Allows serial/parallel HDF5 selection in MPI builds.

QMCPACK · Dec 6, 2019 · 7c4cfad · 7c4cfad
1 parent efdfa85
commit 7c4cfad
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Showing 4 changed files with 53 additions and 25 deletions.
diff --git a/CMake/FindMKL.cmake b/CMake/FindMKL.cmake
@@ -2,6 +2,8 @@
 # This needs a lot of work to make it robust
 INCLUDE( CheckCXXSourceCompiles )
 
+MESSAGE(STATUS "Looking for Intel MKL libraries")
+
 # Extremely Basic Support of common mkl module environment variables
 # or -DMKLROOT/-DMKL_HOME instead of preferred -DMKL_ROOT
 # Some Linux distributions (Ubuntu >= 18.10) provide MKL

diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -265,11 +265,9 @@ SET(INSTALL_NEXUS 1 CACHE BOOL "Install Nexus alongside QMCPACK")
 #list of options to determine libraries. First, try to use libraries available
 #FindXYZ.cmake will set the values if successful
 ######################################################################
-SET(ENABLE_PHDF5 1 CACHE BOOL "Enable phdf5 for output")
 SET(HAVE_LIBXML2 1)
 SET(HAVE_LIBFFTW 0)
 SET(HAVE_LIBXMLPP 0)
-SET(HAVE_LIBHDF5 0)
 SET(HAVE_LIBSPRNG 0)
 SET(HAVE_LIBBLITZ 0)
 SET(HAVE_LIBGSL 0)
@@ -495,7 +493,7 @@ ELSE(CMAKE_TOOLCHAIN_FILE)
     # Search for Blas/Lapack
     find_package(LAPACK)
     IF("${LAPACK_LIBRARIES}" MATCHES "mkl")
-      MESSAGE(FATAL_ERROR "MKL found via LAPACK/BLAS. Please use -DENABLE_MKL=1 when invoking cmake for full Intel MKL utilization. -DMKL_ROOT may also be needed for the include files to be found.")
+      MESSAGE(FATAL_ERROR "MKL found via LAPACK/BLAS. Please pass -DENABLE_MKL=1 to cmake for full Intel MKL utilization. -DMKL_ROOT may also be needed for the include files to be found.")
     ENDIF()
   ENDIF()
   IF(LAPACK_FOUND)
@@ -599,18 +597,58 @@ ELSE()
   MESSAGE(FATAL_ERROR "Could not find required library Libxml2")
 ENDIF(LIBXML2_FOUND)
 
-set(HDF5_USE_STATIC_LIBRARIES off)
+####################################################################
+# set up HDF5 library
+####################################################################
+IF(HAVE_MPI)
+  SET(HDF5_PREFER_PARALLEL 1 CACHE BOOL "Request parallel/serial HDF5 library")
+ELSE(HAVE_MPI)
+  SET(HDF5_PREFER_PARALLEL 0 CACHE BOOL "Request parallel/serial HDF5 library")
+  IF(HDF5_PREFER_PARALLEL)
+    MESSAGE(FATAL_ERROR "Parallel HDF5 library cannot be selected with QMCPACK non-MPI build. "
+                        "Please set HDF5_PREFER_PARALLEL=0.")
+  ENDIF(HDF5_PREFER_PARALLEL)
+ENDIF(HAVE_MPI)
+
 if(QMC_BUILD_STATIC)
+  MESSAGE(STATUS "Linking static HDF5 library")
   set(HDF5_USE_STATIC_LIBRARIES on)
+else()
+  MESSAGE(STATUS "Linking dynamic HDF5 library")
+  set(HDF5_USE_STATIC_LIBRARIES off)
 endif()
 
-SET(HDF5_PREFER_PARALLEL 0)
-IF(HAVE_MPI)
- SET(HDF5_PREFER_PARALLEL 1)
-ENDIF()
 find_package(HDF5 COMPONENTS C)
+
 IF(HDF5_FOUND)
   SET(HAVE_LIBHDF5 1)
+
+  IF(HDF5_IS_PARALLEL)
+    MESSAGE(STATUS "Parallel HDF5 library found")
+    SET(ENABLE_PHDF5 1 CACHE BOOL "Enable code paths using parallel HDF5")
+  ELSE(HDF5_IS_PARALLEL)
+    MESSAGE(STATUS "Serial HDF5 library found")
+    SET(ENABLE_PHDF5 0 CACHE BOOL "Enable code paths using parallel HDF5")
+    IF(ENABLE_PHDF5)
+      IF(HAVE_MPI)
+        MESSAGE(FATAL_ERROR "Parallel HDF5 code paths requested but serial HDF5 library found! "
+                            "Please either provide parallel HDF5 library or set ENABLE_PHDF5=0.")
+      ELSE(HAVE_MPI)
+        MESSAGE(FATAL_ERROR "Parallel HDF5 code paths cannot be enabled on non-MPI builds! Please set ENABLE_PHDF5=0.")
+      ENDIF(HAVE_MPI)
+    ENDIF(ENABLE_PHDF5)
+  ENDIF(HDF5_IS_PARALLEL)
+
+  IF(ENABLE_PHDF5)
+    MESSAGE(STATUS "Using HDF5 parallel collective I/O code paths")
+  ELSE(ENABLE_PHDF5)
+    MESSAGE(STATUS "Using HDF5 non-scalable serial I/O code paths")
+  ENDIF(ENABLE_PHDF5)
+
+  IF(HAVE_MPI AND NOT ENABLE_PHDF5)
+    MESSAGE(WARNING "MPI builds may have potential performance loss not using parallel HDF5!")
+  ENDIF()
+
   INCLUDE_DIRECTORIES(${HDF5_INCLUDE_DIR})
   IF ( CMAKE_BUILD_TYPE AND HDF5_LIBRARIES_DEBUG )
     IF ( CMAKE_BUILD_TYPE MATCHES DEBUG )
@@ -620,22 +658,8 @@ IF(HDF5_FOUND)
     ENDIF()
   ENDIF()
   SET(QMC_UTIL_LIBS ${QMC_UTIL_LIBS} ${HDF5_LIBRARIES})
-  IF(HDF5_IS_PARALLEL)
-    IF(ENABLE_PHDF5)
-      MESSAGE(STATUS "Using HDF5 parallel collective I/O")
-    ELSE(ENABLE_PHDF5)
-      MESSAGE(STATUS "Using HDF5 non-scalable serial I/O")
-    ENDIF(ENABLE_PHDF5)
-  ELSE(HDF5_IS_PARALLEL)
-    IF(ENABLE_PHDF5)
-      MESSAGE(STATUS "Using HDF5 non-scalable serial I/O due to the lack of library support for parallel")
-      SET(ENABLE_PHDF5 0)
-    ELSE(ENABLE_PHDF5)
-      MESSAGE(STATUS "Using HDF5 non-scalable serial I/O")
-    ENDIF(ENABLE_PHDF5)
-  ENDIF(HDF5_IS_PARALLEL)
 ELSE(HDF5_FOUND)
-  MESSAGE(FATAL_ERROR "Require hdf5 1.6.4 or higher. Set HDF5_ROOT")
+  MESSAGE(FATAL_ERROR "Require HDF5 1.6.4 or higher. Set HDF5_ROOT")
 ENDIF(HDF5_FOUND)
 
 #make sure we can find boost if it's not in /usr

diff --git a/README.md b/README.md
@@ -176,7 +176,8 @@ make -j 8
 
 * HDF5 related
 ```
-     ENABLE_PHDF5        1(default)/0, enables/disable parallel collective IO.
+     HDF5_PREFER_PARALLEL 1(default for MPI build)/0, enables/disable parallel HDF5 library searching.
+     ENABLE_PHDF5         1(default for parallel HDF5 library)/0, enables/disable parallel collective I/O.
 
 ```
 

diff --git a/manual/installation.tex b/manual/installation.tex
@@ -307,7 +307,8 @@ \subsection{Configuration options}
 \item HDF5 related
 %
 \begin{shade}
-ENABLE_PHDF5    1(default)/0, enables/disable parallel collective IO.
+HDF5_PREFER_PARALLEL 1(default for MPI build)/0, enables/disable parallel HDF5 library searching.
+ENABLE_PHDF5         1(default for parallel HDF5 library)/0, enables/disable parallel collective I/O.
 \end{shade}
 
 \item FFTW related