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 = 4.0502 4.0502 4.0502 Created orthogonal box = (0 -44.3718 0) to (9.05652 44.3718 9.92092) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.43391 5.9157 6.61395 Created 242 atoms create_atoms CPU = 0.000187874 secs 242 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.43391 5.9157 6.61395 Created 242 atoms create_atoms CPU = 8.79765e-05 secs 242 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 3 22 3 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 8.40393 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 472 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 3 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 4.542 | 4.542 | 4.542 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1682.6106 0 -1682.6106 -3324.6168 16 0 -1686.7084 0 -1686.7084 -4873.7847 Loop time of 0.0330062 on 1 procs for 16 steps with 472 atoms 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1682.61062113 -1686.70729966 -1686.70844546 Force two-norm initial, final = 5.31756 0.0677785 Force max component initial, final = 1.64978 0.0125453 Final line search alpha, max atom move = 1 0.0125453 Iterations, force evaluations = 16 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032165 | 0.032165 | 0.032165 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00034 | | | 1.03 Nlocal: 472 ave 472 max 472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3971 ave 3971 max 3971 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: 65376 ave 65376 max 65376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65376 Ave neighs/atom = 138.508 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 : 16 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16 0 -1686.7084 0 -1686.7084 -4873.7847 7973.5217 21 0 -1686.7948 0 -1686.7948 -217.63384 7924.8506 Loop time of 0.0106959 on 1 procs for 5 steps with 472 atoms 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1686.70844546 -1686.79445644 -1686.7948261 Force two-norm initial, final = 36.7859 0.101285 Force max component initial, final = 28.715 0.0246312 Final line search alpha, max atom move = 0.000857038 2.11099e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010099 | 0.010099 | 0.010099 | 0.0 | 94.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000421 | | | 3.94 Nlocal: 472 ave 472 max 472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3956 ave 3956 max 3956 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: 65676 ave 65676 max 65676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65676 Ave neighs/atom = 139.144 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 3 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 4.679 | 4.679 | 4.679 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1686.7948 0 -1686.7948 -217.63384 Loop time of 9.53674e-07 on 1 procs for 0 steps with 472 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: 472 ave 472 max 472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3971 ave 3971 max 3971 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: 65744 ave 65744 max 65744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65744 Ave neighs/atom = 139.288 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) = 4.679 | 4.679 | 4.679 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 -1686.7948 -1686.7948 9.0372682 88.743528 9.8813713 -217.63384 -217.63384 -1.9209512 -652.52902 1.5484501 2.5442408 402.9143 Loop time of 1.19209e-06 on 1 procs for 0 steps with 472 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 | | 1.192e-06 | | |100.00 Nlocal: 472 ave 472 max 472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3971 ave 3971 max 3971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32872 ave 32872 max 32872 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65744 ave 65744 max 65744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65744 Ave neighs/atom = 139.288 Neighbor list builds = 0 Dangerous builds = 0 472 -1686.79482610303 eV 2.5442408197398 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00