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 = 2.86385 2.86385 2.86385 Created orthogonal box = (0 -43.246 0) to (30.5775 43.246 4.05009) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.82803 4.93124 4.05009 Created 458 atoms create_atoms CPU = 0.00046587 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.82803 4.93124 4.05009 Created 458 atoms create_atoms CPU = 0.000321865 secs 458 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 6 15 1 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 910 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 6 15 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 6.649 | 6.649 | 6.649 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3678.2972 0 -3678.2972 25758.782 32 0 -3781.601 0 -3781.601 2245.6174 Loop time of 0.779411 on 1 procs for 32 steps with 910 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3678.2971815 -3781.59757307 -3781.60102017 Force two-norm initial, final = 148.216 0.258561 Force max component initial, final = 45.8555 0.0343872 Final line search alpha, max atom move = 1 0.0343872 Iterations, force evaluations = 32 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77289 | 0.77289 | 0.77289 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048482 | 0.0048482 | 0.0048482 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001672 | | | 0.21 Nlocal: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13594 ave 13594 max 13594 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: 552068 ave 552068 max 552068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552068 Ave neighs/atom = 606.668 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.649 | 6.649 | 6.649 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -3781.601 0 -3781.601 2245.6174 10711.338 35 0 -3781.6604 0 -3781.6604 -233.50949 10726.861 Loop time of 0.0564828 on 1 procs for 3 steps with 910 atoms 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3781.60102017 -3781.65811776 -3781.66036936 Force two-norm initial, final = 51.3115 1.4844 Force max component initial, final = 51.2511 1.26644 Final line search alpha, max atom move = 0.000128155 0.000162302 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055251 | 0.055251 | 0.055251 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009043 | | | 1.60 Nlocal: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13538 ave 13538 max 13538 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: 551284 ave 551284 max 551284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551284 Ave neighs/atom = 605.807 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 6 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 6.786 | 6.786 | 6.786 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3781.6604 0 -3781.6604 -233.50949 Loop time of 1.90735e-06 on 1 procs for 0 steps with 910 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: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13538 ave 13538 max 13538 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: 550940 ave 550940 max 550940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550940 Ave neighs/atom = 605.429 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) = 6.786 | 6.786 | 6.786 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 -3781.6604 -3781.6604 30.646061 86.492056 4.0468935 -233.50949 -233.50949 189.58152 -994.31175 104.20177 2.3188317 698.45744 Loop time of 2.14577e-06 on 1 procs for 0 steps with 910 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: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13538 ave 13538 max 13538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 275470 ave 275470 max 275470 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550940 ave 550940 max 550940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550940 Ave neighs/atom = 605.429 Neighbor list builds = 0 Dangerous builds = 0 910 -3781.66036936428 eV 2.31883168810658 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00