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 -56.798834 0.0000000) to (28.399417 56.798834 3.5225141) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8060551 4.8060551 3.5225141 Created 519 atoms using lattice units in orthogonal box = (0.0000000 -56.798834 0.0000000) to (28.399417 56.798834 3.5225141) create_atoms CPU = 0.001 seconds 519 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 -56.798834 0.0000000) to (28.399417 56.798834 3.5225141) create_atoms CPU = 0.001 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 0 atoms, new total = 1040 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) = 7.730 | 7.730 | 7.730 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4144.9623 0 -4144.9623 46790.738 88 0 -4441.5191 0 -4441.5191 1266.0015 Loop time of 2.13183 on 1 procs for 88 steps with 1040 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 = -4144.96228743861 -4441.51475666274 -4441.51908562344 Force two-norm initial, final = 308.70840 0.23594075 Force max component initial, final = 68.329913 0.088380415 Final line search alpha, max atom move = 1.0000000 0.088380415 Iterations, force evaluations = 88 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1017 | 2.1017 | 2.1017 | 0.0 | 98.59 Neigh | 0.0050377 | 0.0050377 | 0.0050377 | 0.0 | 0.24 Comm | 0.015376 | 0.015376 | 0.015376 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009693 | | | 0.45 Nlocal: 1040.00 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9291.00 ave 9291 max 9291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105070.0 ave 105070 max 105070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105070 Ave neighs/atom = 101.02885 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 : 88 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.730 | 7.730 | 7.730 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88 0 -4441.5191 0 -4441.5191 1266.0015 11364.009 103 0 -4442.2864 0 -4442.2864 47.903193 11362.307 Loop time of 0.225126 on 1 procs for 15 steps with 1040 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 = -4441.51908562344 -4442.28552244776 -4442.28635175153 Force two-norm initial, final = 73.534290 1.3755273 Force max component initial, final = 67.265806 0.50888872 Final line search alpha, max atom move = 0.00054352217 0.00027659231 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21811 | 0.21811 | 0.21811 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012723 | 0.0012723 | 0.0012723 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005739 | | | 2.55 Nlocal: 1040.00 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9294.00 ave 9294 max 9294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105023.0 ave 105023 max 105023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105023 Ave neighs/atom = 100.98365 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) = 7.362 | 7.362 | 7.362 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4442.2864 0 -4442.2864 47.903193 Loop time of 1.636e-06 on 1 procs for 0 steps with 1040 atoms 122.2% 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 | | 1.636e-06 | | |100.00 Nlocal: 1040.00 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9333.00 ave 9333 max 9333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105165.0 ave 105165 max 105165 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 = 105165 Ave neighs/atom = 101.12019 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) = 7.362 | 7.362 | 7.362 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 -4442.2864 -4442.2864 28.167753 112.89418 3.5730801 47.903193 47.903193 71.172048 71.215014 1.3225169 2.2117836 367.36596 Loop time of 1.905e-06 on 1 procs for 0 steps with 1040 atoms 157.5% 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 | | 1.905e-06 | | |100.00 Nlocal: 1040.00 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9333.00 ave 9333 max 9333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105165.0 ave 105165 max 105165 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210330.0 ave 210330 max 210330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210330 Ave neighs/atom = 202.24038 Neighbor list builds = 0 Dangerous builds = 0 1040 -4442.28635175153 eV 2.21178361344042 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02