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 = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -41.8932 0) to (10.4725 41.8932 3.31169) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.18899 4.18899 3.31169 Created 162 atoms create_atoms CPU = 0.000118971 secs 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.18899 4.18899 3.31169 Created 162 atoms create_atoms CPU = 6.91414e-05 secs 162 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 3 23 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 314 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 3 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.482 | 4.482 | 4.482 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1211.1434 0 -1211.1434 669.10389 67 0 -1216.3448 0 -1216.3448 54859.3 Loop time of 0.228593 on 1 procs for 67 steps with 314 atoms 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1211.14336265 -1216.34393019 -1216.34481828 Force two-norm initial, final = 8.48283 0.187127 Force max component initial, final = 3.53708 0.0275423 Final line search alpha, max atom move = 1 0.0275423 Iterations, force evaluations = 67 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22327 | 0.22327 | 0.22327 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037978 | 0.0037978 | 0.0037978 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001525 | | | 0.67 Nlocal: 314 ave 314 max 314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4667 ave 4667 max 4667 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: 61684 ave 61684 max 61684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61684 Ave neighs/atom = 196.446 Neighbor list builds = 0 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.482 | 4.482 | 4.482 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -1216.3448 0 -1216.3448 54859.3 2905.8449 78 0 -1216.869 0 -1216.869 14713.973 2950.3973 Loop time of 0.0261819 on 1 procs for 11 steps with 314 atoms 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1216.34481828 -1216.86864809 -1216.86898662 Force two-norm initial, final = 105.952 1.46403 Force max component initial, final = 80.1773 1.21704 Final line search alpha, max atom move = 0.000888473 0.00108131 Iterations, force evaluations = 11 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024615 | 0.024615 | 0.024615 | 0.0 | 94.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001176 | | | 4.49 Nlocal: 314 ave 314 max 314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4618 ave 4618 max 4618 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: 60752 ave 60752 max 60752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60752 Ave neighs/atom = 193.478 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 3 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.62 | 4.62 | 4.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1216.869 0 -1216.869 14713.973 Loop time of 9.53674e-07 on 1 procs for 0 steps with 314 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: 314 ave 314 max 314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4603 ave 4603 max 4603 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: 60516 ave 60516 max 60516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60516 Ave neighs/atom = 192.726 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) = 4.62 | 4.62 | 4.62 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 -1216.869 -1216.869 10.560939 83.786431 3.3342969 14713.973 14713.973 -666.48307 45015.071 -206.67024 2.2134328 200.13077 Loop time of 9.53674e-07 on 1 procs for 0 steps with 314 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: 314 ave 314 max 314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4603 ave 4603 max 4603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30258 ave 30258 max 30258 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60516 ave 60516 max 60516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60516 Ave neighs/atom = 192.726 Neighbor list builds = 0 Dangerous builds = 0 314 -1216.86898661565 eV 2.21343279769145 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00