Compiling NAMD with PyTorch

[AbdAmmar]

Hello,

I am trying to compile NAMD with PyTorch by following the steps described in this pull request #570.

After running the following command:
./update-colvars-code.sh /softs/sources/colvars/colvars-pytorch/NAMD_3.0.1_Source

The config script in NAMD_3.0.1_Source still does not recognize the --with-colvars-torch option when I try:

./config Linux-x86_64-g++ --charm-arch multicore-linux-x86_64 --with-colvars-torch --torch-prefix /softs/sources/colvars/colvars-pytorch/libtorch

I am using a clone of the Colvars repository (master branch) from yesterday and the source code of NAMD version 3.0.1.

Am I missing a step, or is there a known issue with this configuration? Any guidance would be appreciated!

Thank you.

[HanatoK]

Hi,

For NAMD 3.0.1, I think that after #766 is merged, you can patch the NAMD build files in NAMD_3.0.1_Source by

patch -Np1 -i <colvars_source_dir>/namd/Makefile.patch
patch -Np1 -i <colvars_source_dir>/namd/config.patch

<colvars_source_dir> is the directory of where you clone this repo. Alternatively, you can just change -DTORCH to -DCOLVARS_TORCH in config.patch yourself and patch the two files and build NAMD again with the --with-colvars-torch --torch-prefix options.

We are trying to integrate these patches in NAMD's source and have opened a merge request for NAMD in https://gitlab.com/tcbgUIUC/namd/-/merge_requests/378, and after that merge request is accepted you will not need patching Makefile and config manually anymore in NAMD 3.1.

[giacomofiorin]

@AbdAmmar PR #766 is now merged.