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_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.851 2.851 2.851 Created orthogonal box = (0 -31.878 0) to (6.37503 31.878 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.82502 3.82502 2.851 Created 51 atoms create_atoms CPU = 0.000136852 secs 51 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.82502 3.82502 2.851 Created 51 atoms create_atoms CPU = 2.00272e-05 secs 51 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXKZawml/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXKZawml/AlSiMgCuFe.meam with DATE: 2012-06-29 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 ghost atom cutoff = 7 binsize = 3.5, bins = 2 19 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 = 98 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 ghost atom cutoff = 7 binsize = 3.5, bins = 2 19 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) = 10.21 | 10.21 | 10.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -415.87547 0 -415.87547 -13152.557 32 0 -417.32745 0 -417.32745 -24552.164 Loop time of 0.108204 on 1 procs for 32 steps with 98 atoms 101.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -415.875470756 -417.32713342 -417.327445734 Force two-norm initial, final = 2.49061 0.055236 Force max component initial, final = 0.886392 0.014732 Final line search alpha, max atom move = 1 0.014732 Iterations, force evaluations = 32 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10719 | 0.10719 | 0.10719 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003262 | | | 0.30 Nlocal: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1987 ave 1987 max 1987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6471 ave 6471 max 6471 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12942 ave 12942 max 12942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12942 Ave neighs/atom = 132.061 Neighbor list builds = 0 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -417.32745 0 -417.32745 -24552.164 1158.7773 44 0 -417.46938 0 -417.46938 -1437.1161 1142.1915 Loop time of 0.0292599 on 1 procs for 12 steps with 98 atoms 102.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -417.327445734 -417.469341592 -417.469377836 Force two-norm initial, final = 26.3573 0.198437 Force max component initial, final = 20.3254 0.141739 Final line search alpha, max atom move = 0.00297759 0.000422039 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028592 | 0.028592 | 0.028592 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004973 | | | 1.70 Nlocal: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2017 ave 2017 max 2017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6112 ave 6112 max 6112 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12224 ave 12224 max 12224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12224 Ave neighs/atom = 124.735 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 ghost atom cutoff = 7 binsize = 3.5, bins = 2 19 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) = 9.086 | 9.086 | 9.086 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -417.46938 0 -417.46938 -1437.1161 Loop time of 1.28746e-05 on 1 procs for 0 steps with 98 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 | | 1.287e-05 | | |100.00 Nlocal: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2029 ave 2029 max 2029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6284 ave 6284 max 6284 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12568 ave 12568 max 12568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12568 Ave neighs/atom = 128.245 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) = 9.086 | 9.086 | 9.086 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 -417.46938 -417.46938 6.3543117 63.755975 2.8193533 -1437.1161 -1437.1161 198.17377 -4491.2321 -18.290072 2.3808942 72.987213 Loop time of 1.19209e-06 on 1 procs for 0 steps with 98 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: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2029 ave 2029 max 2029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6284 ave 6284 max 6284 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12568 ave 12568 max 12568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12568 Ave neighs/atom = 128.245 Neighbor list builds = 0 Dangerous builds = 0 98 -417.469377836346 eV 2.38089423233695 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00