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 = 3.6111 3.6111 3.6111 Created orthogonal box = (0 -59.1198 0) to (41.8015 59.1198 5.10686) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.23903 5.73516 5.10686 Created 1080 atoms create_atoms CPU = 0.000560999 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.23903 5.73516 5.10686 Created 1080 atoms create_atoms CPU = 0.000473022 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 35 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 48 atoms, new total = 2112 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 = 13 35 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) = 16.9 | 16.9 | 16.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8896.7167 0 -8896.7167 -3968.0969 597 0 -8990.2723 0 -8990.2723 -21287.41 Loop time of 64.8555 on 1 procs for 597 steps with 2112 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 = -8896.71672242 -8990.26373519 -8990.27229573 Force two-norm initial, final = 15.7483 0.301707 Force max component initial, final = 2.53208 0.0462088 Final line search alpha, max atom move = 0.652098 0.0301327 Iterations, force evaluations = 597 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.543 | 64.543 | 64.543 | 0.0 | 99.52 Neigh | 0.17398 | 0.17398 | 0.17398 | 0.0 | 0.27 Comm | 0.081724 | 0.081724 | 0.081724 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05651 | | | 0.09 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9330 ave 9330 max 9330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 119474 ave 119474 max 119474 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238948 ave 238948 max 238948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238948 Ave neighs/atom = 113.138 Neighbor list builds = 24 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 : 597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.91 | 16.91 | 16.91 Mbytes Step Temp E_pair E_mol TotEng Press Volume 597 0 -8990.2723 0 -8990.2723 -21287.41 25241.161 617 0 -9002.5516 0 -9002.5516 23205.916 24569.338 Loop time of 1.51093 on 1 procs for 20 steps with 2112 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 = -8990.27229573 -9002.54439274 -9002.55159118 Force two-norm initial, final = 1170.2 1.65516 Force max component initial, final = 995.429 1.06231 Final line search alpha, max atom move = 5.76484e-05 6.12403e-05 Iterations, force evaluations = 20 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.505 | 1.505 | 1.505 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012398 | 0.0012398 | 0.0012398 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004666 | | | 0.31 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9346 ave 9346 max 9346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 119483 ave 119483 max 119483 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238966 ave 238966 max 238966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238966 Ave neighs/atom = 113.147 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 = 13 35 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) = 15.78 | 15.78 | 15.78 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9002.5516 0 -9002.5516 23205.916 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2112 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9523 ave 9523 max 9523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120540 ave 120540 max 120540 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241080 ave 241080 max 241080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241080 Ave neighs/atom = 114.148 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) = 15.78 | 15.78 | 15.78 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 -9002.5516 -9002.5516 41.494125 118.23968 5.007761 23205.916 23205.916 -59.228654 69744.905 -67.929112 2.308612 2951.7563 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2112 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9523 ave 9523 max 9523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120540 ave 120540 max 120540 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241080 ave 241080 max 241080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241080 Ave neighs/atom = 114.148 Neighbor list builds = 0 Dangerous builds = 0 2112 -9002.55159117621 eV 2.30861196981721 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:06