VASP CPU AOCL compilation

Steps:

Prerequisites:

sudo apt update
sudo apt upgrade
sudo apt-get install build-essential cmake cmake-curses-gui libopenmpi-dev openmpi-bin libfftw3-dev
sudo apt install python3-pip
pip3 install Pygments

1) Compile AOCC

Download the newest version from https://www.amd.com/en/developer/aocc.html#downloads, then compile with:

tar xvf aocc-compiler-4.1.0.tar
cd aocc-compiler-4.1.0
./install.sh

The compilers can be temporarily set with:

source /home/lebedmi2/SOFTWARE/AOCC/setenv_AOCC.sh

Check if there are no major errors with the following script:

source /home/lebedmi2/SOFTWARE/AOCC/setenv_AOCC.sh
./AOCC-prerequisites-check.sh

I needed to solve one error with (suggested by the runned script):

sudo ln -s /lib/x86_64-linux-gnu/libtinfo.so.6 /lib/x86_64-linux-gnu/libtinfo.so.5

Check if clang compiler is successfully loaded:

which clang
clang -v

2) Compile AOCL

tar xvf aocl-linux-aocc-4.1.0.tar.gz
mkdir build
cd aocl-linux-aocc-4.1.0
./install.sh -t /home/lebedmi2/SOFTWARE/AOCL/build

Setup AOCL environment by executing the below command

source /home/lebedmi2/SOFTWARE/AOCL/build/4.1.0/aocc/amd-libs.cfg

3) OpenMPI compiled with AOCC

Download OpenMPI (use wget command or download from here https://www.open-mpi.org/software/ompi/v5.0/) and compile:

wget https://download.open-mpi.org/release/open-mpi/v5.0/openmpi-5.0.0.tar.gz
mkdir OpenMPI_AOCC
tar xvzf openmpi-5.0.0.tar.gz -C OpenMPI_AOCC
cd OpenMPI_AOCC/openmpi-5.0.0
mkdir build
./configure CC=clang CXX=clang++ FC=flang F77=flang OMPI_CC=clang OMPI_CXX=clang++ OMPI_FC=flang OMPI_F77=flang --prefix=/home/lebedmi2/SOFTWARE/OpenMPI/OpenMPI_AOCC/openmpi-5.0.0/build
make install -j

Activate it (either write the following into the last line of bashrc for permanent activation or write it directly into the console for temporally activation):

export PATH=/home/lebedmi2/SOFTWARE/OpenMPI/OpenMPI_AOCC/openmpi-5.0.0/build/bin:$PATH
export LD_LIBRARY_PATH=/home/lebedmi2/SOFTWARE/OpenMPI/OpenMPI_AOCC/openmpi-5.0.0/build/lib:$LD_LIBRARY_PATH

Note: On Native Ubuntu, I needed to solve the following error by:

 sudo apt install g++-12

checking if C and C++ are link compatible... no
**********************************************************************
* It appears that your C++ compiler is unable to link against object
* files created by your C compiler.  This generally indicates either
* a conflict between the options specified in CFLAGS and CXXFLAGS
* or a problem with the local compiler installation.  More
* information (including exactly what command was given to the
* compilers and what error resulted when the commands were executed) is
* available in the config.log file in this directory.
**********************************************************************
configure: error: C and C++ compilers are not link compatible.  Can not continue.

4) HDF5 compiled with AOCC

mkdir HDF5_aocc
cd HDF5_aocc

Install ZLIB:

sudo apt install zlib1g

Download into HDF5_Intel folder the newest version of HDF5 from https://www.hdfgroup.org/downloads/hdf5/source-code/# , extract it, and create a new folder called ‚build‘ into which the compilation will be made. 

tar xvzf hdf5-1.14.4-2.tar.gz
cd hdf5-1.14.4-2/
mkdir build

 Configurate HDF5 with compilers from oneAPI:

CC=clang CXX=clang++ ./configure --prefix=/home/lebedmi2/SOFTWARE/TEST_New_HDF5/HDF5_aocc/hdf5-1.14.4-2/build --enable-fortran --enable-cxx --enable-shared 

 Then build and install it:

make -j
make install -j

 Before compiling VASP or running the simulations with this version, make sure to either permanently or temporally export HDF5 directory to system variables:

export PATH=/home/lebedmi2/SOFTWARE/TEST_New_HDF5/HDF5_aocc/hdf5-1.14.4-2/build/bin:$PATH
export LD_LIBRARY_PATH=/home/lebedmi2/SOFTWARE/TEST_New_HDF5/HDF5_aocc/hdf5-1.14.4-2/build/lib:$LD_LIBRARY_PATH

 OLDER VERSION of HDF5 with Cmake:

Create a new folder where HDF5 will be compiled:

mkdir HDF5_AOCC_compiler
cd HDF5_AOCC_compiler

Download into this folder Cmake version of HDF5 from https://www.hdfgroup.org/downloads/hdf5/source-code/#:

tar xvzf CMake-hdf5-1.14.3.tar.gz
cd CMake-hdf5-1.14.3/

Compile LIBAEC and ZLib downloaded with HDF5:

tar xvzf LIBAEC.tar.gz
tar xvzf ZLib.tar.gz
cd libaec-v1.0.6
mkdir build
cd build
cmake ..
sudo make install
cd ..
cd ..
cd zlib-1.3
mkdir build
cd build
cmake ..
sudo make install

Add libsz.so to path:

export LD_LIBRARY_PATH=/usr/local/lib:$LD_LIBRARY_PATH

cd ..
cd ..

Copy hdf5-1.14.3 source to the HDF5_AOCC_compiler dir:

cp -r hdf5-1.14.3/ ..

In HDF5_GCC_compiler dir, make a new directory called “myhdfstuff”. Without this called folder, compilation is problematic:

cd ..
mkdir myhdfstuff

Copy the source files in hdf5-1.14.3 to myhdfstuff:

cp -r hdf5-1.14.3/ myhdfstuff/

Build HDF5 (flang should be automatically switch on as well when switching to clang):

cd myhdfstuff
mkdir build
cd build
cmake -G "Unix Makefiles" -DBUILD_SHARED_LIBS:BOOL=ON -DHDF5_BUILD_FORTRAN=YES -DHDF5_BUILD_TOOLS:BOOL=ON -DCMAKE_C_COMPILER=clang ../hdf5-1.14.3  
cmake --build . --config Release -j12
cpack -C Release CPackConfig.cmake
./HDF5-1.14.3-Linux.sh 

Scroll down with enter, accept license with “y”, and write “n” to have it installed in the build directory.
Activate it (either write the following into the last line of bashrc for permanent activation or write it directly into the console for temporally activation):

export PATH=/home/lebedmi2/SOFTWARE/HDF5_GCC_compiler/myhdfstuff/build/HDF_Group/HDF5/1.14.3:$PATH
export LD_LIBRARY_PATH=/home/lebedmi/SOFTWARE/HDF5_GCC_compiler/myhdfstuff/build/HDF_Group/HDF5/1.14.3/lib:$LD_LIBRARY_PATH

Note: HDF5 must be compiled with the same compiler as VASP. For example, when using VASP compiled with NVIDIA HPC sdk, nvc compiler for HDF5 is required. On the other hand when using GNU for VASP, HDF5 must be compiled with gcc as well.