Installation on NERSC Perlmutter
Weak-coupling Many-Body Perturbation theory solver
Setup Build Environment
Code has been tested for the following NERSC programming environments:
PrgEnv-gnu/8.5.0PrgEnv-intel/8.5.0PrgEnv-aocc/8.5.0PrgEnv-cray/8.5.0
Load an environment by calling
module load PrgEnv-gnu/8.5.0
Load third-party libraries
module load cray-hdf5 eigen cmake
Download and build the Many-Body Perturbation theory solver
git clone https://github.com/Green-Phys/green-mbpt
mkdir build
cd build
cmake -DCMAKE_BUILD_TYPE=Release ../green-mbpt
make -j 4 && make test
git clone https://github.com/Green-Phys/green-mbpt
mkdir build
cd build
cmake ../green-mbpt -DCMAKE_BUILD_TYPE=Release -DCUSTOM_KERNEL=GPU_KERNEL \
-DGREEN_KERNEL_URL="https://github.com/Green-Phys/green-gpu" \
-DGREEN_CUSTOM_KERNEL_LIB="GREEN::GPU" \
-DGREEN_CUSTOM_KERNEL_ENUM=GPU \
-DGREEN_CUSTOM_KERNEL_HEADER=\<green/gpu/gpu_factory.h\>
make -j 4 && ctest -j 1
Job script example
#!/bin/bash
#SBATCH -N <Number of nodes>
#SBATCH -C cpu
#SBATCH -q <QOS>
#SBATCH -J <Job name>
#SBATCH -A <Account>
#SBATCH -t 0:30:0
# OpenMP settings:
export OMP_NUM_THREADS=1
export OMP_PLACES=threads
export OMP_PROC_BIND=spread
export HDF5_USE_FILE_LOCKING=FALSE
#run the application:
srun -n 64 <build directory>/mbpt.exe --grid_file ir/1e4.h5 \
--beta 100 \
--scf_type GW \
--itermax=1 \
--results_file Si.h5 \
--jobs SC
#!/bin/bash
#SBATCH -N <Number of nodes>
#SBATCH -C gpu
#SBATCH -q <QOS>
#SBATCH -J <Job name>
#SBATCH -A <Account>
#SBATCH -t 0:30:0
#SBATCH --gpus-per-task=4
# OpenMP settings:
export OMP_NUM_THREADS=1
export OMP_PLACES=threads
export OMP_PROC_BIND=spread
export HDF5_USE_FILE_LOCKING=FALSE
#run the application:
srun -n 64 <build directory>/mbpt.exe --grid_file ir/1e4.h5 \
--beta 100 \
--scf_type GW \
--itermax=1 \
--kernel GPU \
--cuda_low_gpu_memory false \
--cuda_low_cpu_memory false \
--results_file Si.h5 \
--jobs SC