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 -63.3684 0) to (25.8685 63.3684 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.20845 5.49161 5.97408 Created 1206 atoms create_atoms CPU = 0.000692129 secs 1206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.20845 5.49161 5.97408 Created 1206 atoms create_atoms CPU = 0.000559092 secs 1206 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 = 8 35 3 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 28 atoms, new total = 2384 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 = 8 35 3 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) = 6.387 | 6.387 | 6.387 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9467.1181 0 -9467.1181 1688.9715 757 0 -9639.9523 0 -9639.9523 -62959.373 Loop time of 15.3204 on 1 procs for 757 steps with 2384 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 = -9467.11813736 -9639.94327657 -9639.95228059 Force two-norm initial, final = 42.6471 0.292539 Force max component initial, final = 6.04147 0.0246732 Final line search alpha, max atom move = 1 0.0246732 Iterations, force evaluations = 757 1499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.118 | 15.118 | 15.118 | 0.0 | 98.68 Neigh | 0.045075 | 0.045075 | 0.045075 | 0.0 | 0.29 Comm | 0.078841 | 0.078841 | 0.078841 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0781 | | | 0.51 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8679 ave 8679 max 8679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 163567 ave 163567 max 163567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163567 Ave neighs/atom = 68.6103 Neighbor list builds = 11 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 : 757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.396 | 6.396 | 6.396 Mbytes Step Temp E_pair E_mol TotEng Press Volume 757 0 -9639.9523 0 -9639.9523 -62959.373 29379.023 809 0 -9688.6543 0 -9688.6543 -20575.385 28560.766 Loop time of 0.571205 on 1 procs for 52 steps with 2384 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9639.95228059 -9688.65112396 -9688.65429199 Force two-norm initial, final = 1941.39 13.5717 Force max component initial, final = 1940.91 9.1693 Final line search alpha, max atom move = 0.000115312 0.00105733 Iterations, force evaluations = 52 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55152 | 0.55152 | 0.55152 | 0.0 | 96.55 Neigh | 0.0044911 | 0.0044911 | 0.0044911 | 0.0 | 0.79 Comm | 0.0028055 | 0.0028055 | 0.0028055 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01239 | | | 2.17 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8570 ave 8570 max 8570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168277 ave 168277 max 168277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168277 Ave neighs/atom = 70.586 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 35 3 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) = 6.275 | 6.275 | 6.275 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9688.6543 0 -9688.6543 -20575.385 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8529 ave 8529 max 8529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169213 ave 169213 max 169213 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 = 169213 Ave neighs/atom = 70.9786 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) = 6.275 | 6.275 | 6.275 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 -9688.6543 -9688.6543 24.598225 126.73679 9.1614324 -20575.385 -20575.385 -489.11199 -60822.627 -414.41518 2.2925049 5663.9605 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8529 ave 8529 max 8529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169213 ave 169213 max 169213 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 338426 ave 338426 max 338426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 338426 Ave neighs/atom = 141.957 Neighbor list builds = 0 Dangerous builds = 0 2384 -9688.6542919852 eV 2.29250487417512 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16