1%YAML 1.2 2--- 3 4siesta: 5 version: "siesta-4.1--921" 6 arch: "gfortran-macosx64-openmpi" 7 compiler: "GNU Fortran (Homebrew GCC 7.2.0) 7.2.0" 8 fflags: "mpif90 -O2 -fbacktrace -g" 9 fppflags: "-DCDF -DMPI -DMPI_TIMING -DF2003" 10 libs: "-L/usr/local/lib -lnetcdff -L/opt/scalapack/openmpi-2.1.2--gfortran-7.2.0/liib -lscalapack -lveclibfort" 11 build: "mpi" 12 openmp: "no" 13 gemm3m: "no" 14 netcdf: "yes" 15 netcdf4: "no" 16 netcdf4_mpi: "no" 17 metis: "no" 18 chess: "no" 19 elpa: "no" 20 flook: "no" 21 pexsi: "no" 22 23energies: 24 Ebs: -0.76982627E+01 25 Eions: 0.59963727E+02 26 Ena: 0.12873605E+02 27 Ekin: 0.25782413E+02 28 Enl: -0.45540719E+01 29 Eso: 0.00000000E+00 30 Eldau: 0.00000000E+00 31 DEna: -0.13095670E+00 32 DUscf: 0.53468305E-01 33 DUext: 0.00000000E+00 34 Enegf: 0.00000000E+00 35 Exc: -0.82990075E+01 36 Ecorrec: 0.00000000E+00 37 Emadel: 0.00000000E+00 38 Emeta: 0.00000000E+00 39 Emolmec: 0.00000000E+00 40 Ekinion: 0.00000000E+00 41 Eharris: -0.34238277E+02 42 Etot: -0.34238277E+02 43 FreeEng: -0.34238277E+02 44 45... 46