LAMMPS (30 Jul 2021) 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 = 3.6147299 3.6147299 3.6147299 Created orthogonal box = (0.0000000 -49.694320 0.0000000) to (13.525081 49.694320 8.8542437) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7964632 5.5215911 5.9028292 Created 503 atoms using lattice units in orthogonal box = (0.0000000 -49.694320 0.0000000) to (13.525081 49.694320 8.8542437) create_atoms CPU = 0.001 seconds 503 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7964632 5.5215911 5.9028292 Created 507 atoms using lattice units in orthogonal box = (0.0000000 -49.694320 0.0000000) to (13.525081 49.694320 8.8542437) create_atoms CPU = 0.001 seconds 507 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 5 37 4 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 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 999 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_887933271505_002#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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 5 37 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 4.528 | 4.528 | 4.528 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3479.1502 0 -3479.1502 9637.867 16 0 -3522.7011 0 -3522.7011 -1892.3725 Loop time of 0.325174 on 1 procs for 16 steps with 999 atoms 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3479.15018678339 -3522.69843924422 -3522.70114070334 Force two-norm initial, final = 90.705870 0.12993325 Force max component initial, final = 22.708331 0.021779215 Final line search alpha, max atom move = 1.0000000 0.021779215 Iterations, force evaluations = 16 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32294 | 0.32294 | 0.32294 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00087755 | 0.00087755 | 0.00087755 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001359 | | | 0.42 Nlocal: 999.000 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3524.00 ave 3524 max 3524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 53578.0 ave 53578 max 53578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53578 Ave neighs/atom = 53.631632 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 5 37 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 16 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.528 | 4.528 | 4.528 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16 0 -3522.7011 0 -3522.7011 -1892.3725 11902.223 19 0 -3522.7181 0 -3522.7181 -2.5562156 11885.728 Loop time of 0.0845504 on 1 procs for 3 steps with 999 atoms 27.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3522.70114070334 -3522.71812113653 -3522.71813151972 Force two-norm initial, final = 26.663340 0.15397409 Force max component initial, final = 21.019740 0.045495103 Final line search alpha, max atom move = 0.0033173570 0.00015092350 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083166 | 0.083166 | 0.083166 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020605 | 0.00020605 | 0.00020605 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001178 | | | 1.39 Nlocal: 999.000 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3524.00 ave 3524 max 3524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 53850.0 ave 53850 max 53850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53850 Ave neighs/atom = 53.903904 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 5 37 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 4.666 | 4.666 | 4.666 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 3525.3078 0 3525.3078 -2.5562156 Loop time of 2.066e-06 on 1 procs for 0 steps with 999 atoms 96.8% 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 | | 2.066e-06 | | |100.00 Nlocal: 999.000 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3524.00 ave 3524 max 3524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 53850.0 ave 53850 max 53850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53850 Ave neighs/atom = 53.903904 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 5 37 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 4.666 | 4.666 | 4.666 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 3525.3078 -3522.7181 13.507775 99.444592 8.8483202 -2.5562156 -2.5562156 -6.1248174 -4.5755449 3.0317155 2.263791 295.08559 Loop time of 2.146e-06 on 1 procs for 0 steps with 999 atoms 186.4% 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 | | 2.146e-06 | | |100.00 Nlocal: 999.000 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3524.00 ave 3524 max 3524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26925.0 ave 26925 max 26925 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 53850.0 ave 53850 max 53850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53850 Ave neighs/atom = 53.903904 Neighbor list builds = 0 Dangerous builds = 0 999 3525.30781768763 eV 2.2637910447791 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00