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 = 2.57097 2.57097 2.57097 Created orthogonal box = (0 -38.0495 0) to (31.0652 38.0495 6.29757) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.82995 3.64833 4.19838 Created 1756 atoms create_atoms CPU = 0.000766039 secs 1756 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.82995 3.64833 4.19838 Created 1756 atoms create_atoms CPU = 0.000585794 secs 1756 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 7 17 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 72 atoms, new total = 3440 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 7 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 19.32 | 19.32 | 19.32 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 10199.649 0 10199.649 18915207 1 0 10199.649 0 10199.649 18915207 Loop time of 3.0087 on 1 procs for 1 steps with 3440 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 10199.6491969 10199.6491969 10199.6491969 Force two-norm initial, final = 335.508 335.508 Force max component initial, final = 29.4965 29.4965 Final line search alpha, max atom move = 9.86687e-14 2.91038e-12 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0007 | 3.0007 | 3.0007 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057704 | 0.0057704 | 0.0057704 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00221 | | | 0.07 Nlocal: 3440 ave 3440 max 3440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22983 ave 22983 max 22983 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: 2.58997e+06 ave 2.58997e+06 max 2.58997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2589974 Ave neighs/atom = 752.899 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) = 19.32 | 19.32 | 19.32 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 10199.649 0 10199.649 18915207 14887.63 2 0 10199.649 0 10199.649 18915207 14887.63 Loop time of 3.00684 on 1 procs for 1 steps with 3440 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 10199.6491969 10199.6491969 10199.6491969 Force two-norm initial, final = 249031 249031 Force max component initial, final = 176351 176351 Final line search alpha, max atom move = 1.65033e-19 2.91038e-14 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9873 | 2.9873 | 2.9873 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049362 | 0.0049362 | 0.0049362 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01456 | | | 0.48 Nlocal: 3440 ave 3440 max 3440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22983 ave 22983 max 22983 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: 2.58997e+06 ave 2.58997e+06 max 2.58997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2589974 Ave neighs/atom = 752.899 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 7 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 18.84 | 18.84 | 18.84 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 10199.649 0 10199.649 18915207 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3440 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: 3440 ave 3440 max 3440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22983 ave 22983 max 22983 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: 2.58997e+06 ave 2.58997e+06 max 2.58997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2589974 Ave neighs/atom = 752.899 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) = 18.84 | 18.84 | 18.84 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 10199.649 10199.649 31.065175 76.098968 6.2975699 18915207 18915207 18922621 18844431 18978568 1.444418 1311.9757 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3440 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: 3440 ave 3440 max 3440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22983 ave 22983 max 22983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.29499e+06 ave 1.29499e+06 max 1.29499e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.58997e+06 ave 2.58997e+06 max 2.58997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2589974 Ave neighs/atom = 752.899 Neighbor list builds = 0 Dangerous builds = 0 3440 10199.6491969455 eV 1.44441797633295 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07