LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.12887 4.12887 4.12887 Created orthogonal box = (0 -68.7222 0) to (68.7181 68.7222 4.12887) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70584 5.70584 4.12887 Created 1109 atoms create_atoms CPU = 0.000411987 secs 1109 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70584 5.70584 4.12887 Created 1109 atoms create_atoms CPU = 0.000298977 secs 1109 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 15 30 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2192 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 15 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 9.956 | 9.956 | 9.956 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8100.5462 0 -8100.5462 -6207.6746 272 0 -8124.9349 0 -8124.9349 -8948.2044 Loop time of 7.80078 on 1 procs for 272 steps with 2192 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 = -8100.54623112 -8124.93492218 -8124.93492218 Force two-norm initial, final = 18.2697 4.02976e-05 Force max component initial, final = 3.47046 5.0815e-06 Final line search alpha, max atom move = 1 5.0815e-06 Iterations, force evaluations = 272 521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7038 | 7.7038 | 7.7038 | 0.0 | 98.76 Neigh | 0.0272 | 0.0272 | 0.0272 | 0.0 | 0.35 Comm | 0.04544 | 0.04544 | 0.04544 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02437 | | | 0.31 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14917 ave 14917 max 14917 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: 389242 ave 389242 max 389242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 389242 Ave neighs/atom = 177.574 Neighbor list builds = 3 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 : 272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.956 | 9.956 | 9.956 Mbytes Step Temp E_pair E_mol TotEng Press Volume 272 0 -8124.9349 0 -8124.9349 -8948.2044 38996.887 1272 0 -8125.7182 0 -8125.7182 -1317.4802 38699.604 Loop time of 30.1502 on 1 procs for 1000 steps with 2192 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -8124.93492218 -8125.71818724 -8125.71818787 Force two-norm initial, final = 285.036 0.148196 Force max component initial, final = 213.572 0.112172 Final line search alpha, max atom move = 0.035635 0.00399725 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.524 | 29.524 | 29.524 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13747 | 0.13747 | 0.13747 | 0.0 | 0.46 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4888 | | | 1.62 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13533 ave 13533 max 13533 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: 388496 ave 388496 max 388496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388496 Ave neighs/atom = 177.234 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 15 30 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 9.839 | 9.839 | 9.839 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8125.7182 0 -8125.7182 -1317.4802 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2192 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 | | 1.192e-06 | | |100.00 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13553 ave 13553 max 13553 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: 394128 ave 394128 max 394128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 394128 Ave neighs/atom = 179.803 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.839 | 9.839 | 9.839 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 -8125.7182 -8125.7182 68.399694 137.44449 4.1164707 -1317.4802 -1317.4802 3.8520931 -3960.9228 4.6300172 2.6006858 1000.6808 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2192 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 | | 1.192e-06 | | |100.00 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13553 ave 13553 max 13553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 197064 ave 197064 max 197064 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 394128 ave 394128 max 394128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 394128 Ave neighs/atom = 179.803 Neighbor list builds = 0 Dangerous builds = 0 2192 -8125.71818786991 eV 2.60068578497981 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:38