LAMMPS (23 Jun 2022) 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 = 4.0896425 4.0896425 4.0896425 Created orthogonal box = (0 -73.613566 0) to (52.052652 73.613566 5.7836279) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.0688786 6.8160709 5.7836279 Created 1294 atoms using lattice units in orthogonal box = (0 -73.613566 0) to (52.052652 73.613566 5.7836279) create_atoms CPU = 0.001 seconds 1294 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.0688786 6.8160709 5.7836279 Created 1298 atoms using lattice units in orthogonal box = (0 -73.613566 0) to (52.052652 73.613566 5.7836279) create_atoms CPU = 0.001 seconds 1298 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4662927 ghost atom cutoff = 8.4662927 binsize = 4.2331463, bins = 13 35 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 8.466292682285578 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 2584 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_505250810900_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:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4662927 ghost atom cutoff = 8.4662927 binsize = 4.2331463, bins = 13 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.466292682285578 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) = 6.134 | 6.134 | 6.134 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6499.275 0 -6499.275 41509.2 61 0 -7347.853 0 -7347.853 716.53609 Loop time of 0.872256 on 1 procs for 61 steps with 2584 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6499.2750117528 -7347.84568190481 -7347.85297681158 Force two-norm initial, final = 1114.1497 0.22906322 Force max component initial, final = 229.56761 0.036515413 Final line search alpha, max atom move = 1 0.036515413 Iterations, force evaluations = 61 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84102 | 0.84102 | 0.84102 | 0.0 | 96.42 Neigh | 0.022546 | 0.022546 | 0.022546 | 0.0 | 2.58 Comm | 0.0046066 | 0.0046066 | 0.0046066 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004081 | | | 0.47 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11708 ave 11708 max 11708 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: 362676 ave 362676 max 362676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362676 Ave neighs/atom = 140.35449 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4662927 ghost atom cutoff = 8.4662927 binsize = 4.2331463, bins = 13 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.466292682285578 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) = 6.139 | 6.139 | 6.139 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -7347.853 0 -7347.853 716.53609 44323.195 64 0 -7347.91 0 -7347.91 4.054216 44353.733 Loop time of 0.0526131 on 1 procs for 3 steps with 2584 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7347.85297681164 -7347.90754080322 -7347.90997260762 Force two-norm initial, final = 59.815642 1.9020912 Force max component initial, final = 56.463568 1.6286057 Final line search alpha, max atom move = 5.2734298e-05 8.5883378e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051264 | 0.051264 | 0.051264 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024307 | 0.00024307 | 0.00024307 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001106 | | | 2.10 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11732 ave 11732 max 11732 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: 362960 ave 362960 max 362960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362960 Ave neighs/atom = 140.4644 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4662927 ghost atom cutoff = 8.4662927 binsize = 4.2331463, bins = 13 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.466292682285578 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) = 6.408 | 6.408 | 6.408 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7347.91 0 -7347.91 4.054216 Loop time of 1.052e-06 on 1 procs for 0 steps with 2584 atoms 95.1% 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 | | 1.052e-06 | | |100.00 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11732 ave 11732 max 11732 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: 362920 ave 362920 max 362920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362920 Ave neighs/atom = 140.44892 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4662927 ghost atom cutoff = 8.4662927 binsize = 4.2331463, bins = 13 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.466292682285578 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) = 6.408 | 6.408 | 6.408 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 -7347.91 -7347.91 52.143642 147.2453 5.7768007 4.054216 4.054216 -30.40753 58.83689 -16.266712 2.6953692 1662.6143 Loop time of 5.31e-07 on 1 procs for 0 steps with 2584 atoms 188.3% 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 | | 5.31e-07 | | |100.00 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11732 ave 11732 max 11732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181460 ave 181460 max 181460 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362920 ave 362920 max 362920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362920 Ave neighs/atom = 140.44892 Neighbor list builds = 0 Dangerous builds = 0 2584 -7347.90997260762 eV 2.69536917942315 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01