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 = 3.59373 3.59373 3.59373 Created orthogonal box = (0 -54.2677 0) to (38.3705 54.2677 5.0823) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0585 5.23601 5.0823 Created 916 atoms create_atoms CPU = 0.000620842 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0585 5.23601 5.0823 Created 916 atoms create_atoms CPU = 0.00050807 secs 916 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX6LmzzZ/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX6LmzzZ/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 = 11 32 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 6 atoms, new total = 1826 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 = 11 32 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) = 16.2 | 16.2 | 16.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7500.519 0 -7500.519 82137.807 46 0 -7783.1863 0 -7783.1863 5490.2139 Loop time of 2.9582 on 1 procs for 46 steps with 1826 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7500.51904501 -7783.18021275 -7783.18630685 Force two-norm initial, final = 315.096 0.298498 Force max component initial, final = 49.997 0.059501 Final line search alpha, max atom move = 1 0.059501 Iterations, force evaluations = 46 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9353 | 2.9353 | 2.9353 | 0.0 | 99.23 Neigh | 0.014475 | 0.014475 | 0.014475 | 0.0 | 0.49 Comm | 0.0048702 | 0.0048702 | 0.0048702 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003529 | | | 0.12 Nlocal: 1826 ave 1826 max 1826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9422 ave 9422 max 9422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121562 ave 121562 max 121562 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243124 ave 243124 max 243124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243124 Ave neighs/atom = 133.146 Neighbor list builds = 2 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.2 | 16.2 | 16.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -7783.1863 0 -7783.1863 5490.2139 21165.554 50 0 -7783.4416 0 -7783.4416 -1712.9602 21258.769 Loop time of 0.296814 on 1 procs for 4 steps with 1826 atoms 101.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7783.18630685 -7783.43992929 -7783.4416252 Force two-norm initial, final = 154.54 0.315229 Force max component initial, final = 129.433 0.0654268 Final line search alpha, max atom move = 0.00013019 8.51792e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2951 | 0.2951 | 0.2951 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001325 | | | 0.45 Nlocal: 1826 ave 1826 max 1826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9406 ave 9406 max 9406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121614 ave 121614 max 121614 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243228 ave 243228 max 243228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243228 Ave neighs/atom = 133.203 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 = 11 32 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) = 15.08 | 15.08 | 15.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7783.4416 0 -7783.4416 -1712.9602 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1826 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 | | 2.146e-06 | | |100.00 Nlocal: 1826 ave 1826 max 1826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121530 ave 121530 max 121530 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243060 ave 243060 max 243060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243060 Ave neighs/atom = 133.111 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) = 15.08 | 15.08 | 15.08 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 -7783.4416 -7783.4416 38.490787 108.53543 5.0887345 -1712.9602 -1712.9602 0.48463975 -5139.0944 -0.27092328 2.3641999 813.21285 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1826 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 | | 2.146e-06 | | |100.00 Nlocal: 1826 ave 1826 max 1826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9398 ave 9398 max 9398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121530 ave 121530 max 121530 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243060 ave 243060 max 243060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243060 Ave neighs/atom = 133.111 Neighbor list builds = 0 Dangerous builds = 0 1826 -7783.44162519947 eV 2.36419988479615 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03