Hello,

I am trying to compile the most recent free version of CHARMM on the NERSC cluster. I am using the perlmutter cluster which (for now) uses only GPUs. I installed OpenMM 7.7 using a conda install. During the configure of the free CHARMM code, I can now point to the plugins from the conda install. There are all these wonderful newer versions of the cuda toolkits available: cudatoolkit/11.0, cudatoolkit/11.2, cudatoolkit/11.5.

No matter what I try, this is the error I am getting:

OpenMMFortranModule.f90:4527:13:

Error: Unclassifiable statement at (1)
OpenMMFortranModule.f90:5619:61:

Error: Symbol 'result' at (1) has no IMPLICIT type
OpenMMFortranModule.f90:5624:60:

Error: Symbol 'count' at (1) has no IMPLICIT type
OpenMMFortranModule.f90:4524:59:

Error: Symbol 'result' at (1) has no IMPLICIT type
OpenMMGBSWFortranModule.f90:22:9:

Fatal Error: Cannot open module file 'openmm.mod' for reading at (1): No such file or directory
compilation terminated.
make[2]: *** [CMakeFiles/charmm_fortran.dir/build.make:9419: CMakeFiles/charmm_fortran.dir/openmm_api.F90.o] Error 1
make[1]: *** [CMakeFiles/Makefile2:227: CMakeFiles/charmm_fortran.dir/all] Error 2
make: *** [Makefile:136: all] Error 2

Comments:

1.There is nothing wrong with the code. The compiler doesn't know what it's talking about! Help! Help!
2. I am frustrated by this. I think it has something to do with the CRAY setup.
3. One might ask the following: well, you successfully installed OpenMM 7.7, and the GPU code works really well, why are you playing around trying to compile the mostly Fortran and C code? I want to have a sense of continuity, and I like CHARMM.
4.As I stated above, I used conda to install OpenMM 7.7. I think the conda concept is completely antithetical to the idea of using the Linux operating system or any Unix operating system. After conda installation (via Anaconda), I find that it interferes with commands and software involving python. Python commands are routed through bash or csh to the anaconda directory which is really a parallel operating system to the Linux operating system. My Linux debian operating system has python 11 installed, but this is what I get with anaconda installed:

/home/rossi/anaconda3/lib/python3.7/__pycache__/rlcompleter.cpython-37.pyc matches /home/rossi/anaconda3/lib/python3.7/rlcompleter.py

that is a lower level of python than I expected. Yeah, I know I can comment the lines in the .bashrc shell, but really I am older now and sometimes forget.

No one can serve two operating systems, nor can one expect two versions of python.

Regards,

Angelo