LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.64065 3.64065 3.64065 Created orthogonal box = (0 -38.1871 0) to (46.7649 38.1871 8.91773) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9519 5.55395 5.94515 Created 1326 atoms create_atoms CPU = 0.000780821 secs 1326 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9519 5.55395 5.94515 Created 1326 atoms create_atoms CPU = 0.000678062 secs 1326 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1146) 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 10 16 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 60 atoms, new total = 2592 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 10 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 8.14 | 8.14 | 8.14 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8418.3046 0 -8418.3046 -7103.9907 36 0 -8443.7118 0 -8443.7118 -18495.803 Loop time of 2.1325 on 1 procs for 36 steps with 2592 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 = -8418.30455361 -8443.7047305 -8443.71183348 Force two-norm initial, final = 10.8895 0.209259 Force max component initial, final = 1.46579 0.00878929 Final line search alpha, max atom move = 1 0.00878929 Iterations, force evaluations = 36 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1253 | 2.1253 | 2.1253 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042374 | 0.0042374 | 0.0042374 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00294 | | | 0.14 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11434 ave 11434 max 11434 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: 810972 ave 810972 max 810972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 810972 Ave neighs/atom = 312.875 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.142 | 8.142 | 8.142 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -8443.7118 0 -8443.7118 -18495.803 31850.826 42 0 -8445.3019 0 -8445.3019 -4235.2601 31542.578 Loop time of 0.293541 on 1 procs for 6 steps with 2592 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 = -8443.71183348 -8445.30128545 -8445.30191096 Force two-norm initial, final = 460.181 2.34346 Force max component initial, final = 336.374 2.21544 Final line search alpha, max atom move = 0.00012046 0.000266871 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29143 | 0.29143 | 0.29143 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001611 | | | 0.55 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11633 ave 11633 max 11633 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: 817968 ave 817968 max 817968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817968 Ave neighs/atom = 315.574 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 10 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 8.281 | 8.281 | 8.281 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8445.3019 0 -8445.3019 -4235.2601 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2592 atoms 167.8% 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11794 ave 11794 max 11794 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: 818748 ave 818748 max 818748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818748 Ave neighs/atom = 315.875 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) = 8.281 | 8.281 | 8.281 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 -8445.3019 -8445.3019 46.524658 76.374116 8.8770321 -4235.2601 -4235.2601 -33.157572 -12784.64 112.01757 2.3014586 1445.3597 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2592 atoms 314.6% 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11794 ave 11794 max 11794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409374 ave 409374 max 409374 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 818748 ave 818748 max 818748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818748 Ave neighs/atom = 315.875 Neighbor list builds = 0 Dangerous builds = 0 2592 -8445.30191095572 eV 2.30145858606877 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02