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 = 3.52152 3.52152 3.52152 Created orthogonal box = (0 -39.3753 0) to (7.87436 39.3753 3.52152) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.72462 4.72462 3.52152 Created 102 atoms create_atoms CPU = 0.000188112 secs 102 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.72462 4.72462 3.52152 Created 102 atoms create_atoms CPU = 5.79357e-05 secs 102 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 3 26 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 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 198 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 3 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 4.405 | 4.405 | 4.405 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1132.5105 0 -1132.5105 2011.2494 75 0 -1139.9365 0 -1139.9365 -10027.752 Loop time of 17.1245 on 1 procs for 75 steps with 198 atoms 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1132.51054847 -1139.93575945 -1139.93654806 Force two-norm initial, final = 21.6985 0.105464 Force max component initial, final = 8.75507 0.0299129 Final line search alpha, max atom move = 1 0.0299129 Iterations, force evaluations = 75 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.121 | 17.121 | 17.121 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024691 | 0.0024691 | 0.0024691 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001293 | | | 0.01 Nlocal: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2343 ave 2343 max 2343 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: 16840 ave 16840 max 16840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16840 Ave neighs/atom = 85.0505 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 : 75 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 75 0 -1139.9365 0 -1139.9365 -10027.752 2183.7352 79 0 -1139.9732 0 -1139.9732 -260.64022 2173.2808 Loop time of 0.731691 on 1 procs for 4 steps with 198 atoms 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1139.93654806 -1139.97281506 -1139.97322986 Force two-norm initial, final = 21.2853 0.0893422 Force max component initial, final = 15.7123 0.0145875 Final line search alpha, max atom move = 0.00102383 1.49352e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73121 | 0.73121 | 0.73121 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003722 | | | 0.05 Nlocal: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2443 ave 2443 max 2443 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: 15748 ave 15748 max 15748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15748 Ave neighs/atom = 79.5354 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 3 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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 -1139.9732 0 -1139.9732 -260.64022 Loop time of 1.90735e-06 on 1 procs for 0 steps with 198 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 | | 1.907e-06 | | |100.00 Nlocal: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2469 ave 2469 max 2469 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: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16528 Ave neighs/atom = 83.4747 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 -1139.9732 -1139.9732 7.8616326 78.750663 3.5103376 -260.64022 -260.64022 -6.2932374 -779.17256 3.5451176 2.2136266 119.91004 Loop time of 9.53674e-07 on 1 procs for 0 steps with 198 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: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2469 ave 2469 max 2469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8264 ave 8264 max 8264 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16528 ave 16528 max 16528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16528 Ave neighs/atom = 83.4747 Neighbor list builds = 0 Dangerous builds = 0 198 -567.047778195919 eV 2.21362662468408 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18