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 -42.9477 0) to (42.9436 42.9477 4.0398) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70048 5.70048 4.0398 Created 454 atoms create_atoms CPU = 0.000204802 secs 454 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70048 5.70048 4.0398 Created 454 atoms create_atoms CPU = 9.48906e-05 secs 454 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 = 8 15 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 = 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 8 15 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) = 5.829 | 5.829 | 5.829 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2508.4888 0 -2508.4888 949.82068 354 0 -2554.21 0 -2554.21 -11304.603 Loop time of 4.75255 on 1 procs for 354 steps with 888 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2508.48882265 -2554.21000483 -2554.21000483 Force two-norm initial, final = 24.4961 1.08893e-06 Force max component initial, final = 5.16672 1.80483e-07 Final line search alpha, max atom move = 1 1.80483e-07 Iterations, force evaluations = 354 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6875 | 4.6875 | 4.6875 | 0.0 | 98.63 Neigh | 0.017855 | 0.017855 | 0.017855 | 0.0 | 0.38 Comm | 0.034974 | 0.034974 | 0.034974 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0122 | | | 0.26 Nlocal: 888 ave 888 max 888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11376 ave 11376 max 11376 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: 351072 ave 351072 max 351072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351072 Ave neighs/atom = 395.351 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 : 354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step Temp E_pair E_mol TotEng Press Volume 354 0 -2554.21 0 -2554.21 -11304.603 14901.445 1354 0 -2554.6204 0 -2554.6204 -4733.041 14767.461 Loop time of 14.1973 on 1 procs for 1000 steps with 888 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2554.21000483 -2554.62040055 -2554.62040055 Force two-norm initial, final = 86.8259 0.00527043 Force max component initial, final = 78.5909 0.00269394 Final line search alpha, max atom move = 0.142976 0.000385169 Iterations, force evaluations = 1000 1989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.82 | 13.82 | 13.82 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10072 | 0.10072 | 0.10072 | 0.0 | 0.71 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.277 | | | 1.95 Nlocal: 888 ave 888 max 888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11397 ave 11397 max 11397 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: 349032 ave 349032 max 349032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349032 Ave neighs/atom = 393.054 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 = 8 15 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) = 5.967 | 5.967 | 5.967 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2554.6204 0 -2554.6204 -4733.041 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: 11376 ave 11376 max 11376 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: 357624 ave 357624 max 357624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357624 Ave neighs/atom = 402.73 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) = 5.967 | 5.967 | 5.967 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 -2554.6204 -2554.6204 43.062629 85.895373 3.9924136 -4733.041 -4733.041 0.29308537 -14199.59 0.1738496 2.5714351 180.27596 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: 11376 ave 11376 max 11376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 178812 ave 178812 max 178812 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357624 ave 357624 max 357624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357624 Ave neighs/atom = 402.73 Neighbor list builds = 0 Dangerous builds = 0 888 -2554.62040055299 eV 2.57143512972293 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:19