| Both sides previous revisionPrevious revision | |
| admin:compilaciones:abinit [2026/03/05 19:44] – xmlf90 needed to be compiled as shared library bbruzzo | admin:compilaciones:abinit [2026/03/05 19:55] (current) – updated ac9 config file bbruzzo |
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| Usamos el siguiente archivo de configuración: | Usamos el siguiente archivo de configuración: |
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| <code snmgt01.ac9> | <code cn062.ac9> |
| prefix="/data/shared/apps/abinit/10.6.3/build" | prefix="/data/shared/apps/abinit/10.6.3/build" |
| CC="icx" | CC="icx" |
| enable_mpi_io="auto" | enable_mpi_io="auto" |
| with_mpi_level="2" | with_mpi_level="2" |
| | # |
| with_linalg_flavor="mkl" | with_linalg_flavor="mkl" |
| LINALG_CPPFLAGS="-I${MKLROOT}/include" | LINALG_CPPFLAGS="-I${MKLROOT}/include" |
| FFT_FCFLAGS="-I${MKLROOT}/include" | FFT_FCFLAGS="-I${MKLROOT}/include" |
| FFT_LIBS="-L${MKLROOT}/lib/intel64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential -lpthread -lm -ldl" | FFT_LIBS="-L${MKLROOT}/lib/intel64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential -lpthread -lm -ldl" |
| | # |
| with_libxc="/data/shared/apps/abinit/10.6.3/libs" | with_libxc="/data/shared/apps/abinit/10.6.3/libs" |
| #LIBXC_LIBS="-L/data/shared/apps/libxc/7.0.0/lib -lxcf90 -lxc" | # |
| #with_libxml2="/data/shared/apps/abinit/10.6.3/tmp/fb" | |
| with_hdf5="/data/shared/apps/abinit/10.6.3/libs" | with_hdf5="/data/shared/apps/abinit/10.6.3/libs" |
| #HDF5_CPPFLAGS="-I/data/shared/apps/abinit/libs/include" | # |
| with_netcdf_fortran="/data/shared/apps/abinit/10.6.3/libs" | with_netcdf_fortran="/data/shared/apps/abinit/10.6.3/libs" |
| with_netcdf_c="/data/shared/apps/abinit/10.6.3/libs" | with_netcdf_c="/data/shared/apps/abinit/10.6.3/libs" |
| | # |
| | with_xmlf90="/data/shared/apps/abinit/10.6.3/xmlf90-1.6.3/build" |
| | # |
| | XMLF90_LIBS="-L/data/shared/apps/abinit/10.6.3/xmlf90-1.6.3/build/lib64 -lxmlf90" |
| | # |
| | XMLF90_FCFLAGS="-I/data/shared/apps/abinit/10.6.3/xmlf90-1.6.3/build/include/xmlf90/Intel-2021.0.0.20231010" |
| | # |
| | with_libpsml="/data/shared/apps/abinit/10.6.3/libpsml-2.1.0/build" |
| | LIBPSML_FCFLAGS="-I/data/shared/apps/abinit/10.6.3/libpsml-2.1.0/build/include/libpsml/Intel-2021.0.0.20231010" |
| | LIBPSML_LIBS="-L/data/shared/apps/abinit/10.6.3/libpsml-2.1.0/build/lib64 -lpsml" |
| | # |
| with_wannier90="/data/shared/apps/abinit/10.6.3/libs" | with_wannier90="/data/shared/apps/abinit/10.6.3/libs" |
| WANNIER90_LIBS="-L/data/shared/apps/abinit/10.6.3/libs/libi -lwannier -qmkl=sequential" | WANNIER90_LIBS="-L/data/shared/apps/abinit/10.6.3/libs/libi -lwannier -qmkl=sequential" |
| | # |
| with_python_includes="-I/home/bbruzzo/.local/share/mamba/envs/myenv/include/python3.10" | with_python_includes="-I/home/bbruzzo/.local/share/mamba/envs/myenv/include/python3.10" |
| with_python_libs="-L/home/bbruzzo/.local/share/mamba/envs/myenv/lib -lpython3.10" | with_python_libs="-L/home/bbruzzo/.local/share/mamba/envs/myenv/lib -lpython3.10" |
| PYTHON_CFLAGS="-O2" | PYTHON_CFLAGS="-O2" |
| PYTHON_LDFLAGS="-L/home/bbruzzo/.local/share/mamba/envs/myenv/lib -lpython3.10" | PYTHON_LDFLAGS="-L/home/bbruzzo/.local/share/mamba/envs/myenv/lib -lpython3.10" |
| | |
| </code> | </code> |
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