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 -50.54103 0) to (23.82527 50.54103 5.7784767) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.0074323 6.9370041 5.7784767 Created 408 atoms using lattice units in orthogonal box = (0 -50.54103 0) to (23.82527 50.54103 5.7784767) create_atoms CPU = 0.001 seconds 408 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.0074323 6.9370041 5.7784767 Created 412 atoms using lattice units in orthogonal box = (0 -50.54103 0) to (23.82527 50.54103 5.7784767) create_atoms CPU = 0.000 seconds 412 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 = 7 29 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 4 atoms, new total = 816 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_055919219575_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 = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 7 29 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) = 4.554 | 4.554 | 4.554 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2260.1932 0 -2260.1932 19009.331 46 0 -2410.9921 0 -2410.9921 7692.2643 Loop time of 0.117815 on 1 procs for 46 steps with 816 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 = -2260.19322689152 -2410.98989076479 -2410.99206457153 Force two-norm initial, final = 114.57218 0.13630068 Force max component initial, final = 24.443437 0.023628993 Final line search alpha, max atom move = 1 0.023628993 Iterations, force evaluations = 46 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11118 | 0.11118 | 0.11118 | 0.0 | 94.37 Neigh | 0.0044834 | 0.0044834 | 0.0044834 | 0.0 | 3.81 Comm | 0.0011554 | 0.0011554 | 0.0011554 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009979 | | | 0.85 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3954 ave 3954 max 3954 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: 63824 ave 63824 max 63824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63824 Ave neighs/atom = 78.215686 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 = 7.0043077 ghost atom cutoff = 7.0043077 binsize = 3.5021538, bins = 7 29 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.554 | 4.554 | 4.554 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -2410.9921 0 -2410.9921 7692.2643 13916.348 53 0 -2411.303 0 -2411.303 -12.78727 14006.915 Loop time of 0.0145936 on 1 procs for 7 steps with 816 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 = -2410.99206457152 -2411.30260274985 -2411.30303011978 Force two-norm initial, final = 123.69246 0.73697965 Force max component initial, final = 101.49628 0.41598475 Final line search alpha, max atom move = 0.00023272978 9.6812039e-05 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013837 | 0.013837 | 0.013837 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014519 | 0.00014519 | 0.00014519 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006115 | | | 4.19 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3954 ave 3954 max 3954 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: 63680 ave 63680 max 63680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63680 Ave neighs/atom = 78.039216 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 = 7 30 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) = 4.743 | 4.743 | 4.743 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2411.303 0 -2411.303 -12.78727 Loop time of 7.02e-07 on 1 procs for 0 steps with 816 atoms 284.9% 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 | | 7.02e-07 | | |100.00 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3947 ave 3947 max 3947 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: 63584 ave 63584 max 63584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63584 Ave neighs/atom = 77.921569 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 = 7 30 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) = 4.743 | 4.743 | 4.743 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 -2411.303 -2411.303 23.859507 101.67168 5.7740566 -12.78727 -12.78727 47.65066 -40.574306 -45.438165 2.7710502 640.53435 Loop time of 5.61e-07 on 1 procs for 0 steps with 816 atoms 356.5% 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 | | 5.61e-07 | | |100.00 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3947 ave 3947 max 3947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31792 ave 31792 max 31792 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63584 ave 63584 max 63584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63584 Ave neighs/atom = 77.921569 Neighbor list builds = 0 Dangerous builds = 0 816 -2411.30303011978 eV 2.77105024274626 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00