I succeed in compiling the serial and MPI enabled version of CHARMM c41b2 (nearly) out of the box on behalf of the GNU Compiler collection.
Instead, I am having serious trouble compiling the GPU accelerated version:
Nvcc succeeds building all requested CUDA Kernels. However, the succeeding compilation of the CHARMM code itself fails somehow.
Gfortran complains about missing variable definitions cause of precompiler macro definitions being not set. Finally, gfortran throws strange
"Unclassifiable statement at (1)" error during the compilation of the file enbonda_cff.F90 (which results from preprocessed source of enbonda_cff.src)
as soon as the macro KEY_FLUCQ is set.
Is the GPU enabled version of CHARMM supposed to compile on behalf of gcc/gfortran?
Thanks for your support and attention