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 = 3.70048 3.70048 3.70048 Created orthogonal box = (0 -44.7167 0) to (54.762 44.7167 9.06428) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.25115 5.51256 6.04285 Created 1755 atoms create_atoms CPU = 0.000576019 secs 1755 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.25115 5.51256 6.04285 Created 1755 atoms create_atoms CPU = 0.000519037 secs 1755 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 15 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 66 atoms, new total = 3444 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 15 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 6.63 | 6.63 | 6.63 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13588.436 0 -13588.436 -417.53591 490 0 -13872.592 0 -13872.592 -74225.827 Loop time of 15.047 on 1 procs for 490 steps with 3444 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 = -13588.4355777 -13872.579124 -13872.5916191 Force two-norm initial, final = 90.743 0.339855 Force max component initial, final = 20.3724 0.0563166 Final line search alpha, max atom move = 1 0.0563166 Iterations, force evaluations = 490 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.682 | 14.682 | 14.682 | 0.0 | 97.57 Neigh | 0.23465 | 0.23465 | 0.23465 | 0.0 | 1.56 Comm | 0.064793 | 0.064793 | 0.064793 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06588 | | | 0.44 Nlocal: 3444 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10681 ave 10681 max 10681 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: 527592 ave 527592 max 527592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527592 Ave neighs/atom = 153.192 Neighbor list builds = 17 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 : 490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.011 | 7.011 | 7.011 Mbytes Step Temp E_pair E_mol TotEng Press Volume 490 0 -13872.592 0 -13872.592 -74225.827 44392.813 519 0 -13909.268 0 -13909.268 -19024.396 42869.298 Loop time of 0.461513 on 1 procs for 29 steps with 3444 atoms 101.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13872.5916191 -13909.2677404 -13909.2681435 Force two-norm initial, final = 2709.44 6.9075 Force max component initial, final = 2374.69 4.03876 Final line search alpha, max atom move = 0.000342597 0.00138367 Iterations, force evaluations = 29 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43942 | 0.43942 | 0.43942 | 0.0 | 95.21 Neigh | 0.011643 | 0.011643 | 0.011643 | 0.0 | 2.52 Comm | 0.0019765 | 0.0019765 | 0.0019765 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008473 | | | 1.84 Nlocal: 3444 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10849 ave 10849 max 10849 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: 533956 ave 533956 max 533956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533956 Ave neighs/atom = 155.039 Neighbor list builds = 1 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 7.149 | 7.149 | 7.149 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13909.268 0 -13909.268 -19024.396 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3444 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: 3444 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10819 ave 10819 max 10819 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: 535468 ave 535468 max 535468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535468 Ave neighs/atom = 155.479 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) = 7.149 | 7.149 | 7.149 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 -13909.268 -13909.268 53.227337 89.433433 9.0055809 -19024.396 -19024.396 146.71241 -57345.541 125.64131 2.3693493 7753.8319 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3444 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: 3444 ave 3444 max 3444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10819 ave 10819 max 10819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 267734 ave 267734 max 267734 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535468 ave 535468 max 535468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535468 Ave neighs/atom = 155.479 Neighbor list builds = 0 Dangerous builds = 0 3444 -13909.2681434658 eV 2.36934925503397 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15