search

RMGDFT / rmgdft

RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density functional theory and uses a real space basis and pseudopotentials.
GNU General Public License v2.0
47 stars 11 forks source link

Building RMG on summit at ORNL #10

Closed elbriggs closed 1 year ago

elbriggs commented 5 years ago

If you don't already have the source you can obtain it using

git clone https://github.com/RMGDFT/rmgdft.git

cd to the top level directory (rmgdft)

Set some environment variables and load the correct module stack

export FC=/sw/summit/gcc/6.4.0/bin/gfortran export CC=/sw/summit/gcc/6.4.0/bin/gcc export CXX=/sw/summit/gcc/6.4.0/bin/g++ module load gcc/6.4.0 module load boost module load essl module load cuda module load fftw module load cmake/3.9.2

make a build subdirectory and cd into it mkdir build cd build

configure the build with the following cmake command cmake -DRMG_GPU_ENABLED=1 -DBLAS_blas_LIBRARY=/sw/summit/essl/6.1.0-2/essl/6.1/lib64/libessl.so ..

Create the rmg-gpu binary make -j32 rmg-gpu

elbriggs commented 5 years ago

The recommended procedure on Summit has been changed. If you don't already have the source you can obtain it by.

git clone https://github.com/RMGDFT/rmgdft.git then execute the following commands cd rmgdft mkdir build cd build export FC=/sw/summit/gcc/6.4.0/bin/gfortran export CC=/sw/summit/gcc/6.4.0/bin/gcc export CXX=/sw/summit/gcc/6.4.0/bin/g++ module load gcc/6.4.0 module load boost module load essl module load cuda module load fftw module load cmake/3.14.2 export BLA_VENDOR=IBMESSL cmake -DRMG_GPU_ENABLED=1 -DBLAS_blas_LIBRARY=/sw/summit/essl/6.1.0-2/essl/6.1/lib64/libessl.so .. make -j32 rmg-gpu

elbriggs commented 5 years ago

The recommended procedure on Summit has been changed. If you don't already have the source you can obtain it by.

git clone https://github.com/RMGDFT/rmgdft.git then execute the following commands cd rmgdft mkdir build cd build export FC=/sw/summit/gcc/6.4.0/bin/gfortran export CC=/sw/summit/gcc/6.4.0/bin/gcc export CXX=/sw/summit/gcc/6.4.0/bin/g++ module load gcc/6.4.0 module load boost module load essl module load cuda module load fftw module load hdf5/1.8.18 module load cmake/3.14.2 export BLA_VENDOR=IBMESSL cmake -DRMG_GPU_ENABLED=1 -DBLAS_blas_LIBRARY=/sw/summit/essl/6.1.0-2/essl/6.1/lib64/libessl.so .. make -j32 rmg-gpu

If the make fails the first time try it again. Still trying to track down why this occurs.

elbriggs commented 5 years ago

The recommended procedure on Summit has been changed. If you don't already have the source you can obtain it by.

git clone https://github.com/RMGDFT/rmgdft.git then execute the following commands cd rmgdft mkdir build cd build export FC=/sw/summit/gcc/6.4.0/bin/gfortran export CC=/sw/summit/gcc/6.4.0/bin/gcc export CXX=/sw/summit/gcc/6.4.0/bin/g++ module load gcc/6.4.0 module load boost module load essl module load cuda module load fftw module load hdf5 module load cmake/3.14.2 export BLA_VENDOR=IBMESSL cmake -DRMG_GPU_ENABLED=1 -DBLAS_blas_LIBRARY=/sw/summit/essl/6.1.0-2/essl/6.1/lib64/libessl.so .. make -j32 rmg-gpu

elbriggs commented 3 years ago

The recommended procedure on Summit has been changed. If you don't already have the source you can obtain it by.

git clone https://github.com/RMGDFT/rmgdft.git then execute the following commands cd rmgdft mkdir build cd build

export FC=/sw/summit/gcc/7.4.0/bin/gfortran export CC=/sw/summit/gcc/7.4.0/bin/gcc export CXX=/sw/summit/gcc/7.4.0/bin/g++ export BLA_VENDOR=IBMESSL module load gcc/7.4.0 module load boost module load essl module load cuda module load fftw module load hdf5 module load cmake/3.18.1 module load bzip2 cmake -DRMG_CUDA_ENABLED=1 -DBLAS_blas_LIBRARY=/sw/summit/essl/6.1.0-2/essl/6.1/lib64/libessl.so .. make -j32 rmg-gpu

elbriggs commented 3 years ago

The recommended procedure on Summit has been changed. If you don't already have the source you can obtain it by.

git clone https://github.com/RMGDFT/rmgdft.git then execute the following commands cd rmgdft mkdir build cd build

export FC=/sw/summit/gcc/9.1.0-alpha+20190716/bin/gfortran export CC=/sw/summit/gcc/9.1.0-alpha+20190716/bin/gcc export CXX=/sw/summit/gcc/9.1.0-alpha+20190716/bin/g++ export BLA_VENDOR=OpenBLAS module load gcc module load boost module load openblas/0.3.15-omp module load cuda/11.0.3 module load fftw module load hdf5 module load cmake/3.20.2 module load bzip2 cmake -DRMG_CUDA_ENABLED=1 .. make -j16 rmg-gpu

dblinger commented 2 years ago

Dear Emil,

These instructions produce compile-time errors for the current version (commit ca6fd739b73ac678cfbe5ed289fa657b18bab2f0) on Summit. I can confirm they worked as recently as commit 351e60fc81d5025f4e31cd76abd8a35acf91cf19.

Thanks, and best, David

elbriggs commented 2 years ago

Thanks for letting me know David. Fixed in latest commit to master. Regards Emil