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 -27.453 0) to (15.8485 27.453 4.45305) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.17067 3.8527 4.45305 Created 458 atoms create_atoms CPU = 0.000352859 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.17067 3.8527 4.45305 Created 458 atoms create_atoms CPU = 0.000204802 secs 458 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 = 4 12 1 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 28 atoms, new total = 888 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 = 4 12 1 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) = 7.105 | 7.105 | 7.105 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 2661.1073 0 2661.1073 18594042 1 0 2661.1073 0 2661.1073 18594042 Loop time of 0.865332 on 1 procs for 1 steps with 888 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 2661.10726776 2661.10726776 2661.10726776 Force two-norm initial, final = 210.056 210.056 Force max component initial, final = 30.8771 30.8771 Final line search alpha, max atom move = 1.88514e-13 5.82077e-12 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8614 | 0.8614 | 0.8614 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030434 | 0.0030434 | 0.0030434 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008922 | | | 0.10 Nlocal: 888 ave 888 max 888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12716 ave 12716 max 12716 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: 662944 ave 662944 max 662944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662944 Ave neighs/atom = 746.559 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) = 7.105 | 7.105 | 7.105 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 2661.1073 0 2661.1073 18594042 3874.9636 2 0 2661.1073 0 2661.1073 18594042 3874.9636 Loop time of 0.871546 on 1 procs for 1 steps with 888 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 2661.10726776 2661.10726776 2661.10726776 Force two-norm initial, final = 63812.5 63812.5 Force max component initial, final = 45168.6 45168.6 Final line search alpha, max atom move = 2.57735e-18 1.16415e-13 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86183 | 0.86183 | 0.86183 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026104 | 0.0026104 | 0.0026104 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00711 | | | 0.82 Nlocal: 888 ave 888 max 888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12716 ave 12716 max 12716 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: 662944 ave 662944 max 662944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662944 Ave neighs/atom = 746.559 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 = 4 12 1 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) = 7.243 | 7.243 | 7.243 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 2661.1073 0 2661.1073 18594042 Loop time of 9.53674e-07 on 1 procs for 0 steps with 888 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: 888 ave 888 max 888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12716 ave 12716 max 12716 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: 662944 ave 662944 max 662944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662944 Ave neighs/atom = 746.559 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) = 7.243 | 7.243 | 7.243 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 2661.1073 2661.1073 15.848537 54.906083 4.4530544 18594042 18594042 18637240 18469085 18675802 1.5743925 490.83294 Loop time of 2.14577e-06 on 1 procs for 0 steps with 888 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 | | 2.146e-06 | | |100.00 Nlocal: 888 ave 888 max 888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12716 ave 12716 max 12716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 331472 ave 331472 max 331472 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662944 ave 662944 max 662944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662944 Ave neighs/atom = 746.559 Neighbor list builds = 0 Dangerous builds = 0 888 2661.1072677643 eV 1.5743924697345 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02