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 = 3.39012 3.39012 3.39012 Created orthogonal box = (0 -48.4239 0) to (34.2385 48.4239 4.79435) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.37075 4.2724 4.79435 Created 410 atoms create_atoms CPU = 0.000217915 secs 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.37075 4.2724 4.79435 Created 410 atoms create_atoms CPU = 0.000120878 secs 410 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 10 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 815 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 10 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 14.56 | 14.56 | 14.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6380.286 0 -6380.286 9523579 273 0 -29685.1 0 -29685.1 -237774.57 Loop time of 4.33706 on 1 procs for 273 steps with 815 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 = -6380.28598033 -29685.0739045 -29685.099893 Force two-norm initial, final = 96719 3.09989 Force max component initial, final = 39089.1 0.725953 Final line search alpha, max atom move = 0.0721312 0.0523639 Iterations, force evaluations = 273 485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9636 | 3.9636 | 3.9636 | 0.0 | 91.39 Neigh | 0.2838 | 0.2838 | 0.2838 | 0.0 | 6.54 Comm | 0.073848 | 0.073848 | 0.073848 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01583 | | | 0.37 Nlocal: 815 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24775 ave 24775 max 24775 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: 1.50553e+06 ave 1.50553e+06 max 1.50553e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505528 Ave neighs/atom = 1847.27 Neighbor list builds = 11 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 : 273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 273 0 -29685.1 0 -29685.1 -237774.57 15897.707 289 0 -29740.686 0 -29740.686 -229495.93 15873.828 Loop time of 0.191021 on 1 procs for 16 steps with 815 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -29685.099893 -29740.6759494 -29740.6856404 Force two-norm initial, final = 5957.22 32.2581 Force max component initial, final = 4334.81 20.2923 Final line search alpha, max atom move = 1.09284e-05 0.000221763 Iterations, force evaluations = 16 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18059 | 0.18059 | 0.18059 | 0.0 | 94.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028205 | 0.0028205 | 0.0028205 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007609 | | | 3.98 Nlocal: 815 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24765 ave 24765 max 24765 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: 1.50569e+06 ave 1.50569e+06 max 1.50569e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1505694 Ave neighs/atom = 1847.48 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 10 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 14.05 | 14.05 | 14.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -29740.686 0 -29740.686 -229495.93 Loop time of 9.53674e-07 on 1 procs for 0 steps with 815 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: 815 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22387 ave 22387 max 22387 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: 1.51549e+06 ave 1.51549e+06 max 1.51549e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1515486 Ave neighs/atom = 1859.49 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) = 14.05 | 14.05 | 14.05 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 -29740.686 -29740.686 33.774569 96.847882 4.8529044 -229495.93 -229495.93 2020.3939 -690753.94 245.77056 2.768372 7364.0831 Loop time of 1.19209e-06 on 1 procs for 0 steps with 815 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: 815 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22387 ave 22387 max 22387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 757743 ave 757743 max 757743 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51549e+06 ave 1.51549e+06 max 1.51549e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1515486 Ave neighs/atom = 1859.49 Neighbor list builds = 0 Dangerous builds = 0 815 -29740.6856403566 eV 2.76837196735963 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04