LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0.0000000 -42.424700 0.0000000) to (51.954480 42.424700 9.9073307) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6123884 6.1702772 6.6048871 Created 1324 atoms create_atoms CPU = 0.001 seconds 1324 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6123884 6.1702772 6.6048871 Created 1324 atoms create_atoms CPU = 0.001 seconds 1324 atoms in group lower Displacing atoms ... 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 16 26 3 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 6.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 56 atoms, new total = 2592 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 16 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 5.550 | 5.550 | 5.550 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8650.5977 0 -8650.5977 -2557.6835 33 0 -8672.6025 0 -8672.6025 -8997.5595 Loop time of 2.30033 on 1 procs for 33 steps with 2592 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 = -8650.5977333835 -8672.59447248101 -8672.60247624541 Force two-norm initial, final = 13.409629 0.22839583 Force max component initial, final = 1.6254203 0.016794806 Final line search alpha, max atom move = 1.0000000 0.016794806 Iterations, force evaluations = 33 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2872 | 2.2872 | 2.2872 | 0.0 | 99.43 Neigh | 0.0074095 | 0.0074095 | 0.0074095 | 0.0 | 0.32 Comm | 0.0024886 | 0.0024886 | 0.0024886 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003277 | | | 0.14 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6514.00 ave 6514 max 6514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199194.0 ave 199194 max 199194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199194 Ave neighs/atom = 76.849537 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.550 | 5.550 | 5.550 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -8672.6025 0 -8672.6025 -8997.5595 43674.55 39 0 -8673.6959 0 -8673.6959 -1600.5802 43253.263 Loop time of 0.289443 on 1 procs for 6 steps with 2592 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 = -8672.6024762454 -8673.68960896914 -8673.69585140403 Force two-norm initial, final = 318.10536 7.8672140 Force max component initial, final = 239.40884 7.6294437 Final line search alpha, max atom move = 4.6465911e-05 0.00035450905 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28775 | 0.28775 | 0.28775 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000301 | 0.000301 | 0.000301 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001391 | | | 0.48 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6521.00 ave 6521 max 6521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199218.0 ave 199218 max 199218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199218 Ave neighs/atom = 76.858796 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 16 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 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) = 5.688 | 5.688 | 5.688 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8673.6959 0 -8673.6959 -1600.5802 Loop time of 2.00002e-06 on 1 procs for 0 steps with 2592 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6537.00 ave 6537 max 6537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199282.0 ave 199282 max 199282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199282 Ave neighs/atom = 76.883488 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) = 5.688 | 5.688 | 5.688 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 -8673.6959 -8673.6959 51.740285 84.8494 9.8523829 -1600.5802 -1600.5802 281.44282 -5013.3938 -69.789547 2.5716107 1615.1928 Loop time of 2.60002e-06 on 1 procs for 0 steps with 2592 atoms 230.8% 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 | | 2.6e-06 | | |100.00 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6537.00 ave 6537 max 6537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99641.0 ave 99641 max 99641 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199282.0 ave 199282 max 199282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199282 Ave neighs/atom = 76.883488 Neighbor list builds = 0 Dangerous builds = 0 2592 -8673.69585140403 eV 2.57161066149372 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02