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 = 3.63857 3.63857 3.63857 Created orthogonal box = (0 -54.9448 0) to (38.8493 54.9448 5.14571) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1341 5.30134 5.14571 Created 916 atoms create_atoms CPU = 0.000592947 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1341 5.30134 5.14571 Created 916 atoms create_atoms CPU = 0.000449896 secs 916 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 23 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1808 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.81 | 6.81 | 6.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6118.9276 0 -6118.9276 -751.01731 47 0 -6141.9969 0 -6141.9969 -9857.4407 Loop time of 1.1342 on 1 procs for 47 steps with 1808 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 = -6118.92755904 -6141.99154363 -6141.99692478 Force two-norm initial, final = 21.1349 0.202788 Force max component initial, final = 4.83004 0.0117773 Final line search alpha, max atom move = 1 0.0117773 Iterations, force evaluations = 47 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1234 | 1.1234 | 1.1234 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069349 | 0.0069349 | 0.0069349 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003848 | | | 0.34 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13234 ave 13234 max 13234 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: 571672 ave 571672 max 571672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571672 Ave neighs/atom = 316.19 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.811 | 6.811 | 6.811 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -6141.9969 0 -6141.9969 -9857.4407 21967.734 51 0 -6142.344 0 -6142.344 -1745.0982 21842.447 Loop time of 0.0910449 on 1 procs for 4 steps with 1808 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6141.99692477 -6142.34263029 -6142.34398292 Force two-norm initial, final = 171.693 2.92776 Force max component initial, final = 129.344 2.91546 Final line search alpha, max atom move = 0.000106378 0.000310141 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089065 | 0.089065 | 0.089065 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001496 | | | 1.64 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13274 ave 13274 max 13274 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: 574096 ave 574096 max 574096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574096 Ave neighs/atom = 317.531 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.949 | 6.949 | 6.949 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6142.344 0 -6142.344 -1745.0982 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13304 ave 13304 max 13304 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: 574192 ave 574192 max 574192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574192 Ave neighs/atom = 317.584 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) = 6.949 | 6.949 | 6.949 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 -6142.344 -6142.344 38.755098 109.88963 5.1287995 -1745.0982 -1745.0982 213.33505 -5442.2413 -6.3884221 2.3935947 592.57055 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13304 ave 13304 max 13304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 287096 ave 287096 max 287096 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574192 ave 574192 max 574192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574192 Ave neighs/atom = 317.584 Neighbor list builds = 0 Dangerous builds = 0 1808 -6142.34398291757 eV 2.39359466710428 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01