module load gcc/10.2.0-bz186
source /projects/f_rcr78_1/HSD/soft/cuda_env11.3
wait
module load gcc/10.2.0/openmpi/4.0.5-bz186
module load openblas/0.2.20-gc563
module load lapack/3.9.0-bz186
module load intel_mkl/18.0.5

#using libtorch 
#another way is to use pytorch instead of libtorch but that was causing issues in installation for me

../../../../cmake_3.24/bin/cmake -C ../cmake/presets/nolib.cmake  -DCMAKE_C_COMPILER=/projects/community/gcc/10.2.0/openmpi/4.0.5/bz186/bin/mpicc -DCMAKE_CXX_COMPILER=/projects/community/gcc/10.2.0/openmpi/4.0.5/bz186/bin/mpicxx  -DCMAKE_PREFIX_PATH=/projects/f_rcr78_1/HSD/soft/libtorch_cu113/libtorch -D BUILD_MPI=yes -D BUILD_OMP=yes -D BUILD_SHARED_LIBS=yes -D PKG_USER-OMP=yes -D PKG_KSPACE=yes -D PKG_MOLECULE=yes -D PKG_RIGID=yes -D PKG_MISC=yes -D PKG_USER-COLVARS=yes -D PKG_MANYBODY=yes -D PKG_USER-CGSDK=yes -D PKG_ELECTRODE=on -D PKG_PLUGIN=ON -D PKG_EXTRA-DUMP=ON -D PKG_EXTRA-FIX=ON -D PKG_EXTRA-COMPUTE=ON ../cmake 

