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 = 3.52401 3.52401 3.52401 Created orthogonal box = (0 -42.2917 0) to (14.9511 42.2917 4.9837) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9837 5.87335 4.9837 Created 292 atoms create_atoms CPU = 0.000211 secs 292 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9837 5.87335 4.9837 Created 292 atoms create_atoms CPU = 0.000115871 secs 292 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 4 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 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 572 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 4 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 4.923 | 4.923 | 4.923 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2563.7203 0 -2563.7203 7689.9 74 0 -2579.0276 0 -2579.0276 1440.716 Loop time of 0.289883 on 1 procs for 74 steps with 572 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 = -2563.72028243 -2579.02508594 -2579.02762226 Force two-norm initial, final = 26.3259 0.187031 Force max component initial, final = 6.41526 0.0309144 Final line search alpha, max atom move = 1 0.0309144 Iterations, force evaluations = 74 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2834 | 0.2834 | 0.2834 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039897 | 0.0039897 | 0.0039897 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002492 | | | 0.86 Nlocal: 572 ave 572 max 572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4868 ave 4868 max 4868 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: 99624 ave 99624 max 99624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99624 Ave neighs/atom = 174.168 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 : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.923 | 4.923 | 4.923 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74 0 -2579.0276 0 -2579.0276 1440.716 6302.4624 75 0 -2579.0288 0 -2579.0288 2052.6381 6300.3349 Loop time of 0.00554991 on 1 procs for 1 steps with 572 atoms 180.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2579.02762226 -2579.02762226 -2579.02876279 Force two-norm initial, final = 4.25907 2.04101 Force max component initial, final = 4.03594 1.92684 Final line search alpha, max atom move = 0.000247774 0.00047742 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0053144 | 0.0053144 | 0.0053144 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001681 | | | 3.03 Nlocal: 572 ave 572 max 572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4876 ave 4876 max 4876 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: 99480 ave 99480 max 99480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99480 Ave neighs/atom = 173.916 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 4 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 5.061 | 5.061 | 5.061 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2579.0288 0 -2579.0288 2052.6381 Loop time of 9.53674e-07 on 1 procs for 0 steps with 572 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: 572 ave 572 max 572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 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: 99480 ave 99480 max 99480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99480 Ave neighs/atom = 173.916 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) = 5.061 | 5.061 | 5.061 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 -2579.0288 -2579.0288 14.943535 84.5833 4.9845466 2052.6381 2052.6381 164.3094 5503.5271 490.07783 2.2841681 349.26094 Loop time of 9.53674e-07 on 1 procs for 0 steps with 572 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: 572 ave 572 max 572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4884 ave 4884 max 4884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49740 ave 49740 max 49740 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99480 ave 99480 max 99480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99480 Ave neighs/atom = 173.916 Neighbor list builds = 0 Dangerous builds = 0 572 -2579.02876278768 eV 2.2841681053139 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00