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 = 6.40011 6.40011 6.40011 Created orthogonal box = (0 -65.275 0) to (56.5242 65.275 11.0853) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 10.1454 10.0413 11.0853 Created 629 atoms create_atoms CPU = 0.000276089 secs 629 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 10.1454 10.0413 11.0853 Created 627 atoms create_atoms CPU = 0.00018692 secs 627 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 13 29 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 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 1224 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 13 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 4.597 | 4.597 | 4.597 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4967.0814 0 -4967.0814 316579.53 1 0 -4967.0814 0 -4967.0814 316579.53 Loop time of 0.056577 on 1 procs for 1 steps with 1224 atoms 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4967.08141457 -4967.08141457 -4967.08141457 Force two-norm initial, final = 41.7636 41.7636 Force max component initial, final = 6.62688 6.62688 Final line search alpha, max atom move = 7.02686e-12 4.65661e-11 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055271 | 0.055271 | 0.055271 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005999 | | | 1.06 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3688 ave 3688 max 3688 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: 64646 ave 64646 max 64646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64646 Ave neighs/atom = 52.8154 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) = 4.597 | 4.597 | 4.597 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -4967.0814 0 -4967.0814 316579.53 81801.085 2 0 -4967.0814 0 -4967.0814 316579.53 81801.085 Loop time of 0.0696032 on 1 procs for 1 steps with 1224 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4967.08141457 -4967.08141457 -4967.08141457 Force two-norm initial, final = 23015.1 23015.1 Force max component initial, final = 16348.8 16348.8 Final line search alpha, max atom move = 1.42414e-17 2.32831e-13 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06541 | 0.06541 | 0.06541 | 0.0 | 93.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003375 | | | 4.85 Nlocal: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3688 ave 3688 max 3688 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: 64646 ave 64646 max 64646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64646 Ave neighs/atom = 52.8154 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 13 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 4.735 | 4.735 | 4.735 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4967.0814 0 -4967.0814 316579.53 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3688 ave 3688 max 3688 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: 64646 ave 64646 max 64646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64646 Ave neighs/atom = 52.8154 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) = 4.735 | 4.735 | 4.735 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 -4967.0814 -4967.0814 56.524222 130.5499 11.085312 316579.53 316579.53 317278.17 312248.45 320211.98 3.3208529 3562.5262 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1224 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: 1224 ave 1224 max 1224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3688 ave 3688 max 3688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32323 ave 32323 max 32323 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64646 ave 64646 max 64646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64646 Ave neighs/atom = 52.8154 Neighbor list builds = 0 Dangerous builds = 0 1224 -502.308728584383 eV 3.32085292020456 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00