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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -55.7268 0) to (27.8616 55.7268 3.6584) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.80372 4.80372 3.6584 Created 466 atoms create_atoms CPU = 0.000257969 secs 466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.80372 4.80372 3.6584 Created 466 atoms create_atoms CPU = 0.000161171 secs 466 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 27 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 927 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 27 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.038 | 5.038 | 5.038 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3551.3743 0 -3551.3743 18614.671 144 0 -3600.6758 0 -3600.6758 -2452.0314 Loop time of 1.2186 on 1 procs for 144 steps with 927 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3551.37430175 -3600.67249605 -3600.67580998 Force two-norm initial, final = 48.557 0.258677 Force max component initial, final = 12.0628 0.11513 Final line search alpha, max atom move = 1 0.11513 Iterations, force evaluations = 144 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1886 | 1.1886 | 1.1886 | 0.0 | 97.54 Neigh | 0.0085957 | 0.0085957 | 0.0085957 | 0.0 | 0.71 Comm | 0.015043 | 0.015043 | 0.015043 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006334 | | | 0.52 Nlocal: 927 ave 927 max 927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9453 ave 9453 max 9453 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: 191012 ave 191012 max 191012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191012 Ave neighs/atom = 206.054 Neighbor list builds = 2 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 : 144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.039 | 5.039 | 5.039 Mbytes Step Temp E_pair E_mol TotEng Press Volume 144 0 -3600.6758 0 -3600.6758 -2452.0314 11360.335 177 0 -3605.906 0 -3605.906 -9011.0153 11416.128 Loop time of 0.195282 on 1 procs for 33 steps with 927 atoms 102.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3600.67580998 -3605.90259251 -3605.90600263 Force two-norm initial, final = 251.096 5.99829 Force max component initial, final = 224.865 3.99471 Final line search alpha, max atom move = 0.00125181 0.00500063 Iterations, force evaluations = 33 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18688 | 0.18688 | 0.18688 | 0.0 | 95.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019546 | 0.0019546 | 0.0019546 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006447 | | | 3.30 Nlocal: 927 ave 927 max 927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9453 ave 9453 max 9453 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: 191338 ave 191338 max 191338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191338 Ave neighs/atom = 206.406 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 27 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.177 | 5.177 | 5.177 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3605.906 0 -3605.906 -9011.0153 Loop time of 1.90735e-06 on 1 procs for 0 steps with 927 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: 927 ave 927 max 927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9561 ave 9561 max 9561 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: 192236 ave 192236 max 192236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192236 Ave neighs/atom = 207.374 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) = 5.177 | 5.177 | 5.177 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 -3605.906 -3605.906 27.128281 111.45359 3.7757437 -9011.0153 -9011.0153 508.0102 -26962.443 -578.61308 2.2662085 547.14284 Loop time of 9.53674e-07 on 1 procs for 0 steps with 927 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: 927 ave 927 max 927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9561 ave 9561 max 9561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96118 ave 96118 max 96118 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192236 ave 192236 max 192236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192236 Ave neighs/atom = 207.374 Neighbor list builds = 0 Dangerous builds = 0 927 -3605.90600263027 eV 2.2662084667156 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01