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 = 4.04526 4.04526 4.04526 Created orthogonal box = (0 -72.8187 0) to (51.4878 72.8187 5.72086) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.99216 6.7421 5.72086 Created 1298 atoms create_atoms CPU = 0.00107813 secs 1298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.99216 6.7421 5.72086 Created 1298 atoms create_atoms CPU = 0.000941038 secs 1298 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 13 35 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 2582 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 13 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 6.149 | 6.149 | 6.149 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8763.5751 0 -8763.5751 2738.8625 43 0 -8788.6195 0 -8788.6195 243.87377 Loop time of 0.612151 on 1 procs for 43 steps with 2582 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8763.57508472 -8788.61127476 -8788.61950402 Force two-norm initial, final = 29.5987 0.206347 Force max component initial, final = 6.79491 0.0315355 Final line search alpha, max atom move = 1 0.0315355 Iterations, force evaluations = 43 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57997 | 0.57997 | 0.57997 | 0.0 | 94.74 Neigh | 0.022378 | 0.022378 | 0.022378 | 0.0 | 3.66 Comm | 0.0056951 | 0.0056951 | 0.0056951 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004111 | | | 0.67 Nlocal: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12730 ave 12730 max 12730 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: 363860 ave 363860 max 363860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363860 Ave neighs/atom = 140.922 Neighbor list builds = 2 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.149 | 6.149 | 6.149 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -8788.6195 0 -8788.6195 243.87377 42898.132 44 0 -8788.6202 0 -8788.6202 370.76277 42891.189 Loop time of 0.022162 on 1 procs for 1 steps with 2582 atoms 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8788.61950402 -8788.61950402 -8788.62016386 Force two-norm initial, final = 5.63413 2.99775 Force max component initial, final = 5.43664 2.90099 Final line search alpha, max atom move = 0.000183937 0.000533599 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021495 | 0.021495 | 0.021495 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004809 | | | 2.17 Nlocal: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12730 ave 12730 max 12730 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: 363576 ave 363576 max 363576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363576 Ave neighs/atom = 140.812 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 13 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 6.287 | 6.287 | 6.287 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8788.6202 0 -8788.6202 370.76277 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2582 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: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12730 ave 12730 max 12730 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: 363576 ave 363576 max 363576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363576 Ave neighs/atom = 140.812 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) = 6.287 | 6.287 | 6.287 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 -8788.6202 -8788.6202 51.490822 145.63744 5.7195942 370.76277 370.76277 108.37118 976.77792 27.13922 2.5910422 1354.6409 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2582 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: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12730 ave 12730 max 12730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181788 ave 181788 max 181788 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363576 ave 363576 max 363576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363576 Ave neighs/atom = 140.812 Neighbor list builds = 0 Dangerous builds = 0 2582 -8788.62016386254 eV 2.59104217631108 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00