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003779 | | | 1.35 Nlocal: 1042 ave 1042 max 1042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14483 ave 14483 max 14483 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: 642528 ave 642528 max 642528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 642528 Ave neighs/atom = 616.63 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 4 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 7.282 | 7.282 | 7.282 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4405.6484 0 -4405.6484 -4467.7707 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1042 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: 1042 ave 1042 max 1042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14633 ave 14633 max 14633 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: 645696 ave 645696 max 645696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 645696 Ave neighs/atom = 619.67 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) = 7.282 | 7.282 | 7.282 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 -4405.6484 -4405.6484 20.060903 114.47938 4.9809799 -4467.7707 -4467.7707 14.326494 -13423.431 5.7919913 2.29985 601.5735 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1042 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: 1042 ave 1042 max 1042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 322848 ave 322848 max 322848 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 645696 ave 645696 max 645696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 645696 Ave neighs/atom = 619.67 Neighbor list builds = 0 Dangerous builds = 0 1042 -4405.64843350956 eV 2.29985003992867 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04