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 = 3.51847 3.51847 3.51847 Created orthogonal box = (0 -55.4125 0) to (33.9309 55.4125 8.61847) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.47273 5.36216 5.74565 Created 1492 atoms create_atoms CPU = 0.000818968 secs 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.47273 5.36216 5.74565 Created 1491 atoms create_atoms CPU = 0.000709057 secs 1491 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 ghost atom cutoff = 8 binsize = 4, bins = 9 28 3 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 21 atoms, new total = 2962 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.424 | 7.424 | 7.424 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12740.215 0 -12740.215 9927.5595 25 0 -12835.082 0 -12835.082 -3925.0501 Loop time of 0.394158 on 1 procs for 25 steps with 2962 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 = -12740.2154158 -12835.0710746 -12835.0816111 Force two-norm initial, final = 115.975 0.330139 Force max component initial, final = 20.7564 0.0625087 Final line search alpha, max atom move = 1 0.0625087 Iterations, force evaluations = 25 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37554 | 0.37554 | 0.37554 | 0.0 | 95.28 Neigh | 0.013751 | 0.013751 | 0.013751 | 0.0 | 3.49 Comm | 0.0025284 | 0.0025284 | 0.0025284 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002336 | | | 0.59 Nlocal: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11557 ave 11557 max 11557 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: 588212 ave 588212 max 588212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588212 Ave neighs/atom = 198.586 Neighbor list builds = 1 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.424 | 7.424 | 7.424 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -12835.082 0 -12835.082 -3925.0501 32408.863 27 0 -12835.137 0 -12835.137 -1326.4769 32365.245 Loop time of 0.0531008 on 1 procs for 2 steps with 2962 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 = -12835.0816111 -12835.1336751 -12835.1371915 Force two-norm initial, final = 93.6489 1.47506 Force max component initial, final = 85.4498 1.15333 Final line search alpha, max atom move = 6.88721e-05 7.94326e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051931 | 0.051931 | 0.051931 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009108 | | | 1.72 Nlocal: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11567 ave 11567 max 11567 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: 588282 ave 588282 max 588282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588282 Ave neighs/atom = 198.61 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.18 | 7.18 | 7.18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12835.137 0 -12835.137 -1326.4769 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2962 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: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11567 ave 11567 max 11567 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: 588392 ave 588392 max 588392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588392 Ave neighs/atom = 198.647 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) = 7.18 | 7.18 | 7.18 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 -12835.137 -12835.137 33.927055 110.82503 8.6078541 -1326.4769 -1326.4769 -41.777786 -3880.6296 -57.023213 2.1864087 1101.3775 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2962 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: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11567 ave 11567 max 11567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 294196 ave 294196 max 294196 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588392 ave 588392 max 588392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588392 Ave neighs/atom = 198.647 Neighbor list builds = 0 Dangerous builds = 0 2962 -12835.1371915166 eV 2.18640872829873 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00