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 = 2.88265 2.88265 2.88265 Created orthogonal box = (0 -53.4681 0) to (18.9028 53.4681 4.07668) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8356 4.97351 4.07668 Created 346 atoms create_atoms CPU = 0.00119114 secs 346 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8356 4.97351 4.07668 Created 346 atoms create_atoms CPU = 0.00104403 secs 346 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 5 25 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 688 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 5 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.975 | 4.975 | 4.975 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2558.5863 0 -2558.5863 33495.795 37 0 -2658.9832 0 -2658.9832 5888.5476 Loop time of 0.351893 on 1 procs for 37 steps with 688 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2558.58627308 -2658.98058484 -2658.98317886 Force two-norm initial, final = 150.609 0.20405 Force max component initial, final = 36.7766 0.0217843 Final line search alpha, max atom move = 1 0.0217843 Iterations, force evaluations = 37 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34007 | 0.34007 | 0.34007 | 0.0 | 96.64 Neigh | 0.0064521 | 0.0064521 | 0.0064521 | 0.0 | 1.83 Comm | 0.0035884 | 0.0035884 | 0.0035884 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001778 | | | 0.51 Nlocal: 688 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6932 ave 6932 max 6932 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: 172156 ave 172156 max 172156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172156 Ave neighs/atom = 250.227 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 : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.976 | 4.976 | 4.976 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -2658.9832 0 -2658.9832 5888.5476 8240.5788 40 0 -2659.0348 0 -2659.0348 1923.5479 8260.0332 Loop time of 0.02387 on 1 procs for 3 steps with 688 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 = -2658.98317886 -2659.03226856 -2659.03476405 Force two-norm initial, final = 43.1766 0.488246 Force max component initial, final = 42.0614 0.306444 Final line search alpha, max atom move = 0.000158358 4.85277e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022919 | 0.022919 | 0.022919 | 0.0 | 96.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007176 | | | 3.01 Nlocal: 688 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6967 ave 6967 max 6967 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: 167328 ave 167328 max 167328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167328 Ave neighs/atom = 243.209 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 5 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 5.114 | 5.114 | 5.114 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2659.0348 0 -2659.0348 1923.5479 Loop time of 9.53674e-07 on 1 procs for 0 steps with 688 atoms 209.7% 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: 688 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6972 ave 6972 max 6972 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: 164536 ave 164536 max 164536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164536 Ave neighs/atom = 239.151 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) = 5.114 | 5.114 | 5.114 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 -2659.0348 -2659.0348 18.900315 106.93616 4.086845 1923.5479 1923.5479 -59.432263 5884.8421 -54.766136 2.37463 692.62611 Loop time of 2.14577e-06 on 1 procs for 0 steps with 688 atoms 139.8% 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: 688 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6972 ave 6972 max 6972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82268 ave 82268 max 82268 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164536 ave 164536 max 164536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164536 Ave neighs/atom = 239.151 Neighbor list builds = 0 Dangerous builds = 0 688 -2659.03476405289 eV 2.37462996887288 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00