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 -67.8562 0) to (23.9895 67.8562 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.13685 6.31187 5.17371 Created 690 atoms create_atoms CPU = 0.00051403 secs 690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.13685 6.31187 5.17371 Created 690 atoms create_atoms CPU = 0.00039506 secs 690 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 38 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 6 atoms, new total = 1374 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 38 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) = 5.502 | 5.502 | 5.502 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5466.0648 0 -5466.0648 4124.2108 523 0 -5538.2971 0 -5538.2971 -55009.543 Loop time of 5.90677 on 1 procs for 523 steps with 1374 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 = -5466.06479388 -5538.29179961 -5538.2971294 Force two-norm initial, final = 31.1201 0.252228 Force max component initial, final = 7.73595 0.0298437 Final line search alpha, max atom move = 1 0.0298437 Iterations, force evaluations = 523 1037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7953 | 5.7953 | 5.7953 | 0.0 | 98.11 Neigh | 0.017748 | 0.017748 | 0.017748 | 0.0 | 0.30 Comm | 0.057626 | 0.057626 | 0.057626 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03606 | | | 0.61 Nlocal: 1374 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8426 ave 8426 max 8426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93984 ave 93984 max 93984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93984 Ave neighs/atom = 68.4017 Neighbor list builds = 8 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 : 523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.503 | 5.503 | 5.503 Mbytes Step Temp E_pair E_mol TotEng Press Volume 523 0 -5538.2971 0 -5538.2971 -55009.543 16843.909 596 0 -5570.2198 0 -5570.2198 -24891.813 16697.362 Loop time of 0.418592 on 1 procs for 73 steps with 1374 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5538.2971294 -5570.21557473 -5570.21981183 Force two-norm initial, final = 1040.79 4.5923 Force max component initial, final = 1040.77 2.00457 Final line search alpha, max atom move = 0.00017959 0.000360001 Iterations, force evaluations = 73 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39936 | 0.39936 | 0.39936 | 0.0 | 95.41 Neigh | 0.0025439 | 0.0025439 | 0.0025439 | 0.0 | 0.61 Comm | 0.0036767 | 0.0036767 | 0.0036767 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01301 | | | 3.11 Nlocal: 1374 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8602 ave 8602 max 8602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95698 ave 95698 max 95698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95698 Ave neighs/atom = 69.6492 Neighbor list builds = 1 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 38 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) = 5.376 | 5.376 | 5.376 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5570.2198 0 -5570.2198 -24891.813 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1374 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: 1374 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7411 ave 7411 max 7411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95834 ave 95834 max 95834 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 = 95834 Ave neighs/atom = 69.7482 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) = 5.376 | 5.376 | 5.376 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 -5570.2198 -5570.2198 22.614272 135.71243 5.4405852 -24891.813 -24891.813 111.97394 -74585.146 -202.26822 2.3955762 2046.9641 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1374 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: 1374 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7411 ave 7411 max 7411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95834 ave 95834 max 95834 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191668 ave 191668 max 191668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191668 Ave neighs/atom = 139.496 Neighbor list builds = 0 Dangerous builds = 0 1374 -5570.21981182946 eV 2.39557620585829 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06