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 -59.8848 0) to (34.5725 59.8848 5.87185) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.31885 5.37397 5.87185 Created 626 atoms create_atoms CPU = 0.000329018 secs 626 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.31885 5.37397 5.87185 Created 627 atoms create_atoms CPU = 0.000263929 secs 627 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 12 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 6 atoms, new total = 1247 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 12 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) = 17.79 | 17.79 | 17.79 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14574.687 0 -14574.687 8298754.7 398 0 -45379.608 0 -45379.608 -217811.51 Loop time of 9.23922 on 1 procs for 398 steps with 1247 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 = -14574.6870511 -45379.5641258 -45379.6079748 Force two-norm initial, final = 74376.2 3.51692 Force max component initial, final = 11427.2 0.710739 Final line search alpha, max atom move = 0.0729887 0.0518759 Iterations, force evaluations = 398 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5866 | 8.5866 | 8.5866 | 0.0 | 92.94 Neigh | 0.49368 | 0.49368 | 0.49368 | 0.0 | 5.34 Comm | 0.12821 | 0.12821 | 0.12821 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0307 | | | 0.33 Nlocal: 1247 ave 1247 max 1247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28114 ave 28114 max 28114 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: 2.31463e+06 ave 2.31463e+06 max 2.31463e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2314628 Ave neighs/atom = 1856.16 Neighbor list builds = 13 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 : 398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.8 | 17.8 | 17.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 398 0 -45379.608 0 -45379.608 -217811.51 24313.815 410 0 -45436.18 0 -45436.18 -280022.85 24358.534 Loop time of 0.184856 on 1 procs for 12 steps with 1247 atoms 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -45379.6079748 -45436.170554 -45436.1801208 Force two-norm initial, final = 8683.66 130.835 Force max component initial, final = 7462.33 99.5853 Final line search alpha, max atom move = 0.000206358 0.0205502 Iterations, force evaluations = 12 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17676 | 0.17676 | 0.17676 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022142 | 0.0022142 | 0.0022142 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005882 | | | 3.18 Nlocal: 1247 ave 1247 max 1247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28115 ave 28115 max 28115 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: 2.31487e+06 ave 2.31487e+06 max 2.31487e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2314874 Ave neighs/atom = 1856.35 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 12 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) = 17.32 | 17.32 | 17.32 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -45436.18 0 -45436.18 -280022.85 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1247 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: 1247 ave 1247 max 1247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27899 ave 27899 max 27899 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: 2.30783e+06 ave 2.30783e+06 max 2.30783e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2307830 Ave neighs/atom = 1850.71 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) = 17.32 | 17.32 | 17.32 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 -45436.18 -45436.18 34.277624 119.76958 5.9332674 -280022.85 -280022.85 -5228.5618 -828221.29 -6618.7048 2.8440998 9229.5736 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1247 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: 1247 ave 1247 max 1247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27899 ave 27899 max 27899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.15392e+06 ave 1.15392e+06 max 1.15392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.30783e+06 ave 2.30783e+06 max 2.30783e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2307830 Ave neighs/atom = 1850.71 Neighbor list builds = 0 Dangerous builds = 0 1247 -45436.1801208174 eV 2.84409978757704 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09