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sharc-md / sharc

The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.
https://www.sharc-md.org
GNU General Public License v3.0
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Internal compiler error when installing pysharc #51

Closed eqmao closed 1 year ago

eqmao commented 1 year ago

Hi Dear Developers,

I was trying to install pysharc, I have the prerequisite packages installed via anaconda3 as the manual instructed, and the makefile under sharc/source, sharc/pysharc, and sharc/pysharc/netcdf remain with their default settings. So when I tried to issue the command 'make' inside sharc/pysharc, I got this error message:

make[1]: Entering directory '/home/user/env/sharc/source' Updating "build_info.inc" gfortran -DPYSHARC -O3 -fPIC -g -ffree-line-length-none -c definitions.F90 gfortran -O3 -fPIC -g -ffree-line-length-none -c matrix.f90 gfortran -O3 -fPIC -g -ffree-line-length-none -c string.f90 gfortran -O3 -fPIC -g -ffree-line-length-none -c input_list.f90 gfortran -O3 -fPIC -g -ffree-line-length-none -c misc.f90 gfortran -O3 -fPIC -g -ffree-line-length-none -c output.f90 gfortran -O3 -fPIC -g -ffree-line-length-none -c decoherence_afssh.f90 gfortran -O3 -fPIC -g -ffree-line-length-none -c decoherence_dom.f90 init2.c:52: MPFR assertion failed: p >= 2 && p <= ((mpfr_prec_t)((mpfr_uprec_t)(~(mpfr_uprec_t)0)>>1)) during GIMPLE pass: fre decoherence_dom.f90:64:0:

use definitions

internal compiler error: Aborted Please submit a full bug report, with preprocessed source if appropriate. See http://bugzilla.redhat.com/bugzilla for instructions. make[1]: [Makefile:307: decoherence_dom.o] Error 1 make[1]: Leaving directory '/home/user/env/sharc/source' make: [Makefile:46: lib/libsharc.so] Error 2

The version of my GNU Fortran compiler is 8.5.0 and my operating system is RHEL 8.0. Any help or suggestions would be greatly appreciated, thank you.

eqmao commented 1 year ago

In addition, it doesn't matter if I do 'make' or 'make install' in sharc/pysharc, or if I changed USE_PYSHARC := false and do the same command in sharc/source, I'm getting the same error at the same place.

maisebastian commented 1 year ago

This seems to be a problem with your gfortran compiler. This error does not appear if I try to compile SHARC, even with gfortran 8.5. I recommend that you try to use a different version of gfortran, e.g., the one provided by Anaconda, or ifort.