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 = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -44.5498 0) to (44.5458 44.5498 4.03299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.38156 4.38156 4.03299 Created 489 atoms create_atoms CPU = 0.000185013 secs 489 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.38156 4.38156 4.03299 Created 489 atoms create_atoms CPU = 7.10487e-05 secs 489 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 7 13 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 17 atoms, new total = 961 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 7 13 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 10.93 | 10.93 | 10.93 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2757.0325 0 -2757.0325 1063.5453 188 0 -2793.0341 0 -2793.0341 -8766.9684 Loop time of 4.57169 on 1 procs for 188 steps with 961 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2757.03254773 -2793.03409702 -2793.03409702 Force two-norm initial, final = 25.0557 2.2553e-05 Force max component initial, final = 7.4525 3.26119e-06 Final line search alpha, max atom move = 1 3.26119e-06 Iterations, force evaluations = 188 361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5287 | 4.5287 | 4.5287 | 0.0 | 99.06 Neigh | 0.0094759 | 0.0094759 | 0.0094759 | 0.0 | 0.21 Comm | 0.025804 | 0.025804 | 0.025804 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007731 | | | 0.17 Nlocal: 961 ave 961 max 961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15295 ave 15295 max 15295 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: 632434 ave 632434 max 632434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632434 Ave neighs/atom = 658.1 Neighbor list builds = 1 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 : 188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.93 | 10.93 | 10.93 Mbytes Step Temp E_pair E_mol TotEng Press Volume 188 0 -2793.0341 0 -2793.0341 -8766.9684 16007.006 1188 0 -2793.6166 0 -2793.6166 -1922.9905 15855.363 Loop time of 25.5746 on 1 procs for 1000 steps with 961 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2793.03409702 -2793.61663345 -2793.61663345 Force two-norm initial, final = 106.328 0.00490322 Force max component initial, final = 92.3963 0.00407239 Final line search alpha, max atom move = 0.29744 0.00121129 Iterations, force evaluations = 1000 1985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.096 | 25.096 | 25.096 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13492 | 0.13492 | 0.13492 | 0.0 | 0.53 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3439 | | | 1.34 Nlocal: 961 ave 961 max 961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15279 ave 15279 max 15279 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: 628860 ave 628860 max 628860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628860 Ave neighs/atom = 654.381 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 7 13 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 10.44 | 10.44 | 10.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2793.6166 0 -2793.6166 -1922.9905 Loop time of 1.19209e-06 on 1 procs for 0 steps with 961 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: 961 ave 961 max 961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15367 ave 15367 max 15367 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: 627872 ave 627872 max 627872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 627872 Ave neighs/atom = 653.353 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 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 -2793.6166 -2793.6166 43.789997 89.099694 4.0637319 -1922.9905 -1922.9905 0.24230276 -5769.6284 0.41464978 2.5578005 347.14233 Loop time of 2.14577e-06 on 1 procs for 0 steps with 961 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: 961 ave 961 max 961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15367 ave 15367 max 15367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 313936 ave 313936 max 313936 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 627872 ave 627872 max 627872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 627872 Ave neighs/atom = 653.353 Neighbor list builds = 0 Dangerous builds = 0 961 -2793.61663344865 eV 2.55780049210422 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:30