diff --git a/pages/merlin7/05-Software-Support/quantum-espresso.md b/pages/merlin7/05-Software-Support/quantum-espresso.md index b69649a..fc22c5e 100644 --- a/pages/merlin7/05-Software-Support/quantum-espresso.md +++ b/pages/merlin7/05-Software-Support/quantum-espresso.md @@ -127,3 +127,27 @@ cd build cmake -DQE_ENABLE_MPI:BOOL=ON -DQE_ENABLE_OPENMP:BOOL=ON -DQE_ENABLE_SCALAPACK:BOOL=ON -DQE_ENABLE_CUDA:BOOL=ON -DQE_ENABLE_MPI_GPU_AWARE:BOOL=ON -DQE_ENABLE_OPENACC:BOOL=ON -DCMAKE_C_COMPILER:STRING=mpicc -DCMAKE_Fortran_COMPILER:STRING=mpif90 -DQE_ENABLE_HDF5:BOOL=ON .. make [-jN] ``` + +## Q-E-SIRIUS + +SIRIUS enabled fork of QuantumESPRESSO + +### CPU +```bash +module purge +module use Spack unstable +module load gcc/12.3 openmpi/5.0.8-mx6f +``` + +### A100 nodes +```bash +module purge +module use Spack unstable +module load gcc/12.3 openmpi/5.0.8-lsff-A100-gpu q-e-sirius/1.0.1-7snv-omp +``` +### GH nodes +```bash +module purge +module use Spack unstable +module load gcc/12.3 openmpi/5.0.8-tx2w-GH200-gpu q-e-sirius/1.0.1-3dwi-omp +```