## Summary `NbnxmSetupTest.CanCreateNbnxmGPU` test fails in CUDA GPU builds. ## Exact steps to reproduce Using current main branch (56e7168c5d8703e01562ef688f8b816f775cb711), with a CUDA build run `make check` ## For developers: Why is this important? `make check` should not fail. ## Relevant input files, logs and/or screenshots ``` [ RUN ] NbnxmSetupTest.CanCreateNbnxmGPU ========= Program hit cudaErrorInvalidValue (error 1) due to "invalid argument" on CUDA API call to cudaFree. ========= Saved host backtrace up to driver entry point at error ========= Host Frame: [0x441356] ========= in /lib/x86_64-linux-gnu/libcuda.so.1 ========= Host Frame:cudaFree [0x10c1ffe] ========= in /home/pszilard/projects/gromacs/gromacs-main/build_gcc11_cuda11.8/bin/../lib/libgromacs.so.9 ========= Host Frame:/home/pszilard/projects/gromacs/gromacs-main/src/gromacs/gpu_utils/devicebuffer.cuh:111:void freeDeviceBuffer<int*>(int**) [clone .isra.0] [0xe32af3] ========= in /home/pszilard/projects/gromacs/gromacs-main/build_gcc11_cuda11.8/bin/../lib/libgromacs.so.9 ========= Host Frame:/home/pszilard/projects/gromacs/gromacs-main/src/gromacs/nbnxm/nbnxm_gpu_data_mgmt.cpp:1174:Nbnxm::gpu_free(NbnxmGpu*) [0xe34dca] ========= in /home/pszilard/projects/gromacs/gromacs-main/build_gcc11_cuda11.8/bin/../lib/libgromacs.so.9 ========= Host Frame:/home/pszilard/projects/gromacs/gromacs-main/src/gromacs/nbnxm/nbnxm_setup.cpp:547:nonbonded_verlet_t::~nonbonded_verlet_t() [0x604204] ========= in /home/pszilard/projects/gromacs/gromacs-main/build_gcc11_cuda11.8/bin/../lib/libgromacs.so.9 ========= Host Frame:/home/pszilard/projects/gromacs/gromacs-main/api/nblib/tests/nbnxmsetup.cpp:231:nblib::test::(anonymous namespace)::NbnxmSetupTest_CanCreateNbnxmGPU_Test::TestBody() [0x3cfd2] ========= in /home/pszilard/projects/gromacs/gromacs-main/build_gcc11_cuda11.8/bin/nblib-setup-test ========= Host Frame:/home/pszilard/projects/gromacs/gromacs-main/src/external/googletest/googletest/src/gtest.cc:2681:void testing::internal::HandleExceptionsInMethodIfSupported<testing::Test, void>(testing::Test*, void (testing::Test::*)(), char const*) [0x5b4bf] ========= in /home/pszilard/projects/gromacs/gromacs-main/build_gcc11_cuda11.8/bin/../lib/libgtest.so.1.13.0 ========= Host Frame:/home/pszilard/projects/gromacs/gromacs-main/src/external/googletest/googletest/src/gtest.cc:2686:testing::Test::Run() [0x4b646] ========= in /home/pszilard/projects/gromacs/gromacs-main/build_gcc11_cuda11.8/bin/../lib/libgtest.so.1.13.0 ========= Host Frame:/home/pszilard/projects/gromacs/gromacs-main/src/external/googletest/googletest/src/gtest.cc:2845:testing::TestInfo::Run() [0x4b805] ========= in /home/pszilard/projects/gromacs/gromacs-main/build_gcc11_cuda11.8/bin/../lib/libgtest.so.1.13.0 ========= Host Frame:/home/pszilard/projects/gromacs/gromacs-main/src/external/googletest/googletest/src/gtest.cc:2977:testing::TestSuite::Run() [0x4bdd9] ========= in /home/pszilard/projects/gromacs/gromacs-main/build_gcc11_cuda11.8/bin/../lib/libgtest.so.1.13.0 ========= Host Frame:/home/pszilard/projects/gromacs/gromacs-main/src/external/googletest/googletest/src/gtest.cc:5891:testing::internal::UnitTestImpl::RunAllTests() [0x5129f] ========= in /home/pszilard/projects/gromacs/gromacs-main/build_gcc11_cuda11.8/bin/../lib/libgtest.so.1.13.0 ========= Host Frame:/home/pszilard/projects/gromacs/gromacs-main/src/external/googletest/googletest/src/gtest.cc:2681:bool testing::internal::HandleExceptionsInMethodIfSupported<testing::internal::UnitTestImpl, bool>(testing::internal::UnitTestImpl*, bool (testing::internal::UnitTestImpl::*)(), char const*) [0x5ba87] ========= in /home/pszilard/projects/gromacs/gromacs-main/build_gcc11_cuda11.8/bin/../lib/libgtest.so.1.13.0 ========= Host Frame:/home/pszilard/projects/gromacs/gromacs-main/src/external/googletest/googletest/src/gtest.cc:5458:testing::UnitTest::Run() [0x4b8c5] ========= in /home/pszilard/projects/gromacs/gromacs-main/build_gcc11_cuda11.8/bin/../lib/libgtest.so.1.13.0 ========= Host Frame:/home/pszilard/projects/gromacs/gromacs-main/src/testutils/unittest_main.cpp:95:main [0x26dd7] ========= in /home/pszilard/projects/gromacs/gromacs-main/build_gcc11_cuda11.8/bin/nblib-setup-test ========= Host Frame:../sysdeps/nptl/libc_start_call_main.h:58:__libc_start_call_main [0x29d90] ========= in /lib/x86_64-linux-gnu/libc.so.6 ========= Host Frame:../csu/libc-start.c:379:__libc_start_main [0x29e40] ========= in /lib/x86_64-linux-gnu/libc.so.6 ========= Host Frame:_start [0x26ff5] ========= in /home/pszilard/projects/gromacs/gromacs-main/build_gcc11_cuda11.8/bin/nblib-setup-test ========= ------------------------------------------------------- Program: nblib-setup-test, version 2024-dev-20231011-e2f029baac Source file: src/gromacs/gpu_utils/devicebuffer.cuh (line 111) Function: freeDeviceBuffer<int*>(int**)::<lambda()> Assertion failed: Condition: stat == cudaSuccess Freeing of the device buffer failed. CUDA error #1 (cudaErrorInvalidValue): invalid argument. For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors ------------------------------------------------------- ========= Target application returned an error ========= ERROR SUMMARY: 1 error ``` ## Possible fixes