fangohr / octopus-in-spack

Develop Octopus in spack (software packaging)
BSD 3-Clause "New" or "Revised" License
3 stars 4 forks source link

Elpa is not being pickedup #66

Open iamashwin99 opened 1 year ago

iamashwin99 commented 1 year ago

Here is the stdout of octopus from spack :

Version                : 12.1
Commit                 :
Build time             : Mon Feb 27 21:57:54 CET 2023
Configuration options  : maxdim3 openmp mpi sse2 avx libxc5 libxc_fxc
Optional libraries     : cgal metis netcdf parmetis pfft nlopt
Architecture           : x86_64
C compiler             : /opt_mpsd/linux-debian11/dev-23a/sandybridge/spack/opt/spack/linux-debian11-sandybridge/gcc-11.3.0/openmpi-4.1.4-4lehnqllo3r6t45ix2wrdcew6lfwsdgw/bin/mpicc (/opt_mpsd/linux-debian11/dev-23a/sandybridge/spack/lib/spack/env/gcc/gcc)
C compiler flags       : -g -O2
C++ compiler           : /opt_mpsd/linux-debian11/dev-23a/sandybridge/spack/lib/spack/env/gcc/g++
C++ compiler flags     : -g -O2
Fortran compiler       : /opt_mpsd/linux-debian11/dev-23a/sandybridge/spack/opt/spack/linux-debian11-sandybridge/gcc-11.3.0/openmpi-4.1.4-4lehnqllo3r6t45ix2wrdcew6lfwsdgw/bin/mpif90 (/opt_mpsd/linux-debian11/dev-23a/sandybridge/spack/lib/spack/env/gcc/gfor
Fortran compiler flags : -O2 -ffree-line-length-none -fallow-argument-mismatch -fallow-invalid-boz -fopenmp

when installed with the spec:

octopus@12.1%gcc@11.3.0+mpi+netcdf+parmetis+arpack+cgal+pfft+python+likwid+libyaml+elpa+nlopt \
   ^parmetis@4.0.3 \
   ^cgal@5.0.3 \
   ^pfft@1.0.8-alpha \
   ^elpa@2021.11.001 \
   ^nlopt@2.7.0 \
   ^openmpi@4.1.4~cuda fabrics=ucx schedulers=slurm \
   ^ucx@1.13.1+cma~cuda+dc+dm~gdrcopy+ib_hw_tm+knem+mlx5_dv+rc+rdmacm+thread_multiple+ud+verbs+vfs~xpmem \
   ^netlib-scalapack@2.1.0 \
   ^fftw@3.3.10+openmp \
   ^hdf5@1.12.2+fortran
iamashwin99 commented 1 year ago

Need to check that cgal picked up is from within spack and not from debian ( as was the case with Hennings experiment )