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 = 3.61481 3.61481 3.61481 Created orthogonal box = (0 -56.4688 0) to (28.2326 56.4688 3.61481) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.09112 5.09112 3.61481 Created 489 atoms create_atoms CPU = 0.000283003 secs 489 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.09112 5.09112 3.61481 Created 489 atoms create_atoms CPU = 0.000154018 secs 489 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 6 21 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 11.0375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 972 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 6.289 | 6.289 | 6.289 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3410.4703 0 -3410.4703 7751.4565 70 0 -3434.1077 0 -3434.1077 -4154.5958 Loop time of 1.54483 on 1 procs for 70 steps with 972 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3410.47033692 -3434.10467428 -3434.10771494 Force two-norm initial, final = 20.5364 0.159279 Force max component initial, final = 5.50252 0.0600557 Final line search alpha, max atom move = 1 0.0600557 Iterations, force evaluations = 70 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5162 | 1.5162 | 1.5162 | 0.0 | 98.14 Neigh | 0.014603 | 0.014603 | 0.014603 | 0.0 | 0.95 Comm | 0.010555 | 0.010555 | 0.010555 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003508 | | | 0.23 Nlocal: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14482 ave 14482 max 14482 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: 448206 ave 448206 max 448206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448206 Ave neighs/atom = 461.117 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 : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.29 | 6.29 | 6.29 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -3434.1077 0 -3434.1077 -4154.5958 11525.91 72 0 -3434.1346 0 -3434.1346 -1212.2162 11500.899 Loop time of 0.056802 on 1 procs for 2 steps with 972 atoms 105.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3434.10771494 -3434.13309918 -3434.13459132 Force two-norm initial, final = 34.423 2.30345 Force max component initial, final = 28.3896 2.18195 Final line search alpha, max atom move = 0.000135989 0.000296721 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055645 | 0.055645 | 0.055645 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007851 | | | 1.38 Nlocal: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14596 ave 14596 max 14596 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: 448148 ave 448148 max 448148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448148 Ave neighs/atom = 461.058 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 6.428 | 6.428 | 6.428 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3434.1346 0 -3434.1346 -1212.2162 Loop time of 1.90735e-06 on 1 procs for 0 steps with 972 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: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14612 ave 14612 max 14612 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: 448596 ave 448596 max 448596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448596 Ave neighs/atom = 461.519 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) = 6.428 | 6.428 | 6.428 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 -3434.1346 -3434.1346 28.194028 112.93761 3.6119032 -1212.2162 -1212.2162 -100.27431 -3840.0949 303.72059 2.2737904 149.24728 Loop time of 1.90735e-06 on 1 procs for 0 steps with 972 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: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14612 ave 14612 max 14612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 224298 ave 224298 max 224298 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 448596 ave 448596 max 448596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448596 Ave neighs/atom = 461.519 Neighbor list builds = 0 Dangerous builds = 0 972 -3434.13459132221 eV 2.27379038266979 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01