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 = 2.57097 2.57097 2.57097 Created orthogonal box = (0 -44.5331 0) to (18.1795 44.5331 6.29757) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.36308 3.85931 4.19838 Created 1202 atoms create_atoms CPU = 0.000555992 secs 1202 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.36308 3.85931 4.19838 Created 1202 atoms create_atoms CPU = 0.000463009 secs 1202 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 4 20 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 42 atoms, new total = 2362 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 4 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 16.09 | 16.09 | 16.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 6976.2758 0 6976.2758 19013941 1 0 6976.2758 0 6976.2758 19013941 Loop time of 2.0764 on 1 procs for 1 steps with 2362 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 6976.27582751 6976.27582751 6976.27582751 Force two-norm initial, final = 270.305 270.305 Force max component initial, final = 31.4453 31.4453 Final line search alpha, max atom move = 9.25538e-14 2.91038e-12 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0696 | 2.0696 | 2.0696 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051 | 0.0051 | 0.0051 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001673 | | | 0.08 Nlocal: 2362 ave 2362 max 2362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19936 ave 19936 max 19936 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: 1.78155e+06 ave 1.78155e+06 max 1.78155e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1781552 Ave neighs/atom = 754.256 Neighbor list builds = 0 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.09 | 16.09 | 16.09 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 6976.2758 0 6976.2758 19013941 10196.906 2 0 6976.2758 0 6976.2758 19013941 10196.906 Loop time of 1.98185 on 1 procs for 1 steps with 2362 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 6976.27582751 6976.27582751 6976.27582751 Force two-norm initial, final = 171500 171500 Force max component initial, final = 121288 121288 Final line search alpha, max atom move = 2.39957e-19 2.91038e-14 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9664 | 1.9664 | 1.9664 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040967 | 0.0040967 | 0.0040967 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01139 | | | 0.57 Nlocal: 2362 ave 2362 max 2362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19936 ave 19936 max 19936 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: 1.78155e+06 ave 1.78155e+06 max 1.78155e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1781552 Ave neighs/atom = 754.256 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 4 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 15.6 | 15.6 | 15.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 6976.2758 0 6976.2758 19013941 Loop time of 2.86102e-06 on 1 procs for 0 steps with 2362 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 | | 2.861e-06 | | |100.00 Nlocal: 2362 ave 2362 max 2362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19936 ave 19936 max 19936 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: 1.78155e+06 ave 1.78155e+06 max 1.78155e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1781552 Ave neighs/atom = 754.256 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) = 15.6 | 15.6 | 15.6 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 6976.2758 6976.2758 18.179518 89.066229 6.2975699 19013941 19013941 19057158 18933399 19051266 1.7812217 754.49331 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2362 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 | | 1.907e-06 | | |100.00 Nlocal: 2362 ave 2362 max 2362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19936 ave 19936 max 19936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 890776 ave 890776 max 890776 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.78155e+06 ave 1.78155e+06 max 1.78155e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1781552 Ave neighs/atom = 754.256 Neighbor list builds = 0 Dangerous builds = 0 2362 6976.27582751028 eV 1.78122174655728 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04