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 = 3.615 3.615 3.615 Created orthogonal box = (0 -69.1626 0) to (39.929 69.1626 6.26136) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.89116 5.29085 6.26136 Created 1466 atoms create_atoms CPU = 0.000882149 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.89116 5.29085 6.26136 Created 1466 atoms create_atoms CPU = 0.00081706 secs 1466 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 12 40 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 6.95 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2908 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 12 40 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 6.2 | 6.2 | 6.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10213.647 0 -10213.647 4072.6322 72 0 -10266.966 0 -10266.966 -5704.7694 Loop time of 0.843869 on 1 procs for 72 steps with 2908 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10213.6474179 -10266.9570515 -10266.9664085 Force two-norm initial, final = 48.0274 0.309301 Force max component initial, final = 9.86835 0.0635046 Final line search alpha, max atom move = 1 0.0635046 Iterations, force evaluations = 72 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7965 | 0.7965 | 0.7965 | 0.0 | 94.39 Neigh | 0.029471 | 0.029471 | 0.029471 | 0.0 | 3.49 Comm | 0.0097773 | 0.0097773 | 0.0097773 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008121 | | | 0.96 Nlocal: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11427 ave 11427 max 11427 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: 384392 ave 384392 max 384392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384392 Ave neighs/atom = 132.184 Neighbor list builds = 3 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.201 | 6.201 | 6.201 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -10266.966 0 -10266.966 -5704.7694 34582.683 74 0 -10267.062 0 -10267.062 -2446.9056 34500.25 Loop time of 0.020771 on 1 procs for 2 steps with 2908 atoms 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10266.9664085 -10267.0557704 -10267.0615438 Force two-norm initial, final = 112.502 6.14228 Force max component initial, final = 87.0799 5.60657 Final line search alpha, max atom move = 4.08266e-05 0.000228897 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019901 | 0.019901 | 0.019901 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006549 | | | 3.15 Nlocal: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11440 ave 11440 max 11440 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: 384504 ave 384504 max 384504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384504 Ave neighs/atom = 132.223 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 12 40 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 6.339 | 6.339 | 6.339 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10267.062 0 -10267.062 -2446.9056 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2908 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: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11443 ave 11443 max 11443 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: 384620 ave 384620 max 384620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384620 Ave neighs/atom = 132.263 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) = 6.339 | 6.339 | 6.339 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 -10267.062 -10267.062 39.873262 138.32527 6.2551674 -2446.9056 -2446.9056 -115.42324 -7485.4026 260.10907 2.3304124 1215.6912 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2908 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 | | 2.146e-06 | | |100.00 Nlocal: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11443 ave 11443 max 11443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192310 ave 192310 max 192310 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384620 ave 384620 max 384620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384620 Ave neighs/atom = 132.263 Neighbor list builds = 0 Dangerous builds = 0 2908 -10267.0615437561 eV 2.3304124101941 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00