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 -69.8418 0) to (28.5111 69.8418 9.87655) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.84267 6.0526 6.58436 Created 1202 atoms create_atoms CPU = 0.000607014 secs 1202 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.84267 6.0526 6.58436 Created 1202 atoms create_atoms CPU = 0.000459909 secs 1202 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 = 8 37 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 20 atoms, new total = 2384 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 = 8 37 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) = 6.013 | 6.013 | 6.013 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7976.9462 0 -7976.9462 927.45289 29 0 -7995.6199 0 -7995.6199 -3894.4226 Loop time of 0.373156 on 1 procs for 29 steps with 2384 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 = -7976.94618945 -7995.6135824 -7995.61990731 Force two-norm initial, final = 21.0701 0.224096 Force max component initial, final = 3.80786 0.0336097 Final line search alpha, max atom move = 1 0.0336097 Iterations, force evaluations = 29 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36141 | 0.36141 | 0.36141 | 0.0 | 96.85 Neigh | 0.006758 | 0.006758 | 0.006758 | 0.0 | 1.81 Comm | 0.0025189 | 0.0025189 | 0.0025189 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002473 | | | 0.66 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8038 ave 8038 max 8038 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: 298632 ave 298632 max 298632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298632 Ave neighs/atom = 125.265 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.013 | 6.013 | 6.013 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -7995.6199 0 -7995.6199 -3894.4226 39333.684 32 0 -7995.816 0 -7995.816 -552.30651 39168.524 Loop time of 0.0447071 on 1 procs for 3 steps with 2384 atoms 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7995.61990731 -7995.81407829 -7995.81598171 Force two-norm initial, final = 131.715 2.2925 Force max component initial, final = 96.7827 1.98197 Final line search alpha, max atom move = 8.95633e-05 0.000177512 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043464 | 0.043464 | 0.043464 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001004 | | | 2.25 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8026 ave 8026 max 8026 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: 286732 ave 286732 max 286732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286732 Ave neighs/atom = 120.273 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 = 8 37 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) = 6.151 | 6.151 | 6.151 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7995.816 0 -7995.816 -552.30651 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8026 ave 8026 max 8026 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: 295084 ave 295084 max 295084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295084 Ave neighs/atom = 123.777 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) = 6.151 | 6.151 | 6.151 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 -7995.816 -7995.816 28.45577 139.68351 9.8542083 -552.30651 -552.30651 80.914434 -1691.8376 -45.996399 2.6593474 890.81997 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8026 ave 8026 max 8026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147542 ave 147542 max 147542 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295084 ave 295084 max 295084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295084 Ave neighs/atom = 123.777 Neighbor list builds = 0 Dangerous builds = 0 2384 -7995.81598170577 eV 2.65934741283019 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00