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 = 4.02485 4.02485 4.02485 Created orthogonal box = (0 -65.8936 0) to (46.591 65.8936 5.69199) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.95387 6.39227 5.69199 Created 1080 atoms create_atoms CPU = 0.000518084 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.95387 6.39227 5.69199 Created 1080 atoms create_atoms CPU = 0.000396013 secs 1080 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 12 32 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 8.365 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2128 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 12 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.365 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) = 6.045 | 6.045 | 6.045 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5590.416 0 -5590.416 342.39491 64 0 -5621.0156 0 -5621.0156 -2831.3501 Loop time of 0.867842 on 1 procs for 64 steps with 2128 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5590.41600732 -5621.01037638 -5621.01556864 Force two-norm initial, final = 20.0675 0.185566 Force max component initial, final = 4.26743 0.0149573 Final line search alpha, max atom move = 1 0.0149573 Iterations, force evaluations = 64 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84346 | 0.84346 | 0.84346 | 0.0 | 97.19 Neigh | 0.0097489 | 0.0097489 | 0.0097489 | 0.0 | 1.12 Comm | 0.0087559 | 0.0087559 | 0.0087559 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005877 | | | 0.68 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10920 ave 10920 max 10920 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: 297920 ave 297920 max 297920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297920 Ave neighs/atom = 140 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.045 | 6.045 | 6.045 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -5621.0156 0 -5621.0156 -2831.3501 34949.335 67 0 -5621.1134 0 -5621.1134 -332.49854 34838.531 Loop time of 0.050199 on 1 procs for 3 steps with 2128 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5621.01556864 -5621.11338311 -5621.11342067 Force two-norm initial, final = 86.8902 0.1979 Force max component initial, final = 62.9724 0.0571946 Final line search alpha, max atom move = 0.00140978 8.06319e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048429 | 0.048429 | 0.048429 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001365 | | | 2.72 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10896 ave 10896 max 10896 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: 297664 ave 297664 max 297664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297664 Ave neighs/atom = 139.88 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 12 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.365 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) = 6.183 | 6.183 | 6.183 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5621.1134 0 -5621.1134 -332.49854 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2128 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 | | 1.192e-06 | | |100.00 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10904 ave 10904 max 10904 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: 297696 ave 297696 max 297696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297696 Ave neighs/atom = 139.895 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) = 6.183 | 6.183 | 6.183 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 -5621.1134 -5621.1134 46.512098 131.78717 5.6835643 -332.49854 -332.49854 2.62585 -1000.2978 0.17633735 2.6488133 928.61469 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2128 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 | | 1.192e-06 | | |100.00 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10904 ave 10904 max 10904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 148848 ave 148848 max 148848 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 297696 ave 297696 max 297696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297696 Ave neighs/atom = 139.895 Neighbor list builds = 0 Dangerous builds = 0 2128 -5555.71090877865 eV 2.64881332333765 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01