From 1d972b634b38de412d8817e4efcc9fecb1c78930 Mon Sep 17 00:00:00 2001
From: Zerry <996002763@qq.com>
Date: Fri, 19 Dec 2025 10:39:26 +0000
Subject: [PATCH] update templates/qe/6.4/data.qe.container.config.

Signed-off-by: Zerry <996002763@qq.com>
---
 templates/qe/6.4/data.qe.container.config | 29 +++++++++++++++--------
 1 file changed, 19 insertions(+), 10 deletions(-)

diff --git a/templates/qe/6.4/data.qe.container.config b/templates/qe/6.4/data.qe.container.config
index 4dfa94a7..926dd821 100644
--- a/templates/qe/6.4/data.qe.container.config
+++ b/templates/qe/6.4/data.qe.container.config
@@ -5,24 +5,33 @@
 qe/6.4 $JARVIS_PROXY/QEF/q-e/archive/refs/tags/qe-6.4.1.tar.gz q-e-qe-6.4.1.tar.gz
 
 [DEPENDENCY]
-./jarvis -install kgcc/9.3.1 com
+yum install -y libatomic
 module purge
-module use ./software/modulefiles
-module load kgcc/9.3.1
+./jarvis -install hpckit/${HPCKIT_VERSION} any
+module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles
+module load gcc/compiler12.3.1/gccmodule gcc/hmpi${HMPI_VERSION}/release
+module load gcc/kml${HPCKIT_VERSION}/kml gcc/kml${HPCKIT_VERSION}/kblas/multi
+
 export CC=`which gcc`
 export CXX=`which g++`
 export FC=`which gfortran`
-./jarvis -install openmpi/4.1.2 gcc
-module load openmpi/4.1.2
 #test if mpi is normal
 ./jarvis -bench mpi
 tar -xzvf ${JARVIS_DOWNLOAD}/q-e-qe-6.4.1.tar.gz
 
 [ENV]
 module purge
-module use ./software/modulefiles
-module load kgcc/9.3.1
-module load openmpi/4.1.2
+module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles
+module load gcc/compiler12.3.1/gccmodule gcc/hmpi${HMPI_VERSION}/release
+module load gcc/kml${HPCKIT_VERSION}/kml gcc/kml${HPCKIT_VERSION}/kblas/multi
+
+export KML_LIB=$JARVIS_UTILS/hpckit/${HPCKIT_VERSION}/HPCKit/latest/kml/gcc/lib
+export BLAS_PATH=$KML_LIB/${kp}/kblas/multi
+export LAPACK_PATH=$KML_LIB/${kp}
+export KM_LIB=$KML_LIB/noarch
+
+export BLAS_LIBS="-L$BLAS_PATH -lkblas"
+export LAPACK_LIBS="-L$LAPACK_PATH -L$KM_LIB -lkm -lkscalapack_full -lklapack_full"
 
 [APP]
 app_name = QE
@@ -31,7 +40,7 @@ binary_dir = ${JARVIS_ROOT}/q-e-qe-6.4.1/bin/
 case_dir = ${JARVIS_ROOT}/workloads/QE/qe-test
 
 [BUILD]
-./configure F90=gfortran F77=gfortran MPIF90=mpifort MPIF77=mpifort CC=mpicc FCFLAGS="-O3" CFLAGS="-O3" --with-scalapack=no --enable-openmp
+./configure F90=gfortran F77=gfortran MPIF90=mpifort MPIF77=mpifort CC=mpicc FFLAGS="-O3 -g -fallow-argument-mismatch"  FCFLAGS="-O3" CFLAGS="-O3" --with-scalapack=no --enable-openmp
 make -j pwall
 make install
 
@@ -45,4 +54,4 @@ binary = pw.x -input test_3.in
 nodes = 1
 
 [PERF]
-perf = 
+perf =
\ No newline at end of file
-- 
Gitee