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 = 3.6583648 3.6583648 3.6583648 Created orthogonal box = (0.0000000 -64.623264 0.0000000) to (37.308147 64.623264 6.3364737) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7397149 5.7991954 6.3364737 Created 1251 atoms using lattice units in orthogonal box = (0.0000000 -64.623264 0.0000000) to (37.308147 64.623264 6.3364737) create_atoms CPU = 0.003 seconds 1251 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7397149 5.7991954 6.3364737 Created 1251 atoms using lattice units in orthogonal box = (0.0000000 -64.623264 0.0000000) to (37.308147 64.623264 6.3364737) create_atoms CPU = 0.003 seconds 1251 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 = 11 36 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 26 atoms, new total = 2476 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 = 11 36 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) = 6.499 | 6.499 | 6.499 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9846.3507 0 -9846.3507 68.305957 471 0 -10008.826 0 -10008.826 -62109.629 Loop time of 45.6448 on 1 procs for 471 steps with 2476 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 = -9846.35065863337 -10008.8183782755 -10008.826442318 Force two-norm initial, final = 33.290070 0.27605113 Force max component initial, final = 6.4464923 0.079561104 Final line search alpha, max atom move = 0.58879177 0.046844923 Iterations, force evaluations = 471 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.08 | 45.08 | 45.08 | 0.0 | 98.76 Neigh | 0.21232 | 0.21232 | 0.21232 | 0.0 | 0.47 Comm | 0.16969 | 0.16969 | 0.16969 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1824 | | | 0.40 Nlocal: 2476.00 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10199.0 ave 10199 max 10199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166886.0 ave 166886 max 166886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166886 Ave neighs/atom = 67.401454 Neighbor list builds = 12 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 : 471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.499 | 6.499 | 6.499 Mbytes Step Temp E_pair E_mol TotEng Press Volume 471 0 -10008.826 0 -10008.826 -62109.629 30554.149 501 0 -10031.344 0 -10031.344 -14490.679 29507.63 Loop time of 1.7133 on 1 procs for 30 steps with 2476 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 = -10008.826442318 -10031.341073189 -10031.344480152 Force two-norm initial, final = 1567.3497 5.1776257 Force max component initial, final = 1366.8070 1.4861342 Final line search alpha, max atom move = 0.00012200554 0.00018131660 Iterations, force evaluations = 30 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6608 | 1.6608 | 1.6608 | 0.0 | 96.94 Neigh | 0.018139 | 0.018139 | 0.018139 | 0.0 | 1.06 Comm | 0.0055851 | 0.0055851 | 0.0055851 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02874 | | | 1.68 Nlocal: 2476.00 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10398.0 ave 10398 max 10398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174001.0 ave 174001 max 174001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174001 Ave neighs/atom = 70.275040 Neighbor list builds = 1 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 36 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) = 6.380 | 6.380 | 6.380 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10031.344 0 -10031.344 -14490.679 Loop time of 3.492e-06 on 1 procs for 0 steps with 2476 atoms 171.8% 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 | | 3.492e-06 | | |100.00 Nlocal: 2476.00 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10387.0 ave 10387 max 10387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173770.0 ave 173770 max 173770 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 = 173770 Ave neighs/atom = 70.181745 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) = 6.380 | 6.380 | 6.380 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 -10031.344 -10031.344 36.215633 129.24653 6.3040459 -14490.679 -14490.679 78.329696 -43478.064 -72.303074 2.1967156 5402.8666 Loop time of 3.907e-06 on 1 procs for 0 steps with 2476 atoms 204.8% 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 | | 3.907e-06 | | |100.00 Nlocal: 2476.00 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10387.0 ave 10387 max 10387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173770.0 ave 173770 max 173770 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 347540.0 ave 347540 max 347540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347540 Ave neighs/atom = 140.36349 Neighbor list builds = 0 Dangerous builds = 0 2476 -10031.344480152 eV 2.19671561148883 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:48