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 = 2.86 2.86 2.86 Created orthogonal box = (0 -36.6287 0) to (18.3129 36.6287 2.86) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.01991 4.01991 2.86 Created 165 atoms create_atoms CPU = 0.000145912 secs 165 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.01991 4.01991 2.86 Created 165 atoms create_atoms CPU = 4.1008e-05 secs 165 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 7 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 5.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 328 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 7 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.415 | 4.415 | 4.415 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -456.40497 0 -456.40497 40824.687 64 0 -498.28152 0 -498.28152 4301.9596 Loop time of 0.021569 on 1 procs for 64 steps with 328 atoms 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -456.404970825 -498.281073155 -498.281521656 Force two-norm initial, final = 90.2417 0.0999297 Force max component initial, final = 34.6691 0.0387226 Final line search alpha, max atom move = 1 0.0387226 Iterations, force evaluations = 64 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019401 | 0.019401 | 0.019401 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014532 | 0.0014532 | 0.0014532 | 0.0 | 6.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007145 | | | 3.31 Nlocal: 328 ave 328 max 328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2682 ave 2682 max 2682 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: 19008 ave 19008 max 19008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19008 Ave neighs/atom = 57.9512 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.415 | 4.415 | 4.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -498.28152 0 -498.28152 4301.9596 3836.8584 68 0 -498.30431 0 -498.30431 4247.2592 3837.2419 Loop time of 0.00124693 on 1 procs for 4 steps with 328 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 = -498.281521656 -498.304278718 -498.304311829 Force two-norm initial, final = 11.7815 0.288178 Force max component initial, final = 9.79921 0.257999 Final line search alpha, max atom move = 0.00185311 0.000478102 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 78.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 6.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001855 | | | 14.88 Nlocal: 328 ave 328 max 328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2572 ave 2572 max 2572 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: 19022 ave 19022 max 19022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19022 Ave neighs/atom = 57.9939 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 7 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.552 | 4.552 | 4.552 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -498.30431 0 -498.30431 4247.2592 Loop time of 1.19209e-06 on 1 procs for 0 steps with 328 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: 328 ave 328 max 328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2593 ave 2593 max 2593 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: 19020 ave 19020 max 19020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19020 Ave neighs/atom = 57.9878 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) = 4.552 | 4.552 | 4.552 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 -498.30431 -498.30431 18.364117 73.257457 2.8523137 4247.2592 4247.2592 -28.369104 12877.581 -107.43381 2.2897269 107.4319 Loop time of 1.19209e-06 on 1 procs for 0 steps with 328 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: 328 ave 328 max 328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2593 ave 2593 max 2593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9510 ave 9510 max 9510 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19020 ave 19020 max 19020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19020 Ave neighs/atom = 57.9878 Neighbor list builds = 0 Dangerous builds = 0 328 -498.304311829114 eV 2.28972691757701 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00