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_KimJungLee_2009_FeTiC__SM_531038274471_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.86365 2.86365 2.86365 Created orthogonal box = (0 -35.4242 0) to (16.6978 35.4242 4.04981) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.91111 4.86175 4.04981 Created 206 atoms create_atoms CPU = 0.00020504 secs 206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.91111 4.86175 4.04981 Created 206 atoms create_atoms CPU = 9.60827e-05 secs 206 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 5 21 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 4 atoms, new total = 408 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 5 21 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) = 11.02 | 11.02 | 11.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1690.3083 0 -1690.3083 40478.314 23 0 -1741.5358 0 -1741.5358 7636.9867 Loop time of 0.52221 on 1 procs for 23 steps with 408 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 = -1690.30827595 -1741.53439 -1741.53576732 Force two-norm initial, final = 109.998 0.119681 Force max component initial, final = 34.4327 0.0253376 Final line search alpha, max atom move = 0.808942 0.0204966 Iterations, force evaluations = 23 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52085 | 0.52085 | 0.52085 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004914 | | | 0.09 Nlocal: 408 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3579 ave 3579 max 3579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22846 ave 22846 max 22846 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45692 ave 45692 max 45692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45692 Ave neighs/atom = 111.99 Neighbor list builds = 0 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.02 | 11.02 | 11.02 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -1741.5358 0 -1741.5358 7636.9867 4790.9668 26 0 -1741.5559 0 -1741.5559 3915.6874 4801.261 Loop time of 0.06779 on 1 procs for 3 steps with 408 atoms 103.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1741.53576732 -1741.55549188 -1741.55589249 Force two-norm initial, final = 21.2761 0.127097 Force max component initial, final = 19.8102 0.0248588 Final line search alpha, max atom move = 0.000421016 1.04659e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067393 | 0.067393 | 0.067393 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002902 | | | 0.43 Nlocal: 408 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3579 ave 3579 max 3579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22904 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45808 ave 45808 max 45808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45808 Ave neighs/atom = 112.275 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 5 21 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) = 9.897 | 9.897 | 9.897 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1741.5559 0 -1741.5559 3915.6874 Loop time of 1.90735e-06 on 1 procs for 0 steps with 408 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: 408 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3579 ave 3579 max 3579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22904 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45808 ave 45808 max 45808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45808 Ave neighs/atom = 112.275 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) = 9.897 | 9.897 | 9.897 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 -1741.5559 -1741.5559 16.730617 70.848411 4.0505429 3915.6874 3915.6874 -1.549164 11748.243 0.36837938 2.2928937 274.59039 Loop time of 2.14577e-06 on 1 procs for 0 steps with 408 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 | | 2.146e-06 | | |100.00 Nlocal: 408 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3579 ave 3579 max 3579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22904 ave 22904 max 22904 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45808 ave 45808 max 45808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45808 Ave neighs/atom = 112.275 Neighbor list builds = 0 Dangerous builds = 0 408 -1741.55589249057 eV 2.29289370047992 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00