LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.1707 3.1707 3.1707 Created orthogonal box = (0 -34.1527 0) to (17.0747 34.1527 3.1707) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.12149 4.12149 3.1707 Created 117 atoms create_atoms CPU = 0.000179052 secs 117 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.12149 4.12149 3.1707 Created 117 atoms create_atoms CPU = 3.98159e-05 secs 117 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 6 21 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 230 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.406 | 4.406 | 4.406 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2471.1899 0 -2471.1899 2064.09 38 0 -2480.6673 0 -2480.6673 -3114.7059 Loop time of 2.14419 on 1 procs for 38 steps with 230 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 = -2471.18991941 -2480.66497573 -2480.66734816 Force two-norm initial, final = 14.3879 0.130374 Force max component initial, final = 4.64538 0.0196154 Final line search alpha, max atom move = 1 0.0196154 Iterations, force evaluations = 38 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1427 | 2.1427 | 2.1427 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005517 | | | 0.03 Nlocal: 230 ave 230 max 230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2464 ave 2464 max 2464 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: 14838 ave 14838 max 14838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14838 Ave neighs/atom = 64.513 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.406 | 4.406 | 4.406 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -2480.6673 0 -2480.6673 -3114.7059 3697.9719 40 0 -2480.6757 0 -2480.6757 910.70607 3692.3443 Loop time of 0.16099 on 1 procs for 2 steps with 230 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2480.66734816 -2480.67569389 -2480.67574356 Force two-norm initial, final = 15.4199 0.132194 Force max component initial, final = 11.633 0.0215035 Final line search alpha, max atom move = 0.00174119 3.74418e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16067 | 0.16067 | 0.16067 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002463 | | | 0.15 Nlocal: 230 ave 230 max 230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2454 ave 2454 max 2454 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: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 63.9826 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2480.6757 0 -2480.6757 910.70607 Loop time of 0 on 1 procs for 0 steps with 230 atoms 0.0% 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 | | 0 | | | 0.00 Nlocal: 230 ave 230 max 230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2454 ave 2454 max 2454 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: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 64.0348 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) = 4.544 | 4.544 | 4.544 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 -2480.6757 -2480.6757 17.059368 68.305301 3.1687272 910.70607 910.70607 4.6006219 2736.8426 -9.3249665 2.4643726 186.58192 Loop time of 9.53674e-07 on 1 procs for 0 steps with 230 atoms 0.0% 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: 230 ave 230 max 230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2454 ave 2454 max 2454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7364 ave 7364 max 7364 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 64.0348 Neighbor list builds = 0 Dangerous builds = 0 230 -704.104991179309 eV 2.46437257359072 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02