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_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.8553246 2.8553246 2.8553246 Created orthogonal box = (0.0000000 -46.746534 0.0000000) to (33.052772 46.746534 4.0380388) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9332495 4.5348345 4.0380388 Created 538 atoms using lattice units in orthogonal box = (0.0000000 -46.746534 0.0000000) to (33.052772 46.746534 4.0380388) create_atoms CPU = 0.005 seconds 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9332495 4.5348345 4.0380388 Created 538 atoms using lattice units in orthogonal box = (0.0000000 -46.746534 0.0000000) to (33.052772 46.746534 4.0380388) create_atoms CPU = 0.004 seconds 538 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 26 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (3) pair eam/fs, perpetual, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Deleted 8 atoms, new total = 1068 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_699257350704_001#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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 26 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.401 | 5.401 | 5.401 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4326.7008 0 -4326.7008 20156.908 20 0 -4388.3771 0 -4388.3771 -2881.3094 Loop time of 0.69332 on 1 procs for 20 steps with 1068 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 = -4326.70079982086 -4388.37382917493 -4388.37709642849 Force two-norm initial, final = 135.47830 0.22393597 Force max component initial, final = 32.836021 0.071647080 Final line search alpha, max atom move = 1.0000000 0.071647080 Iterations, force evaluations = 20 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68391 | 0.68391 | 0.68391 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048758 | 0.0048758 | 0.0048758 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004538 | | | 0.65 Nlocal: 1068.00 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7802.00 ave 7802 max 7802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72552.0 ave 72552 max 72552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72552 Ave neighs/atom = 67.932584 Neighbor list builds = 0 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.401 | 5.401 | 5.401 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -4388.3771 0 -4388.3771 -2881.3094 12478.368 22 0 -4388.395 0 -4388.395 -277.21639 12459.703 Loop time of 0.114758 on 1 procs for 2 steps with 1068 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 = -4388.37709642849 -4388.39492163374 -4388.39499805261 Force two-norm initial, final = 33.655923 0.22919300 Force max component initial, final = 24.834366 0.072533024 Final line search alpha, max atom move = 0.00088857910 6.4451329e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11152 | 0.11152 | 0.11152 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073636 | 0.00073636 | 0.00073636 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0025 | | | 2.18 Nlocal: 1068.00 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7802.00 ave 7802 max 7802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73134.0 ave 73134 max 73134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73134 Ave neighs/atom = 68.477528 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 10 26 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (3) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (4) 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) = 5.282 | 5.282 | 5.282 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4388.395 0 -4388.395 -277.21639 Loop time of 6.315e-06 on 1 procs for 0 steps with 1068 atoms 142.5% 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 | | 6.315e-06 | | |100.00 Nlocal: 1068.00 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7802.00 ave 7802 max 7802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73158.0 ave 73158 max 73158 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 = 73158 Ave neighs/atom = 68.500000 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) = 5.282 | 5.282 | 5.282 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 -4388.395 -4388.395 33.031356 93.493067 4.0346131 -277.21639 -277.21639 -3.4835099 -830.61971 2.4540613 2.226847 464.73389 Loop time of 6.896e-06 on 1 procs for 0 steps with 1068 atoms 290.0% 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 | | 6.896e-06 | | |100.00 Nlocal: 1068.00 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7802.00 ave 7802 max 7802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73158.0 ave 73158 max 73158 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 146316.0 ave 146316 max 146316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146316 Ave neighs/atom = 137.00000 Neighbor list builds = 0 Dangerous builds = 0 1068 -4388.39499805261 eV 2.2268469771049 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02