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 -40.3221 0) to (20.1596 40.3221 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.22554 3.22554 2.851 Created 202 atoms create_atoms CPU = 0.000191927 secs 202 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.22554 3.22554 2.851 Created 202 atoms create_atoms CPU = 7.10487e-05 secs 202 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXiMIw8E/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXiMIw8E/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 = 6 24 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 8 atoms, new total = 396 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 = 6 24 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) = 11.05 | 11.05 | 11.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1651.6188 0 -1651.6188 34865.59 66 0 -1690.2227 0 -1690.2227 -11279.322 Loop time of 0.87439 on 1 procs for 66 steps with 396 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 = -1651.61883897 -1690.22143923 -1690.22274818 Force two-norm initial, final = 105.858 0.0987248 Force max component initial, final = 28.1087 0.0154829 Final line search alpha, max atom move = 1 0.0154829 Iterations, force evaluations = 66 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86743 | 0.86743 | 0.86743 | 0.0 | 99.20 Neigh | 0.0016298 | 0.0016298 | 0.0016298 | 0.0 | 0.19 Comm | 0.0035393 | 0.0035393 | 0.0035393 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00179 | | | 0.20 Nlocal: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4316 ave 4316 max 4316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24936 ave 24936 max 24936 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49872 ave 49872 max 49872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49872 Ave neighs/atom = 125.939 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.05 | 11.05 | 11.05 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -1690.2227 0 -1690.2227 -11279.322 4635.0225 73 0 -1690.3818 0 -1690.3818 1200.5976 4600.0842 Loop time of 0.0636311 on 1 procs for 7 steps with 396 atoms 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1690.22274818 -1690.38137943 -1690.38175656 Force two-norm initial, final = 55.0595 1.42199 Force max component initial, final = 44.4668 1.41107 Final line search alpha, max atom move = 0.000466813 0.000658703 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062841 | 0.062841 | 0.062841 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005674 | | | 0.89 Nlocal: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25518 ave 25518 max 25518 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51036 ave 51036 max 51036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51036 Ave neighs/atom = 128.879 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 = 6 24 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) = 9.921 | 9.921 | 9.921 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1690.3818 0 -1690.3818 1200.5976 Loop time of 9.53674e-07 on 1 procs for 0 steps with 396 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: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25918 ave 25918 max 25918 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51836 ave 51836 max 51836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51836 Ave neighs/atom = 130.899 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) = 9.921 | 9.921 | 9.921 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 -1690.3818 -1690.3818 20.129947 80.644128 2.8336774 1200.5976 1200.5976 490.74087 3087.3905 23.661365 2.3582772 231.72857 Loop time of 9.53674e-07 on 1 procs for 0 steps with 396 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: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25918 ave 25918 max 25918 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51836 ave 51836 max 51836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51836 Ave neighs/atom = 130.899 Neighbor list builds = 0 Dangerous builds = 0 396 -1690.38175656449 eV 2.35827715757276 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01