Initial unit testing; add integrator test

.travis.yml

@@ -67,12 +67,14 @@ script:
   - mkdir build && pushd build &&
     cmake -DCMAKE_CXX_COMPILER_LAUNCHER=ccache
           -DCMAKE_PREFIX_PATH="$HOME/Cabana;$HOME/kokkos"
+          -DCabanaMD_ENABLE_TESTING=ON
           -DCabanaMD_ENABLE_Serial=OFF
           -DCabanaMD_ENABLE_NNP=${NNP}
           -DN2P2_DIR=$HOME/build/n2p2
           ${CABANAMD_OPTS[@]}
           .. &&
     make -j4 VERBOSE=1 &&
+    make test CTEST_OUTPUT_ON_FAILURE=1 &&
     make format && git diff --exit-code &&
     popd
 

CMakeLists.txt

@@ -13,6 +13,25 @@ include(GNUInstallDirs)
 
 set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
 
+##---------------------------------------------------------------------------##
+# Download and unpack googletest
+##---------------------------------------------------------------------------##
+include(FetchContent)
+FetchContent_Declare(
+  googletest
+  GIT_REPOSITORY https://github.com/google/googletest.git
+  GIT_TAG        release-1.10.0
+)
+FetchContent_GetProperties(googletest)
+if(NOT googletest_POPULATED)
+  FetchContent_Populate(googletest)
+  add_subdirectory(${googletest_SOURCE_DIR} ${googletest_BINARY_DIR})
+endif()
+
+# Prevent GoogleTest from overriding our compiler/linker options
+# when building with Visual Studio
+set(gtest_force_shared_crt ON CACHE BOOL "" FORCE)
+
 ##---------------------------------------------------------------------------##
 # Set up main options (inherit from Kokkos and Cabana CMake)
 ##---------------------------------------------------------------------------##
@@ -62,7 +81,7 @@ add_subdirectory(src)
 add_subdirectory(bin)
 
 ##---------------------------------------------------------------------------##
-## Enable Tests?
+## Unit tests
 ##---------------------------------------------------------------------------##
 option(CabanaMD_ENABLE_TESTING "Build tests" OFF)
 if(CabanaMD_ENABLE_TESTING)
@@ -75,7 +94,7 @@ endif()
 ##---------------------------------------------------------------------------##
 find_package(CLANG_FORMAT)
 if(CLANG_FORMAT_FOUND)
-  file(GLOB_RECURSE FORMAT_SOURCES src/*.cpp src/*.h bin/*.cpp)
+  file(GLOB_RECURSE FORMAT_SOURCES src/*.cpp src/*.h bin/*.cpp unit_test/*.cpp unit_test/*.hpp)
   add_custom_target(format
     COMMAND ${CLANG_FORMAT_EXECUTABLE} -i -style=file ${FORMAT_SOURCES}
     DEPENDS ${FORMAT_SOURCES})

src/integrator_nve.h

@@ -70,6 +70,7 @@ class Integrator
   public:
     Integrator( t_System *s );
     ~Integrator() {}
+
     T_V_FLOAT timestep_size;
 
     void initial_integrate( t_System *s );

unit_test/CMakeLists.txt

@@ -0,0 +1,49 @@
+set(gtest_args --gtest_color=yes)
+
+##--------------------------------------------------------------------------##
+## On-node tests
+##--------------------------------------------------------------------------##
+macro(CabanaMD_add_tests)
+  cmake_parse_arguments(CABANAMD_UNIT_TEST "MPI" "" "NAMES" ${ARGN})
+  set(CABANAMD_UNIT_TEST_MPIEXEC_NUMPROCS 1 2)
+  if(MPIEXEC_MAX_NUMPROCS GREATER 2)
+    list(APPEND CABANAMD_UNIT_TEST_MPIEXEC_NUMPROCS ${MPIEXEC_MAX_NUMPROCS})
+  endif()
+  set(CABANAMD_UNIT_TEST_NUMTHREADS 1 2)
+  set(CABANAMD_UNIT_TEST_MAIN unit_test_main.cpp)
+
+  foreach(_device Serial OpenMP Cuda)
+    if(CabanaMD_ENABLE_${_device})
+      string(TOUPPER ${_device} _uppercase_device)
+      set(_dir ${CMAKE_CURRENT_BINARY_DIR}/${_uppercase_device})
+      file(MAKE_DIRECTORY ${_dir})
+      foreach(_test ${CABANAMD_UNIT_TEST_NAMES})
+        set(_file ${_dir}/tst${_test}_${_uppercase_device}.cpp)
+        file(WRITE ${_file}
+          "#include <Test${_uppercase_device}_Category.hpp>\n"
+          "#include <tst${_test}.hpp>\n"
+          )
+        set(_target ${_test}_test_${_uppercase_device})
+        add_executable(${_target} ${_file} ${CABANAMD_UNIT_TEST_MAIN})
+        target_include_directories(${_target} PRIVATE ${_dir} ${CMAKE_CURRENT_SOURCE_DIR})
+        target_link_libraries(${_target} PRIVATE CabanaMD gtest CabanaMD)
+
+        foreach(_np ${CABANAMD_UNIT_TEST_MPIEXEC_NUMPROCS})
+          if(_device STREQUAL THREADS OR _device STREQUAL OpenMP)
+            foreach(_thread ${CABANAMD_UNIT_TEST_NUMTHREADS})
+              add_test(NAME ${_target}_${_np}_${_thread} COMMAND
+                ${MPIEXEC_EXECUTABLE} ${MPIEXEC_NUMPROC_FLAG} ${_np} ${MPIEXEC_PREFLAGS}
+                ${_target} ${MPIEXEC_POSTFLAGS} ${gtest_args} --kokkos-threads=${_thread})
+            endforeach()
+          else()
+            add_test(NAME ${_target}_${_np} COMMAND
+              ${MPIEXEC_EXECUTABLE} ${MPIEXEC_NUMPROC_FLAG} ${_np} ${MPIEXEC_PREFLAGS}
+              ${_target} ${MPIEXEC_POSTFLAGsS} ${gtest_args})
+          endif()
+        endforeach()
+      endforeach()
+    endif()
+  endforeach()
+endmacro()
+
+CabanaMD_add_tests(MPI NAMES Integrator)

unit_test/TestCUDA_Category.hpp

@@ -0,0 +1,19 @@
+/****************************************************************************
+ * Copyright (c) 2018-2019 by the Cabana authors                            *
+ * All rights reserved.                                                     *
+ *                                                                          *
+ * This file is part of the Cabana library. Cabana is distributed under a   *
+ * BSD 3-clause license. For the licensing terms see the LICENSE file in    *
+ * the top-level directory.                                                 *
+ *                                                                          *
+ * SPDX-License-Identifier: BSD-3-Clause                                    *
+ ****************************************************************************/
+
+#ifndef CABANA_TEST_CUDA_CATEGORY_HPP
+#define CABANA_TEST_CUDA_CATEGORY_HPP
+
+#define TEST_CATEGORY cuda
+#define TEST_EXECSPACE Kokkos::Cuda
+#define TEST_MEMSPACE Kokkos::CudaSpace
+
+#endif // end CABANA_TEST_CUDA_CATEGORY_HPP

unit_test/TestCUDA_UVM_Category.hpp

@@ -0,0 +1,23 @@
+/****************************************************************************
+ * Copyright (c) 2018-2019 by the Cabana authors                            *
+ * All rights reserved.                                                     *
+ *                                                                          *
+ * This file is part of the Cabana library. Cabana is distributed under a   *
+ * BSD 3-clause license. For the licensing terms see the LICENSE file in    *
+ * the top-level directory.                                                 *
+ *                                                                          *
+ * SPDX-License-Identifier: BSD-3-Clause                                    *
+ ****************************************************************************/
+
+#ifndef CABANA_TEST_CUDAUVM_CATEGORY_HPP
+#define CABANA_TEST_CUDAUVM_CATEGORY_HPP
+
+#include <Kokkos_Cuda.hpp>
+
+#include <gtest/gtest.h>
+
+#define TEST_CATEGORY cuda_uvm
+#define TEST_EXECSPACE Kokkos::Cuda
+#define TEST_MEMSPACE Kokkos::CudaUVMSpace
+
+#endif // end CABANA_TEST_CUDAUVM_CATEGORY_HPP

unit_test/TestOPENMP_Category.hpp

@@ -0,0 +1,19 @@
+/****************************************************************************
+ * Copyright (c) 2018-2019 by the Cabana authors                            *
+ * All rights reserved.                                                     *
+ *                                                                          *
+ * This file is part of the Cabana library. Cabana is distributed under a   *
+ * BSD 3-clause license. For the licensing terms see the LICENSE file in    *
+ * the top-level directory.                                                 *
+ *                                                                          *
+ * SPDX-License-Identifier: BSD-3-Clause                                    *
+ ****************************************************************************/
+
+#ifndef CABANA_TEST_OPENMP_CATEGORY_HPP
+#define CABANA_TEST_OPENMP_CATEGORY_HPP
+
+#define TEST_CATEGORY openmp
+#define TEST_EXECSPACE Kokkos::OpenMP
+#define TEST_MEMSPACE Kokkos::HostSpace
+
+#endif // end CABANA_TEST_OPENMP_CATEGORY_HPP

unit_test/TestSERIAL_Category.hpp

@@ -0,0 +1,19 @@
+/****************************************************************************
+ * Copyright (c) 2018-2019 by the Cabana authors                            *
+ * All rights reserved.                                                     *
+ *                                                                          *
+ * This file is part of the Cabana library. Cabana is distributed under a   *
+ * BSD 3-clause license. For the licensing terms see the LICENSE file in    *
+ * the top-level directory.                                                 *
+ *                                                                          *
+ * SPDX-License-Identifier: BSD-3-Clause                                    *
+ ****************************************************************************/
+
+#ifndef CABANA_TEST_SERIAL_CATEGORY_HPP
+#define CABANA_TEST_SERIAL_CATEGORY_HPP
+
+#define TEST_CATEGORY serial
+#define TEST_EXECSPACE Kokkos::Serial
+#define TEST_MEMSPACE Kokkos::HostSpace
+
+#endif // end CABANA_TEST_SERIAL_CATEGORY_HPP

unit_test/tstIntegrator.hpp

@@ -0,0 +1,144 @@
+/****************************************************************************
+ * Copyright (c) 2018-2019 by the Cabana authors                            *
+ * All rights reserved.                                                     *
+ *                                                                          *
+ * This file is part of the Cabana library. Cabana is distributed under a   *
+ * BSD 3-clause license. For the licensing terms see the LICENSE file in    *
+ * the top-level directory.                                                 *
+ *                                                                          *
+ * SPDX-License-Identifier: BSD-3-Clause                                    *
+ ****************************************************************************/
+
+#include <integrator_nve.h>
+#include <system.h>
+
+#include <Cabana_Core.hpp>
+#include <Kokkos_Core.hpp>
+#include <Kokkos_Random.hpp>
+
+#include <gtest/gtest.h>
+
+#include <algorithm>
+#include <vector>
+
+namespace Test
+{
+//---------------------------------------------------------------------------//
+// Create particles.
+template <class t_System>
+t_System createParticles( const int num_particle, const int num_ghost,
+                          const double box_min, const double box_max )
+{
+    t_System system;
+    system.init();
+
+    // Manually setup what would be done in input
+    system.dt = 0.005;
+    system.mvv2e = 1.0;
+    system.mass( 0 ) = 1.0;
+
+    system.resize( num_particle );
+    system.N_local = num_particle - num_ghost;
+    system.N_ghost = num_ghost;
+
+    auto box = box_max - box_min;
+    system.domain_x = system.domain_y = system.domain_z = box;
+    system.domain_lo_x = system.domain_lo_y = system.domain_lo_z = box_min;
+    system.domain_hi_x = system.domain_hi_y = system.domain_hi_z = box_max;
+
+    system.slice_integrate();
+    auto x = system.x;
+    auto v = system.v;
+    auto f = system.f;
+    auto type = system.type;
+
+    using PoolType = Kokkos::Random_XorShift64_Pool<TEST_EXECSPACE>;
+    using RandomType = Kokkos::Random_XorShift64<TEST_EXECSPACE>;
+    PoolType pool( 342343901 );
+    auto random_coord_op = KOKKOS_LAMBDA( const int p )
+    {
+        auto gen = pool.get_state();
+        for ( int d = 0; d < 3; ++d )
+        {
+            x( p, d ) =
+                Kokkos::rand<RandomType, double>::draw( gen, box_min, box_max );
+            v( p, d ) =
+                Kokkos::rand<RandomType, double>::draw( gen, -1.0, 1.0 );
+            f( p, d ) =
+                Kokkos::rand<RandomType, double>::draw( gen, -1.0, 1.0 );
+            type( p ) = 0;
+        }
+        pool.free_state( gen );
+    };
+    Kokkos::RangePolicy<TEST_EXECSPACE> exec_policy( 0, num_particle );
+    Kokkos::parallel_for( exec_policy, random_coord_op );
+    Kokkos::fence();
+
+    return system;
+}
+
+//---------------------------------------------------------------------------//
+template <class t_System>
+void testIntegratorReversibility( int steps )
+{
+    // Create the AoSoA and fill with random particle positions
+    int num_particle = 1e3;
+    int num_ghost = 200;
+    double test_radius = 2.32;
+    double box_min = -5.3 * test_radius;
+    double box_max = 4.7 * test_radius;
+
+    t_System system =
+        createParticles<t_System>( num_particle, num_ghost, box_min, box_max );
+    Integrator<t_System> integrator( &system );
+
+    // Keep a copy of initial positions on the host
+    using DataTypes = Cabana::MemberTypes<double[3]>;
+    using AoSoA_t = Cabana::AoSoA<DataTypes, Kokkos::HostSpace>;
+    AoSoA_t x_aosoa_init( "x_init_host", num_particle );
+    auto x_init = Cabana::slice<0>( x_aosoa_init );
+    system.slice_x();
+    Cabana::deep_copy( x_init, system.x );
+
+    // Integrate one step
+    for ( int s = 0; s < steps; ++s )
+    {
+        integrator.initial_integrate( &system );
+        integrator.final_integrate( &system );
+    }
+
+    // Reverse system
+    system.slice_v();
+    for ( int p = 0; p < num_particle; ++p )
+        for ( int d = 0; d < 3; ++d )
+            system.v( p, d ) *= -1.0;
+
+    // Integrate back
+    for ( int s = 0; s < steps; ++s )
+    {
+        integrator.initial_integrate( &system );
+        integrator.final_integrate( &system );
+    }
+
+    // Make a copy of final results on the host
+    AoSoA_t x_aosoa_final( "x_final_host", num_particle );
+    auto x_final = Cabana::slice<0>( x_aosoa_final );
+    Cabana::deep_copy( x_final, system.x );
+
+    // Check the results
+    for ( int p = 0; p < num_particle; ++p )
+        for ( int d = 0; d < 3; ++d )
+            EXPECT_FLOAT_EQ( x_final( p, d ), x_init( p, d ) );
+}
+
+//---------------------------------------------------------------------------//
+// TESTS
+//---------------------------------------------------------------------------//
+TEST( TEST_CATEGORY, reversibility_test )
+{
+    testIntegratorReversibility<System<AoSoA6>>( 100 );
+}
+
+//---------------------------------------------------------------------------//
+
+} // end namespace Test

unit_test/unit_test_main.cpp

@@ -0,0 +1,28 @@
+/****************************************************************************
+ * Copyright (c) 2018-2019 by the Cabana authors                            *
+ * All rights reserved.                                                     *
+ *                                                                          *
+ * This file is part of the Cabana library. Cabana is distributed under a   *
+ * BSD 3-clause license. For the licensing terms see the LICENSE file in    *
+ * the top-level directory.                                                 *
+ *                                                                          *
+ * SPDX-License-Identifier: BSD-3-Clause                                    *
+ ****************************************************************************/
+
+#include <gtest/gtest.h>
+
+#include <Cabana_Core.hpp>
+#include <Kokkos_Core.hpp>
+
+#include <mpi.h>
+
+int main( int argc, char *argv[] )
+{
+    MPI_Init( &argc, &argv );
+    Kokkos::initialize( argc, argv );
+    ::testing::InitGoogleTest( &argc, argv );
+    int return_val = RUN_ALL_TESTS();
+    Kokkos::finalize();
+    MPI_Finalize();
+    return return_val;
+}