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 -50.5849 0) to (29.2036 50.5849 4.95998) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.49286 4.53942 4.95998 Created 625 atoms create_atoms CPU = 0.000488997 secs 625 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.49286 4.53942 4.95998 Created 626 atoms create_atoms CPU = 0.000374079 secs 626 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 = 9 30 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 5 atoms, new total = 1246 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 = 9 30 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) = 13.56 | 13.56 | 13.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5243.3952 0 -5243.3952 23158.71 32 0 -5325.3021 0 -5325.3021 2709.2847 Loop time of 2.58359 on 1 procs for 32 steps with 1246 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5243.39518568 -5325.29739274 -5325.30214792 Force two-norm initial, final = 110.236 0.231774 Force max component initial, final = 23.8756 0.0388079 Final line search alpha, max atom move = 1 0.0388079 Iterations, force evaluations = 32 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5793 | 2.5793 | 2.5793 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025454 | 0.0025454 | 0.0025454 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001752 | | | 0.07 Nlocal: 1246 ave 1246 max 1246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6399 ave 6399 max 6399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69664 ave 69664 max 69664 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139328 ave 139328 max 139328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139328 Ave neighs/atom = 111.82 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.57 | 13.57 | 13.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -5325.3021 0 -5325.3021 2709.2847 14654.367 34 0 -5325.3271 0 -5325.3271 207.63977 14675.597 Loop time of 0.173394 on 1 procs for 2 steps with 1246 atoms 103.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5325.30214792 -5325.3262095 -5325.32706911 Force two-norm initial, final = 41.8293 0.495656 Force max component initial, final = 38.3318 0.314102 Final line search alpha, max atom move = 0.000231405 7.26848e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17279 | 0.17279 | 0.17279 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004528 | | | 0.26 Nlocal: 1246 ave 1246 max 1246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6379 ave 6379 max 6379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69784 ave 69784 max 69784 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139568 ave 139568 max 139568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139568 Ave neighs/atom = 112.013 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 = 9 30 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) = 12.44 | 12.44 | 12.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5325.3271 0 -5325.3271 207.63977 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1246 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: 1246 ave 1246 max 1246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6373 ave 6373 max 6373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69770 ave 69770 max 69770 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139540 ave 139540 max 139540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139540 Ave neighs/atom = 111.99 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) = 12.44 | 12.44 | 12.44 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 -5325.3271 -5325.3271 29.210526 101.16987 4.9659829 207.63977 207.63977 -33.411668 690.66387 -34.332892 2.3207833 734.10454 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1246 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: 1246 ave 1246 max 1246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6373 ave 6373 max 6373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69770 ave 69770 max 69770 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139540 ave 139540 max 139540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139540 Ave neighs/atom = 111.99 Neighbor list builds = 0 Dangerous builds = 0 1246 -5325.3270691082 eV 2.32078333285794 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02