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 -33.4583 0) to (33.4552 33.4583 3.1472) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.44096 4.44096 3.1472 Created 227 atoms create_atoms CPU = 0.000172138 secs 227 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.44096 4.44096 3.1472 Created 227 atoms create_atoms CPU = 8.4877e-05 secs 227 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 = 11 22 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 = 450 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 = 11 22 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) = 4.44 | 4.44 | 4.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2933.7133 0 -2933.7133 66017.225 44 0 -3053.7018 0 -3053.7018 -12658.419 Loop time of 0.0465522 on 1 procs for 44 steps with 450 atoms 107.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2933.71331262 -3053.6990406 -3053.70184185 Force two-norm initial, final = 236.746 0.21779 Force max component initial, final = 74.6891 0.0374942 Final line search alpha, max atom move = 1 0.0374942 Iterations, force evaluations = 44 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044574 | 0.044574 | 0.044574 | 0.0 | 95.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012338 | 0.0012338 | 0.0012338 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007443 | | | 1.60 Nlocal: 450 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3235 ave 3235 max 3235 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: 26290 ave 26290 max 26290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26290 Ave neighs/atom = 58.4222 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.44 | 4.44 | 4.44 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -3053.7018 0 -3053.7018 -12658.419 7045.6702 48 0 -3053.8251 0 -3053.8251 -3097.4031 7024.4506 Loop time of 0.00433397 on 1 procs for 4 steps with 450 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3053.70184185 -3053.82292286 -3053.82505065 Force two-norm initial, final = 79.6603 2.21588 Force max component initial, final = 75.9622 2.14323 Final line search alpha, max atom move = 0.000113472 0.000243196 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0039449 | 0.0039449 | 0.0039449 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 2.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002961 | | | 6.83 Nlocal: 450 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3236 ave 3236 max 3236 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: 26444 ave 26444 max 26444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26444 Ave neighs/atom = 58.7644 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 = 11 22 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) = 4.578 | 4.578 | 4.578 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3053.8251 0 -3053.8251 -3097.4031 Loop time of 9.53674e-07 on 1 procs for 0 steps with 450 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: 450 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3236 ave 3236 max 3236 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: 26444 ave 26444 max 26444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26444 Ave neighs/atom = 58.7644 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) = 4.578 | 4.578 | 4.578 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 -3053.8251 -3053.8251 33.458462 66.916684 3.1374151 -3097.4031 -3097.4031 -115.50922 -8689.3798 -487.32009 2.5357074 230.94649 Loop time of 9.53674e-07 on 1 procs for 0 steps with 450 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: 450 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3236 ave 3236 max 3236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13222 ave 13222 max 13222 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26444 ave 26444 max 26444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26444 Ave neighs/atom = 58.7644 Neighbor list builds = 0 Dangerous builds = 0 450 -3053.82505064625 eV 2.53570737262754 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