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 = 3.65837 3.65837 3.65837 Created orthogonal box = (0 -62.9446 0) to (31.4705 62.9446 3.65837) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.10332 5.10332 3.65837 Created 594 atoms create_atoms CPU = 0.000294924 secs 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.10332 5.10332 3.65837 Created 594 atoms create_atoms CPU = 0.00019002 secs 594 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 35 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1184 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.056 | 5.056 | 5.056 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4681.6212 0 -4681.6212 13145.422 242 0 -4740.3337 0 -4740.3337 -1496.4493 Loop time of 1.75669 on 1 procs for 242 steps with 1184 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4681.62119826 -4740.32915214 -4740.33368925 Force two-norm initial, final = 43.3729 0.209893 Force max component initial, final = 10.969 0.0532405 Final line search alpha, max atom move = 1 0.0532405 Iterations, force evaluations = 242 461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7043 | 1.7043 | 1.7043 | 0.0 | 97.02 Neigh | 0.016461 | 0.016461 | 0.016461 | 0.0 | 0.94 Comm | 0.023159 | 0.023159 | 0.023159 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01276 | | | 0.73 Nlocal: 1184 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8571 ave 8571 max 8571 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: 165020 ave 165020 max 165020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165020 Ave neighs/atom = 139.375 Neighbor list builds = 4 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 : 242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.056 | 5.056 | 5.056 Mbytes Step Temp E_pair E_mol TotEng Press Volume 242 0 -4740.3337 0 -4740.3337 -1496.4493 14493.676 281 0 -4749.131 0 -4749.131 -19175.049 14773.008 Loop time of 0.176535 on 1 procs for 39 steps with 1184 atoms 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4740.33368925 -4749.13032979 -4749.13098757 Force two-norm initial, final = 434.304 1.16126 Force max component initial, final = 425.495 0.224905 Final line search alpha, max atom move = 0.00023614 5.3109e-05 Iterations, force evaluations = 39 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16707 | 0.16707 | 0.16707 | 0.0 | 94.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021133 | 0.0021133 | 0.0021133 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007354 | | | 4.17 Nlocal: 1184 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8571 ave 8571 max 8571 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: 165540 ave 165540 max 165540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165540 Ave neighs/atom = 139.814 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.195 | 5.195 | 5.195 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4749.131 0 -4749.131 -19175.049 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1184 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: 1184 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8611 ave 8611 max 8611 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: 165110 ave 165110 max 165110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165110 Ave neighs/atom = 139.451 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) = 5.195 | 5.195 | 5.195 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 -4749.131 -4749.131 30.962064 125.88915 3.7901006 -19175.049 -19175.049 23.997535 -57559.821 10.675717 2.2925978 366.61744 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1184 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 | | 1.907e-06 | | |100.00 Nlocal: 1184 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8611 ave 8611 max 8611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82555 ave 82555 max 82555 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 165110 ave 165110 max 165110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165110 Ave neighs/atom = 139.451 Neighbor list builds = 0 Dangerous builds = 0 1184 -4749.13098756851 eV 2.29259782506116 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02