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 = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -66.15 0) to (66.1459 66.15 4.03299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6556 5.6556 4.03299 Created 1078 atoms create_atoms CPU = 0.00032711 secs 1078 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6556 5.6556 4.03299 Created 1078 atoms create_atoms CPU = 0.000195026 secs 1078 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 10 20 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 10 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 14.38 | 14.38 | 14.38 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6124.1151 0 -6124.1151 1543.4672 858 0 -6192.8329 0 -6192.8329 -6289.5389 Loop time of 46.3583 on 1 procs for 858 steps with 2128 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 = -6124.11506664 -6192.83292759 -6192.83292759 Force two-norm initial, final = 36.9748 1.56928e-06 Force max component initial, final = 8.17287 1.94872e-07 Final line search alpha, max atom move = 1 1.94872e-07 Iterations, force evaluations = 858 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.001 | 46.001 | 46.001 | 0.0 | 99.23 Neigh | 0.082972 | 0.082972 | 0.082972 | 0.0 | 0.18 Comm | 0.20668 | 0.20668 | 0.20668 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06804 | | | 0.15 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 26901 ave 26901 max 26901 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: 1.40363e+06 ave 1.40363e+06 max 1.40363e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403632 Ave neighs/atom = 659.602 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 : 858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.38 | 14.38 | 14.38 Mbytes Step Temp E_pair E_mol TotEng Press Volume 858 0 -6192.8329 0 -6192.8329 -6289.5389 35293.092 1858 0 -6193.0436 0 -6193.0436 -2882.0728 35129.249 Loop time of 56.7084 on 1 procs for 1000 steps with 2128 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6192.83292759 -6193.04356579 -6193.04356595 Force two-norm initial, final = 111.836 0.0739844 Force max component initial, final = 89.7103 0.0688771 Final line search alpha, max atom move = 0.0454485 0.00313036 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.847 | 55.847 | 55.847 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23726 | 0.23726 | 0.23726 | 0.0 | 0.42 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6246 | | | 1.10 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 26894 ave 26894 max 26894 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: 1.40212e+06 ave 1.40212e+06 max 1.40212e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1402124 Ave neighs/atom = 658.893 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 10 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 13.89 | 13.89 | 13.89 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6193.0436 0 -6193.0436 -2882.0728 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 26894 ave 26894 max 26894 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: 1.40594e+06 ave 1.40594e+06 max 1.40594e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1405936 Ave neighs/atom = 660.684 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.89 | 13.89 | 13.89 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 -6193.0436 -6193.0436 66.152809 132.29993 4.0138484 -2882.0728 -2882.0728 3.1416764 -8648.7324 -0.62772802 2.5316566 555.3579 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 26894 ave 26894 max 26894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 702968 ave 702968 max 702968 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.40594e+06 ave 1.40594e+06 max 1.40594e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1405936 Ave neighs/atom = 660.684 Neighbor list builds = 0 Dangerous builds = 0 2128 -6193.04356594762 eV 2.53165659549706 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:43