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_MEAM_EtesamiAsadi_2018_Fe__SM_267016608755_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.851 2.851 2.851 Created orthogonal box = (0 -35.2678 0) to (11.755 35.2678 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.45735 3.45735 2.851 Created 103 atoms create_atoms CPU = 0.000209093 secs 103 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.45735 3.45735 2.851 Created 103 atoms create_atoms CPU = 3.88622e-05 secs 103 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 4 24 1 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 4 atoms, new total = 202 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 4 24 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 10.29 | 10.29 | 10.29 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -848.68641 0 -848.68641 13762.719 44 0 -862.42156 0 -862.42156 -7494.8867 Loop time of 0.170699 on 1 procs for 44 steps with 202 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 = -848.686412823 -862.42074435 -862.421562949 Force two-norm initial, final = 46.3611 0.0844241 Force max component initial, final = 19.9841 0.0124389 Final line search alpha, max atom move = 1 0.0124389 Iterations, force evaluations = 44 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16819 | 0.16819 | 0.16819 | 0.0 | 98.53 Neigh | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.29 Comm | 0.0012724 | 0.0012724 | 0.0012724 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007308 | | | 0.43 Nlocal: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2198 ave 2198 max 2198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6518 ave 6518 max 6518 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13036 ave 13036 max 13036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13036 Ave neighs/atom = 64.5347 Neighbor list builds = 1 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.29 | 10.29 | 10.29 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -862.42156 0 -862.42156 -7494.8867 2363.8883 53 0 -862.53341 0 -862.53341 2817.1435 2349.5674 Loop time of 0.02826 on 1 procs for 9 steps with 202 atoms 106.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -862.421562949 -862.533002704 -862.533407317 Force two-norm initial, final = 28.67 0.178046 Force max component initial, final = 27.9938 0.042412 Final line search alpha, max atom move = 0.00110251 4.67594e-05 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027607 | 0.027607 | 0.027607 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004966 | | | 1.76 Nlocal: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2408 ave 2408 max 2408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6474 ave 6474 max 6474 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12948 ave 12948 max 12948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12948 Ave neighs/atom = 64.099 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 4 24 1 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) 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) = 9.163 | 9.163 | 9.163 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -862.53341 0 -862.53341 2817.1435 Loop time of 9.53674e-07 on 1 procs for 0 steps with 202 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: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2408 ave 2408 max 2408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6495 ave 6495 max 6495 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12990 ave 12990 max 12990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12990 Ave neighs/atom = 64.3069 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) = 9.163 | 9.163 | 9.163 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 -862.53341 -862.53341 11.783035 70.535547 2.8269797 2817.1435 2817.1435 7.9584028 8414.7949 28.677177 2.3442231 188.08163 Loop time of 9.53674e-07 on 1 procs for 0 steps with 202 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: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2408 ave 2408 max 2408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6495 ave 6495 max 6495 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12990 ave 12990 max 12990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12990 Ave neighs/atom = 64.3069 Neighbor list builds = 0 Dangerous builds = 0 202 -862.533407316578 eV 2.34422306194808 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00