Thank you for the reply,
I use QE7.3. The qe7.0gpu module on NERSC is not working probably due to
environment change.
My script compilation script is :
export LC_ALL=C
module load gpu
module load PrgEnv-nvidia
module load nvidia/23.9
module unload cray-libsci
module unload darshan
module load cu
Thank you for the reply,
I use QE7.3. The qe7.0gpu module on NERSC is not working probably due to
environment change.
My script compilation script is :
export LC_ALL=C
module load gpu
module load PrgEnv-nvidia
module load nvidia/23.9
module unload cray-libsci
module unload darshan
module load cu
Hi Shimin,
You did not specify the QE version you are using, how it was compiled, and
which libraries you linked to. If you’re using the default modules on
NERSC’s Perlmutter (7.0-libxc5.2.2), they are linked to different
libraries. I believe the CPU version is compiled with GNU compilers and
link
Dear QE developers,
I am running a PBE0 scf calculation on NERSC gpu. I found my gpu result are
different from cpu result. I tested different cpu installation on different
clusters and it gives Bandgap=3.0945 eV and !! total energy = -41479.47524618
Ry . With gpu version I got bandgap=2.9022
