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 = 3.1472 3.1472 3.1472 Created orthogonal box = (0 -38.8044 0) to (13.7183 38.8044 4.45081) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.05412 4.08435 4.45081 Created 154 atoms create_atoms CPU = 0.000155926 secs 154 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.05412 4.08435 4.45081 Created 154 atoms create_atoms CPU = 4.88758e-05 secs 154 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 = 6.2447 ghost atom cutoff = 6.2447 binsize = 3.12235, bins = 5 25 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 6.2447 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 304 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 = 6.2447 ghost atom cutoff = 6.2447 binsize = 3.12235, bins = 5 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.2447 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) = 4.42 | 4.42 | 4.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2016.4012 0 -2016.4012 69951.34 33 0 -2057.4907 0 -2057.4907 8885.4982 Loop time of 0.0269289 on 1 procs for 33 steps with 304 atoms 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2016.40116569 -2057.48897836 -2057.49070888 Force two-norm initial, final = 90.08 0.172891 Force max component initial, final = 24.0805 0.02474 Final line search alpha, max atom move = 1 0.02474 Iterations, force evaluations = 33 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025326 | 0.025326 | 0.025326 | 0.0 | 94.05 Neigh | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 1.89 Comm | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 2.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004215 | | | 1.57 Nlocal: 304 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2061 ave 2061 max 2061 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: 17744 ave 17744 max 17744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17744 Ave neighs/atom = 58.3684 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 : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.42 | 4.42 | 4.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -2057.4907 0 -2057.4907 8885.4982 4738.6194 36 0 -2057.5097 0 -2057.5097 4252.621 4746.4599 Loop time of 0.00251007 on 1 procs for 3 steps with 304 atoms 398.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2057.49070888 -2057.50933932 -2057.5097018 Force two-norm initial, final = 24.5937 0.212832 Force max component initial, final = 22.628 0.0451827 Final line search alpha, max atom move = 0.000276285 1.24833e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002284 | 0.002284 | 0.002284 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 2.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001671 | | | 6.66 Nlocal: 304 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2050 ave 2050 max 2050 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: 17724 ave 17724 max 17724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17724 Ave neighs/atom = 58.3026 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 = 6.2447 ghost atom cutoff = 6.2447 binsize = 3.12235, bins = 5 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.2447 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) = 4.557 | 4.557 | 4.557 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2057.5097 0 -2057.5097 4252.621 Loop time of 9.53674e-07 on 1 procs for 0 steps with 304 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: 304 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2050 ave 2050 max 2050 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: 17724 ave 17724 max 17724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17724 Ave neighs/atom = 58.3026 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) = 4.557 | 4.557 | 4.557 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 -2057.5097 -2057.5097 13.717723 77.608869 4.4583734 4252.621 4252.621 4.8410912 12750.497 2.5248191 2.5463349 242.9445 Loop time of 9.53674e-07 on 1 procs for 0 steps with 304 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: 304 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2050 ave 2050 max 2050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8862 ave 8862 max 8862 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17724 ave 17724 max 17724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17724 Ave neighs/atom = 58.3026 Neighbor list builds = 0 Dangerous builds = 0 304 -2057.50970179811 eV 2.54633487209071 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00 Potential info: Mo potential Atomic number: 42 Potential info: Mo potential Atomic number: 42