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 = 3.60735 3.60735 3.60735 Created orthogonal box = (0 -46.2003 0) to (23.0983 46.2003 3.60735) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.07036 5.07036 3.60735 Created 329 atoms create_atoms CPU = 0.000473976 secs 329 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.07036 5.07036 3.60735 Created 329 atoms create_atoms CPU = 0.000236034 secs 329 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 4 16 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 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 654 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 4 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 6.219 | 6.219 | 6.219 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2253.7766 0 -2253.7766 19135.845 50 0 -2302.0263 0 -2302.0263 -435.56022 Loop time of 1.26636 on 1 procs for 50 steps with 654 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 = -2253.77664091 -2302.02413112 -2302.02629836 Force two-norm initial, final = 45.0189 0.192069 Force max component initial, final = 13.7421 0.0422152 Final line search alpha, max atom move = 1 0.0422152 Iterations, force evaluations = 50 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2358 | 1.2358 | 1.2358 | 0.0 | 97.58 Neigh | 0.019083 | 0.019083 | 0.019083 | 0.0 | 1.51 Comm | 0.0089686 | 0.0089686 | 0.0089686 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002536 | | | 0.20 Nlocal: 654 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12954 ave 12954 max 12954 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: 411858 ave 411858 max 411858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411858 Ave neighs/atom = 629.752 Neighbor list builds = 2 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.219 | 6.219 | 6.219 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -2302.0263 0 -2302.0263 -435.56022 7699.1642 54 0 -2302.0663 0 -2302.0663 -2039.4187 7708.0286 Loop time of 0.101114 on 1 procs for 4 steps with 654 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 = -2302.02629836 -2302.06521713 -2302.0662787 Force two-norm initial, final = 18.5007 0.283818 Force max component initial, final = 15.8453 0.127288 Final line search alpha, max atom move = 0.000406522 5.17452e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09889 | 0.09889 | 0.09889 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001611 | | | 1.59 Nlocal: 654 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12914 ave 12914 max 12914 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: 411358 ave 411358 max 411358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411358 Ave neighs/atom = 628.988 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 4 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 6.357 | 6.357 | 6.357 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2302.0663 0 -2302.0663 -2039.4187 Loop time of 9.53674e-07 on 1 procs for 0 steps with 654 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: 654 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12922 ave 12922 max 12922 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: 411192 ave 411192 max 411192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411192 Ave neighs/atom = 628.734 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) = 6.357 | 6.357 | 6.357 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 -2302.0663 -2302.0663 23.042737 92.400525 3.6202188 -2039.4187 -2039.4187 26.394073 -6160.8054 16.155241 2.2764489 134.07746 Loop time of 1.90735e-06 on 1 procs for 0 steps with 654 atoms 157.3% 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: 654 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12922 ave 12922 max 12922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205596 ave 205596 max 205596 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 411192 ave 411192 max 411192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411192 Ave neighs/atom = 628.734 Neighbor list builds = 0 Dangerous builds = 0 654 -2302.06627869953 eV 2.27644887993339 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01