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 -44.1441 0) to (36.0406 44.1441 8.91773) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.14865 5.10468 5.94515 Created 1182 atoms create_atoms CPU = 0.000663042 secs 1182 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.14865 5.10468 5.94515 Created 1182 atoms create_atoms CPU = 0.000520945 secs 1182 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 = 8 19 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 44 atoms, new total = 2320 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 = 8 19 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) = 7.717 | 7.717 | 7.717 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7526.9453 0 -7526.9453 -1875.1183 76 0 -7559.6618 0 -7559.6618 -11353.231 Loop time of 4.19255 on 1 procs for 76 steps with 2320 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 = -7526.94532386 -7559.655146 -7559.66181597 Force two-norm initial, final = 26.211 0.208842 Force max component initial, final = 3.85203 0.0120909 Final line search alpha, max atom move = 1 0.0120909 Iterations, force evaluations = 76 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1515 | 4.1515 | 4.1515 | 0.0 | 99.02 Neigh | 0.026859 | 0.026859 | 0.026859 | 0.0 | 0.64 Comm | 0.0086408 | 0.0086408 | 0.0086408 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005512 | | | 0.13 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11347 ave 11347 max 11347 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: 733358 ave 733358 max 733358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733358 Ave neighs/atom = 316.103 Neighbor list builds = 2 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 : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.72 | 7.72 | 7.72 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 -7559.6618 0 -7559.6618 -11353.231 28375.826 81 0 -7560.3196 0 -7560.3196 -1491.0431 28185.782 Loop time of 0.240208 on 1 procs for 5 steps with 2320 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 = -7559.66181597 -7560.31913531 -7560.3195845 Force two-norm initial, final = 276.374 0.295943 Force max component initial, final = 198.407 0.0365371 Final line search alpha, max atom move = 0.000302591 1.10558e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23844 | 0.23844 | 0.23844 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001346 | | | 0.56 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11331 ave 11331 max 11331 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: 733408 ave 733408 max 733408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733408 Ave neighs/atom = 316.124 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 = 8 19 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) = 7.858 | 7.858 | 7.858 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7560.3196 0 -7560.3196 -1491.0431 Loop time of 0 on 1 procs for 0 steps with 2320 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 | | 0 | | | 0.00 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11375 ave 11375 max 11375 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: 733824 ave 733824 max 733824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733824 Ave neighs/atom = 316.303 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) = 7.858 | 7.858 | 7.858 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 -7560.3196 -7560.3196 35.912046 88.288255 8.8896981 -1491.0431 -1491.0431 -0.49352061 -4470.5653 -2.0703658 2.2718452 1440.6885 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2320 atoms 314.6% 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11375 ave 11375 max 11375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 366912 ave 366912 max 366912 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733824 ave 733824 max 733824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733824 Ave neighs/atom = 316.303 Neighbor list builds = 0 Dangerous builds = 0 2320 -7560.31958449882 eV 2.27184522222422 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04