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 = 4.12887 4.12887 4.12887 Created orthogonal box = (0 -44.0884 0) to (31.1723 44.0884 5.83911) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.01571 6.96068 5.83911 Created 458 atoms create_atoms CPU = 0.000372887 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.01571 6.96068 5.83911 Created 458 atoms create_atoms CPU = 0.000243902 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 7 20 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 906 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 = 7 20 2 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) = 4.993 | 4.993 | 4.993 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3334.3516 0 -3334.3516 387.19711 59 0 -3355.7218 0 -3355.7218 -3647.6657 Loop time of 0.579771 on 1 procs for 59 steps with 906 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 = -3334.35159751 -3355.71865946 -3355.72183884 Force two-norm initial, final = 27.1474 0.133943 Force max component initial, final = 7.22449 0.0288748 Final line search alpha, max atom move = 1 0.0288748 Iterations, force evaluations = 59 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56528 | 0.56528 | 0.56528 | 0.0 | 97.50 Neigh | 0.0079079 | 0.0079079 | 0.0079079 | 0.0 | 1.36 Comm | 0.0040526 | 0.0040526 | 0.0040526 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002532 | | | 0.44 Nlocal: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6046 ave 6046 max 6046 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: 162208 ave 162208 max 162208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162208 Ave neighs/atom = 179.038 Neighbor list builds = 2 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.993 | 4.993 | 4.993 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -3355.7218 0 -3355.7218 -3647.6657 16049.799 62 0 -3355.7969 0 -3355.7969 48.992222 15991.62 Loop time of 0.0284228 on 1 procs for 3 steps with 906 atoms 105.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3355.72183884 -3355.79635208 -3355.79688305 Force two-norm initial, final = 57.3856 0.146038 Force max component initial, final = 43.286 0.0289034 Final line search alpha, max atom move = 0.000590081 1.70554e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027757 | 0.027757 | 0.027757 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004897 | | | 1.72 Nlocal: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6022 ave 6022 max 6022 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: 162040 ave 162040 max 162040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162040 Ave neighs/atom = 178.852 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 7 20 2 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) = 5.131 | 5.131 | 5.131 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3355.7969 0 -3355.7969 48.992222 Loop time of 1.19209e-06 on 1 procs for 0 steps with 906 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: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6022 ave 6022 max 6022 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: 163204 ave 163204 max 163204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163204 Ave neighs/atom = 180.137 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) = 5.131 | 5.131 | 5.131 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 -3355.7969 -3355.7969 31.131113 88.176825 5.825636 48.992222 48.992222 1.2649882 144.32042 1.3912589 2.6856125 890.16883 Loop time of 1.90735e-06 on 1 procs for 0 steps with 906 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: 906 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6022 ave 6022 max 6022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81602 ave 81602 max 81602 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163204 ave 163204 max 163204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163204 Ave neighs/atom = 180.137 Neighbor list builds = 0 Dangerous builds = 0 906 -3355.796883054 eV 2.68561252754996 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00