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 -49.5079 0) to (11.6683 49.5079 4.97537) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.30377 6.00053 4.97537 Created 266 atoms create_atoms CPU = 0.00039196 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.30377 6.00053 4.97537 Created 266 atoms create_atoms CPU = 0.000270128 secs 266 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 = 3 21 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 6 atoms, new total = 526 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 = 3 21 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) = 4.998 | 4.998 | 4.998 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2285.738 0 -2285.738 15437.573 35 0 -2298.5759 0 -2298.5759 278.45132 Loop time of 0.227586 on 1 procs for 35 steps with 526 atoms 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2285.73797464 -2298.57397554 -2298.57593312 Force two-norm initial, final = 36.1429 0.148705 Force max component initial, final = 9.84588 0.0267521 Final line search alpha, max atom move = 1 0.0267521 Iterations, force evaluations = 35 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22069 | 0.22069 | 0.22069 | 0.0 | 96.97 Neigh | 0.002985 | 0.002985 | 0.002985 | 0.0 | 1.31 Comm | 0.0025191 | 0.0025191 | 0.0025191 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001392 | | | 0.61 Nlocal: 526 ave 526 max 526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7744 ave 7744 max 7744 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: 169956 ave 169956 max 169956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169956 Ave neighs/atom = 323.11 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) = 4.998 | 4.998 | 4.998 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -2298.5759 0 -2298.5759 278.45132 5748.27 37 0 -2298.579 0 -2298.579 312.21749 5748.1463 Loop time of 0.0216789 on 1 procs for 2 steps with 526 atoms 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2298.57593312 -2298.57896282 -2298.57899305 Force two-norm initial, final = 6.11485 0.151602 Force max component initial, final = 4.52667 0.024659 Final line search alpha, max atom move = 0.0012794 3.15486e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020882 | 0.020882 | 0.020882 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005579 | | | 2.57 Nlocal: 526 ave 526 max 526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7744 ave 7744 max 7744 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: 170252 ave 170252 max 170252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170252 Ave neighs/atom = 323.673 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 = 3 21 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) = 5.136 | 5.136 | 5.136 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2298.579 0 -2298.579 312.21749 Loop time of 9.53674e-07 on 1 procs for 0 steps with 526 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: 526 ave 526 max 526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7744 ave 7744 max 7744 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: 170300 ave 170300 max 170300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170300 Ave neighs/atom = 323.764 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) = 5.136 | 5.136 | 5.136 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 -2298.579 -2298.579 11.659884 99.015741 4.9788534 312.21749 312.21749 6.1785548 928.69015 1.7837528 2.2358983 235.86337 Loop time of 9.53674e-07 on 1 procs for 0 steps with 526 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: 526 ave 526 max 526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7744 ave 7744 max 7744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85150 ave 85150 max 85150 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 170300 ave 170300 max 170300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170300 Ave neighs/atom = 323.764 Neighbor list builds = 0 Dangerous builds = 0 526 -2298.57899305472 eV 2.23589832415676 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00