Fix OpenCL mdrun from installed path

Previously we could dump all the headers and source files in the
share/gromacs/opencl directory, because they all came from the NB
module. Now that we have code in the gpu_utils module used by both
Ewald and NB modules, that is not an option. So we may as well use the
same approach for the pbcutil and high-level NBNXN headers also.

Change-Id: I894e6a8032547077bb5198cc6c40f65916d1b17f

diff --git a/src/gromacs/CMakeLists.txt b/src/gromacs/CMakeLists.txt
index 9291b44451f5c872bdfb6c2270c50db1cf35c1ef..3430faf749065e9a97f7e985d0bf94ce87c6ea62 100644 (file)
--- a/src/gromacs/CMakeLists.txt
+++ b/src/gromacs/CMakeLists.txt
@@ -383,8 +383,52 @@ if (INSTALL_CUDART_LIB) #can be set manual by user
 endif()
 
 if(GMX_USE_OPENCL)
-    set(OPENCL_KERNELS ${MDLIB_OPENCL_KERNELS})
+    # Install the utility headers
+    file(GLOB OPENCL_INSTALLED_FILES
+        gpu_utils/vectype_ops.clh
+        gpu_utils/device_utils.clh
+        )
+    install(FILES ${OPENCL_INSTALLED_FILES}
+        DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/gpu_utils
+        COMPONENT libraries)
+    file(GLOB OPENCL_INSTALLED_FILES
+        pbcutil/ishift.h
+        )
+    install(FILES ${OPENCL_INSTALLED_FILES}
+        DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/pbcutil
+        COMPONENT libraries)
 
-    install(FILES ${OPENCL_KERNELS} DESTINATION
-        ${GMX_INSTALL_OCLDIR} COMPONENT libraries)
+    # Install the NB source and headers
+    file(GLOB OPENCL_INSTALLED_FILES
+        mdlib/nbnxn_consts.h
+        )
+    install(FILES ${OPENCL_INSTALLED_FILES}
+        DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/mdlib
+        COMPONENT libraries)
+    file(GLOB OPENCL_INSTALLED_FILES
+        mdlib/nbnxn_ocl/nbnxn_ocl_kernels.cl
+        mdlib/nbnxn_ocl/nbnxn_ocl_kernel.clh
+        mdlib/nbnxn_ocl/nbnxn_ocl_kernel_pruneonly.clh
+        mdlib/nbnxn_ocl/nbnxn_ocl_kernels.clh
+        mdlib/nbnxn_ocl/nbnxn_ocl_kernels_fastgen.clh
+        mdlib/nbnxn_ocl/nbnxn_ocl_kernels_fastgen_add_twincut.clh
+        mdlib/nbnxn_ocl/nbnxn_ocl_kernel_utils.clh
+        mdlib/nbnxn_ocl/nbnxn_ocl_consts.h
+        )
+    install(FILES ${OPENCL_INSTALLED_FILES}
+        DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/mdlib/nbnxn_ocl
+        COMPONENT libraries)
+
+    # Install the PME source and headers
+    file(GLOB OPENCL_INSTALLED_FILES
+        ewald/pme-spread.clh
+        ewald/pme-solve.clh
+        ewald/pme-gather.clh
+        ewald/pme-gpu-utils.clh
+        ewald/pme-program.cl
+        ewald/pme-gpu-types.h
+        )
+    install(FILES ${OPENCL_INSTALLED_FILES}
+        DESTINATION ${GMX_INSTALL_OCLDIR}/gromacs/ewald
+        COMPONENT libraries)
 endif()

diff --git a/src/gromacs/ewald/CMakeLists.txt b/src/gromacs/ewald/CMakeLists.txt
index aa916c2daf60da1f2dfd98aa553a0f5c6a10bbba..05654eda2d630cec135b3df512462dcfbcb55935 100644 (file)
--- a/src/gromacs/ewald/CMakeLists.txt
+++ b/src/gromacs/ewald/CMakeLists.txt
@@ -78,8 +78,6 @@ elseif (GMX_USE_OPENCL)
         pme-gpu-internal.cpp
         pme-gpu-timings.cpp
         )
-    file(GLOB EWALD_OPENCL_RUNTIME_SOURCES pme-spread.clh pme-solve.clh pme-gather.clh pme-gpu-utils.clh pme-program.cl pme-gpu-types.h)
-    set(MDLIB_OPENCL_KERNELS ${MDLIB_OPENCL_KERNELS} ${EWALD_OPENCL_RUNTIME_SOURCES} PARENT_SCOPE)
 else()
     gmx_add_libgromacs_sources(
         # Files that implement stubs

diff --git a/src/gromacs/ewald/pme-gpu-program-impl-ocl.cpp b/src/gromacs/ewald/pme-gpu-program-impl-ocl.cpp
index 43b533651d4e915500036a0bda70191ba4ee7770..16bfac9aadf8fad87810782969f209c7f1cfde69 100644 (file)
--- a/src/gromacs/ewald/pme-gpu-program-impl-ocl.cpp
+++ b/src/gromacs/ewald/pme-gpu-program-impl-ocl.cpp
@@ -176,7 +176,7 @@ void PmeGpuProgramImpl::compileKernels(const gmx_device_info_t *deviceInfo)
             /* TODO when we have a proper MPI-aware logging module,
                the log output here should be written there */
             program = gmx::ocl::compileProgram(stderr,
-                                               "src/gromacs/ewald",
+                                               "gromacs/ewald",
                                                "pme-program.cl",
                                                commonDefines,
                                                context,

diff --git a/src/gromacs/gpu_utils/CMakeLists.txt b/src/gromacs/gpu_utils/CMakeLists.txt
index 6f2c5bc412cd5ef6cdd3a85157e14d85521833b2..20375436798e9137ae5a63855096ccf7b34c59cd 100644 (file)
--- a/src/gromacs/gpu_utils/CMakeLists.txt
+++ b/src/gromacs/gpu_utils/CMakeLists.txt
@@ -57,14 +57,6 @@ elseif(GMX_USE_CUDA)
         )
 endif()
 
-if(GMX_USE_OPENCL)
-    file(GLOB OPENCL_COMMON_HEADERS
-            vectype_ops.clh
-            device_utils.clh
-        )
-    set(MDLIB_OPENCL_KERNELS ${MDLIB_OPENCL_KERNELS} ${OPENCL_COMMON_HEADERS} PARENT_SCOPE)
-endif()
-
 # workaround for the state - host allocator dependency
 gmx_install_headers(hostallocator.h)
 

diff --git a/src/gromacs/gpu_utils/ocl_compiler.cpp b/src/gromacs/gpu_utils/ocl_compiler.cpp
index 4e8866923deea7fc8836ed4a64b408170a238ad5..f5b093e97445753745542c8fabdb91e3dfb8eaec 100644 (file)
--- a/src/gromacs/gpu_utils/ocl_compiler.cpp
+++ b/src/gromacs/gpu_utils/ocl_compiler.cpp
@@ -216,7 +216,7 @@ selectCompilerOptions(ocl_vendor_id_t deviceVendorId)
  * behavior by defining GMX_OCL_FILE_PATH environment variable.
  *
  * \param[in] sourceRelativePath    Relative path to the kernel or other file in the source tree,
- *                                  e.g. "src/gromacs/mdlib/nbnxn_ocl" for NB kernels.
+ *                                  from src, e.g. "gromacs/mdlib/nbnxn_ocl" for NB kernels.
  * \return OS-normalized path string to the folder storing OpenCL source file
  *
  * \throws std::bad_alloc    if out of memory.
@@ -235,9 +235,9 @@ getSourceRootPath(const std::string &sourceRelativePath)
            root path from the path to the binary that is running. */
         InstallationPrefixInfo      info           = getProgramContext().installationPrefix();
         std::string                 dataPathSuffix = (info.bSourceLayout ?
-                                                      sourceRelativePath :
+                                                      "src" :
                                                       GMX_INSTALL_OCLDIR);
-        sourceRootPath = Path::join(info.path, dataPathSuffix);
+        sourceRootPath = Path::join(info.path, dataPathSuffix, sourceRelativePath);
     }
     else
     {
@@ -246,7 +246,7 @@ getSourceRootPath(const std::string &sourceRelativePath)
             GMX_THROW(FileIOError(formatString("GMX_OCL_FILE_PATH must point to the directory where OpenCL"
                                                "kernels are found, but '%s' does not exist", gmxOclFilePath)));
         }
-        sourceRootPath = gmxOclFilePath;
+        sourceRootPath = Path::join(gmxOclFilePath, sourceRelativePath);
     }
 
     // Make sure we return an OS-correct path format
@@ -425,8 +425,10 @@ compileProgram(FILE              *fplog,
                ocl_vendor_id_t    deviceVendorId)
 {
     cl_int      cl_error;
+    // Let the kernel find include files from its module.
     std::string kernelRootPath  = getSourceRootPath(kernelRelativePath);
-    std::string includeRootPath = getSourceRootPath("src");
+    // Let the kernel find include files from other modules.
+    std::string rootPath = getSourceRootPath("");
 
     GMX_RELEASE_ASSERT(fplog != nullptr, "Need a valid log file for building OpenCL programs");
 
@@ -436,7 +438,7 @@ compileProgram(FILE              *fplog,
 
     /* Make the build options */
     std::string preprocessorOptions = makePreprocessorOptions(kernelRootPath,
-                                                              includeRootPath,
+                                                              rootPath,
                                                               getDeviceWarpSize(context, deviceId),
                                                               deviceVendorId,
                                                               extraDefines);

diff --git a/src/gromacs/mdlib/nbnxn_ocl/CMakeLists.txt b/src/gromacs/mdlib/nbnxn_ocl/CMakeLists.txt
index 816928b317bc68257f51e87eec9b5d24275a0d08..0e837390c0cdb6d686f0541c0bcefbc6b51faeae 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_ocl/CMakeLists.txt
+++ b/src/gromacs/mdlib/nbnxn_ocl/CMakeLists.txt
@@ -35,8 +35,6 @@
 if(GMX_USE_OPENCL)
     file(GLOB OPENCL_NB_SOURCES *.cpp)
     set(MDLIB_SOURCES ${MDLIB_SOURCES} ${OPENCL_NB_SOURCES} PARENT_SCOPE)
-    file(GLOB MDLIB_OPENCL_KERNELS *.cl *.clh)
-    set(MDLIB_OPENCL_KERNELS ${MDLIB_OPENCL_KERNELS} PARENT_SCOPE)
 endif()
 
 set(ELEC_DEFS

diff --git a/src/gromacs/mdlib/nbnxn_ocl/nbnxn_ocl_jit_support.cpp b/src/gromacs/mdlib/nbnxn_ocl/nbnxn_ocl_jit_support.cpp
index 155cd325895f5ce0ae5d0bc73f6c03982f0c0a24..14328f0b74c2aef52d08e7416e4ac03890b2c9e0 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_ocl/nbnxn_ocl_jit_support.cpp
+++ b/src/gromacs/mdlib/nbnxn_ocl/nbnxn_ocl_jit_support.cpp
@@ -192,24 +192,23 @@ nbnxn_gpu_compile_kernels(gmx_nbnxn_ocl_t *nb)
                                                              nb->nbparam->eeltype,
                                                              nb->nbparam->vdwtype);
 
-        /* Here we pass macros and static const int variables defined in include
-         * files outside the nbnxn_ocl as macros, to avoid including those files
-         * in the JIT compilation that happens at runtime.
-         */
-
+        /* Here we pass macros and static const int variables defined
+         * in include files outside the nbnxn_ocl as macros, to avoid
+         * including those files in the JIT compilation that happens
+         * at runtime. This is particularly a problem for headers that
+         * depend on config.h, such as nbnxn_pairlist.h. */
         extraDefines += gmx::formatString(
                     " -DNBNXN_GPU_CLUSTER_SIZE=%d "
                     "%s",
                     c_nbnxnGpuClusterSize,                                  /* Defined in nbnxn_pairlist.h */
                     (nb->bPrefetchLjParam) ? "-DIATYPE_SHMEM" : ""
                     );
-
         try
         {
             /* TODO when we have a proper MPI-aware logging module,
                the log output here should be written there */
             program = gmx::ocl::compileProgram(stderr,
-                                               "src/gromacs/mdlib/nbnxn_ocl",
+                                               "gromacs/mdlib/nbnxn_ocl",
                                                "nbnxn_ocl_kernels.cl",
                                                extraDefines,
                                                nb->dev_rundata->context,