LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.14096 3.14096 3.14096 Created orthogonal box = (0 -59.2667 0) to (29.6318 59.2667 3.14096) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.32824 4.32824 3.14096 Created 357 atoms create_atoms CPU = 0.00061202 secs 357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.32824 4.32824 3.14096 Created 357 atoms create_atoms CPU = 0.000337124 secs 357 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 6 21 1 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 11.5437 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 706 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 5.413 | 5.413 | 5.413 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4622.0685 0 -4622.0685 29917.326 65 0 -4749.3156 0 -4749.3156 -13627.412 Loop time of 1.49556 on 1 procs for 65 steps with 706 atoms 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4622.06849904 -4749.31162389 -4749.31555366 Force two-norm initial, final = 227.542 0.331242 Force max component initial, final = 100.763 0.0927997 Final line search alpha, max atom move = 1 0.0927997 Iterations, force evaluations = 65 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4693 | 1.4693 | 1.4693 | 0.0 | 98.25 Neigh | 0.010385 | 0.010385 | 0.010385 | 0.0 | 0.69 Comm | 0.012048 | 0.012048 | 0.012048 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0038 | | | 0.25 Nlocal: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11946 ave 11946 max 11946 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: 287228 ave 287228 max 287228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287228 Ave neighs/atom = 406.839 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.413 | 5.413 | 5.413 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -4749.3156 0 -4749.3156 -13627.412 11032.181 108 0 -4754.9216 0 -4754.9216 27107.638 10870.598 Loop time of 0.591315 on 1 procs for 43 steps with 706 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4749.31555366 -4754.91714884 -4754.9215572 Force two-norm initial, final = 321.988 9.22483 Force max component initial, final = 321.006 7.20611 Final line search alpha, max atom move = 9.47859e-05 0.000683037 Iterations, force evaluations = 43 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57188 | 0.57188 | 0.57188 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004385 | 0.004385 | 0.004385 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01505 | | | 2.54 Nlocal: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11238 ave 11238 max 11238 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: 286906 ave 286906 max 286906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286906 Ave neighs/atom = 406.382 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 5.555 | 5.555 | 5.555 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4754.9216 0 -4754.9216 27107.638 Loop time of 9.53674e-07 on 1 procs for 0 steps with 706 atoms 314.6% 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: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12650 ave 12650 max 12650 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: 291420 ave 291420 max 291420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 291420 Ave neighs/atom = 412.776 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) = 5.555 | 5.555 | 5.555 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 -4754.9216 -4754.9216 30.105007 118.53342 3.0463086 27107.638 27107.638 -522.54528 82875.535 -1030.0747 2.5375259 507.98818 Loop time of 9.53674e-07 on 1 procs for 0 steps with 706 atoms 419.4% 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: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12650 ave 12650 max 12650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 145710 ave 145710 max 145710 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 291420 ave 291420 max 291420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 291420 Ave neighs/atom = 412.776 Neighbor list builds = 0 Dangerous builds = 0 706 -4754.92155719586 eV 2.53752588637882 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02