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 = 3.8789845 3.8789845 3.8789845 Created orthogonal box = (0 -46.547814 0) to (16.457138 46.547814 5.4857125) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4857125 6.4649742 5.4857125 Created 288 atoms using lattice units in orthogonal box = (0 -46.547814 0) to (16.457138 46.547814 5.4857125) create_atoms CPU = 0.000 seconds 288 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4857125 6.4649742 5.4857125 Created 292 atoms using lattice units in orthogonal box = (0 -46.547814 0) to (16.457138 46.547814 5.4857125) create_atoms CPU = 0.000 seconds 292 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 = 7.3574262 ghost atom cutoff = 7.3574262 binsize = 3.6787131, bins = 5 26 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 7.357426221431133 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 576 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_066802556726_001#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 = 7.3574262 ghost atom cutoff = 7.3574262 binsize = 3.6787131, bins = 5 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.357426221431133 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) = 4.524 | 4.524 | 4.524 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2036.7972 0 -2036.7972 95538.741 47 0 -2239.0364 0 -2239.0364 14266.749 Loop time of 0.234192 on 1 procs for 47 steps with 576 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2036.79715961314 -2239.03422725847 -2239.03638003734 Force two-norm initial, final = 384.49981 0.13506011 Force max component initial, final = 86.100661 0.014755889 Final line search alpha, max atom move = 1 0.014755889 Iterations, force evaluations = 47 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22995 | 0.22995 | 0.22995 | 0.0 | 98.19 Neigh | 0.0021548 | 0.0021548 | 0.0021548 | 0.0 | 0.92 Comm | 0.0013138 | 0.0013138 | 0.0013138 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007714 | | | 0.33 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4206 ave 4206 max 4206 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: 75312 ave 75312 max 75312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75312 Ave neighs/atom = 130.75 Neighbor list builds = 1 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 = 7.3574262 ghost atom cutoff = 7.3574262 binsize = 3.6787131, bins = 5 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.357426221431133 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.524 | 4.524 | 4.524 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -2239.0364 0 -2239.0364 14266.749 8404.592 55 0 -2239.4698 0 -2239.4698 -139.04956 8470.9495 Loop time of 0.0276029 on 1 procs for 8 steps with 576 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 = -2239.03638003734 -2239.46953868879 -2239.4697716383 Force two-norm initial, final = 138.40951 1.7546254 Force max component initial, final = 111.74494 1.2265922 Final line search alpha, max atom move = 0.00036422208 0.00044675197 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026912 | 0.026912 | 0.026912 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014455 | 0.00014455 | 0.00014455 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005459 | | | 1.98 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4200 ave 4200 max 4200 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: 75776 ave 75776 max 75776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75776 Ave neighs/atom = 131.55556 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 = 7.3574262 ghost atom cutoff = 7.3574262 binsize = 3.6787131, bins = 5 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.357426221431133 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) = 4.709 | 4.709 | 4.709 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2239.4698 0 -2239.4698 -139.04956 Loop time of 5.82e-07 on 1 procs for 0 steps with 576 atoms 171.8% 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 | | 5.82e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4179 ave 4179 max 4179 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: 75712 ave 75712 max 75712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75712 Ave neighs/atom = 131.44444 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 = 7.3574262 ghost atom cutoff = 7.3574262 binsize = 3.6787131, bins = 5 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.357426221431133 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) = 4.709 | 4.709 | 4.709 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 -2239.4698 -2239.4698 16.487178 93.76247 5.4796994 -139.04956 -139.04956 -225.50832 40.100269 -231.74062 2.5987966 490.10788 Loop time of 5.71e-07 on 1 procs for 0 steps with 576 atoms 175.1% 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 | | 5.71e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4179 ave 4179 max 4179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37856 ave 37856 max 37856 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75712 ave 75712 max 75712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75712 Ave neighs/atom = 131.44444 Neighbor list builds = 0 Dangerous builds = 0 576 -2239.4697716383 eV 2.59879657307204 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00