Merge pull request QMCPACK#4687 from ye-luo/update-sunspot

Free MKL reserved memory before the SYCL queue destruction.
amandadumi · Jul 27, 2023 · 8658ea9 · 8658ea9
2 parents 19c5834 + 18457ba
commit 8658ea9
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Showing 3 changed files with 10 additions and 6 deletions.
diff --git a/config/build_alcf_sunspot_icpx.sh b/config/build_alcf_sunspot_icpx.sh
@@ -8,8 +8,8 @@
 # build_alcf_sunspot_icpx.sh <source_dir> <install_dir> # build all the variants with a given source directory <source_dir> and install to <install_dir>
 
 module load spack libxml2 cmake
-module load cray-hdf5/1.12.2.1
-module load oneapi/eng-compiler/2023.05.15.003
+module load cray-hdf5
+module load oneapi/eng-compiler/2023.05.15.007
 
 module list >& module_list.txt
 
@@ -23,7 +23,7 @@ echo "**********************************"
 
 TYPE=Release
 Machine=sunspot
-Compiler=icpx20230510
+Compiler=icpx20230613
 
 if [[ $# -eq 0 ]]; then
   source_folder=`pwd`
@@ -46,6 +46,7 @@ for name in offload_sycl_real_MP offload_sycl_real offload_sycl_cplx_MP offload_
 do
 
 CMAKE_FLAGS="-DCMAKE_BUILD_TYPE=$TYPE -DMPIEXEC_PREFLAGS='--cpu-bind;depth;-d;8'"
+unset CMAKE_CXX_FLAGS
 
 if [[ $name == *"cplx"* ]]; then
   CMAKE_FLAGS="$CMAKE_FLAGS -DQMC_COMPLEX=ON"

diff --git a/src/Platforms/SYCL/syclSolver.hpp b/src/Platforms/SYCL/syclSolver.hpp
@@ -12,14 +12,17 @@
 #ifndef QMCPLUSPLUS_SYCL_MKL_SOLVER_H
 #define QMCPLUSPLUS_SYCL_MKL_SOLVER_H
 
-#include "oneapi/mkl/lapack.hpp"
+#include <oneapi/mkl/lapack.hpp>
+#include <mkl_service.h>
 
 namespace qmcplusplus
 {
 namespace syclSolver
 {
 using namespace oneapi::mkl::lapack;
-}
+
+inline void freeBuffer() { mkl_free_buffers(); }
+} // namespace syclSolver
 } // namespace qmcplusplus
 
 #endif
diff --git a/src/QMCWaveFunctions/Fermion/DelayedUpdateSYCL.h b/src/QMCWaveFunctions/Fermion/DelayedUpdateSYCL.h
@@ -73,7 +73,7 @@ class DelayedUpdateSYCL
   /// default constructor
   DelayedUpdateSYCL() : delay_count(0) { m_queue_ = DeviceManager::getGlobal().getSYCLDM().createQueueDefaultDevice(); }
 
-  ~DelayedUpdateSYCL() {}
+  ~DelayedUpdateSYCL() { syclSolver::freeBuffer(); }
 
   /** resize the internal storage
    * @param norb number of electrons/orbitals