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 = 4.04976 4.04976 4.04976 Created orthogonal box = (0 -49.1048 0) to (40.0906 49.1048 9.91985) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72723 5.67832 6.61324 Created 1184 atoms create_atoms CPU = 0.000571012 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72723 5.67832 6.61324 Created 1184 atoms create_atoms CPU = 0.000404119 secs 1184 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 10 23 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 8.6825 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 2320 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 10 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 6.422 | 6.422 | 6.422 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7648.4981 0 -7648.4981 454.86474 44 0 -7675.2128 0 -7675.2128 -5588.7796 Loop time of 0.680589 on 1 procs for 44 steps with 2320 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7648.49810701 -7675.20537978 -7675.21280346 Force two-norm initial, final = 30.051 0.188975 Force max component initial, final = 4.6202 0.0165038 Final line search alpha, max atom move = 1 0.0165038 Iterations, force evaluations = 44 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66078 | 0.66078 | 0.66078 | 0.0 | 97.09 Neigh | 0.011275 | 0.011275 | 0.011275 | 0.0 | 1.66 Comm | 0.0042443 | 0.0042443 | 0.0042443 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004291 | | | 0.63 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8432 ave 8432 max 8432 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: 399680 ave 399680 max 399680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 399680 Ave neighs/atom = 172.276 Neighbor list builds = 1 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.423 | 6.423 | 6.423 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -7675.2128 0 -7675.2128 -5588.7796 39057.293 48 0 -7675.662 0 -7675.662 -588.65149 38797.384 Loop time of 0.0475941 on 1 procs for 4 steps with 2320 atoms 105.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7675.21280346 -7675.65587791 -7675.66202906 Force two-norm initial, final = 188.331 1.25052 Force max component initial, final = 136.409 0.874935 Final line search alpha, max atom move = 6.11567e-05 5.35081e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046129 | 0.046129 | 0.046129 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001182 | | | 2.48 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8442 ave 8442 max 8442 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: 400224 ave 400224 max 400224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400224 Ave neighs/atom = 172.51 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 10 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 6.561 | 6.561 | 6.561 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7675.662 0 -7675.662 -588.65149 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8442 ave 8442 max 8442 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: 400624 ave 400624 max 400624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400624 Ave neighs/atom = 172.683 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) = 6.561 | 6.561 | 6.561 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 -7675.662 -7675.662 39.958639 98.209647 9.886387 -588.65149 -588.65149 -36.012355 -1765.1957 35.253621 2.5889034 1812.873 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2320 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 | | 1.192e-06 | | |100.00 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8442 ave 8442 max 8442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 200312 ave 200312 max 200312 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 400624 ave 400624 max 400624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400624 Ave neighs/atom = 172.683 Neighbor list builds = 0 Dangerous builds = 0 2320 -7675.66202906295 eV 2.58890337784018 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00