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 -63.3691 0) to (25.8688 63.3691 8.96123) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.20852 5.49167 5.97415 Created 1201 atoms create_atoms CPU = 0.000618935 secs 1201 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.20852 5.49167 5.97415 Created 1201 atoms create_atoms CPU = 0.000487089 secs 1201 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 35 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 25 atoms, new total = 2377 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 35 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.026 | 6.026 | 6.026 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9194.4574 0 -9194.4574 -1889.69 874 0 -9348.5097 0 -9348.5097 -65863.157 Loop time of 12.6412 on 1 procs for 874 steps with 2377 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9194.45742458 -9348.50151117 -9348.50972674 Force two-norm initial, final = 23.0823 0.28685 Force max component initial, final = 3.43319 0.0276864 Final line search alpha, max atom move = 1 0.0276864 Iterations, force evaluations = 874 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.31 | 12.31 | 12.31 | 0.0 | 97.38 Neigh | 0.15817 | 0.15817 | 0.15817 | 0.0 | 1.25 Comm | 0.090517 | 0.090517 | 0.090517 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0827 | | | 0.65 Nlocal: 2377 ave 2377 max 2377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8640 ave 8640 max 8640 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: 330012 ave 330012 max 330012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330012 Ave neighs/atom = 138.836 Neighbor list builds = 17 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 : 874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.035 | 6.035 | 6.035 Mbytes Step Temp E_pair E_mol TotEng Press Volume 874 0 -9348.5097 0 -9348.5097 -65863.157 29379.988 924 0 -9394.3277 0 -9394.3277 -21929.009 28591.414 Loop time of 0.357029 on 1 procs for 50 steps with 2377 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9348.50972674 -9394.3211557 -9394.3276533 Force two-norm initial, final = 1958.46 13.7863 Force max component initial, final = 1955.89 8.87805 Final line search alpha, max atom move = 0.000182939 0.00162414 Iterations, force evaluations = 50 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33404 | 0.33404 | 0.33404 | 0.0 | 93.56 Neigh | 0.0094831 | 0.0094831 | 0.0094831 | 0.0 | 2.66 Comm | 0.002615 | 0.002615 | 0.002615 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01089 | | | 3.05 Nlocal: 2377 ave 2377 max 2377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8612 ave 8612 max 8612 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: 334048 ave 334048 max 334048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334048 Ave neighs/atom = 140.533 Neighbor list builds = 1 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 35 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.171 | 6.171 | 6.171 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9394.3277 0 -9394.3277 -21929.009 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2377 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: 2377 ave 2377 max 2377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600 ave 8600 max 8600 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: 335594 ave 335594 max 335594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335594 Ave neighs/atom = 141.184 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) = 6.171 | 6.171 | 6.171 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 -9394.3277 -9394.3277 24.644286 126.73818 9.1540217 -21929.009 -21929.009 331.88937 -65610.715 -508.20273 2.3483814 6227.2602 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2377 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: 2377 ave 2377 max 2377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600 ave 8600 max 8600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167797 ave 167797 max 167797 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335594 ave 335594 max 335594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335594 Ave neighs/atom = 141.184 Neighbor list builds = 0 Dangerous builds = 0 2377 -9394.32765329849 eV 2.3483813782976 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13