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 -35.3083 0) to (12.4823 35.3083 4.04981) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.59876 3.71636 4.04981 Created 153 atoms create_atoms CPU = 0.000159025 secs 153 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.59876 3.71636 4.04981 Created 153 atoms create_atoms CPU = 5.00679e-05 secs 153 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 = 4 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 6 atoms, new total = 300 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 = 4 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) = 10.75 | 10.75 | 10.75 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1263.8406 0 -1263.8406 7945.2316 28 0 -1279.012 0 -1279.012 -11861.027 Loop time of 0.510425 on 1 procs for 28 steps with 300 atoms 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1263.84064276 -1279.01103038 -1279.01204193 Force two-norm initial, final = 38.4102 0.0963738 Force max component initial, final = 12.2752 0.0159297 Final line search alpha, max atom move = 1 0.0159297 Iterations, force evaluations = 28 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5078 | 0.5078 | 0.5078 | 0.0 | 99.49 Neigh | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.23 Comm | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005465 | | | 0.11 Nlocal: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2648 ave 2648 max 2648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16677 ave 16677 max 16677 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33354 ave 33354 max 33354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33354 Ave neighs/atom = 111.18 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.75 | 10.75 | 10.75 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -1279.012 0 -1279.012 -11861.027 3569.7409 32 0 -1279.0862 0 -1279.0862 -1863.3742 3548.4783 Loop time of 0.0633929 on 1 procs for 4 steps with 300 atoms 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1279.01204193 -1279.08598256 -1279.08622138 Force two-norm initial, final = 34.9768 0.253861 Force max component initial, final = 25.9102 0.198129 Final line search alpha, max atom move = 0.000578476 0.000114613 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062993 | 0.062993 | 0.062993 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002985 | | | 0.47 Nlocal: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2656 ave 2656 max 2656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16693 ave 16693 max 16693 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33386 ave 33386 max 33386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33386 Ave neighs/atom = 111.287 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 = 4 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) = 9.627 | 9.627 | 9.627 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1279.0862 0 -1279.0862 -1863.3742 Loop time of 1.90735e-06 on 1 procs for 0 steps with 300 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: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2656 ave 2656 max 2656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16704 ave 16704 max 16704 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33408 ave 33408 max 33408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33408 Ave neighs/atom = 111.36 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) = 9.627 | 9.627 | 9.627 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 -1279.0862 -1279.0862 12.447993 70.616519 4.0367934 -1863.3742 -1863.3742 89.211425 -5632.4441 -46.889938 2.317153 256.54517 Loop time of 1.19209e-06 on 1 procs for 0 steps with 300 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: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2656 ave 2656 max 2656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16704 ave 16704 max 16704 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33408 ave 33408 max 33408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33408 Ave neighs/atom = 111.36 Neighbor list builds = 0 Dangerous builds = 0 300 -1279.08622137682 eV 2.31715301974182 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00