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 = 3.6284422 3.6284422 3.6284422 Created orthogonal box = (0.0000000 -51.824520 0.0000000) to (36.645470 51.824520 5.1313921) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7483090 4.5727518 5.1313921 Created 811 atoms using lattice units in orthogonal box = (0.0000000 -51.824520 0.0000000) to (36.645470 51.824520 5.1313921) create_atoms CPU = 0.002 seconds 811 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7483090 4.5727518 5.1313921 Created 819 atoms using lattice units in orthogonal box = (0.0000000 -51.824520 0.0000000) to (36.645470 51.824520 5.1313921) create_atoms CPU = 0.001 seconds 819 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 10 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 7.549891651270771 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1630 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_681088298208_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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 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) = 5.538 | 5.538 | 5.538 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6275.8968 0 -6275.8968 82973.368 900 0 -6927.8173 0 -6927.8173 -18717.172 Loop time of 22.0643 on 1 procs for 900 steps with 1630 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6275.89679560211 -6927.81089460537 -6927.81734072556 Force two-norm initial, final = 863.72167 0.28489586 Force max component initial, final = 132.37411 0.044214224 Final line search alpha, max atom move = 1.0000000 0.044214224 Iterations, force evaluations = 900 1675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.33 | 21.33 | 21.33 | 0.0 | 96.67 Neigh | 0.42452 | 0.42452 | 0.42452 | 0.0 | 1.92 Comm | 0.16237 | 0.16237 | 0.16237 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1479 | | | 0.67 Nlocal: 1630.00 ave 1630 max 1630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8766.00 ave 8766 max 8766 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: 253344.0 ave 253344 max 253344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253344 Ave neighs/atom = 155.42577 Neighbor list builds = 26 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.537 | 5.537 | 5.537 Mbytes Step Temp E_pair E_mol TotEng Press Volume 900 0 -6927.8173 0 -6927.8173 -18717.172 19490.401 936 0 -6947.7927 0 -6947.7927 -323.12578 19203.621 Loop time of 0.523534 on 1 procs for 36 steps with 1630 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 = -6927.81734072553 -6947.79228044291 -6947.79272188887 Force two-norm initial, final = 991.71161 6.9896684 Force max component initial, final = 970.10767 4.1314401 Final line search alpha, max atom move = 0.0033303285 0.013759053 Iterations, force evaluations = 36 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48768 | 0.48768 | 0.48768 | 0.0 | 93.15 Neigh | 0.01667 | 0.01667 | 0.01667 | 0.0 | 3.18 Comm | 0.0031157 | 0.0031157 | 0.0031157 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01607 | | | 3.07 Nlocal: 1630.00 ave 1630 max 1630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8978.00 ave 8978 max 8978 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: 261732.0 ave 261732 max 261732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261732 Ave neighs/atom = 160.57178 Neighbor list builds = 1 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 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) = 5.677 | 5.677 | 5.677 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6947.7927 0 -6947.7927 -323.12578 Loop time of 2.348e-06 on 1 procs for 0 steps with 1630 atoms 170.4% 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 | | 2.348e-06 | | |100.00 Nlocal: 1630.00 ave 1630 max 1630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8994.00 ave 8994 max 8994 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: 261696.0 ave 261696 max 261696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261696 Ave neighs/atom = 160.54969 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 = 7.5498917 ghost atom cutoff = 7.5498917 binsize = 3.7749458, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.549891651270771 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) = 5.677 | 5.677 | 5.677 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 -6947.7927 -6947.7927 36.992484 104.82667 4.9521962 -323.12578 -323.12578 -302.21417 -334.51026 -332.65292 2.3436457 4940.9837 Loop time of 2.502e-06 on 1 procs for 0 steps with 1630 atoms 319.7% 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 | | 2.502e-06 | | |100.00 Nlocal: 1630.00 ave 1630 max 1630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8994.00 ave 8994 max 8994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130848.0 ave 130848 max 130848 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 261696.0 ave 261696 max 261696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261696 Ave neighs/atom = 160.54969 Neighbor list builds = 0 Dangerous builds = 0 1630 -6947.79272188887 eV 2.3436456582395 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:22