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 -41.7555 0) to (14.7617 41.7555 4.45081) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.36788 4.74458 4.45081 Created 178 atoms create_atoms CPU = 0.000185966 secs 178 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.36788 4.74458 4.45081 Created 178 atoms create_atoms CPU = 7.70092e-05 secs 178 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 27 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 6 atoms, new total = 350 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 27 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) = 4.435 | 4.435 | 4.435 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2306.03 0 -2306.03 45720.01 42 0 -2369.3981 0 -2369.3981 -6519.1862 Loop time of 0.046062 on 1 procs for 42 steps with 350 atoms 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2306.02996091 -2369.39577057 -2369.39807237 Force two-norm initial, final = 180.811 0.219119 Force max component initial, final = 78.0828 0.0416055 Final line search alpha, max atom move = 1 0.0416055 Iterations, force evaluations = 42 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044223 | 0.044223 | 0.044223 | 0.0 | 96.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 2.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006783 | | | 1.47 Nlocal: 350 ave 350 max 350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2658 ave 2658 max 2658 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: 20364 ave 20364 max 20364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20364 Ave neighs/atom = 58.1829 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.435 | 4.435 | 4.435 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -2369.3981 0 -2369.3981 -6519.1862 5486.791 45 0 -2369.4239 0 -2369.4239 -2438.5557 5478.7564 Loop time of 0.00408697 on 1 procs for 3 steps with 350 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 = -2369.39807237 -2369.42322457 -2369.4238953 Force two-norm initial, final = 27.6554 0.236849 Force max component initial, final = 27.1701 0.0491126 Final line search alpha, max atom move = 0.000183108 8.99291e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0037081 | 0.0037081 | 0.0037081 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 2.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002778 | | | 6.80 Nlocal: 350 ave 350 max 350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 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: 20412 ave 20412 max 20412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20412 Ave neighs/atom = 58.32 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 27 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) = 4.573 | 4.573 | 4.573 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2369.4239 0 -2369.4239 -2438.5557 Loop time of 9.53674e-07 on 1 procs for 0 steps with 350 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: 350 ave 350 max 350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 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: 20412 ave 20412 max 20412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20412 Ave neighs/atom = 58.32 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) = 4.573 | 4.573 | 4.573 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 -2369.4239 -2369.4239 14.732183 83.510946 4.4531925 -2438.5557 -2438.5557 1.2900241 -7312.9917 -3.9653413 2.4726573 254.85351 Loop time of 9.53674e-07 on 1 procs for 0 steps with 350 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: 350 ave 350 max 350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10206 ave 10206 max 10206 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20412 ave 20412 max 20412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20412 Ave neighs/atom = 58.32 Neighbor list builds = 0 Dangerous builds = 0 350 -2369.42389530005 eV 2.47265732209187 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