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 -58.993 0) to (29.4947 58.993 3.65836) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.99141 4.99141 3.65836 Created 521 atoms create_atoms CPU = 0.000310898 secs 521 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.99141 4.99141 3.65836 Created 521 atoms create_atoms CPU = 0.000179052 secs 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 33 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 3 atoms, new total = 1039 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 = 9 33 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) = 5.398 | 5.398 | 5.398 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4105.3336 0 -4105.3336 13588.714 271 0 -4154.6071 0 -4154.6071 -3227.8804 Loop time of 2.21843 on 1 procs for 271 steps with 1039 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4105.33363051 -4154.60293589 -4154.60706913 Force two-norm initial, final = 40.1855 0.231238 Force max component initial, final = 10.6457 0.0992653 Final line search alpha, max atom move = 0.983929 0.09767 Iterations, force evaluations = 271 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1777 | 2.1777 | 2.1777 | 0.0 | 98.16 Neigh | 0.00577 | 0.00577 | 0.00577 | 0.0 | 0.26 Comm | 0.022387 | 0.022387 | 0.022387 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01258 | | | 0.57 Nlocal: 1039 ave 1039 max 1039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7746 ave 7746 max 7746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71799 ave 71799 max 71799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71799 Ave neighs/atom = 69.1039 Neighbor list builds = 4 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 : 271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.398 | 5.398 | 5.398 Mbytes Step Temp E_pair E_mol TotEng Press Volume 271 0 -4154.6071 0 -4154.6071 -3227.8804 12730.964 313 0 -4164.5841 0 -4164.5841 -11697.351 12849.074 Loop time of 0.183425 on 1 procs for 42 steps with 1039 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4154.60706913 -4164.58004425 -4164.58405659 Force two-norm initial, final = 390.927 18.7971 Force max component initial, final = 348.705 13.753 Final line search alpha, max atom move = 0.000303322 0.00417159 Iterations, force evaluations = 42 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17568 | 0.17568 | 0.17568 | 0.0 | 95.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017557 | 0.0017557 | 0.0017557 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005993 | | | 3.27 Nlocal: 1039 ave 1039 max 1039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7746 ave 7746 max 7746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71972 ave 71972 max 71972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71972 Ave neighs/atom = 69.2705 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 = 8 33 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) = 5.279 | 5.279 | 5.279 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4164.5841 0 -4164.5841 -11697.351 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1039 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: 1039 ave 1039 max 1039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7831 ave 7831 max 7831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72382 ave 72382 max 72382 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 = 72382 Ave neighs/atom = 69.6651 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) = 5.279 | 5.279 | 5.279 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 -4164.5841 -4164.5841 28.656772 117.98604 3.8002657 -11697.351 -11697.351 1666.1724 -38397.123 1638.8964 2.2477011 571.18698 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1039 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: 1039 ave 1039 max 1039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7831 ave 7831 max 7831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72382 ave 72382 max 72382 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 144764 ave 144764 max 144764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144764 Ave neighs/atom = 139.33 Neighbor list builds = 0 Dangerous builds = 0 1039 -4164.58405658603 eV 2.24770112218498 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02