LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.032 4.032 4.032 Created orthogonal box = (0 -67.1099 0) to (67.1059 67.1099 4.032) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.57197 5.57197 4.032 Created 1110 atoms create_atoms CPU = 0.00030899 secs 1110 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.57197 5.57197 4.032 Created 1110 atoms create_atoms CPU = 0.000201941 secs 1110 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 16 31 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 8.875 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2192 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 16 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 9.956 | 9.956 | 9.956 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7328.5611 0 -7328.5611 -711.12988 302 0 -7347.5397 0 -7347.5397 -4963.3561 Loop time of 4.96875 on 1 procs for 302 steps with 2192 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 = -7328.56114308 -7347.53965278 -7347.53965278 Force two-norm initial, final = 19.6074 4.17758e-06 Force max component initial, final = 3.50936 7.79526e-07 Final line search alpha, max atom move = 1 7.79526e-07 Iterations, force evaluations = 302 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8861 | 4.8861 | 4.8861 | 0.0 | 98.34 Neigh | 0.006218 | 0.006218 | 0.006218 | 0.0 | 0.13 Comm | 0.048944 | 0.048944 | 0.048944 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02752 | | | 0.55 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14611 ave 14611 max 14611 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: 384012 ave 384012 max 384012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384012 Ave neighs/atom = 175.188 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 : 302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.956 | 9.956 | 9.956 Mbytes Step Temp E_pair E_mol TotEng Press Volume 302 0 -7347.5397 0 -7347.5397 -4963.3561 36315.951 1302 0 -7347.7655 0 -7347.7655 -1208.5659 36144.577 Loop time of 17.9118 on 1 procs for 1000 steps with 2192 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7347.53965278 -7347.76546717 -7347.76546717 Force two-norm initial, final = 133.741 0.00314864 Force max component initial, final = 96.877 0.00159801 Final line search alpha, max atom move = 0.287599 0.000459586 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.282 | 17.282 | 17.282 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13789 | 0.13789 | 0.13789 | 0.0 | 0.77 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4919 | | | 2.75 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13478 ave 13478 max 13478 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: 383836 ave 383836 max 383836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383836 Ave neighs/atom = 175.108 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 16 31 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 9.457 | 9.457 | 9.457 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7347.7655 0 -7347.7655 -1208.5659 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2192 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: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13478 ave 13478 max 13478 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: 384048 ave 384048 max 384048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384048 Ave neighs/atom = 175.204 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.457 | 9.457 | 9.457 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 -7347.7655 -7347.7655 66.998825 134.21977 4.0193837 -1208.5659 -1208.5659 -0.070721752 -3625.5569 -0.069940108 2.5087036 1080.7733 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2192 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: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13478 ave 13478 max 13478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192024 ave 192024 max 192024 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384048 ave 384048 max 384048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384048 Ave neighs/atom = 175.204 Neighbor list builds = 0 Dangerous builds = 0 2192 -7347.76546716659 eV 2.50870357949665 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:23