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 # Using KIM Simulator Model : Sim_LAMMPS_ADP_XuWangQian_2022_NiRh__SM_306597220004_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.5239998 3.5239998 3.5239998 Created orthogonal box = (0.0000000 -40.487675 0.0000000) to (28.629109 40.487675 4.9836883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3377439 5.5210466 4.9836883 Created 528 atoms using lattice units in orthogonal box = (0.0000000 -40.487675 0.0000000) to (28.629109 40.487675 4.9836883) create_atoms CPU = 0.001 seconds 528 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3377439 5.5210466 4.9836883 Created 532 atoms using lattice units in orthogonal box = (0.0000000 -40.487675 0.0000000) to (28.629109 40.487675 4.9836883) create_atoms CPU = 0.001 seconds 532 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 = 7 19 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 12 atoms, new total = 1048 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:189) 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 = 7 19 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) = 7.760 | 7.760 | 7.760 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4143.9842 0 -4143.9842 110785.26 52 0 -4632.8444 0 -4632.8444 -2033.3017 Loop time of 1.86712 on 1 procs for 52 steps with 1048 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4143.98424854481 -4632.84062614838 -4632.84443516304 Force two-norm initial, final = 895.34259 0.19235674 Force max component initial, final = 218.33841 0.015205761 Final line search alpha, max atom move = 1.0000000 0.015205761 Iterations, force evaluations = 52 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8383 | 1.8383 | 1.8383 | 0.0 | 98.46 Neigh | 0.013657 | 0.013657 | 0.013657 | 0.0 | 0.73 Comm | 0.0090171 | 0.0090171 | 0.0090171 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006114 | | | 0.33 Nlocal: 1048.00 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8588.00 ave 8588 max 8588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130260.0 ave 130260 max 130260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130260 Ave neighs/atom = 124.29389 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.760 | 7.760 | 7.760 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -4632.8444 0 -4632.8444 -2033.3017 11553.446 55 0 -4632.8791 0 -4632.8791 164.55798 11539.689 Loop time of 0.104713 on 1 procs for 3 steps with 1048 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4632.84443516301 -4632.87754118328 -4632.87906457214 Force two-norm initial, final = 34.693627 3.1573613 Force max component initial, final = 30.874510 3.0883226 Final line search alpha, max atom move = 0.00010152577 0.00031354433 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10278 | 0.10278 | 0.10278 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034807 | 0.00034807 | 0.00034807 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001583 | | | 1.51 Nlocal: 1048.00 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8717.00 ave 8717 max 8717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130160.0 ave 130160 max 130160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130160 Ave neighs/atom = 124.19847 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 = 8.8454711 ghost atom cutoff = 8.8454711 binsize = 4.4227355, bins = 7 19 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) = 7.391 | 7.391 | 7.391 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4632.8791 0 -4632.8791 164.55798 Loop time of 2.549e-06 on 1 procs for 0 steps with 1048 atoms 196.2% 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 | | 2.549e-06 | | |100.00 Nlocal: 1048.00 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8717.00 ave 8717 max 8717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130196.0 ave 130196 max 130196 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130196 Ave neighs/atom = 124.23282 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.391 | 7.391 | 7.391 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 -4632.8791 -4632.8791 28.566665 81.060112 4.9834184 164.55798 164.55798 82.744655 -17.831828 428.76112 2.2673947 462.5291 Loop time of 3.823e-06 on 1 procs for 0 steps with 1048 atoms 235.4% 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 | | 3.823e-06 | | |100.00 Nlocal: 1048.00 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8717.00 ave 8717 max 8717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130196.0 ave 130196 max 130196 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 260392.0 ave 260392 max 260392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260392 Ave neighs/atom = 248.46565 Neighbor list builds = 0 Dangerous builds = 0 1048 -4632.87906457214 eV 2.2673947274408 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02