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_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.5225141 3.5225141 3.5225141 Created orthogonal box = (0.0000000 -36.944440 0.0000000) to (45.247513 36.944440 8.6283622) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7587744 5.3737367 5.7522415 Created 1318 atoms using lattice units in orthogonal box = (0.0000000 -36.944440 0.0000000) to (45.247513 36.944440 8.6283622) create_atoms CPU = 0.002 seconds 1318 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7587744 5.3737367 5.7522415 Created 1324 atoms using lattice units in orthogonal box = (0.0000000 -36.944440 0.0000000) to (45.247513 36.944440 8.6283622) create_atoms CPU = 0.002 seconds 1324 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 = 8.1965966 ghost atom cutoff = 8.1965966 binsize = 4.0982983, bins = 12 19 3 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 26 atoms, new total = 2616 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_906654900816_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 = 8.1965966 ghost atom cutoff = 8.1965966 binsize = 4.0982983, bins = 12 19 3 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) = 8.659 | 8.659 | 8.659 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10331.258 0 -10331.258 43553.869 358 0 -11266.534 0 -11266.534 -18098.954 Loop time of 23.4234 on 1 procs for 358 steps with 2616 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 = -10331.2578151133 -11266.5230684333 -11266.5335060956 Force two-norm initial, final = 527.16764 0.35163560 Force max component initial, final = 74.035106 0.065119771 Final line search alpha, max atom move = 0.73678918 0.047979543 Iterations, force evaluations = 358 659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.134 | 23.134 | 23.134 | 0.0 | 98.76 Neigh | 0.14033 | 0.14033 | 0.14033 | 0.0 | 0.60 Comm | 0.066085 | 0.066085 | 0.066085 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08289 | | | 0.35 Nlocal: 2616.00 ave 2616 max 2616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10032.0 ave 10032 max 10032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 267248.0 ave 267248 max 267248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267248 Ave neighs/atom = 102.15902 Neighbor list builds = 10 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 : 358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.660 | 8.660 | 8.660 Mbytes Step Temp E_pair E_mol TotEng Press Volume 358 0 -11266.534 0 -11266.534 -18098.954 28847.1 365 0 -11268.524 0 -11268.524 271.77721 28578.332 Loop time of 0.319349 on 1 procs for 7 steps with 2616 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 = -11266.5335060956 -11268.5222057566 -11268.5244142642 Force two-norm initial, final = 589.24607 10.532590 Force max component initial, final = 395.93194 8.2600469 Final line search alpha, max atom move = 7.1451617e-05 0.00059019371 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3141 | 0.3141 | 0.3141 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00070902 | 0.00070902 | 0.00070902 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004543 | | | 1.42 Nlocal: 2616.00 ave 2616 max 2616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10060.0 ave 10060 max 10060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 267149.0 ave 267149 max 267149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267149 Ave neighs/atom = 102.12118 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 = 8.1965966 ghost atom cutoff = 8.1965966 binsize = 4.0982983, bins = 11 18 3 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) = 8.290 | 8.290 | 8.290 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11268.524 0 -11268.524 271.77721 Loop time of 2.099e-06 on 1 procs for 0 steps with 2616 atoms 142.9% 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 | | 2.099e-06 | | |100.00 Nlocal: 2616.00 ave 2616 max 2616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10063.0 ave 10063 max 10063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269268.0 ave 269268 max 269268 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 = 269268 Ave neighs/atom = 102.93119 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) = 8.290 | 8.290 | 8.290 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 -11268.524 -11268.524 44.969828 73.549233 8.6404726 271.77721 271.77721 -9.3974221 360.99911 463.72993 2.2634827 9568.4528 Loop time of 2.739e-06 on 1 procs for 0 steps with 2616 atoms 292.1% 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 | | 2.739e-06 | | |100.00 Nlocal: 2616.00 ave 2616 max 2616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10063.0 ave 10063 max 10063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 269268.0 ave 269268 max 269268 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 538536.0 ave 538536 max 538536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538536 Ave neighs/atom = 205.86239 Neighbor list builds = 0 Dangerous builds = 0 2616 -11268.5244142642 eV 2.26348268518168 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:24