PCMSolver / pcmsolver

An API for the Polarizable Continuum Model
http://pcmsolver.readthedocs.io/
GNU Lesser General Public License v3.0
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python-pip3 conflict with PCMSolver used by DIRAC #192

Open breengles opened 3 years ago

breengles commented 3 years ago

Recently, I faced problem with compilation DIRAC program which uses PCMSolver as an external program on ubuntu20.04-like system with ifort (tried versions of 2019 and 2020 year) as fortran compiler. I should notice that this problem is not the case for gfortran. For clean system everything works well until I install pip3 via apt but if I use conda everything is fine. At this point, gnumake throw the following error at configuration step: /usr/bin/ld: libVerifyFortran.a(VerifyFortran.f.o): relocation R_X86_64_32 against '.rodata' can not be used when making a PIE object; recompile with -fPIE. Moreover, if I compile DIRAC without PCMSolver I do not receive any error during configuration steps.

Expected Behavior

Successful configuration via gnumake for ifort

Current Behavior

Error: /usr/bin/ld: libVerifyFortran.a(VerifyFortran.f.o): relocation R_X86_64_32 against '.rodata' can not be used when making a PIE object; recompile with -fPIE at the PCMSolver configuration step right after downloading.

Possible Solution

I have found that even if I uninstall python3-pip from my system problem still exists. Nevertheless, if I reinstall gcc, g++ or gfortran after that everything becomes as supposed to be, I guess this is due to updating some links(?)

#

Steps to Reproduce (for bugs)

I do not if this in some sense common issue, but I always reproduce this problem following these steps from clean installation of ubuntu20.04-like system

  1. install g++, gfortran via apt
  2. install ifort of version of 2019 (last update) or 2020 (update 4) year
  3. install python3-pip via apt
  4. setup DIRAC with ifort: ./setup --fc=ifort
  5. run make from build directory

Your Environment

compiler version
gcc (Ubuntu 9.3.0-17ubuntu1~20.04) 9.3.0
g++ (Ubuntu 9.3.0-17ubuntu1~20.04) 9.3.0
gfortran (Ubuntu 9.3.0-17ubuntu1~20.04) 9.3.0
ifort 19.0.5.281 20190815
python2 2.7.18
python3 3.8.5
pip3 20.0.2 from /usr/lib/python3/dist-packages/pip (python 3.8)
conda 4.9.2

Also here is folders with logs. pcmsolver_ifort_logs.zip

If any additional info I could provide I will be happy to help