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 = 3.60843 3.60843 3.60843 Created orthogonal box = (0 -59.0761 0) to (41.7706 59.0761 5.10309) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.23442 5.73092 5.10309 Created 1080 atoms create_atoms CPU = 0.000828028 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.23442 5.73092 5.10309 Created 1080 atoms create_atoms CPU = 0.000660896 secs 1080 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 = 14 40 2 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 16 atoms, new total = 2144 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 = 14 40 2 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) = 14.76 | 14.76 | 14.76 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9030.8086 0 -9030.8086 12185.587 265 0 -9129.0377 0 -9129.0377 2251.3039 Loop time of 15.013 on 1 procs for 265 steps with 2144 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 = -9030.80862638 -9129.0286171 -9129.03769447 Force two-norm initial, final = 59.2006 0.253452 Force max component initial, final = 7.55068 0.0223468 Final line search alpha, max atom move = 1 0.0223468 Iterations, force evaluations = 265 521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.93 | 14.93 | 14.93 | 0.0 | 99.45 Neigh | 0.028047 | 0.028047 | 0.028047 | 0.0 | 0.19 Comm | 0.030546 | 0.030546 | 0.030546 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02433 | | | 0.16 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7799 ave 7799 max 7799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80176 ave 80176 max 80176 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 160352 ave 160352 max 160352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160352 Ave neighs/atom = 74.791 Neighbor list builds = 5 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 : 265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.76 | 14.76 | 14.76 Mbytes Step Temp E_pair E_mol TotEng Press Volume 265 0 -9129.0377 0 -9129.0377 2251.3039 25185.224 274 0 -9130.3081 0 -9130.3081 -6776.8696 25316.094 Loop time of 0.296501 on 1 procs for 9 steps with 2144 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9129.03769447 -9130.30302405 -9130.30813282 Force two-norm initial, final = 310.535 1.4819 Force max component initial, final = 310.045 1.09954 Final line search alpha, max atom move = 8.28153e-05 9.1059e-05 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29411 | 0.29411 | 0.29411 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001883 | | | 0.63 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7775 ave 7775 max 7775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80200 ave 80200 max 80200 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 160400 ave 160400 max 160400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160400 Ave neighs/atom = 74.8134 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 = 15 40 2 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) = 13.63 | 13.63 | 13.63 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9130.3081 0 -9130.3081 -6776.8696 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2144 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7763 ave 7763 max 7763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79592 ave 79592 max 79592 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 159184 ave 159184 max 159184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159184 Ave neighs/atom = 74.2463 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) = 13.63 | 13.63 | 13.63 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 -9130.3081 -9130.3081 42.122162 118.15228 5.0867918 -6776.8696 -6776.8696 70.172327 -20458.803 58.022151 2.389951 5718.0146 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2144 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 | | 1.907e-06 | | |100.00 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7763 ave 7763 max 7763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79592 ave 79592 max 79592 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 159184 ave 159184 max 159184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159184 Ave neighs/atom = 74.2463 Neighbor list builds = 0 Dangerous builds = 0 2144 -9130.30813282258 eV 2.38995103358481 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15