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 = 4.03208 4.03208 4.03208 Created orthogonal box = (0 -63.5013 0) to (38.884 63.5013 9.87655) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.27161 6.1449 6.58436 Created 1491 atoms create_atoms CPU = 0.000672102 secs 1491 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.27161 6.1449 6.58436 Created 1491 atoms create_atoms CPU = 0.000534058 secs 1491 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 11 34 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 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 21 atoms, new total = 2961 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 11 34 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 6.1 | 6.1 | 6.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9871.8876 0 -9871.8876 4179.226 28 0 -9931.1783 0 -9931.1783 -1159.5875 Loop time of 0.449875 on 1 procs for 28 steps with 2961 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 = -9871.88760735 -9931.16880099 -9931.17830868 Force two-norm initial, final = 51.6439 0.27747 Force max component initial, final = 9.16935 0.0446717 Final line search alpha, max atom move = 0.882797 0.0394361 Iterations, force evaluations = 28 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43211 | 0.43211 | 0.43211 | 0.0 | 96.05 Neigh | 0.012031 | 0.012031 | 0.012031 | 0.0 | 2.67 Comm | 0.0026169 | 0.0026169 | 0.0026169 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003119 | | | 0.69 Nlocal: 2961 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8889 ave 8889 max 8889 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: 374192 ave 374192 max 374192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374192 Ave neighs/atom = 126.374 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.1 | 6.1 | 6.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -9931.1783 0 -9931.1783 -1159.5875 48774.049 30 0 -9931.2044 0 -9931.2044 -399.02775 48728.2 Loop time of 0.052892 on 1 procs for 2 steps with 2961 atoms 113.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9931.17830868 -9931.19986167 -9931.20443464 Force two-norm initial, final = 44.3194 0.289439 Force max component initial, final = 43.3357 0.0672913 Final line search alpha, max atom move = 7.19988e-05 4.84489e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051534 | 0.051534 | 0.051534 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001095 | | | 2.07 Nlocal: 2961 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8878 ave 8878 max 8878 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: 371928 ave 371928 max 371928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371928 Ave neighs/atom = 125.609 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 11 34 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 6.237 | 6.237 | 6.237 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9931.2044 0 -9931.2044 -399.02775 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2961 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: 2961 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8882 ave 8882 max 8882 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: 373422 ave 373422 max 373422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373422 Ave neighs/atom = 126.113 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) = 6.237 | 6.237 | 6.237 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 -9931.2044 -9931.2044 38.897117 127.00267 9.8639329 -399.02775 -399.02775 0.10602331 -1199.399 2.2097026 2.5820458 1564.467 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2961 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: 2961 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8882 ave 8882 max 8882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186711 ave 186711 max 186711 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373422 ave 373422 max 373422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373422 Ave neighs/atom = 126.113 Neighbor list builds = 0 Dangerous builds = 0 2961 -9931.20443464023 eV 2.58204579934608 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00