LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.64065 3.64065 3.64065 Created orthogonal box = (0 -48.3023 0) to (29.5767 48.3023 8.91773) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.37759 5.48848 5.94515 Created 1069 atoms create_atoms CPU = 0.000633955 secs 1069 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.37759 5.48848 5.94515 Created 1074 atoms create_atoms CPU = 0.000513792 secs 1074 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1146) 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 7 21 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 31 atoms, new total = 2112 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 7 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 7.306 | 7.306 | 7.306 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6863.9316 0 -6863.9316 6392.1443 39 0 -6907.8593 0 -6907.8593 3209.8223 Loop time of 2.08029 on 1 procs for 39 steps with 2112 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 = -6863.93162833 -6907.85525173 -6907.85928611 Force two-norm initial, final = 33.3563 0.146616 Force max component initial, final = 3.85433 0.00743252 Final line search alpha, max atom move = 1 0.00743252 Iterations, force evaluations = 39 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0734 | 2.0734 | 2.0734 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041101 | 0.0041101 | 0.0041101 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002756 | | | 0.13 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10663 ave 10663 max 10663 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: 671998 ave 671998 max 671998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671998 Ave neighs/atom = 318.181 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.309 | 7.309 | 7.309 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -6907.8593 0 -6907.8593 3209.8223 25480.152 40 0 -6907.8649 0 -6907.8649 2270.7338 25496.982 Loop time of 0.077997 on 1 procs for 1 steps with 2112 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 = -6907.85928611 -6907.85928611 -6907.86485377 Force two-norm initial, final = 23.269 3.47878 Force max component initial, final = 19.6887 2.94866 Final line search alpha, max atom move = 5.07906e-05 0.000149764 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077458 | 0.077458 | 0.077458 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003791 | | | 0.49 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11066 ave 11066 max 11066 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: 670560 ave 670560 max 670560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670560 Ave neighs/atom = 317.5 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 7 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 7.447 | 7.447 | 7.447 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6907.8649 0 -6907.8649 2270.7338 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2112 atoms 209.7% 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11066 ave 11066 max 11066 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: 670560 ave 670560 max 670560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670560 Ave neighs/atom = 317.5 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) = 7.447 | 7.447 | 7.447 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 -6907.8649 -6907.8649 29.588732 96.604536 8.920001 2270.7338 2270.7338 115.67057 6881.8656 -185.33472 2.4352973 678.77741 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2112 atoms 209.7% 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11066 ave 11066 max 11066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 335280 ave 335280 max 335280 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670560 ave 670560 max 670560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670560 Ave neighs/atom = 317.5 Neighbor list builds = 0 Dangerous builds = 0 2112 -6907.86485377289 eV 2.43529725677234 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02