LAMMPS (19 Mar 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 = 3.61358 3.61358 3.61358 Created orthogonal box = (0 -63.8322 0) to (36.8514 63.8322 6.25891) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.66945 5.7282 6.25891 Created 1249 atoms create_atoms CPU = 0.00138807 secs 1249 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.66945 5.7282 6.25891 Created 1249 atoms create_atoms CPU = 0.0012939 secs 1249 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 10 35 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 7.50679 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2472 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 10 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 6.132 | 6.132 | 6.132 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8682.8797 0 -8682.8797 1999.4678 68 0 -8726.1215 0 -8726.1215 -8531.2054 Loop time of 1.81545 on 1 procs for 68 steps with 2472 atoms 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8682.87967725 -8726.11315032 -8726.1215056 Force two-norm initial, final = 49.7347 0.296094 Force max component initial, final = 9.85742 0.0765867 Final line search alpha, max atom move = 1 0.0765867 Iterations, force evaluations = 68 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7073 | 1.7073 | 1.7073 | 0.0 | 94.04 Neigh | 0.080481 | 0.080481 | 0.080481 | 0.0 | 4.43 Comm | 0.0085561 | 0.0085561 | 0.0085561 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01915 | | | 1.06 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10531 ave 10531 max 10531 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: 346692 ave 346692 max 346692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346692 Ave neighs/atom = 140.248 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.132 | 6.132 | 6.132 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -8726.1215 0 -8726.1215 -8531.2054 29445.736 72 0 -8726.4753 0 -8726.4753 -1844.7317 29302.504 Loop time of 0.111025 on 1 procs for 4 steps with 2472 atoms 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8726.1215056 -8726.47336688 -8726.47525282 Force two-norm initial, final = 200.028 0.349161 Force max component initial, final = 155.73 0.0893487 Final line search alpha, max atom move = 0.000122717 1.09646e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10905 | 0.10905 | 0.10905 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001527 | | | 1.38 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10504 ave 10504 max 10504 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: 346638 ave 346638 max 346638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346638 Ave neighs/atom = 140.226 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 10 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 6.27 | 6.27 | 6.27 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8726.4753 0 -8726.4753 -1844.7317 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2472 atoms 251.7% 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 | | 1.192e-06 | | |100.00 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10535 ave 10535 max 10535 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: 346868 ave 346868 max 346868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346868 Ave neighs/atom = 140.319 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) = 6.27 | 6.27 | 6.27 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 -8726.4753 -8726.4753 36.73577 127.66435 6.2480711 -1844.7317 -1844.7317 0.7291691 -5535.0368 0.1125292 2.3215804 1041.4519 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2472 atoms 209.7% 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: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10535 ave 10535 max 10535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173434 ave 173434 max 173434 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 346868 ave 346868 max 346868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346868 Ave neighs/atom = 140.319 Neighbor list builds = 0 Dangerous builds = 0 2472 -8726.48761282043 eV 2.32158041139804 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02