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_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -66.2595 0) to (23.425 66.2595 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.28475 5.65598 5.17371 Created 658 atoms create_atoms CPU = 0.000402927 secs 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.28475 5.65598 5.17371 Created 658 atoms create_atoms CPU = 0.000296116 secs 658 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 37 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (3) pair eam/fs, perpetual, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Deleted 16 atoms, new total = 1300 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 37 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5172.9278 0 -5172.9278 -1252.71 688 0 -5249.3111 0 -5249.3111 -69369.751 Loop time of 7.36262 on 1 procs for 688 steps with 1300 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 = -5172.92779322 -5249.30700123 -5249.31109118 Force two-norm initial, final = 16.9903 0.2027 Force max component initial, final = 4.47233 0.0235911 Final line search alpha, max atom move = 1 0.0235911 Iterations, force evaluations = 688 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2385 | 7.2385 | 7.2385 | 0.0 | 98.31 Neigh | 0.017104 | 0.017104 | 0.017104 | 0.0 | 0.23 Comm | 0.065432 | 0.065432 | 0.065432 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04162 | | | 0.57 Nlocal: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7562 ave 7562 max 7562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87938 ave 87938 max 87938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87938 Ave neighs/atom = 67.6446 Neighbor list builds = 9 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 : 688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.483 | 5.483 | 5.483 Mbytes Step Temp E_pair E_mol TotEng Press Volume 688 0 -5249.3111 0 -5249.3111 -69369.751 16060.492 719 0 -5270.0685 0 -5270.0685 -2701.6707 15271.673 Loop time of 0.213117 on 1 procs for 31 steps with 1300 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5249.31109118 -5270.06675526 -5270.06847559 Force two-norm initial, final = 1096.09 5.14125 Force max component initial, final = 786.142 2.72857 Final line search alpha, max atom move = 0.000123488 0.000336945 Iterations, force evaluations = 31 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20581 | 0.20581 | 0.20581 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015123 | 0.0015123 | 0.0015123 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005791 | | | 2.72 Nlocal: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7512 ave 7512 max 7512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87754 ave 87754 max 87754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87754 Ave neighs/atom = 67.5031 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 37 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none (3) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (4) compute pair/local, occasional, copy from (1) 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) = 5.368 | 5.368 | 5.368 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5270.0685 0 -5270.0685 -2701.6707 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1300 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: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7864 ave 7864 max 7864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91924 ave 91924 max 91924 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91924 Ave neighs/atom = 70.7108 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) = 5.368 | 5.368 | 5.368 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 -5270.0685 -5270.0685 22.961191 132.51892 5.0189668 -2701.6707 -2701.6707 -280.59159 -7809.0047 -15.41586 2.3149578 3422.5456 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1300 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: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7864 ave 7864 max 7864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91924 ave 91924 max 91924 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 183848 ave 183848 max 183848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183848 Ave neighs/atom = 141.422 Neighbor list builds = 0 Dangerous builds = 0 1300 -5270.06847558749 eV 2.31495776033315 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07