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  • the way build.mrcc was invoked
  • the output of build.mrcc
  • compiler version (for example: ifort -V, gfortran -v)
  • blas/lapack versions
  • as well as gcc and glibc versions

as well as the value of the relevant environmental variables, such OMP_NUM_THREADS, etc.

This information helps us a lot when figuring out what is going on with your compilation :)

Error: LibXC libraries not found in ./lib or ./lib64

  • mhvg1994
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14 hours 2 minutes ago - 13 hours 58 minutes ago #1655 by mhvg1994
Error: LibXC libraries not found in ./lib or ./lib64 was created by mhvg1994
I've been trying to compile MRCC on my HPC using GNU compilers (unfortunately, in order to interface with CFOUR, I need to use the foss compiler set, installed with easybuild). I have installed the libxc libraries in a build directory which I placed in the folder with all the MRCC source code (so, it's in /home/granem94/mrcc/mrcc-26.1.3/build), which is where I'm also trying to direct MRCC to compile to.

For some reason, however, when I try to compile MRCC, I keep getting the error message:
Error: LibXC libraries not found in ./lib or ./lib64

The command I am using to install MRCC is:
./build.mrcc GNU -pOMP -pMPI=OpenMPI -llibxc -L /home/granem94/mrcc/mrcc-26.1.3/build -f/home/granem94/mrcc/mrcc-26.1.3/build

My understanding is that this command should be directing MRCC to the libxc libraries. I have also tried:
./build.mrcc GNU -pOMP -pMPI=OpenMPI -L /home/granem94/mrcc/mrcc-26.1.3/build -llibxc -f/home/granem94/mrcc/mrcc-26.1.3/build
./build.mrcc GNU -pOMP -pMPI=OpenMPI -llibxc -L  /home/granem94/mrcc/mrcc-26.1.3/build -f/home/granem94/mrcc/mrcc-26.1.3/build

I also tried installing it from the build directory itself:
../build.mrcc GNU -pOMP -pMPI=OpenMPI -llibxc -f/home/granem94/mrcc/mrcc-26.1.3/build

This last command actually works, but as a consequence the build process is not finding the functions f_getxclib and f_GNU, and so the build fails anyway.

Does anyone know what the problem might be? Why isn't the -L option working?
Last edit: 13 hours 58 minutes ago by mhvg1994.

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