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_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.60413 3.60413 3.60413 Created orthogonal box = (0 -62.4289 0) to (25.485 62.4289 8.82828) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.11641 5.4102 5.88552 Created 1201 atoms create_atoms CPU = 0.000632048 secs 1201 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.11641 5.4102 5.88552 Created 1201 atoms create_atoms CPU = 0.000454903 secs 1201 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 8 39 3 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 34 atoms, new total = 2368 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 8 39 3 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) = 15.84 | 15.84 | 15.84 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9817.652 0 -9817.652 -6144.754 248 0 -9997.0715 0 -9997.0715 -24866.589 Loop time of 14.0618 on 1 procs for 248 steps with 2368 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 = -9817.6520302 -9997.06256665 -9997.07152009 Force two-norm initial, final = 12.7012 0.305407 Force max component initial, final = 5.25669 0.04285 Final line search alpha, max atom move = 1 0.04285 Iterations, force evaluations = 248 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.953 | 13.953 | 13.953 | 0.0 | 99.22 Neigh | 0.061636 | 0.061636 | 0.061636 | 0.0 | 0.44 Comm | 0.02314 | 0.02314 | 0.02314 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02426 | | | 0.17 Nlocal: 2368 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7503 ave 7503 max 7503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110908 ave 110908 max 110908 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221816 ave 221816 max 221816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221816 Ave neighs/atom = 93.6723 Neighbor list builds = 8 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 : 248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.1 | 16.1 | 16.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 248 0 -9997.0715 0 -9997.0715 -24866.589 28091.646 270 0 -10007.683 0 -10007.683 1329.2376 27625.884 Loop time of 0.689238 on 1 procs for 22 steps with 2368 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9997.07152009 -10007.682885 -10007.6829352 Force two-norm initial, final = 1016.65 1.08616 Force max component initial, final = 1009.65 0.705838 Final line search alpha, max atom move = 0.000549455 0.000387826 Iterations, force evaluations = 22 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68325 | 0.68325 | 0.68325 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004877 | | | 0.71 Nlocal: 2368 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7877 ave 7877 max 7877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112069 ave 112069 max 112069 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224138 ave 224138 max 224138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224138 Ave neighs/atom = 94.6529 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 8 39 3 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) = 15.02 | 15.02 | 15.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10007.683 0 -10007.683 1329.2376 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2368 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: 2368 ave 2368 max 2368 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: 114083 ave 114083 max 114083 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228166 ave 228166 max 228166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228166 Ave neighs/atom = 96.3539 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) = 15.02 | 15.02 | 15.02 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 -10007.683 -10007.683 24.954931 124.85789 8.8663288 1329.2376 1329.2376 -40.083916 4049.8776 -22.080844 2.3853155 9398.3326 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2368 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: 2368 ave 2368 max 2368 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: 114083 ave 114083 max 114083 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228166 ave 228166 max 228166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228166 Ave neighs/atom = 96.3539 Neighbor list builds = 0 Dangerous builds = 0 2368 -10007.6829351545 eV 2.38531551298351 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14