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45 lines
1.1 KiB
45 lines
1.1 KiB
%YAML 1.2
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---
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siesta:
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version: "5.0.0-beta1-12-gef6c8d366"
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arch: "----"
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compiler: "GNU-11.2.1"
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fflags: "-I/scratch/software/packages/intel/mkl/2023.1.0/include -fallow-argument-mismatch;-O3 -march=native"
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fppflags: "----"
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libs: "----"
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build: "mpi"
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openmp: "no"
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gemm3m: "yes"
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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: "no"
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pexsi: "no"
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energies:
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Ebs: -0.43753316E+02
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Eions: 0.26941965E+03
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Ena: 0.29038611E+02
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Ekin: 0.13834890E+03
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Enl: -0.51693183E+02
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Eso: 0.00000000E+00
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Edftu: 0.00000000E+00
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DEna: 0.72927261E+00
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DUscf: 0.60412318E+00
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DUext: 0.00000000E+00
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Exc: -0.13669312E+03
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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: -0.28908505E+03
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Etot: -0.28908505E+03
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FreeEng: -0.28908505E+03
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...
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