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 -32.0984 0) to (16.0476 32.0984 3.1472) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.7033 3.7033 3.1472 Created 106 atoms create_atoms CPU = 0.000127077 secs 106 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.7033 3.7033 3.1472 Created 106 atoms create_atoms CPU = 2.40803e-05 secs 106 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 = 6 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 4 atoms, new total = 208 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 = 6 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) = 4.385 | 4.385 | 4.385 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1334.7112 0 -1334.7112 127766.5 63 0 -1408.0651 0 -1408.0651 9088.4965 Loop time of 0.036494 on 1 procs for 63 steps with 208 atoms 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1334.71119874 -1408.06429823 -1408.0651008 Force two-norm initial, final = 135.564 0.111414 Force max component initial, final = 39.6783 0.025098 Final line search alpha, max atom move = 1 0.025098 Iterations, force evaluations = 63 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034758 | 0.034758 | 0.034758 | 0.0 | 95.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005717 | | | 1.57 Nlocal: 208 ave 208 max 208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2002 ave 2002 max 2002 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: 12156 ave 12156 max 12156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12156 Ave neighs/atom = 58.4423 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.385 | 4.385 | 4.385 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -1408.0651 0 -1408.0651 9088.4965 3242.2682 64 0 -1408.0651 0 -1408.0651 8854.6358 3242.5309 Loop time of 0.00132394 on 1 procs for 1 steps with 208 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 = -1408.0651008 -1408.0651008 -1408.06512348 Force two-norm initial, final = 0.74874 0.193514 Force max component initial, final = 0.662712 0.148944 Final line search alpha, max atom move = 0.00150895 0.00022475 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 89.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.3379e-05 | 3.3379e-05 | 3.3379e-05 | 0.0 | 2.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001087 | | | 8.21 Nlocal: 208 ave 208 max 208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2032 ave 2032 max 2032 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: 12176 ave 12176 max 12176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12176 Ave neighs/atom = 58.5385 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 = 6 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) = 4.523 | 4.523 | 4.523 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1408.0651 0 -1408.0651 8854.6358 Loop time of 1.90735e-06 on 1 procs for 0 steps with 208 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: 208 ave 208 max 208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2032 ave 2032 max 2032 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: 12176 ave 12176 max 12176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12176 Ave neighs/atom = 58.5385 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) = 4.523 | 4.523 | 4.523 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 -1408.0651 -1408.0651 16.048502 64.196831 3.1472848 8854.6358 8854.6358 23.905904 26613.599 -73.597292 2.5477391 219.06589 Loop time of 9.53674e-07 on 1 procs for 0 steps with 208 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: 208 ave 208 max 208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2032 ave 2032 max 2032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6088 ave 6088 max 6088 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12176 ave 12176 max 12176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12176 Ave neighs/atom = 58.5385 Neighbor list builds = 0 Dangerous builds = 0 208 -1408.06512348095 eV 2.54773905889147 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