Hi all, I recently compiled the siesta master branch using cmake. It is running fine in serial, but there is a problem when running with parallel:
... dipole: A dipole layer will be introduced in the vacuum dipole: region to compensate the system dipole Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 -0.000000 eV/Ang/e Intel MKL FATAL ERROR: Cannot load symbol MKLMPI_Get_wrappers. Intel MKL FATAL ERROR: Cannot load symbol MKLMPI_Get_wrappers. Intel MKL FATAL ERROR: Cannot load symbol MKLMPI_Get_wrappers. Intel MKL FATAL ERROR: Cannot load symbol MKLMPI_Get_wrappers. Intel MKL FATAL ERROR: Cannot load symbol MKLMPI_Get_wrappers. Intel MKL FATAL ERROR: Cannot load symbol MKLMPI_Get_wrappers. Intel MKL FATAL ERROR: Cannot load symbol MKLMPI_Get_wrappers. Intel MKL FATAL ERROR: Cannot load symbol MKLMPI_Get_wrappers. Intel MKL FATAL ERROR: Cannot load symbol MKLMPI_Get_wrappers. Intel MKL FATAL ERROR: Cannot load symbol MKLMPI_Get_wrappers. The error gets printed once by each core. I'm not sure if this is an error introduced due to incorrect linking when compiling (the compilation went quite smoothly), or it is just an error from running the code incorrectly. When I run the code, I have module load intel/23.0.0-fasrc01 intel-mkl/23.0.0-fasrc01 openmpi/4.1.4-fasrc01 export LD_LIBRARY_PATH=/path/to/siesta/Docs/build/lib:$LD_LIBRARY_PATH in my submission script, and am running with mpirun -np $numtasks siesta ... I compiled with cmake using the following options: module load intel/23.0.0-fasrc01 intel-mkl/23.0.0-fasrc01 openmpi/4.1.4-fasrc01 # Point to libraries LIBXC_ROOT=/path/to/lib/libs-libxc GRIDXC_ROOT=/path/to/siesta/External/libgridxc XMLF90_ROOT=/path/to/siesta/External/xmlf90 PSML_ROOT=/path/to/siesta/External/libpsml LIBFDF_ROOT=/path/to/siesta/External/libfdf ### MKL STUFF ### MKLPATH=${MKLROOT}/lib/intel64 SCALAPACK=${MKLPATH}/libmkl_scalapack_lp64.a BLACS=${MKLPATH}/libmkl_blacs_openmpi_lp64.a LAPACK=${MKLPATH}/libmkl_lapack95_lp64.a cmake -S. -Bbuild \ -DCMAKE_INSTALL_PREFIX=/path/to/siesta/siesta/build \ -DCMAKE_PREFIX_PATH="$XMLF90_ROOT;$PSML_ROOT;$GRIDXC_ROOT;$LIBXC_ROOT;$LIBFDF_ROOT" \ -DSCALAPACK_LIBRARY="-lmkl_scalapack_lp64;$BLACS" \ -DWITH_LIBXC=ON \ -DWITH_LUA=OFF -DWITH_FLOOK=OFF \ -DLAPACK_LIBRARY="$LAPACK" \ -DLIBFDF_FIND_METHOD=source \ -DLIBFDF_SOURCE_DIR=/path/to/siesta/External/libfdf \ -DNetCDF_ROOT=/path/to/siesta/Docs/build \ Can anyone advise? Thanks, Daniel Bennettt
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)