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 = 4.07372 4.07372 4.07372 Created orthogonal box = (0 -64.1571 0) to (39.2855 64.1571 9.97853) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.33637 6.20835 6.65235 Created 1492 atoms create_atoms CPU = 0.000467062 secs 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.33637 6.20835 6.65235 Created 1492 atoms create_atoms CPU = 0.000431776 secs 1492 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 9 28 3 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 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2962 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 9 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 7.399 | 7.399 | 7.399 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9015.1168 0 -9015.1168 4502.7996 30 0 -9069.7156 0 -9069.7156 -538.65455 Loop time of 0.796314 on 1 procs for 30 steps with 2962 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9015.11679605 -9069.70747874 -9069.71562765 Force two-norm initial, final = 52.2368 0.207017 Force max component initial, final = 9.19585 0.0216889 Final line search alpha, max atom move = 1 0.0216889 Iterations, force evaluations = 30 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77322 | 0.77322 | 0.77322 | 0.0 | 97.10 Neigh | 0.016423 | 0.016423 | 0.016423 | 0.0 | 2.06 Comm | 0.0034294 | 0.0034294 | 0.0034294 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003241 | | | 0.41 Nlocal: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11554 ave 11554 max 11554 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: 588418 ave 588418 max 588418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588418 Ave neighs/atom = 198.656 Neighbor list builds = 1 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.399 | 7.399 | 7.399 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -9069.7156 0 -9069.7156 -538.65455 50300.632 32 0 -9069.7373 0 -9069.7373 -427.14711 50288.661 Loop time of 0.0554981 on 1 procs for 2 steps with 2962 atoms 108.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9069.71562765 -9069.73450797 -9069.73731146 Force two-norm initial, final = 26.9164 3.95729 Force max component initial, final = 24.4828 3.65595 Final line search alpha, max atom move = 0.000105698 0.000386426 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054466 | 0.054466 | 0.054466 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007963 | | | 1.43 Nlocal: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11566 ave 11566 max 11566 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: 588846 ave 588846 max 588846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588846 Ave neighs/atom = 198.8 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 9 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 7.537 | 7.537 | 7.537 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9069.7373 0 -9069.7373 -427.14711 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2962 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: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11566 ave 11566 max 11566 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: 588840 ave 588840 max 588840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588840 Ave neighs/atom = 198.798 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) = 7.537 | 7.537 | 7.537 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 -9069.7373 -9069.7373 39.323569 128.3141 9.9665019 -427.14711 -427.14711 -47.822064 -1117.2824 -116.33683 2.6012083 1530.8983 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2962 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: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11566 ave 11566 max 11566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 294420 ave 294420 max 294420 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588840 ave 588840 max 588840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588840 Ave neighs/atom = 198.798 Neighbor list builds = 0 Dangerous builds = 0 2962 -9493.58592750424 eV 2.60120830828657 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01