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 = 3.62 3.62 3.62 Created orthogonal box = (0 -36.9205 0) to (18.4585 36.9205 3.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.25964 4.25964 3.62 Created 210 atoms create_atoms CPU = 0.000210047 secs 210 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.25964 4.25964 3.62 Created 210 atoms create_atoms CPU = 6.60419e-05 secs 210 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXdDtRbF/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXdDtRbF/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 22 2 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 = 412 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 22 2 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) = 11.1 | 11.1 | 11.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1442.5094 0 -1442.5094 6155.7536 17 0 -1451.3886 0 -1451.3886 -5425.1642 Loop time of 0.212814 on 1 procs for 17 steps with 412 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1442.50936618 -1451.38730197 -1451.38859421 Force two-norm initial, final = 16.3641 0.0873094 Force max component initial, final = 5.35857 0.019071 Final line search alpha, max atom move = 1 0.019071 Iterations, force evaluations = 17 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2119 | 0.2119 | 0.2119 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003688 | | | 0.17 Nlocal: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3433 ave 3433 max 3433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27056 ave 27056 max 27056 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54112 ave 54112 max 54112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54112 Ave neighs/atom = 131.34 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 : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.1 | 11.1 | 11.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17 0 -1451.3886 0 -1451.3886 -5425.1642 4934.0283 22 0 -1451.4339 0 -1451.4339 112.4949 4913.8421 Loop time of 0.0723419 on 1 procs for 5 steps with 412 atoms 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1451.38859421 -1451.43245952 -1451.43385514 Force two-norm initial, final = 24.2091 2.57925 Force max component initial, final = 21.3751 2.39481 Final line search alpha, max atom move = 0.000384332 0.000920404 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071693 | 0.071693 | 0.071693 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004971 | | | 0.69 Nlocal: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3433 ave 3433 max 3433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27064 ave 27064 max 27064 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54128 ave 54128 max 54128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54128 Ave neighs/atom = 131.379 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 22 2 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) = 9.973 | 9.973 | 9.973 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1451.4339 0 -1451.4339 112.4949 Loop time of 9.53674e-07 on 1 procs for 0 steps with 412 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: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3433 ave 3433 max 3433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27080 ave 27080 max 27080 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54160 ave 54160 max 54160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54160 Ave neighs/atom = 131.456 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) = 9.973 | 9.973 | 9.973 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 -1451.4339 -1451.4339 18.469198 73.841043 3.6030919 112.4949 112.4949 781.29292 -751.80485 307.99663 2.3394497 195.60452 Loop time of 9.53674e-07 on 1 procs for 0 steps with 412 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: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3433 ave 3433 max 3433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27080 ave 27080 max 27080 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54160 ave 54160 max 54160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54160 Ave neighs/atom = 131.456 Neighbor list builds = 0 Dangerous builds = 0 412 -1451.43385513974 eV 2.33944967671936 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00