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 -36.6754 0) to (18.3363 36.6754 2.86365) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.02504 4.02504 2.86365 Created 165 atoms create_atoms CPU = 0.000216961 secs 165 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.02504 4.02504 2.86365 Created 165 atoms create_atoms CPU = 6.38962e-05 secs 165 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 = 6 22 1 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 = 326 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 = 6 22 1 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) = 10.74 | 10.74 | 10.74 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1374.0324 0 -1374.0324 16397.321 40 0 -1392.619 0 -1392.619 -4618.2776 Loop time of 0.890758 on 1 procs for 40 steps with 326 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 = -1374.03241841 -1392.61799474 -1392.61896395 Force two-norm initial, final = 41.7616 0.109367 Force max component initial, final = 18.5999 0.0397634 Final line search alpha, max atom move = 1 0.0397634 Iterations, force evaluations = 40 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88691 | 0.88691 | 0.88691 | 0.0 | 99.57 Neigh | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 0.14 Comm | 0.0017884 | 0.0017884 | 0.0017884 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008392 | | | 0.09 Nlocal: 326 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3543 ave 3543 max 3543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18261 ave 18261 max 18261 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36522 ave 36522 max 36522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36522 Ave neighs/atom = 112.031 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.74 | 10.74 | 10.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -1392.619 0 -1392.619 -4618.2776 3851.5509 46 0 -1392.6822 0 -1392.6822 1120.6022 3838.4446 Loop time of 0.100504 on 1 procs for 6 steps with 326 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1392.61896395 -1392.68180028 -1392.6822454 Force two-norm initial, final = 24.1193 0.514365 Force max component initial, final = 24.0111 0.427159 Final line search alpha, max atom move = 0.000673332 0.00028762 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099779 | 0.099779 | 0.099779 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005388 | | | 0.54 Nlocal: 326 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3626 ave 3626 max 3626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18267 ave 18267 max 18267 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36534 ave 36534 max 36534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36534 Ave neighs/atom = 112.067 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 = 6 22 1 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) = 9.617 | 9.617 | 9.617 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1392.6822 0 -1392.6822 1120.6022 Loop time of 9.53674e-07 on 1 procs for 0 steps with 326 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: 326 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3629 ave 3629 max 3629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18277 ave 18277 max 18277 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36554 ave 36554 max 36554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36554 Ave neighs/atom = 112.129 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) = 9.617 | 9.617 | 9.617 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 -1392.6822 -1392.6822 18.373957 73.350846 2.848049 1120.6022 1120.6022 178.66351 3077.9122 105.23103 2.31544 134.39827 Loop time of 1.19209e-06 on 1 procs for 0 steps with 326 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: 326 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3629 ave 3629 max 3629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18277 ave 18277 max 18277 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36554 ave 36554 max 36554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36554 Ave neighs/atom = 112.129 Neighbor list builds = 0 Dangerous builds = 0 326 -1392.68224540351 eV 2.31544000219772 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01