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 = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -48.6497 0) to (48.6456 48.6497 4.0398) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70328 5.70328 4.0398 Created 582 atoms create_atoms CPU = 0.000241041 secs 582 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70328 5.70328 4.0398 Created 582 atoms create_atoms CPU = 0.000120878 secs 582 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 9 17 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 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1144 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 9 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 6.28 | 6.28 | 6.28 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3243.4481 0 -3243.4481 1864.6724 337 0 -3293.6747 0 -3293.6747 -8873.2105 Loop time of 5.55045 on 1 procs for 337 steps with 1144 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 = -3243.4480665 -3293.67474906 -3293.67474906 Force two-norm initial, final = 28.3749 7.71059e-07 Force max component initial, final = 5.31495 8.13068e-08 Final line search alpha, max atom move = 1 8.13068e-08 Iterations, force evaluations = 337 643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4742 | 5.4742 | 5.4742 | 0.0 | 98.63 Neigh | 0.02269 | 0.02269 | 0.02269 | 0.0 | 0.41 Comm | 0.039021 | 0.039021 | 0.039021 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01449 | | | 0.26 Nlocal: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13619 ave 13619 max 13619 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: 452848 ave 452848 max 452848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 452848 Ave neighs/atom = 395.846 Neighbor list builds = 3 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 : 337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.281 | 6.281 | 6.281 Mbytes Step Temp E_pair E_mol TotEng Press Volume 337 0 -3293.6747 0 -3293.6747 -8873.2105 19121.113 1337 0 -3293.9713 0 -3293.9713 -3893.803 18992.162 Loop time of 17.9944 on 1 procs for 1000 steps with 1144 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 = -3293.67474906 -3293.97129849 -3293.97129854 Force two-norm initial, final = 85.2326 0.0246518 Force max component initial, final = 76.7874 0.0234073 Final line search alpha, max atom move = 0.17869 0.00418264 Iterations, force evaluations = 1000 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.542 | 17.542 | 17.542 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11995 | 0.11995 | 0.11995 | 0.0 | 0.67 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3327 | | | 1.85 Nlocal: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13626 ave 13626 max 13626 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: 451608 ave 451608 max 451608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 451608 Ave neighs/atom = 394.762 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 9 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 6.418 | 6.418 | 6.418 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3293.9713 0 -3293.9713 -3893.803 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1144 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: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13598 ave 13598 max 13598 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: 461664 ave 461664 max 461664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461664 Ave neighs/atom = 403.552 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) = 6.418 | 6.418 | 6.418 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 -3293.9713 -3293.9713 48.737213 97.29931 4.0050131 -3893.803 -3893.803 1.9783512 -11682.89 -0.49724746 2.5687501 181.21096 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1144 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: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13598 ave 13598 max 13598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230832 ave 230832 max 230832 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 461664 ave 461664 max 461664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461664 Ave neighs/atom = 403.552 Neighbor list builds = 0 Dangerous builds = 0 1144 -3293.97129853809 eV 2.56875012899431 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:23