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 = 4.9395865 4.9395865 4.9395865 Created orthogonal box = (0 -77.788686 0) to (47.635647 77.788686 12.099466) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.6831689 7.5279373 8.066311 Created 1483 atoms using lattice units in orthogonal box = (0 -77.788686 0) to (47.635647 77.788686 12.099466) create_atoms CPU = 0.001 seconds 1483 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.6831689 7.5279373 8.066311 Created 1489 atoms using lattice units in orthogonal box = (0 -77.788686 0) to (47.635647 77.788686 12.099466) create_atoms CPU = 0.001 seconds 1489 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 = 12.1546 ghost atom cutoff = 12.1546 binsize = 6.0773, bins = 8 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 12.1546 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 2965 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_958424213898_004#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 = 12.1546 ghost atom cutoff = 12.1546 binsize = 6.0773, bins = 8 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1546 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) = 7.862 | 7.862 | 7.862 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5609.4022 0 -5609.4022 9653.9488 91 0 -5947.524 0 -5947.524 -94.25909 Loop time of 2.13307 on 1 procs for 91 steps with 2965 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 = -5609.40218289074 -5947.51859255841 -5947.52396423376 Force two-norm initial, final = 283.77361 0.1846981 Force max component initial, final = 51.663416 0.024787383 Final line search alpha, max atom move = 1 0.024787383 Iterations, force evaluations = 91 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.025 | 2.025 | 2.025 | 0.0 | 94.94 Neigh | 0.092907 | 0.092907 | 0.092907 | 0.0 | 4.36 Comm | 0.0077529 | 0.0077529 | 0.0077529 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007372 | | | 0.35 Nlocal: 2965 ave 2965 max 2965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12578 ave 12578 max 12578 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: 727710 ave 727710 max 727710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727710 Ave neighs/atom = 245.43339 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 = 12.1546 ghost atom cutoff = 12.1546 binsize = 6.0773, bins = 8 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1546 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 91 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.862 | 7.862 | 7.862 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91 0 -5947.524 0 -5947.524 -94.25909 89669.494 94 0 -5947.619 0 -5947.619 17.119682 89645.653 Loop time of 0.0793489 on 1 procs for 3 steps with 2965 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5947.52396423381 -5947.61867307467 -5947.61899194834 Force two-norm initial, final = 75.851863 2.2429581 Force max component initial, final = 55.096483 2.1710912 Final line search alpha, max atom move = 0.00019962463 0.00043340328 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078041 | 0.078041 | 0.078041 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025072 | 0.00025072 | 0.00025072 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001057 | | | 1.33 Nlocal: 2965 ave 2965 max 2965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12554 ave 12554 max 12554 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: 727354 ave 727354 max 727354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727354 Ave neighs/atom = 245.31332 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 = 12.1546 ghost atom cutoff = 12.1546 binsize = 6.0773, bins = 8 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1546 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) = 8.132 | 8.132 | 8.132 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5947.619 0 -5947.619 17.119682 Loop time of 6.01e-07 on 1 procs for 0 steps with 2965 atoms 332.8% 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 | | 6.01e-07 | | |100.00 Nlocal: 2965 ave 2965 max 2965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12593 ave 12593 max 12593 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: 727602 ave 727602 max 727602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727602 Ave neighs/atom = 245.39696 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 = 12.1546 ghost atom cutoff = 12.1546 binsize = 6.0773, bins = 8 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1546 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) = 8.132 | 8.132 | 8.132 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 -5947.619 -5947.619 47.725779 155.32808 12.092782 17.119682 17.119682 7.8393266 4.7387 38.781019 3.1474377 1806.5652 Loop time of 8.02e-07 on 1 procs for 0 steps with 2965 atoms 498.8% 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 | | 8.02e-07 | | |100.00 Nlocal: 2965 ave 2965 max 2965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12593 ave 12593 max 12593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 363801 ave 363801 max 363801 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 727602 ave 727602 max 727602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 727602 Ave neighs/atom = 245.39696 Neighbor list builds = 0 Dangerous builds = 0 2965 -5947.61899194834 eV 3.14743773175963 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02