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 = 3.51962 3.51962 3.51962 Created orthogonal box = (0 -54.9817 0) to (27.4891 54.9817 3.51962) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.95705 4.95705 3.51962 Created 490 atoms create_atoms CPU = 0.000289202 secs 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.95705 4.95705 3.51962 Created 490 atoms create_atoms CPU = 0.000185013 secs 490 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 = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 8 30 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 7.56501 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 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 = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 8 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.56501 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) = 5.033 | 5.033 | 5.033 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4278.5281 0 -4278.5281 14536.301 68 0 -4316.1677 0 -4316.1677 -2243.0919 Loop time of 0.481213 on 1 procs for 68 steps with 972 atoms 101.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4278.52812299 -4316.16358175 -4316.16770533 Force two-norm initial, final = 43.0043 0.226226 Force max component initial, final = 14.3612 0.0401864 Final line search alpha, max atom move = 1 0.0401864 Iterations, force evaluations = 68 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46668 | 0.46668 | 0.46668 | 0.0 | 96.98 Neigh | 0.004575 | 0.004575 | 0.004575 | 0.0 | 0.95 Comm | 0.0067513 | 0.0067513 | 0.0067513 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003211 | | | 0.67 Nlocal: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8441 ave 8441 max 8441 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: 168168 ave 168168 max 168168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168168 Ave neighs/atom = 173.012 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.033 | 5.033 | 5.033 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -4316.1677 0 -4316.1677 -2243.0919 10639.087 70 0 -4316.1768 0 -4316.1768 -604.17551 10629.215 Loop time of 0.168604 on 1 procs for 2 steps with 972 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4316.16770533 -4316.17677941 -4316.17677941 Force two-norm initial, final = 19.0882 3.46909 Force max component initial, final = 17.5223 3.1744 Final line search alpha, max atom move = 6.51195e-10 2.06715e-09 Iterations, force evaluations = 2 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16044 | 0.16044 | 0.16044 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020542 | 0.0020542 | 0.0020542 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006108 | | | 3.62 Nlocal: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8443 ave 8443 max 8443 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: 168408 ave 168408 max 168408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168408 Ave neighs/atom = 173.259 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 = 7.56501 ghost atom cutoff = 7.56501 binsize = 3.7825, bins = 8 30 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.56501 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) = 5.171 | 5.171 | 5.171 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4316.1768 0 -4316.1768 -604.17551 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8454 ave 8454 max 8454 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: 168440 ave 168440 max 168440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168440 Ave neighs/atom = 173.292 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) = 5.171 | 5.171 | 5.171 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 -4316.1768 -4316.1768 27.471281 109.96343 3.5186331 -604.17551 -604.17551 -207.98121 -2082.8987 478.35339 2.2425837 148.03976 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8454 ave 8454 max 8454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84220 ave 84220 max 84220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168440 ave 168440 max 168440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168440 Ave neighs/atom = 173.292 Neighbor list builds = 0 Dangerous builds = 0 972 -4316.17701115422 eV 2.2425837477787 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00