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 = 2.85532 2.85532 2.85532 Created orthogonal box = (0 -34.5039 0) to (42.2549 34.5039 6.99409) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.05184 4.25355 4.66273 Created 881 atoms create_atoms CPU = 0.000428915 secs 881 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.05184 4.25355 4.66273 Created 881 atoms create_atoms CPU = 0.00031805 secs 881 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 12 19 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 23 atoms, new total = 1739 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 12 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.563 | 5.563 | 5.563 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6959.9373 0 -6959.9373 29027.882 168 0 -7125.1879 0 -7125.1879 -1824.9595 Loop time of 1.61008 on 1 procs for 168 steps with 1739 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6959.93733109 -7125.18208054 -7125.18790648 Force two-norm initial, final = 293.531 0.290463 Force max component initial, final = 58.2456 0.0518262 Final line search alpha, max atom move = 1 0.0518262 Iterations, force evaluations = 168 331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5766 | 1.5766 | 1.5766 | 0.0 | 97.92 Neigh | 0.0054898 | 0.0054898 | 0.0054898 | 0.0 | 0.34 Comm | 0.016159 | 0.016159 | 0.016159 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01183 | | | 0.73 Nlocal: 1739 ave 1739 max 1739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7412 ave 7412 max 7412 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: 287538 ave 287538 max 287538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287538 Ave neighs/atom = 165.347 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 : 168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.563 | 5.563 | 5.563 Mbytes Step Temp E_pair E_mol TotEng Press Volume 168 0 -7125.1879 0 -7125.1879 -1824.9595 20394.193 170 0 -7125.2461 0 -7125.2461 1835.7927 20351.081 Loop time of 0.0242801 on 1 procs for 2 steps with 1739 atoms 123.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7125.18790648 -7125.23960215 -7125.24610778 Force two-norm initial, final = 72.6763 8.11553 Force max component initial, final = 64.6395 8.10976 Final line search alpha, max atom move = 4.61639e-05 0.000374378 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023501 | 0.023501 | 0.023501 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005879 | | | 2.42 Nlocal: 1739 ave 1739 max 1739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7460 ave 7460 max 7460 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: 287822 ave 287822 max 287822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287822 Ave neighs/atom = 165.51 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 12 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.701 | 5.701 | 5.701 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7125.2461 0 -7125.2461 1835.7927 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1739 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: 1739 ave 1739 max 1739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7469 ave 7469 max 7469 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: 287878 ave 287878 max 287878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287878 Ave neighs/atom = 165.542 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) = 5.701 | 5.701 | 5.701 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 -7125.2461 -7125.2461 42.18732 69.007748 6.9904911 1835.7927 1835.7927 -0.34657301 4869.5969 638.12767 2.2324164 1529.9506 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1739 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 | | 2.146e-06 | | |100.00 Nlocal: 1739 ave 1739 max 1739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7469 ave 7469 max 7469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143939 ave 143939 max 143939 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287878 ave 287878 max 287878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287878 Ave neighs/atom = 165.542 Neighbor list builds = 0 Dangerous builds = 0 1739 -7125.24610778238 eV 2.23241635358772 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01