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 = 3.1435 3.1435 3.1435 Created orthogonal box = (0 -39.7656 0) to (9.94062 39.7656 3.1435) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.97625 3.97625 3.1435 Created 82 atoms create_atoms CPU = 0.000332832 secs 82 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.97625 3.97625 3.1435 Created 82 atoms create_atoms CPU = 0.000118017 secs 82 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 2 16 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 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 160 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 2 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 4.451 | 4.451 | 4.451 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1025.9085 0 -1025.9085 66986.959 51 0 -1062.4775 0 -1062.4775 17521.72 Loop time of 0.124323 on 1 procs for 51 steps with 160 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1025.90853966 -1062.47659816 -1062.47747305 Force two-norm initial, final = 80.5806 0.153034 Force max component initial, final = 32.782 0.0340382 Final line search alpha, max atom move = 1 0.0340382 Iterations, force evaluations = 51 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11952 | 0.11952 | 0.11952 | 0.0 | 96.14 Neigh | 0.0012529 | 0.0012529 | 0.0012529 | 0.0 | 1.01 Comm | 0.0028009 | 0.0028009 | 0.0028009 | 0.0 | 2.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007458 | | | 0.60 Nlocal: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4340 ave 4340 max 4340 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: 43956 ave 43956 max 43956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43956 Ave neighs/atom = 274.725 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.451 | 4.451 | 4.451 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -1062.4775 0 -1062.4775 17521.72 2485.2199 197 0 -1067.1683 0 -1067.1683 53782.542 2450.2032 Loop time of 0.318801 on 1 procs for 146 steps with 160 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 = -1062.47747305 -1067.1674142 -1067.16827269 Force two-norm initial, final = 70.4627 2.26493 Force max component initial, final = 57.5131 1.62312 Final line search alpha, max atom move = 0.000374394 0.000607688 Iterations, force evaluations = 146 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29633 | 0.29633 | 0.29633 | 0.0 | 92.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058696 | 0.0058696 | 0.0058696 | 0.0 | 1.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0166 | | | 5.21 Nlocal: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4340 ave 4340 max 4340 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: 43968 ave 43968 max 43968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43968 Ave neighs/atom = 274.8 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 3 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 4.581 | 4.581 | 4.581 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1067.1683 0 -1067.1683 53782.542 Loop time of 1.90735e-06 on 1 procs for 0 steps with 160 atoms 104.9% 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: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4243 ave 4243 max 4243 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: 44976 ave 44976 max 44976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44976 Ave neighs/atom = 281.1 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) = 4.581 | 4.581 | 4.581 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 -1067.1683 -1067.1683 10.433257 79.531253 2.9528703 53782.542 53782.542 1113.951 160247.19 -13.511184 2.5965461 455.96458 Loop time of 9.53674e-07 on 1 procs for 0 steps with 160 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: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4243 ave 4243 max 4243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22488 ave 22488 max 22488 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44976 ave 44976 max 44976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44976 Ave neighs/atom = 281.1 Neighbor list builds = 0 Dangerous builds = 0 160 -1067.16827269372 eV 2.59654614505014 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00