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 = 3.15825 3.15825 3.15825 Created orthogonal box = (0 -35.7347 0) to (15.4722 35.7347 5.47025) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1574 4.46644 5.47025 Created 204 atoms create_atoms CPU = 0.00028801 secs 204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1574 4.46644 5.47025 Created 204 atoms create_atoms CPU = 9.01222e-05 secs 204 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 4 17 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 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 19 atoms, new total = 389 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 4 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.49 | 4.49 | 4.49 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2005.3983 0 -2005.3983 258073.86 418 0 -2481.5123 0 -2481.5123 39417.274 Loop time of 0.954623 on 1 procs for 418 steps with 389 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2005.39832787 -2481.51054212 -2481.51226595 Force two-norm initial, final = 458.075 0.332575 Force max component initial, final = 126.025 0.135902 Final line search alpha, max atom move = 0.826789 0.112362 Iterations, force evaluations = 418 797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9088 | 0.9088 | 0.9088 | 0.0 | 95.20 Neigh | 0.019608 | 0.019608 | 0.019608 | 0.0 | 2.05 Comm | 0.017688 | 0.017688 | 0.017688 | 0.0 | 1.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008524 | | | 0.89 Nlocal: 389 ave 389 max 389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 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: 62920 ave 62920 max 62920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62920 Ave neighs/atom = 161.748 Neighbor list builds = 11 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 : 418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.49 | 4.49 | 4.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 418 0 -2481.5123 0 -2481.5123 39417.274 6048.9491 442 0 -2486.1579 0 -2486.1579 -405.0306 6125.9753 Loop time of 0.0399959 on 1 procs for 24 steps with 389 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 = -2481.51226595 -2486.15724224 -2486.15794042 Force two-norm initial, final = 441.433 3.8004 Force max component initial, final = 439.413 1.80418 Final line search alpha, max atom move = 0.000306149 0.000552348 Iterations, force evaluations = 24 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037413 | 0.037413 | 0.037413 | 0.0 | 93.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001976 | | | 4.94 Nlocal: 389 ave 389 max 389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3690 ave 3690 max 3690 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: 62866 ave 62866 max 62866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62866 Ave neighs/atom = 161.609 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 4 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.626 | 4.626 | 4.626 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2486.1579 0 -2486.1579 -405.0306 Loop time of 9.53674e-07 on 1 procs for 0 steps with 389 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: 389 ave 389 max 389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 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: 62394 ave 62394 max 62394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62394 Ave neighs/atom = 160.396 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) = 4.626 | 4.626 | 4.626 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 -2486.1579 -2486.1579 15.343829 71.4694 5.5862625 -405.0306 -405.0306 444.24602 -2141.207 481.86923 2.4611056 2006.2892 Loop time of 2.14577e-06 on 1 procs for 0 steps with 389 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: 389 ave 389 max 389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31197 ave 31197 max 31197 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62394 ave 62394 max 62394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62394 Ave neighs/atom = 160.396 Neighbor list builds = 0 Dangerous builds = 0 389 -2486.15794041977 eV 2.46110563910921 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01