LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8169555 2.8169555 2.8169555 Created orthogonal box = (0.0000000 -55.772874 0.0000000) to (34.153771 55.772874 6.9001037) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9497558 3.9837767 4.6000691 Created 1176 atoms using lattice units in orthogonal box = (0.0000000 -55.772874 0.0000000) to (34.153771 55.772874 6.9001037) create_atoms CPU = 0.002 seconds 1176 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9497558 3.9837767 4.6000691 Created 1182 atoms using lattice units in orthogonal box = (0.0000000 -55.772874 0.0000000) to (34.153771 55.772874 6.9001037) create_atoms CPU = 0.001 seconds 1182 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 28 2 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 2346 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_922363340570_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.513 | 6.513 | 6.513 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8550.6109 0 -8550.6109 74411.463 173 0 -9385.8732 0 -9385.8732 96527.231 Loop time of 8.32171 on 1 procs for 173 steps with 2346 atoms 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8550.61091779414 -9385.86474401235 -9385.87319134243 Force two-norm initial, final = 1087.5332 0.35400868 Force max component initial, final = 211.63194 0.019858626 Final line search alpha, max atom move = 1.0000000 0.019858626 Iterations, force evaluations = 173 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1055 | 8.1055 | 8.1055 | 0.0 | 97.40 Neigh | 0.10383 | 0.10383 | 0.10383 | 0.0 | 1.25 Comm | 0.07181 | 0.07181 | 0.07181 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04053 | | | 0.49 Nlocal: 2346.00 ave 2346 max 2346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10768.0 ave 10768 max 10768 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: 422232.0 ave 422232 max 422232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422232 Ave neighs/atom = 179.97954 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.513 | 6.513 | 6.513 Mbytes Step Temp E_pair E_mol TotEng Press Volume 173 0 -9385.8732 0 -9385.8732 96527.231 26287.379 199 0 -9415.6732 0 -9415.6732 -29.562006 27184.095 Loop time of 0.618435 on 1 procs for 26 steps with 2346 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9385.87319134236 -9415.67087650256 -9415.6732075071 Force two-norm initial, final = 2763.3283 8.1931905 Force max component initial, final = 1849.9204 4.8772681 Final line search alpha, max atom move = 0.00018031157 0.00087942787 Iterations, force evaluations = 26 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59994 | 0.59994 | 0.59994 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026262 | 0.0026262 | 0.0026262 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01587 | | | 2.57 Nlocal: 2346.00 ave 2346 max 2346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10692.0 ave 10692 max 10692 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: 424488.0 ave 424488 max 424488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424488 Ave neighs/atom = 180.94118 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.649 | 6.649 | 6.649 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9415.6732 0 -9415.6732 -29.562006 Loop time of 2.561e-06 on 1 procs for 0 steps with 2346 atoms 156.2% 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 | | 2.561e-06 | | |100.00 Nlocal: 2346.00 ave 2346 max 2346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10457.0 ave 10457 max 10457 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: 412716.0 ave 412716 max 412716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412716 Ave neighs/atom = 175.92327 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.649 | 6.649 | 6.649 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 -9415.6732 -9415.6732 34.242986 112.20712 7.0749412 -29.562006 -29.562006 52.569467 153.48468 -294.74017 2.325796 8525.0107 Loop time of 2.791e-06 on 1 procs for 0 steps with 2346 atoms 215.0% 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 | | 2.791e-06 | | |100.00 Nlocal: 2346.00 ave 2346 max 2346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10457.0 ave 10457 max 10457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206358.0 ave 206358 max 206358 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 412716.0 ave 412716 max 412716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412716 Ave neighs/atom = 175.92327 Neighbor list builds = 0 Dangerous builds = 0 2346 -9415.67320750711 eV 2.32579596375677 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09