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 = 3.60735 3.60735 3.60735 Created orthogonal box = (0 -54.4734 0) to (38.516 54.4734 5.10157) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.08147 6.21147 5.10157 Created 916 atoms create_atoms CPU = 0.000735044 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.08147 6.21147 5.10157 Created 916 atoms create_atoms CPU = 0.0006001 secs 916 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 7 18 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 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1820 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 7 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 13.12 | 13.12 | 13.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6331.0489 0 -6331.0489 12515.746 187 0 -6413.3245 0 -6413.3245 -189.98975 Loop time of 9.98707 on 1 procs for 187 steps with 1820 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6331.04887367 -6413.31932819 -6413.32454402 Force two-norm initial, final = 76.3092 0.279861 Force max component initial, final = 14.1194 0.0274661 Final line search alpha, max atom move = 0.923312 0.0253598 Iterations, force evaluations = 187 357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8268 | 9.8268 | 9.8268 | 0.0 | 98.39 Neigh | 0.097714 | 0.097714 | 0.097714 | 0.0 | 0.98 Comm | 0.045919 | 0.045919 | 0.045919 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01669 | | | 0.17 Nlocal: 1820 ave 1820 max 1820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19059 ave 19059 max 19059 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: 1.14408e+06 ave 1.14408e+06 max 1.14408e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1144084 Ave neighs/atom = 628.618 Neighbor list builds = 4 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 : 187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 187 0 -6413.3245 0 -6413.3245 -189.98975 21407.178 189 0 -6413.3454 0 -6413.3454 -1985.8072 21434.883 Loop time of 0.144679 on 1 procs for 2 steps with 1820 atoms 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6413.32454402 -6413.3450481 -6413.34535361 Force two-norm initial, final = 43.9613 0.287165 Force max component initial, final = 35.4502 0.0575061 Final line search alpha, max atom move = 0.000329887 1.89705e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14265 | 0.14265 | 0.14265 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001466 | | | 1.01 Nlocal: 1820 ave 1820 max 1820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19059 ave 19059 max 19059 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: 1.14405e+06 ave 1.14405e+06 max 1.14405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1144048 Ave neighs/atom = 628.598 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 7 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 12.63 | 12.63 | 12.63 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6413.3454 0 -6413.3454 -1985.8072 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1820 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: 1820 ave 1820 max 1820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19059 ave 19059 max 19059 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: 1.14362e+06 ave 1.14362e+06 max 1.14362e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1143616 Ave neighs/atom = 628.36 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) = 12.63 | 12.63 | 12.63 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 -6413.3454 -6413.3454 38.532896 108.94688 5.105928 -1985.8072 -1985.8072 -0.74529894 -5952.3744 -4.3020369 2.3426206 1092.826 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1820 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 | | 2.146e-06 | | |100.00 Nlocal: 1820 ave 1820 max 1820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19059 ave 19059 max 19059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 571808 ave 571808 max 571808 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.14362e+06 ave 1.14362e+06 max 1.14362e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1143616 Ave neighs/atom = 628.36 Neighbor list builds = 0 Dangerous builds = 0 1820 -6413.34535361246 eV 2.34262061403171 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10