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 -37.2413 0) to (45.6073 37.2413 7.70903) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.21226 4.78777 5.13936 Created 841 atoms create_atoms CPU = 0.000491858 secs 841 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.21226 4.78777 5.13936 Created 841 atoms create_atoms CPU = 0.000354052 secs 841 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 = 15 24 3 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 12 atoms, new total = 1670 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 = 15 24 3 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) = 4.656 | 4.656 | 4.656 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10837.978 0 -10837.978 82701.299 186 0 -11295.547 0 -11295.547 -9557.1581 Loop time of 0.932203 on 1 procs for 186 steps with 1670 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10837.9778128 -11295.5369133 -11295.5471396 Force two-norm initial, final = 430.222 0.441254 Force max component initial, final = 66.9736 0.0703862 Final line search alpha, max atom move = 0.740972 0.0521542 Iterations, force evaluations = 186 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90081 | 0.90081 | 0.90081 | 0.0 | 96.63 Neigh | 0.008481 | 0.008481 | 0.008481 | 0.0 | 0.91 Comm | 0.010543 | 0.010543 | 0.010543 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01237 | | | 1.33 Nlocal: 1670 ave 1670 max 1670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4952 ave 4952 max 4952 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: 97908 ave 97908 max 97908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97908 Ave neighs/atom = 58.6275 Neighbor list builds = 2 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 : 186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.656 | 4.656 | 4.656 Mbytes Step Temp E_pair E_mol TotEng Press Volume 186 0 -11295.547 0 -11295.547 -9557.1581 26187.196 189 0 -11295.815 0 -11295.815 -390.37569 26106.232 Loop time of 0.011471 on 1 procs for 3 steps with 1670 atoms 174.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11295.5471396 -11295.8151578 -11295.8151714 Force two-norm initial, final = 244.934 1.15693 Force max component initial, final = 174.911 0.826233 Final line search alpha, max atom move = 0.00167036 0.00138011 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010823 | 0.010823 | 0.010823 | 0.0 | 94.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005183 | | | 4.52 Nlocal: 1670 ave 1670 max 1670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4925 ave 4925 max 4925 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: 97928 ave 97928 max 97928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97928 Ave neighs/atom = 58.6395 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 = 15 24 3 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) = 4.794 | 4.794 | 4.794 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11295.815 0 -11295.815 -390.37569 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1670 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: 1670 ave 1670 max 1670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4925 ave 4925 max 4925 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: 97992 ave 97992 max 97992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97992 Ave neighs/atom = 58.6778 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) = 4.794 | 4.794 | 4.794 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 -11295.815 -11295.815 45.538144 74.482639 7.6968638 -390.37569 -390.37569 28.80001 -1250.5541 50.627029 2.3702417 2030.1164 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1670 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: 1670 ave 1670 max 1670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4925 ave 4925 max 4925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48996 ave 48996 max 48996 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97992 ave 97992 max 97992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97992 Ave neighs/atom = 58.6778 Neighbor list builds = 0 Dangerous builds = 0 1670 -11295.8151714281 eV 2.37024173906376 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