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 = 2.86 2.86 2.86 Created orthogonal box = (0 -56.628 0) to (34.6757 56.628 7.00554) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.01011 4.04465 4.67036 Created 1181 atoms create_atoms CPU = 0.000555992 secs 1181 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.01011 4.04465 4.67036 Created 1181 atoms create_atoms CPU = 0.000398159 secs 1181 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 13 42 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 5.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 23 atoms, new total = 2339 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 13 42 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 5.159 | 5.159 | 5.159 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3493.3353 0 -3493.3353 7992.462 66 0 -3558.7133 0 -3558.7133 1240.4938 Loop time of 0.196814 on 1 procs for 66 steps with 2339 atoms 101.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3493.33533346 -3558.71054507 -3558.71327435 Force two-norm initial, final = 71.8256 0.245735 Force max component initial, final = 12.2237 0.0487312 Final line search alpha, max atom move = 1 0.0487312 Iterations, force evaluations = 66 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18623 | 0.18623 | 0.18623 | 0.0 | 94.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046763 | 0.0046763 | 0.0046763 | 0.0 | 2.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005904 | | | 3.00 Nlocal: 2339 ave 2339 max 2339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6058 ave 6058 max 6058 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: 134942 ave 134942 max 134942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134942 Ave neighs/atom = 57.6922 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.159 | 5.159 | 5.159 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -3558.7133 0 -3558.7133 1240.4938 27512.324 68 0 -3558.7299 0 -3558.7299 2497.123 27485.294 Loop time of 0.00823593 on 1 procs for 2 steps with 2339 atoms 121.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3558.71327435 -3558.72878501 -3558.7299004 Force two-norm initial, final = 38.0161 0.250692 Force max component initial, final = 35.3095 0.0560642 Final line search alpha, max atom move = 0.000144582 8.1059e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0072534 | 0.0072534 | 0.0072534 | 0.0 | 88.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 2.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008051 | | | 9.78 Nlocal: 2339 ave 2339 max 2339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6055 ave 6055 max 6055 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: 134890 ave 134890 max 134890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134890 Ave neighs/atom = 57.6699 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 13 42 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 5.297 | 5.297 | 5.297 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3558.7299 0 -3558.7299 2497.123 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2339 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: 2339 ave 2339 max 2339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6055 ave 6055 max 6055 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: 134890 ave 134890 max 134890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134890 Ave neighs/atom = 57.6699 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) = 5.297 | 5.297 | 5.297 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 -3558.7299 -3558.7299 34.643994 113.25593 7.0050537 2497.123 2497.123 -0.40560576 7493.0462 -1.2715012 2.2811467 1184.3023 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2339 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: 2339 ave 2339 max 2339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6055 ave 6055 max 6055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67445 ave 67445 max 67445 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134890 ave 134890 max 134890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134890 Ave neighs/atom = 57.6699 Neighbor list builds = 0 Dangerous builds = 0 2339 -3558.72990040345 eV 2.28114671258578 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00