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 = 3.1435 3.1435 3.1435 Created orthogonal box = (0 -43.2191 0) to (11.7619 43.2191 7.69997) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.04081 4.80178 5.13331 Created 254 atoms create_atoms CPU = 0.000262976 secs 254 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.04081 4.80178 5.13331 Created 254 atoms create_atoms CPU = 0.000126123 secs 254 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 3 18 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 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 506 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 3 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 4.968 | 4.968 | 4.968 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2963.1023 0 -2963.1023 173296.31 115 0 -3362.3974 0 -3362.3974 26663.34 Loop time of 0.676208 on 1 procs for 115 steps with 506 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2963.10231752 -3362.39411084 -3362.39737974 Force two-norm initial, final = 489.627 0.337052 Force max component initial, final = 109.015 0.0993502 Final line search alpha, max atom move = 1 0.0993502 Iterations, force evaluations = 115 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65106 | 0.65106 | 0.65106 | 0.0 | 96.28 Neigh | 0.014421 | 0.014421 | 0.014421 | 0.0 | 2.13 Comm | 0.0074806 | 0.0074806 | 0.0074806 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003243 | | | 0.48 Nlocal: 506 ave 506 max 506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5641 ave 5641 max 5641 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: 139754 ave 139754 max 139754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139754 Ave neighs/atom = 276.194 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 : 115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.969 | 4.969 | 4.969 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115 0 -3362.3974 0 -3362.3974 26663.34 7828.3934 121 0 -3362.8843 0 -3362.8843 6517.8762 7882.511 Loop time of 0.0225031 on 1 procs for 6 steps with 506 atoms 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3362.39737974 -3362.88175562 -3362.88428774 Force two-norm initial, final = 177.372 2.20046 Force max component initial, final = 162.936 1.98584 Final line search alpha, max atom move = 9.60771e-05 0.000190794 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021637 | 0.021637 | 0.021637 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006344 | | | 2.82 Nlocal: 506 ave 506 max 506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5654 ave 5654 max 5654 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: 139940 ave 139940 max 139940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139940 Ave neighs/atom = 276.561 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 3 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 5.107 | 5.107 | 5.107 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3362.8843 0 -3362.8843 6517.8762 Loop time of 9.53674e-07 on 1 procs for 0 steps with 506 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: 506 ave 506 max 506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 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: 138928 ave 138928 max 138928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138928 Ave neighs/atom = 274.561 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) = 5.107 | 5.107 | 5.107 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 -3362.8843 -3362.8843 11.825778 86.438255 7.7113227 6517.8762 6517.8762 -158.00518 20115.866 -404.23212 2.541146 711.19208 Loop time of 9.53674e-07 on 1 procs for 0 steps with 506 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: 506 ave 506 max 506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5590 ave 5590 max 5590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69464 ave 69464 max 69464 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138928 ave 138928 max 138928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138928 Ave neighs/atom = 274.561 Neighbor list builds = 0 Dangerous builds = 0 506 -3362.88428773722 eV 2.54114603131445 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00