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 = 3.52264 3.52264 3.52264 Created orthogonal box = (0 -37.6151 0) to (26.5954 37.6151 4.98177) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.06561 5.93866 4.98177 Created 458 atoms create_atoms CPU = 0.00106096 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.06561 5.93866 4.98177 Created 458 atoms create_atoms CPU = 0.000850916 secs 458 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 5 13 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 11.7548 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 910 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 5 13 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 6.649 | 6.649 | 6.649 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3754.0479 0 -3754.0479 28723.869 115 0 -3837.1154 0 -3837.1154 2833.7718 Loop time of 4.60238 on 1 procs for 115 steps with 910 atoms 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3754.04788655 -3837.11172273 -3837.11544184 Force two-norm initial, final = 92.9544 0.283737 Force max component initial, final = 24.7495 0.0514208 Final line search alpha, max atom move = 0.973849 0.0500761 Iterations, force evaluations = 115 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5316 | 4.5316 | 4.5316 | 0.0 | 98.46 Neigh | 0.039829 | 0.039829 | 0.039829 | 0.0 | 0.87 Comm | 0.02302 | 0.02302 | 0.02302 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007896 | | | 0.17 Nlocal: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12005 ave 12005 max 12005 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: 565744 ave 565744 max 565744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565744 Ave neighs/atom = 621.697 Neighbor list builds = 2 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 : 115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.649 | 6.649 | 6.649 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115 0 -3837.1154 0 -3837.1154 2833.7718 9967.3849 120 0 -3837.2798 0 -3837.2798 -3291.7442 10000.252 Loop time of 0.193275 on 1 procs for 5 steps with 910 atoms 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3837.11544184 -3837.27951552 -3837.27976796 Force two-norm initial, final = 90.3688 0.33044 Force max component initial, final = 89.6362 0.0475321 Final line search alpha, max atom move = 0.000277844 1.32065e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19026 | 0.19026 | 0.19026 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002246 | | | 1.16 Nlocal: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 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: 565836 ave 565836 max 565836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565836 Ave neighs/atom = 621.798 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 5 13 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 6.787 | 6.787 | 6.787 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3837.2798 0 -3837.2798 -3291.7442 Loop time of 2.14577e-06 on 1 procs for 0 steps with 910 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 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: 564660 ave 564660 max 564660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564660 Ave neighs/atom = 620.505 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) = 6.787 | 6.787 | 6.787 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 -3837.2798 -3837.2798 26.694689 75.230104 4.9795992 -3291.7442 -3291.7442 -1.521564 -9877.0376 3.3266865 2.2983819 1153.6306 Loop time of 9.53674e-07 on 1 procs for 0 steps with 910 atoms 314.6% 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: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11940 ave 11940 max 11940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 282330 ave 282330 max 282330 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564660 ave 564660 max 564660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564660 Ave neighs/atom = 620.505 Neighbor list builds = 0 Dangerous builds = 0 910 -3837.27976795841 eV 2.29838186769506 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05