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45 lines
1.3 KiB
45 lines
1.3 KiB
%YAML 1.2
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---
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siesta:
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version: "master-post-4.1-268"
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arch: "x86_64_MPI"
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compiler: "GNU Fortran (GCC) 8.3.0"
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fflags: "mpif90 -O2 -fPIC -ftree-vectorize -march=native"
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fppflags: "-DFC_HAVE_ABORT -DMPI -DSIESTA__FLOOK -DCDF -DNCDF -DNCDF_4"
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libs: "libfdict.a libncdf.a libfdict.a -lflookall -ldl -lnetcdff -lnetcdf -lhdf5_hhl -lhdf5 -lz -lmkl_scalapack_lp64 -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl"
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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: "yes"
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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: "yes"
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pexsi: "no"
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energies:
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Ebs: -0.28235793E+02
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Eions: 0.21377222E+03
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Ena: 0.16680972E+02
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Ekin: 0.18204901E+03
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Enl: -0.10039819E+03
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Eso: -0.16945358E-01
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Edftu: 0.00000000E+00
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DEna: -0.23487505E+01
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DUscf: 0.40057219E+00
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DUext: 0.00000000E+00
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Exc: -0.94839892E+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: -0.21224544E+03
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Etot: -0.21224545E+03
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FreeEng: -0.21224545E+03
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...
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