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Viewing changes to Tests/YAML_Refs/benzene.yml

  • Committer: Alberto Garcia
  • Date: 2018-06-04 16:10:46 UTC
  • mfrom: (697.2.2 trunk)
  • Revision ID: albertog@icmab.es-20180604161046-fsufw3pl21dnb5g5
Sync to trunk-699

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Tests/YAML_Refs/benzene.yml
 
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%YAML 1.2
 
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---
 
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siesta:
 
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  version: "trunk-699"
 
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  arch: "gfortran-macosx64-openmpi"
 
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  compiler: "GNU Fortran (Homebrew GCC 7.2.0) 7.2.0"
 
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  fflags: "mpif90 -O2 -fbacktrace -g"
 
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  fppflags: "-DCDF -DMPI  -DMPI_TIMING -DF2003"
 
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  libs: "-L/usr/local/lib -lnetcdff -L/opt/scalapack/openmpi-2.1.2--gfortran-7.2.0/liib -lscalapack -lveclibfort"
 
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  build: "mpi"
 
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  openmp: "no"
 
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  gemm3m: "no"
 
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  netcdf: "yes"
 
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  netcdf4: "no"
 
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  netcdf4_mpi: "no"
 
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  metis: "no"
 
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  chess: "no"
 
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  elpa: "no"
 
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  flook: "no"
 
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  pexsi: "no"
 
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energies:
 
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  Ebs:          -0.26343244E+02
 
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  Eions:           0.11862249E+03
 
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  Ena:           0.25019919E+02
 
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  Ekin:           0.53830442E+02
 
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  Enl:          -0.87719378E+01
 
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  Eso:           0.00000000E+00
 
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  Eldau:           0.00000000E+00
 
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  DEna:          -0.24939449E+01
 
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  DUscf:           0.27876148E+00
 
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  DUext:           0.00000000E+00
 
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  Enegf:           0.00000000E+00
 
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  Exc:          -0.24492164E+02
 
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  Ecorrec:           0.00000000E+00
 
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  Emadel:           0.00000000E+00
 
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  Emeta:           0.00000000E+00
 
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  Emolmec:           0.00000000E+00
 
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  Ekinion:           0.00000000E+00
 
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  Eharris:          -0.75251411E+02
 
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  Etot:          -0.75251411E+02
 
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  FreeEng:          -0.75251411E+02
 
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...