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 = 3.51812 3.51812 3.51812 Created orthogonal box = (0 -37.5668 0) to (26.5612 37.5668 4.97537) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.12585 5.93104 4.97537 Created 458 atoms create_atoms CPU = 0.000264168 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.12585 5.93104 4.97537 Created 458 atoms create_atoms CPU = 0.000174046 secs 458 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 16 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 906 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 5.433 | 5.433 | 5.433 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3908.2375 0 -3908.2375 31155.447 35 0 -3951.6973 0 -3951.6973 -175.69504 Loop time of 0.468002 on 1 procs for 35 steps with 906 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3908.23748766 -3951.69352889 -3951.69729272 Force two-norm initial, final = 113.519 0.197889 Force max component initial, final = 31.8775 0.0429753 Final line search alpha, max atom move = 1 0.0429753 Iterations, force evaluations = 35 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4575 | 0.4575 | 0.4575 | 0.0 | 97.76 Neigh | 0.005599 | 0.005599 | 0.005599 | 0.0 | 1.20 Comm | 0.003267 | 0.003267 | 0.003267 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001632 | | | 0.35 Nlocal: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8864 ave 8864 max 8864 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: 292964 ave 292964 max 292964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 292964 Ave neighs/atom = 323.36 Neighbor list builds = 1 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.433 | 5.433 | 5.433 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -3951.6973 0 -3951.6973 -175.69504 9929.0542 37 0 -3951.7079 0 -3951.7079 -52.976554 9928.2917 Loop time of 0.025908 on 1 procs for 2 steps with 906 atoms 115.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3951.69729272 -3951.70779938 -3951.70791547 Force two-norm initial, final = 14.5845 0.612095 Force max component initial, final = 10.6083 0.526468 Final line search alpha, max atom move = 0.00047938 0.000252378 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025255 | 0.025255 | 0.025255 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004766 | | | 1.84 Nlocal: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8864 ave 8864 max 8864 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: 294708 ave 294708 max 294708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294708 Ave neighs/atom = 325.285 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 5.952 | 5.952 | 5.952 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3951.7079 0 -3951.7079 -52.976554 Loop time of 9.53674e-07 on 1 procs for 0 steps with 906 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: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8864 ave 8864 max 8864 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: 295044 ave 295044 max 295044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295044 Ave neighs/atom = 325.656 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) = 5.952 | 5.952 | 5.952 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 -3951.7079 -3951.7079 26.533792 75.133545 4.9801375 -52.976554 -52.976554 -38.518296 -205.45137 85.040007 2.2070722 631.50647 Loop time of 9.53674e-07 on 1 procs for 0 steps with 906 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: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8864 ave 8864 max 8864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147522 ave 147522 max 147522 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295044 ave 295044 max 295044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295044 Ave neighs/atom = 325.656 Neighbor list builds = 0 Dangerous builds = 0 906 -3951.70791547304 eV 2.20707221452553 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00