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 -31.4751 0) to (3.1472 31.4751 3.1472) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.1472 3.1472 3.1472 Created 21 atoms create_atoms CPU = 0.000116825 secs 21 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.1472 3.1472 3.1472 Created 21 atoms create_atoms CPU = 8.10623e-06 secs 21 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 = 2 21 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 2 atoms, new total = 40 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 = 2 21 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) = 4.349 | 4.349 | 4.349 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -272.79979 0 -272.79979 -264.92096 1 0 -272.79994 0 -272.79994 -262.78295 Loop time of 0.000169039 on 1 procs for 1 steps with 40 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 = -272.799791937 -272.799791937 -272.799936087 Force two-norm initial, final = 0.0701982 0.0205459 Force max component initial, final = 0.044748 0.0114927 Final line search alpha, max atom move = 1 0.0114927 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 78.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 8.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.241e-05 | | | 13.26 Nlocal: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 928 ave 928 max 928 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2320 Ave neighs/atom = 58 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.349 | 4.349 | 4.349 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -272.79994 0 -272.79994 -262.78295 623.51433 2 0 -272.79994 0 -272.79994 -122.96883 623.4812 Loop time of 0.000183821 on 1 procs for 1 steps with 40 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 = -272.799936087 -272.799936087 -272.799937895 Force two-norm initial, final = 0.0915994 0.0206296 Force max component initial, final = 0.0631202 0.0114444 Final line search alpha, max atom move = 0.0158428 0.000181312 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 76.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 7.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.076e-05 | | | 16.73 Nlocal: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 928 ave 928 max 928 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2320 Ave neighs/atom = 58 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 = 2 21 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) = 4.487 | 4.487 | 4.487 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -272.79994 0 -272.79994 -122.96883 Loop time of 0 on 1 procs for 0 steps with 40 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 | | 0 | | | 0.00 Nlocal: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 928 ave 928 max 928 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2320 Ave neighs/atom = 58 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) = 4.487 | 4.487 | 4.487 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 -272.79994 -272.79994 3.1471164 62.950294 3.1471164 -122.96883 -122.96883 4.5491957 -378.00489 4.5491957 2.7255069 1.015903e-05 Loop time of 1.19209e-06 on 1 procs for 0 steps with 40 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: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 928 ave 928 max 928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2320 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 40 -272.799937894903 eV 2.72550685749484 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