Compilation and Installation

Procedure

1. Use PuTTY to log in to the server as the root user.
2. Go to the installation directory of the main program.

   cd /path/to/nwchem

3. Decompress the installation package.

   tar -xvf nwchem-6.8.1-release.tar.gz

4. Modify the configuration file.

   cp ga-5.6.5.tar.gz nwchem-6.8.1-release/src/tools

5. Go to the directory generated after the decompression.

   cd nwchem-6.8.1-release/src

6. Set the environment variables.

   export NWCHEM_TOP=/path/to/nwchem/nwchem-6.8.1-release
   export LARGE_FILES=TRUE
   export NWCHEM_TARGET=LINUX64
   export NWCHEM_MODULES=all
   export ARMCI_NETWORK=MPI-PR
   export USE_MPI=y
   export USE_MPIF=y
   export USE_MPIF4=y
   export USE_INTERNALBLAS=y
   export TCE_CUDA=y
   export CUDA_LIBS="-L/usr/local/cuda/lib64 -lcudart -lcublas"
   export CUDA_FLAGS="-arch sm_80"
   export CUDA_INCLUDE="-I. -I/usr/local/cuda/include"
   export CUDA=nvcc

7. Perform the compilation and installation.

   make nwchem_config
   make

8. Check whether an executable file is generated.

   ls -l /path/to/nwchem/nwchem-6.8.1-release/bin/LINUX64/nwchem

   If the following information is displayed, the installation is successful.

   

9. Set the environment variables.

   export PATH=/path/to/nwchem/nwchem-6.8.1-release/bin/LINUX64:$PATH