Create hpc.sh

hpc.sh

@@ -0,0 +1,22 @@
+# THis is workaround using MKL library in AMD PC
+export MKL_DEBUG_CPU_TYPE=5
+export MKL_CBWR=AUTO
+
+# For WSL2
+#export DISPLAY=$(awk '/nameserver / {print $2; exit}' /etc/resolv.conf 2>/dev/null):0
+#export DISPLAY=$(cat /etc/resolv.conf | grep nameserver | awk '{print $2}'):0
+#export LIBGL_ALWAYS_INDIRECT=1
+
+# This is workaround for QE-GPU edition to work with NVHPC
+export CUFFT_ALLOWED_L2_CACHE=0
+export OMP_NUM_THREADS=1
+export OMPI_MCA_mca_btl_base_warn_component_unused=0
+
+# remove FORTRAN STOP message when nvfortran job finishes
+export NO_STOP_MESSAGE=1
+
+# For Quantum Espresso
+export ESPRESSO_PSEUDO='/mnt/hpc/pseudo/'
+
+# Conda environment
+export PATH=/home/ican/miniconda3/bin:/mnt/hpc/pkgs/pwtk-2.0:$PATH