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 = 3.52 3.52 3.52 Created orthogonal box = (0 -63.3635 0) to (44.8023 63.3635 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.08426 5.86667 4.97803 Created 1298 atoms create_atoms CPU = 0.00113201 secs 1298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.08426 5.86667 4.97803 Created 1298 atoms create_atoms CPU = 0.000945807 secs 1298 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.90187, bins = 12 33 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 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 2582 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.90187, bins = 12 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.54 | 6.54 | 6.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11394.996 0 -11394.996 3681.02 55 0 -11456.612 0 -11456.612 -2561.099 Loop time of 0.92111 on 1 procs for 55 steps with 2582 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11394.9963424 -11456.6023658 -11456.6117327 Force two-norm initial, final = 42.4723 0.405237 Force max component initial, final = 6.94308 0.0970825 Final line search alpha, max atom move = 0.786588 0.076364 Iterations, force evaluations = 55 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88628 | 0.88628 | 0.88628 | 0.0 | 96.22 Neigh | 0.02111 | 0.02111 | 0.02111 | 0.0 | 2.29 Comm | 0.0081894 | 0.0081894 | 0.0081894 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005527 | | | 0.60 Nlocal: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13002 ave 13002 max 13002 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: 454852 ave 454852 max 454852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 454852 Ave neighs/atom = 176.163 Neighbor list builds = 2 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.541 | 6.541 | 6.541 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -11456.612 0 -11456.612 -2561.099 28263.563 56 0 -11456.623 0 -11456.623 -1182.6941 28242.665 Loop time of 0.0341721 on 1 procs for 1 steps with 2582 atoms 117.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11456.6117327 -11456.6117327 -11456.6227816 Force two-norm initial, final = 41.8608 0.81177 Force max component initial, final = 32.7604 0.5093 Final line search alpha, max atom move = 3.05247e-05 1.55462e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033296 | 0.033296 | 0.033296 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006452 | | | 1.89 Nlocal: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13002 ave 13002 max 13002 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: 455060 ave 455060 max 455060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 455060 Ave neighs/atom = 176.243 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.90187, bins = 12 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.678 | 6.678 | 6.678 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11456.623 0 -11456.623 -1182.6941 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2582 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: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13002 ave 13002 max 13002 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: 455100 ave 455100 max 455100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 455100 Ave neighs/atom = 176.259 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) = 6.678 | 6.678 | 6.678 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 -11456.623 -11456.623 44.783823 126.72702 4.9764 -1182.6941 -1182.6941 -28.880137 -3546.6512 27.448972 2.3270477 1238.5943 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2582 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 | | 2.146e-06 | | |100.00 Nlocal: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13002 ave 13002 max 13002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 227550 ave 227550 max 227550 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 455100 ave 455100 max 455100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 455100 Ave neighs/atom = 176.259 Neighbor list builds = 0 Dangerous builds = 0 2582 -11456.6227815239 eV 2.32704768790095 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01