Lots of mystical CMake incantations to make Cuda platform compile both static...

Lots of mystical CMake incantations to make Cuda platform compile both static and dynamic libraries correctly

platforms/cuda/CMakeLists.txt

@@ -82,27 +82,6 @@ ENDFOREACH(subdir)
 
 INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/src)
 
+SET(FINDCUDA_DIR ${CMAKE_CURRENT_SOURCE_DIR}/cuda-cmake)
 
-#
-# Include CUDA related files.
-#
-INCLUDE(${CMAKE_CURRENT_SOURCE_DIR}/cuda-cmake/FindCuda.cmake)
-INCLUDE_DIRECTORIES(${CUDA_INCLUDE})
-LINK_DIRECTORIES(${CUDA_TARGET_LINK})
-FOREACH(subdir ${OPENMM_SOURCE_SUBDIRS})
-    FILE(GLOB src_files ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/src/*.cu  ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/src/*/*.cu)
-    FOREACH(file ${src_files})
-        FILE(RELATIVE_PATH file ${CMAKE_CURRENT_SOURCE_DIR} ${file})
-        # MESSAGE(${file})
-        SET(SOURCE_FILES         ${SOURCE_FILES}         ${file})   #append
-    ENDFOREACH(file)
-    CUDA_INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/include)
-ENDFOREACH(subdir)
-
-CUDA_INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/src)
-
-CUDA_ADD_LIBRARY(${SHARED_TARGET} SHARED ${SOURCE_FILES} ${SOURCE_INCLUDE_FILES} ${API_ABS_INCLUDE_FILES})
-#CUDA_ADD_LIBRARY(${STATIC_TARGET} STATIC ${SOURCE_FILES} ${SOURCE_INCLUDE_FILES} ${API_ABS_INCLUDE_FILES})
-
-TARGET_LINK_LIBRARIES(${SHARED_TARGET} debug ${OPENMM_LIBRARY_NAME}_d optimized ${OPENMM_LIBRARY_NAME})
-#TARGET_LINK_LIBRARIES(${STATIC_TARGET} debug ${OPENMM_LIBRARY_NAME}_static_d optimized ${OPENMM_LIBRARY_NAME}_static)
+SUBDIRS (sharedTarget staticTarget)

platforms/cuda/cuda-cmake/CudaDependency.cmake

@@ -53,7 +53,7 @@ MACRO(CUDA_INCLUDE_NVCC_DEPENDENCIES dependency_file)
   IF(${CMAKE_MAKE_PROGRAM} MATCHES "make")
     IF(NOT EXISTS ${dependency_file})
       CONFIGURE_FILE(
-        ${CMAKE_CURRENT_SOURCE_DIR}/cuda-cmake/empty.depend.in
+        ${FINDCUDA_DIR}/empty.depend.in
         ${dependency_file} IMMEDIATE)
     ENDIF(NOT EXISTS ${dependency_file})
     # Always include this file to force CMake to run again next
@@ -92,7 +92,7 @@ MACRO(CUDA_INCLUDE_NVCC_DEPENDENCIES dependency_file)
     SET(CUDA_NVCC_DEPEND ${dependency_file})
     # Force CMake to run again next build
     CONFIGURE_FILE(
-      ${CMAKE_CURRENT_SOURCE_DIR}/cuda-cmake/empty.depend.in
+      ${FINDCUDA_DIR}/empty.depend.in
       ${dependency_file} IMMEDIATE)
   ENDIF(CUDA_NVCC_DEPEND_REGENERATE)
       

platforms/cuda/sharedTarget/CMakeLists.txt

+#
+# Include CUDA related files.
+#
+INCLUDE(${FINDCUDA_DIR}/FindCuda.cmake)
+INCLUDE_DIRECTORIES(${CUDA_INCLUDE})
+LINK_DIRECTORIES(${CUDA_TARGET_LINK})
+FOREACH(subdir ${OPENMM_SOURCE_SUBDIRS})
+    FILE(GLOB src_files ${CMAKE_SOURCE_DIR}/platforms/cuda/${subdir}/src/*.cu  ${CMAKE_SOURCE_DIR}/platforms/cuda/src/*/*.cu)
+    FOREACH(file ${src_files})
+        FILE(RELATIVE_PATH file ${CMAKE_SOURCE_DIR}/platforms/cuda ${file})
+        SET(SOURCE_FILES         ${SOURCE_FILES}         ${file})   #append
+    ENDFOREACH(file)
+    CUDA_INCLUDE_DIRECTORIES(BEFORE ${CMAKE_SOURCE_DIR}/platforms/cuda/../${subdir}/include)
+ENDFOREACH(subdir)
+
+CUDA_INCLUDE_DIRECTORIES(BEFORE ${CMAKE_SOURCE_DIR}/platforms/cuda/../src)
+
+CUDA_ADD_LIBRARY(${SHARED_TARGET} SHARED ${SOURCE_FILES} ${SOURCE_INCLUDE_FILES} ${API_ABS_INCLUDE_FILES})
+
+TARGET_LINK_LIBRARIES(${SHARED_TARGET} debug ${OPENMM_LIBRARY_NAME}_d optimized ${OPENMM_LIBRARY_NAME})

platforms/cuda/staticTarget/CMakeLists.txt

+#
+# Include CUDA related files.
+#
+INCLUDE(${FINDCUDA_DIR}/FindCuda.cmake)
+INCLUDE_DIRECTORIES(${CUDA_INCLUDE})
+LINK_DIRECTORIES(${CUDA_TARGET_LINK})
+FOREACH(subdir ${OPENMM_SOURCE_SUBDIRS})
+    FILE(GLOB src_files ${CMAKE_SOURCE_DIR}/platforms/cuda/${subdir}/src/*.cu  ${CMAKE_SOURCE_DIR}/platforms/cuda/src/*/*.cu)
+    FOREACH(file ${src_files})
+        FILE(RELATIVE_PATH file ${CMAKE_SOURCE_DIR}/platforms/cuda ${file})
+        SET(SOURCE_FILES         ${SOURCE_FILES}         ${file})   #append
+    ENDFOREACH(file)
+    CUDA_INCLUDE_DIRECTORIES(BEFORE ${CMAKE_SOURCE_DIR}/platforms/cuda/../${subdir}/include)
+ENDFOREACH(subdir)
+
+CUDA_INCLUDE_DIRECTORIES(BEFORE ${CMAKE_SOURCE_DIR}/platforms/cuda/../src)
+
+CUDA_ADD_LIBRARY(${STATIC_TARGET} STATIC ${SOURCE_FILES} ${SOURCE_INCLUDE_FILES} ${API_ABS_INCLUDE_FILES})
+
+TARGET_LINK_LIBRARIES(${STATIC_TARGET} debug ${OPENMM_LIBRARY_NAME}_static_d optimized ${OPENMM_LIBRARY_NAME}_static)

platforms/cuda/tests/CMakeLists.txt

@@ -4,6 +4,9 @@
 
 ENABLE_TESTING()
 
+INCLUDE(${CMAKE_SOURCE_DIR}/platforms/cuda/cuda-cmake/FindCuda.cmake)
+INCLUDE_DIRECTORIES(${CUDA_INCLUDE})
+
 # Automatically create tests using files named "Test*.cpp"
 FILE(GLOB TEST_PROGS "*Test*.cpp")
 FOREACH(TEST_PROG ${TEST_PROGS})
@@ -11,14 +14,14 @@ FOREACH(TEST_PROG ${TEST_PROGS})
 
 
     # Link with shared library
-    ADD_EXECUTABLE(${TEST_ROOT} ${TEST_PROG})
+    CUDA_ADD_EXECUTABLE(${TEST_ROOT} ${TEST_PROG})
     TARGET_LINK_LIBRARIES(${TEST_ROOT} ${SHARED_TARGET})
     ADD_TEST(${TEST_ROOT} ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT})
 
 
     # Link with static library
 #    SET(TEST_STATIC ${TEST_ROOT}Static)
-#    ADD_EXECUTABLE(${TEST_STATIC} ${TEST_PROG})
+#    CUDA_ADD_EXECUTABLE(${TEST_STATIC} ${TEST_PROG})
 #    SET_TARGET_PROPERTIES(${TEST_STATIC}
 #                PROPERTIES
 #                COMPILE_FLAGS "-DOPENMM_USE_STATIC_LIBRARIES"

platforms/cuda/tests/TestCudaAndersenThermostat.cpp

+/* -------------------------------------------------------------------------- *
+ *                                   OpenMM                                   *
+ * -------------------------------------------------------------------------- *
+ * This is part of the OpenMM molecular simulation toolkit originating from   *
+ * Simbios, the NIH National Center for Physics-Based Simulation of           *
+ * Biological Structures at Stanford, funded under the NIH Roadmap for        *
+ * Medical Research, grant U54 GM072970. See https://simtk.org.               *
+ *                                                                            *
+ * Portions copyright (c) 2008 Stanford University and the Authors.           *
+ * Authors: Peter Eastman                                                     *
+ * Contributors:                                                              *
+ *                                                                            *
+ * Permission is hereby granted, free of charge, to any person obtaining a    *
+ * copy of this software and associated documentation files (the "Software"), *
+ * to deal in the Software without restriction, including without limitation  *
+ * the rights to use, copy, modify, merge, publish, distribute, sublicense,   *
+ * and/or sell copies of the Software, and to permit persons to whom the      *
+ * Software is furnished to do so, subject to the following conditions:       *
+ *                                                                            *
+ * The above copyright notice and this permission notice shall be included in *
+ * all copies or substantial portions of the Software.                        *
+ *                                                                            *
+ * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
+ * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,   *
+ * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL    *
+ * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,    *
+ * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR      *
+ * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE  *
+ * USE OR OTHER DEALINGS IN THE SOFTWARE.                                     *
+ * -------------------------------------------------------------------------- */
+
+/**
+ * This tests the Cuda implementation of AndersenThermostat.
+ */
+
+#include "../../../tests/AssertionUtilities.h"
+#include "AndersenThermostat.h"
+#include "OpenMMContext.h"
+#include "CudaPlatform.h"
+#include "NonbondedForce.h"
+#include "System.h"
+#include "VerletIntegrator.h"
+#include "../src/SimTKUtilities/SimTKOpenMMRealType.h"
+#include "../src/sfmt/SFMT.h"
+#include <iostream>
+#include <vector>
+
+using namespace OpenMM;
+using namespace std;
+
+void testTemperature() {
+    const int numParticles = 8;
+    const double temp = 100.0;
+    const double collisionFreq = 10.0;
+    CudaPlatform platform;
+    System system(numParticles, 0);
+    VerletIntegrator integrator(0.01);
+    NonbondedForce* forceField = new NonbondedForce(numParticles, 0);
+    for (int i = 0; i < numParticles; ++i) {
+        system.setParticleMass(i, 2.0);
+        forceField->setParticleParameters(i, (i%2 == 0 ? 1.0 : -1.0), 1.0, 5.0);
+    }
+    system.addForce(forceField);
+    AndersenThermostat* thermstat = new AndersenThermostat(temp, collisionFreq);
+    system.addForce(thermstat);
+    OpenMMContext context(system, integrator, platform);
+    vector<Vec3> positions(numParticles);
+    for (int i = 0; i < numParticles; ++i)
+        positions[i] = Vec3((i%2 == 0 ? 2 : -2), (i%4 < 2 ? 2 : -2), (i < 4 ? 2 : -2));
+    context.setPositions(positions);
+    
+    // Let it equilibrate.
+    
+    integrator.step(10000);
+    
+    // Now run it for a while and see if the temperature is correct.
+    
+    double ke = 0.0;
+    for (int i = 0; i < 1000; ++i) {
+        State state = context.getState(State::Energy);
+        ke += state.getKineticEnergy();
+        integrator.step(1);
+    }
+    ke /= 1000;
+    double expected = 0.5*numParticles*3*BOLTZ*temp;
+    ASSERT_EQUAL_TOL(expected, ke, 3*expected/std::sqrt(1000.0));
+}
+
+int main() {
+    try {
+        testTemperature();
+    }
+    catch(const exception& e) {
+        cout << "exception: " << e.what() << endl;
+        return 1;
+    }
+    cout << "Done" << endl;
+    return 0;
+}