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 = 4.0860001 4.0860001 4.0860001 Created orthogonal box = (0 -54.206917 0) to (19.165039 54.206917 5.7784767) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9691052 6.1598769 5.7784767 Created 347 atoms using lattice units in orthogonal box = (0 -54.206917 0) to (19.165039 54.206917 5.7784767) create_atoms CPU = 0.000 seconds 347 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9691052 6.1598769 5.7784767 Created 355 atoms using lattice units in orthogonal box = (0 -54.206917 0) to (19.165039 54.206917 5.7784767) create_atoms CPU = 0.000 seconds 355 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 = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 6 31 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 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 702 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_212700056563_005#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 = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 6 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 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) = 4.534 | 4.534 | 4.534 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2039.5969 0 -2039.5969 11183.855 79 0 -2077.7405 0 -2077.7405 3166.8465 Loop time of 0.17855 on 1 procs for 79 steps with 702 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2039.59692740642 -2077.73876508085 -2077.74052208656 Force two-norm initial, final = 40.82956 0.099919377 Force max component initial, final = 14.708373 0.027737213 Final line search alpha, max atom move = 1 0.027737213 Iterations, force evaluations = 79 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16775 | 0.16775 | 0.16775 | 0.0 | 93.95 Neigh | 0.00741 | 0.00741 | 0.00741 | 0.0 | 4.15 Comm | 0.0019003 | 0.0019003 | 0.0019003 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001493 | | | 0.84 Nlocal: 702 ave 702 max 702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 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: 54634 ave 54634 max 54634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54634 Ave neighs/atom = 77.826211 Neighbor list builds = 4 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 = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 6 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.534 | 4.534 | 4.534 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -2077.7405 0 -2077.7405 3166.8465 12006.261 86 0 -2077.8887 0 -2077.8887 11.309853 12038.608 Loop time of 0.0124546 on 1 procs for 7 steps with 702 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2077.74052208657 -2077.88833790134 -2077.88873918268 Force two-norm initial, final = 54.299872 0.29448543 Force max component initial, final = 52.185573 0.11240597 Final line search alpha, max atom move = 0.00062295595 7.0023968e-05 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011853 | 0.011853 | 0.011853 | 0.0 | 95.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011793 | 0.00011793 | 0.00011793 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004834 | | | 3.88 Nlocal: 702 ave 702 max 702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3767 ave 3767 max 3767 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: 54542 ave 54542 max 54542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54542 Ave neighs/atom = 77.695157 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 = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 6 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 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) = 4.72 | 4.72 | 4.72 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2077.8887 0 -2077.8887 11.309853 Loop time of 5.92e-07 on 1 procs for 0 steps with 702 atoms 168.9% 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 | | 5.92e-07 | | |100.00 Nlocal: 702 ave 702 max 702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 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: 54528 ave 54528 max 54528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54528 Ave neighs/atom = 77.675214 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 = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 6 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.0043076614 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) = 4.72 | 4.72 | 4.72 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 -2077.8887 -2077.8887 19.148071 109.09932 5.7627422 11.309853 11.309853 14.946475 8.4101986 10.572886 2.794788 369.82493 Loop time of 5.31e-07 on 1 procs for 0 steps with 702 atoms 376.6% 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: 702 ave 702 max 702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27264 ave 27264 max 27264 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54528 ave 54528 max 54528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54528 Ave neighs/atom = 77.675214 Neighbor list builds = 0 Dangerous builds = 0 702 -2077.88873918269 eV 2.79478801899465 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00