Compiling and Installing DL_POLY
- Use PuTTY to log in to the server as the root user.
- Run the following command to decompress the DL_POLY installation package:
tar -xzf dl_poly-RELEASE-1-10.tar.gz
- Run the following command to switch to the directory generated after decompression:
cd dl_poly-RELEASE-1-10/source
- Run the following command to copy the Makefile file:
cp ../build/MakePAR ./Makefile
- Run the following command to modify the Makefile file:
- Open Makefile.
vim Makefile
- Press i to enter the insert mode and change the content in line 65 to the following:
FC=mpif90 FFLAGS="-c -O3 -march=armv8.2-a -mtune=tsv110" \
- Press Esc, type :wq!, and press Enter to save the changes and exit.
- Open Makefile.
- Run the following command to perform compilation and installation:
make dlpoly
- Run the following command to set the DL_POLY environment variable:
export PATH=/path/to/DL_POLY/dl_poly-RELEASE-1-10/execute:$PATH
- Run the following command to check whether DL_POLY is installed successfully:
which DLPOLY.X
If the following information is displayed, the installation is successful:
/path/to/DL_POLY/dl_poly-RELEASE-1-10/execute/DLPOLY.X
Parent topic: DL_POLY 1.10 Porting Guide (CentOS 7.6)