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 -52.4805 0) to (26.2385 52.4805 3.60413) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.45559 4.45559 3.60413 Created 426 atoms create_atoms CPU = 0.000244856 secs 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.45559 4.45559 3.60413 Created 426 atoms create_atoms CPU = 0.000120163 secs 426 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 = 9 33 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 = 836 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 = 9 33 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) = 11.82 | 11.82 | 11.82 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3461.9233 0 -3461.9233 -5581.3473 78 0 -3475.3106 0 -3475.3106 -16694.489 Loop time of 2.02589 on 1 procs for 78 steps with 836 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3461.92330199 -3475.30777323 -3475.31061059 Force two-norm initial, final = 8.8886 0.19718 Force max component initial, final = 1.96871 0.0389593 Final line search alpha, max atom move = 1 0.0389593 Iterations, force evaluations = 78 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0152 | 2.0152 | 2.0152 | 0.0 | 99.47 Neigh | 0.001925 | 0.001925 | 0.001925 | 0.0 | 0.10 Comm | 0.0054483 | 0.0054483 | 0.0054483 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003342 | | | 0.16 Nlocal: 836 ave 836 max 836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6189 ave 6189 max 6189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36312 ave 36312 max 36312 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72624 ave 72624 max 72624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72624 Ave neighs/atom = 86.8708 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 : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.84 | 11.84 | 11.84 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -3475.3106 0 -3475.3106 -16694.489 9925.8234 445 0 -3521.4125 0 -3521.4125 -1678.457 9799.0259 Loop time of 4.61931 on 1 procs for 367 steps with 836 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 = -3475.31061059 -3521.41051949 -3521.41245107 Force two-norm initial, final = 294.88 7.03323 Force max component initial, final = 247.277 4.64865 Final line search alpha, max atom move = 0.000285883 0.00132897 Iterations, force evaluations = 367 407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5614 | 4.5614 | 4.5614 | 0.0 | 98.75 Neigh | 0.003732 | 0.003732 | 0.003732 | 0.0 | 0.08 Comm | 0.011597 | 0.011597 | 0.011597 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04257 | | | 0.92 Nlocal: 836 ave 836 max 836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4928 ave 4928 max 4928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40156 ave 40156 max 40156 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80312 ave 80312 max 80312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80312 Ave neighs/atom = 96.067 Neighbor list builds = 2 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 33 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) = 10.83 | 10.83 | 10.83 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3521.4125 0 -3521.4125 -1678.457 Loop time of 9.53674e-07 on 1 procs for 0 steps with 836 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: 836 ave 836 max 836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4972 ave 4972 max 4972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41940 ave 41940 max 41940 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83880 ave 83880 max 83880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83880 Ave neighs/atom = 100.335 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) = 10.83 | 10.83 | 10.83 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 -3521.4125 -3521.4125 23.85394 104.96102 3.9137649 -1678.457 -1678.457 -690.9964 -3767.321 -577.05351 2.2620268 870.85895 Loop time of 1.19209e-06 on 1 procs for 0 steps with 836 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 | | 1.192e-06 | | |100.00 Nlocal: 836 ave 836 max 836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4972 ave 4972 max 4972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41940 ave 41940 max 41940 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83880 ave 83880 max 83880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83880 Ave neighs/atom = 100.335 Neighbor list builds = 0 Dangerous builds = 0 836 -3521.41245106881 eV 2.26202678457389 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06