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 -28.5128 0) to (2.851 28.5128 2.851) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 2.851 2.851 2.851 Created 21 atoms create_atoms CPU = 0.000157118 secs 21 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 2.851 2.851 2.851 Created 21 atoms create_atoms CPU = 1.5974e-05 secs 21 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXCvBewG/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXCvBewG/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 = 1 17 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 2 atoms, new total = 40 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 = 1 17 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) = 10.04 | 10.04 | 10.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -171.19984 0 -171.19984 -165.20895 1 0 -171.1999 0 -171.1999 -165.75856 Loop time of 0.00282407 on 1 procs for 1 steps with 40 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -171.19983518 -171.19983518 -171.199896939 Force two-norm initial, final = 0.0363573 0.0106414 Force max component initial, final = 0.0245143 0.00566505 Final line search alpha, max atom move = 1 0.00566505 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027702 | 0.0027702 | 0.0027702 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.718e-05 | | | 0.96 Nlocal: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5440 Ave neighs/atom = 136 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.04 | 10.04 | 10.04 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -171.1999 0 -171.1999 -165.75856 463.51582 2 0 -171.1999 0 -171.1999 -36.352281 463.47974 Loop time of 0.00283194 on 1 procs for 1 steps with 40 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -171.199896939 -171.199896939 -171.199898545 Force two-norm initial, final = 0.0569384 0.0107163 Force max component initial, final = 0.0395521 0.00563428 Final line search alpha, max atom move = 0.0252831 0.000142452 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0027368 | 0.0027368 | 0.0027368 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.914e-05 | | | 2.44 Nlocal: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5440 Ave neighs/atom = 136 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 = 1 17 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) = 8.912 | 8.912 | 8.912 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -171.1999 0 -171.1999 -36.352281 Loop time of 1.19209e-06 on 1 procs for 0 steps with 40 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: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5440 Ave neighs/atom = 136 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) = 8.912 | 8.912 | 8.912 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 -171.1999 -171.1999 2.8508879 57.02568 2.8508879 -36.352281 -36.352281 4.0174813 -117.09181 4.0174813 2.4689013 1.0620441e-05 Loop time of 9.53674e-07 on 1 procs for 0 steps with 40 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: 40 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2720 ave 2720 max 2720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5440 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 40 -171.199898544726 eV 2.46890131503251 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00