From 21072bc41834b09c75fd0a8f7ec01d5c159504ef Mon Sep 17 00:00:00 2001
From: Zerry <996002763@qq.com>
Date: Tue, 16 Dec 2025 22:59:39 +0800
Subject: [PATCH 1/2] =?UTF-8?q?=E4=BF=AE=E5=A4=8Dtemplates/qe/6.4/data.qe.?=
 =?UTF-8?q?container.opt.config=E8=84=9A=E6=9C=AC?=
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

---
 templates/qe/6.4/data.qe.container.opt.config | 9 ++++++---
 1 file changed, 6 insertions(+), 3 deletions(-)

diff --git a/templates/qe/6.4/data.qe.container.opt.config b/templates/qe/6.4/data.qe.container.opt.config
index 27c3f05d..e7c39cd3 100644
--- a/templates/qe/6.4/data.qe.container.opt.config
+++ b/templates/qe/6.4/data.qe.container.opt.config
@@ -17,6 +17,9 @@ export FC=`which flang`
 ./jarvis -install hmpi/1.1.1 bisheng
 module load hmpi/1.1.1
 ./jarvis -bench mpi
+export CC=`which clang`
+export CXX=`which clang`
+export FC=`which flang`
 ./jarvis -install openblas/0.3.18 bisheng
 tar -xzvf ${JARVIS_DOWNLOAD}/q-e-qe-6.4.1.tar.gz
 
@@ -48,7 +51,7 @@ make install
 make clean
 
 [RUN]
-#container-run = mpirun --allow-run-as-root -x OMP_NUM_THREADS=1 -np 96 singularity exec xx.sif /hpcrunner/q-e-qe-6.4.1/bin pw.x -input /hpcrunner/workloads/QE/qe-test/test_3.in
-run = mpirun --allow-run-as-root -x OMP_NUM_THREADS=1 -np 96
+#container-run = mpirun --allow-run-as-root -x OMP_NUM_THREADS=1 -np $(nproc) singularity exec xx.sif /hpcrunner/q-e-qe-6.4.1/bin pw.x -input /hpcrunner/workloads/QE/qe-test/test_3.in
+run = mpirun --allow-run-as-root -x OMP_NUM_THREADS=1 -np $(nproc)
 binary = pw.x -input test_3.in
-nodes = 1
\ No newline at end of file
+nodes = 1
-- 
Gitee


From 0dbfed79634d0fcddef4639c6059e6dbb8c016e4 Mon Sep 17 00:00:00 2001
From: Zerry <996002763@qq.com>
Date: Thu, 18 Dec 2025 13:17:23 +0000
Subject: [PATCH 2/2] update templates/qe/6.4/data.qe.container.opt.config.

Signed-off-by: Zerry <996002763@qq.com>
---
 templates/qe/6.4/data.qe.container.opt.config | 22 ++++++++-----------
 1 file changed, 9 insertions(+), 13 deletions(-)

diff --git a/templates/qe/6.4/data.qe.container.opt.config b/templates/qe/6.4/data.qe.container.opt.config
index e7c39cd3..78bd4c58 100644
--- a/templates/qe/6.4/data.qe.container.opt.config
+++ b/templates/qe/6.4/data.qe.container.opt.config
@@ -7,31 +7,27 @@ qe/6.4 $JARVIS_PROXY/QEF/q-e/archive/refs/tags/qe-6.4.1.tar.gz q-e-qe-6.4.1.tar.
 [DEPENDENCY]
 set -x
 set -e
-./jarvis -install bisheng/2.1.0 com
 module purge
-module use ./software/modulefiles
-module load bisheng/2.1.0
+./jarvis -install hpckit/${HPCKIT_VERSION} any
+module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles
+module add bisheng/compiler${BISHENG_VERSION}/bishengmodule bisheng/hmpi${HMPI_VERSION}/release
 export CC=`which clang`
 export CXX=`which clang++`
 export FC=`which flang`
-./jarvis -install hmpi/1.1.1 bisheng
-module load hmpi/1.1.1
 ./jarvis -bench mpi
-export CC=`which clang`
-export CXX=`which clang`
-export FC=`which flang`
 ./jarvis -install openblas/0.3.18 bisheng
 tar -xzvf ${JARVIS_DOWNLOAD}/q-e-qe-6.4.1.tar.gz
 
 [ENV]
 source /etc/profile
 module purge
-module use ./software/modulefiles
-module load bisheng/2.1.0
+./jarvis -install hpckit/${HPCKIT_VERSION} any
+module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles
+module add bisheng/compiler${BISHENG_VERSION}/bishengmodule bisheng/hmpi${HMPI_VERSION}/release
 export CC=`which clang`
 export CXX=`which clang++`
 export FC=`which flang`
-module load hmpi/1.1.1
+module use software/moduledeps/bisheng${BISHENG_VERSION}
 module load openblas/0.3.18
 export BLAS_LIBS="-L${JARVIS_LIBS}/bisheng2.1.0/openblas/0.3.18/lib -lopenblas"
 export LAPACK_LIBS="-L${JARVIS_LIBS}/bisheng2.1.0/openblas/0.3.18/lib -lopenblas"
@@ -51,7 +47,7 @@ make install
 make clean
 
 [RUN]
-#container-run = mpirun --allow-run-as-root -x OMP_NUM_THREADS=1 -np $(nproc) singularity exec xx.sif /hpcrunner/q-e-qe-6.4.1/bin pw.x -input /hpcrunner/workloads/QE/qe-test/test_3.in
+#container-run = mpirun --allow-run-as-root -x OMP_NUM_THREADS=1 -np $(nproc) singularity exec xx.sif  pw.x -input test_3.in
 run = mpirun --allow-run-as-root -x OMP_NUM_THREADS=1 -np $(nproc)
 binary = pw.x -input test_3.in
-nodes = 1
+nodes = 1
\ No newline at end of file
-- 
Gitee