Update GPU.txt

Piz-Daint/GPU.txt

@@ -1,4 +1,11 @@
-module load daint-gpu; module load libxc/5.1.7-CrayNvidia-21.09 ; module load cray-hdf5/1.12.0.4 ; module load cray-netcdf/4.7.4.4 ; module load libxc/5.1.7-CrayNvidia-21.09 ; module load nvhpc/22.2 ; module load cray-fftw/3.3.8.10
+# THANKS TO NICOLA SPALLANZANI, CNR NANO
+module load daint-gpu
+module load libxc/5.1.7-CrayNvidia-21.09
+module load cray-hdf5/1.12.0.4
+module load cray-netcdf/4.7.4.4
+module load libxc/5.1.7-CrayNvidia-21.09
+module load nvhpc/22.2
+module load cray-fftw/3.3.8.10
 
 export FC=nvfortran
 export F77=nvfortran
@@ -10,6 +17,21 @@ export MPICXX=mpic++
 export CPP='cpp -E'
 export FPP="nvfortran -Mpreprocess -E"
 
-./configure --enable-open-mp --with-hdf5-path=$CRAY_HDF5_PREFIX --with-netcdf-path=$NETCDF_DIR --with-netcdff-path=$NETCDF_DIR --with-fft-path=$CRAY_FFTW_PREFIX  --with-libxc-path=$CMAKE_PREFIX_PATH --enable-cuda=cuda11.6 #--disable-hdf5-par-io
+./configure \
+    --enable-mpi --enable-open-mp \
+    --enable-msgs-comps \
+    --enable-time-profile \
+    --enable-memory-profile \
+    --disable-hdf5-par-io \
+    --with-blas-libs="-lblas" \
+    --with-lapack-libs="-llapack" \
+    --with-hdf5-path=$CRAY_HDF5_PREFIX \
+    --with-netcdf-path=$NETCDF_DIR \
+    --with-netcdff-path=$NETCDF_DIR \
+    --with-fft-path=$CRAY_FFTW_PREFIX  \
+    --with-libxc-path=$CMAKE_PREFIX_PATH \
+    --enable-cuda=cuda11.6,cc60
 
+make -j4 core
+make -j4 all
 #make distclean ; git clean -f ; rm -rf lib/archive/Ydriver-src/