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 -56.802356 0.0000000) to (28.399417 56.802356 3.5225141) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8060551 4.8060551 3.5225141 Created 521 atoms using lattice units in orthogonal box = (0.0000000 -56.802356 0.0000000) to (28.399417 56.802356 3.5225141) create_atoms CPU = 0.003 seconds 521 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8060551 4.8060551 3.5225141 Created 521 atoms using lattice units in orthogonal box = (0.0000000 -56.802356 0.0000000) to (28.399417 56.802356 3.5225141) create_atoms CPU = 0.002 seconds 521 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 = 7 28 1 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 6 atoms, new total = 1036 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 = 7 28 1 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) = 7.731 | 7.731 | 7.731 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4392.6968 0 -4392.6968 10897.285 35 0 -4424.3172 0 -4424.3172 -2617.9666 Loop time of 1.54195 on 1 procs for 35 steps with 1036 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 = -4392.69683855138 -4424.31309691931 -4424.31720202655 Force two-norm initial, final = 38.064607 0.18011108 Force max component initial, final = 10.000169 0.040520710 Final line search alpha, max atom move = 1.0000000 0.040520710 Iterations, force evaluations = 35 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5079 | 1.5079 | 1.5079 | 0.0 | 97.79 Neigh | 0.012428 | 0.012428 | 0.012428 | 0.0 | 0.81 Comm | 0.012784 | 0.012784 | 0.012784 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008843 | | | 0.57 Nlocal: 1036.00 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240.00 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104016.0 ave 104016 max 104016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104016 Ave neighs/atom = 100.40154 Neighbor list builds = 1 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.731 | 7.731 | 7.731 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -4424.3172 0 -4424.3172 -2617.9666 11364.714 46 0 -4424.7478 0 -4424.7478 -3315.3374 11365.578 Loop time of 0.353585 on 1 procs for 11 steps with 1036 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4424.31720202654 -4424.74697813772 -4424.74775689594 Force two-norm initial, final = 55.858274 0.86395970 Force max component initial, final = 42.383077 0.23597785 Final line search alpha, max atom move = 0.00050033933 0.00011806900 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34287 | 0.34287 | 0.34287 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025654 | 0.0025654 | 0.0025654 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008153 | | | 2.31 Nlocal: 1036.00 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9240.00 ave 9240 max 9240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104392.0 ave 104392 max 104392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104392 Ave neighs/atom = 100.76448 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 = 7 28 1 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) = 7.363 | 7.363 | 7.363 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4424.7478 0 -4424.7478 -3315.3374 Loop time of 6.505e-06 on 1 procs for 0 steps with 1036 atoms 169.1% 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 | | 6.505e-06 | | |100.00 Nlocal: 1036.00 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246.00 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104476.0 ave 104476 max 104476 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 = 104476 Ave neighs/atom = 100.84556 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) = 7.363 | 7.363 | 7.363 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 -4424.7478 -4424.7478 28.120314 113.60471 3.5577465 -3315.3374 -3315.3374 32.938274 -9967.2641 -11.686304 2.232681 360.48365 Loop time of 6.625e-06 on 1 procs for 0 steps with 1036 atoms 317.0% 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 | | 6.625e-06 | | |100.00 Nlocal: 1036.00 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246.00 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104476.0 ave 104476 max 104476 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 208952.0 ave 208952 max 208952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208952 Ave neighs/atom = 201.69112 Neighbor list builds = 0 Dangerous builds = 0 1036 -4424.74775689594 eV 2.23268101599281 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02