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 = 3.70049 3.70049 3.70049 Created orthogonal box = (0 -63.2376 0) to (31.617 63.2376 3.70049) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7642 4.7642 3.70049 Created 586 atoms create_atoms CPU = 0.000313997 secs 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7642 4.7642 3.70049 Created 586 atoms create_atoms CPU = 0.000185966 secs 586 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 12 47 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 5.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1160 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 12 47 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.62 | 4.62 | 4.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1720.2686 0 -1720.2686 2328.5241 51 0 -1733.4518 0 -1733.4518 -5527.2535 Loop time of 0.0713499 on 1 procs for 51 steps with 1160 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1720.26863925 -1733.4504846 -1733.45180519 Force two-norm initial, final = 23.5004 0.156149 Force max component initial, final = 6.22128 0.034834 Final line search alpha, max atom move = 1 0.034834 Iterations, force evaluations = 51 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065841 | 0.065841 | 0.065841 | 0.0 | 92.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031121 | 0.0031121 | 0.0031121 | 0.0 | 4.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002397 | | | 3.36 Nlocal: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5636 ave 5636 max 5636 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: 62208 ave 62208 max 62208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62208 Ave neighs/atom = 53.6276 Neighbor list builds = 0 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.62 | 4.62 | 4.62 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -1733.4518 0 -1733.4518 -5527.2535 14797.37 54 0 -1733.4873 0 -1733.4873 -2933.9619 14762.155 Loop time of 0.00525117 on 1 procs for 3 steps with 1160 atoms 190.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1733.45180519 -1733.48706132 -1733.48727202 Force two-norm initial, final = 40.5263 0.167409 Force max component initial, final = 32.6037 0.0360194 Final line search alpha, max atom move = 0.000646371 2.32819e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.004344 | 0.004344 | 0.004344 | 0.0 | 82.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 3.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000705 | | | 13.43 Nlocal: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5624 ave 5624 max 5624 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: 62352 ave 62352 max 62352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62352 Ave neighs/atom = 53.7517 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 12 47 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.758 | 4.758 | 4.758 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1733.4873 0 -1733.4873 -2933.9619 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1160 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: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5636 ave 5636 max 5636 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: 62352 ave 62352 max 62352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62352 Ave neighs/atom = 53.7517 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) = 4.758 | 4.758 | 4.758 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 -1733.4873 -1733.4873 31.566809 126.47526 3.6975452 -2933.9619 -2933.9619 -0.021346851 -8800.0204 -1.8440187 2.3182682 186.24626 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1160 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: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5636 ave 5636 max 5636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31176 ave 31176 max 31176 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62352 ave 62352 max 62352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62352 Ave neighs/atom = 53.7517 Neighbor list builds = 0 Dangerous builds = 0 1160 -1733.48727201532 eV 2.31826821176431 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00