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 # Using KIM Simulator Model : Sim_LAMMPS_ADP_XuWangQian_2022_NiRh__SM_306597220004_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.8000005 3.8000005 3.8000005 Created orthogonal box = (0 -49.836539 0) to (35.239755 49.836539 5.3740122) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.5562334 6.374441 5.3740122 Created 688 atoms using lattice units in orthogonal box = (0 -49.836539 0) to (35.239755 49.836539 5.3740122) create_atoms CPU = 0.001 seconds 688 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.5562334 6.374441 5.3740122 Created 696 atoms using lattice units in orthogonal box = (0 -49.836539 0) to (35.239755 49.836539 5.3740122) create_atoms CPU = 0.001 seconds 696 atoms in group lower Displacing atoms ... 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 = 8.8454711 ghost atom cutoff = 8.8454711 binsize = 4.4227355, bins = 8 23 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 adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Deleted 16 atoms, new total = 1368 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/SM_306597220004_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) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.8454711 ghost atom cutoff = 8.8454711 binsize = 4.4227355, bins = 8 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.856 | 7.856 | 7.856 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7741.0118 0 -7741.0118 30717.36 95 0 -7838.2015 0 -7838.2015 -4252.431 Loop time of 1.27892 on 1 procs for 95 steps with 1368 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 = -7741.01179722279 -7838.19488327977 -7838.2014539301 Force two-norm initial, final = 184.99208 0.30273151 Force max component initial, final = 29.709132 0.03778547 Final line search alpha, max atom move = 1 0.03778547 Iterations, force evaluations = 95 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2662 | 1.2662 | 1.2662 | 0.0 | 99.01 Neigh | 0.0032349 | 0.0032349 | 0.0032349 | 0.0 | 0.25 Comm | 0.0057226 | 0.0057226 | 0.0057226 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003758 | | | 0.29 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8899 ave 8899 max 8899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137184 ave 137184 max 137184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137184 Ave neighs/atom = 100.2807 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Setting up cg style minimization ... Unit style : metal Current step : 95 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.856 | 7.856 | 7.856 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95 0 -7838.2015 0 -7838.2015 -4252.431 18875.975 97 0 -7838.2518 0 -7838.2518 -6.2285107 18844.915 Loop time of 0.0354161 on 1 procs for 2 steps with 1368 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7838.2014539301 -7838.24883810542 -7838.25178248169 Force two-norm initial, final = 90.702582 0.50542275 Force max component initial, final = 69.617015 0.37746544 Final line search alpha, max atom move = 8.3543393e-05 3.1534743e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034752 | 0.034752 | 0.034752 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015002 | 0.00015002 | 0.00015002 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005142 | | | 1.45 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8923 ave 8923 max 8923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136936 ave 136936 max 136936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136936 Ave neighs/atom = 100.09942 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.8454711 ghost atom cutoff = 8.8454711 binsize = 4.4227355, bins = 8 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.487 | 7.487 | 7.487 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7838.2518 0 -7838.2518 -6.2285107 Loop time of 5.91e-07 on 1 procs for 0 steps with 1368 atoms 169.2% 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 | | 5.91e-07 | | |100.00 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8923 ave 8923 max 8923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137008 ave 137008 max 137008 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137008 Ave neighs/atom = 100.15205 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.487 | 7.487 | 7.487 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 -7838.2518 -7838.2518 35.221821 99.568606 5.3735333 -6.2285107 -6.2285107 -32.075416 8.52691 4.8629739 2.5435886 1024.9895 Loop time of 6.42e-07 on 1 procs for 0 steps with 1368 atoms 311.5% 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 | | 6.42e-07 | | |100.00 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8923 ave 8923 max 8923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137008 ave 137008 max 137008 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274016 ave 274016 max 274016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274016 Ave neighs/atom = 200.30409 Neighbor list builds = 0 Dangerous builds = 0 1368 -7838.25178248169 eV 2.5435885640613 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01