LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -64.6233 0) to (37.3081 64.6233 6.33647) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.73971 5.7992 6.33647 Created 1251 atoms create_atoms CPU = 0.000528097 secs 1251 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.73971 5.7992 6.33647 Created 1251 atoms create_atoms CPU = 0.000442982 secs 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/newton 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 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) 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/newton 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 9.25554 on 1 procs for 471 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 = -9846.35065863 -10008.8183783 -10008.8264423 Force two-norm initial, final = 33.2901 0.276051 Force max component initial, final = 6.44649 0.0795611 Final line search alpha, max atom move = 0.588792 0.0468449 Iterations, force evaluations = 471 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0912 | 9.0912 | 9.0912 | 0.0 | 98.22 Neigh | 0.049898 | 0.049898 | 0.049898 | 0.0 | 0.54 Comm | 0.063387 | 0.063387 | 0.063387 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05106 | | | 0.55 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10199 ave 10199 max 10199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166886 ave 166886 max 166886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166886 Ave neighs/atom = 67.4015 Neighbor list builds = 12 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) 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 0.334608 on 1 procs for 30 steps with 2476 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10008.8264423 -10031.3410732 -10031.3444802 Force two-norm initial, final = 1567.35 5.17763 Force max component initial, final = 1366.81 1.48613 Final line search alpha, max atom move = 0.000122006 0.000181317 Iterations, force evaluations = 30 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32159 | 0.32159 | 0.32159 | 0.0 | 96.11 Neigh | 0.0034082 | 0.0034082 | 0.0034082 | 0.0 | 1.02 Comm | 0.0020194 | 0.0020194 | 0.0020194 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007591 | | | 2.27 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10398 ave 10398 max 10398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174001 ave 174001 max 174001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174001 Ave neighs/atom = 70.275 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/newton 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) = 6.38 | 6.38 | 6.38 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10031.344 0 -10031.344 -14490.679 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10387 ave 10387 max 10387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173770 ave 173770 max 173770 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173770 Ave neighs/atom = 70.1817 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) = 6.38 | 6.38 | 6.38 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 9.53674e-07 on 1 procs for 0 steps with 2476 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10387 ave 10387 max 10387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 173770 ave 173770 max 173770 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 347540 ave 347540 max 347540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 347540 Ave neighs/atom = 140.363 Neighbor list builds = 0 Dangerous builds = 0 2476 -10031.344480152 eV 2.19671561148883 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09