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 = 3.5192937 3.5192937 3.5192937 Created orthogonal box = (0.0000000 -35.196456 0.0000000) to (17.596468 35.196456 3.5192937) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9270111 4.9270111 3.5192937 Created 202 atoms using lattice units in orthogonal box = (0.0000000 -35.196456 0.0000000) to (17.596468 35.196456 3.5192937) create_atoms CPU = 0.001 seconds 202 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9270111 4.9270111 3.5192937 Created 202 atoms using lattice units in orthogonal box = (0.0000000 -35.196456 0.0000000) to (17.596468 35.196456 3.5192937) create_atoms CPU = 0.000 seconds 202 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 5 19 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 398 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_715003088863_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 5 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.479 | 4.479 | 4.479 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1735.1608 0 -1735.1608 29334.299 61 0 -1763.1163 0 -1763.1163 -3079.4595 Loop time of 0.412856 on 1 procs for 61 steps with 398 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 = -1735.16076415478 -1763.11501518992 -1763.11629263992 Force two-norm initial, final = 31.544857 0.12622128 Force max component initial, final = 11.383338 0.012329379 Final line search alpha, max atom move = 1.0000000 0.012329379 Iterations, force evaluations = 61 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40279 | 0.40279 | 0.40279 | 0.0 | 97.56 Neigh | 0.0040841 | 0.0040841 | 0.0040841 | 0.0 | 0.99 Comm | 0.0037088 | 0.0037088 | 0.0037088 | 0.0 | 0.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002269 | | | 0.55 Nlocal: 398.000 ave 398 max 398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552.00 ave 4552 max 4552 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: 69056.0 ave 69056 max 69056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69056 Ave neighs/atom = 173.50754 Neighbor list builds = 1 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 5 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.479 | 4.479 | 4.479 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -1763.1163 0 -1763.1163 -3079.4595 4359.2316 63 0 -1763.1272 0 -1763.1272 427.1712 4350.5364 Loop time of 0.0150506 on 1 procs for 2 steps with 398 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 = -1763.11629263992 -1763.12592191641 -1763.12716026713 Force two-norm initial, final = 14.503439 0.81356224 Force max component initial, final = 11.815199 0.68501247 Final line search alpha, max atom move = 0.00039318228 0.00026933477 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014483 | 0.014483 | 0.014483 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012945 | 0.00012945 | 0.00012945 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004379 | | | 2.91 Nlocal: 398.000 ave 398 max 398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552.00 ave 4552 max 4552 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: 69196.0 ave 69196 max 69196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69196 Ave neighs/atom = 173.85930 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 5 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.617 | 4.617 | 4.617 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1763.1272 0 -1763.1272 427.1712 Loop time of 1.584e-06 on 1 procs for 0 steps with 398 atoms 126.3% 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 | | 1.584e-06 | | |100.00 Nlocal: 398.000 ave 398 max 398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552.00 ave 4552 max 4552 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: 69196.0 ave 69196 max 69196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69196 Ave neighs/atom = 173.85930 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 5 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.617 | 4.617 | 4.617 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 -1763.1272 -1763.1272 17.591492 70.392912 3.5132674 427.1712 427.1712 252.1989 875.85009 153.46462 2.2001264 145.88068 Loop time of 1.45e-06 on 1 procs for 0 steps with 398 atoms 137.9% 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 | | 1.45e-06 | | |100.00 Nlocal: 398.000 ave 398 max 398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552.00 ave 4552 max 4552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34598.0 ave 34598 max 34598 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69196.0 ave 69196 max 69196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69196 Ave neighs/atom = 173.85930 Neighbor list builds = 0 Dangerous builds = 0 398 -1763.12716026713 eV 2.20012635039688 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00