Add support for CUDA 11 (#3870)

Follow-up to #3611

Description of changes:
- Add support for CUDA 11
- Add CUDA 11 CI job

.gitlab-ci.yml

@@ -1,4 +1,4 @@
-image: docker.pkg.github.com/espressomd/docker/ubuntu-20.04:8a7d258889d87dcc9c96a200784b30b532d45b33
+image: docker.pkg.github.com/espressomd/docker/ubuntu-20.04:e583d4b2eb8eedd10068957f952bd67008475ee5
 
 stages:
   - prepare
@@ -114,7 +114,7 @@ no_rotation:
 ubuntu:wo-dependencies:
   <<: *global_job_definition
   stage: build
-  image: docker.pkg.github.com/espressomd/docker/ubuntu-wo-dependencies:fc7628d32de0fce605976ba9edebe7eff186e618
+  image: docker.pkg.github.com/espressomd/docker/ubuntu-wo-dependencies:e583d4b2eb8eedd10068957f952bd67008475ee5
   script:
     - export myconfig=maxset with_cuda=false make_check_unit_tests=false make_check_python=false
     - bash maintainer/CI/build_cmake.sh
@@ -199,6 +199,24 @@ clang-sanitizer:
     - linux
     - cuda
 
+cuda11-maxset:
+  <<: *global_job_definition
+  stage: build
+  image: docker.pkg.github.com/espressomd/docker/cuda:e583d4b2eb8eedd10068957f952bd67008475ee5
+  variables:
+     CC: 'gcc-9'
+     CXX: 'g++-9'
+  script:
+    - export myconfig=maxset with_cuda=true with_coverage=false test_timeout=900 srcdir=${CI_PROJECT_DIR}
+    - export with_scafacos=true with_stokesian_dynamics=true
+    - bash maintainer/CI/build_cmake.sh
+  tags:
+    - docker
+    - linux
+    - cuda
+  only:
+    - schedules
+
 cuda10-maxset:
   <<: *global_job_definition
   stage: build
@@ -230,11 +248,6 @@ cuda9-maxset:
     - export myconfig=maxset with_cuda=true with_coverage=true test_timeout=900 srcdir=${CI_PROJECT_DIR}
     - export with_scafacos=true with_stokesian_dynamics=true
     - bash maintainer/CI/build_cmake.sh
-  artifacts:
-    paths:
-    - build/
-    expire_in: 1 week
-  when: on_success
   tags:
     - docker
     - linux
@@ -457,7 +470,7 @@ check_cuda_maxset_no_gpu:
   <<: *global_job_definition
   stage: additional_checks
   when: on_success
-  needs: 
+  needs:
     - cuda10-maxset
   script:
     - export CUDA_VISIBLE_DEVICES=""
@@ -470,9 +483,9 @@ check_cuda_maxset_no_gpu:
 
 check_with_odd_no_of_processors:
   <<: *global_job_definition
-  stage: additional_checks 
+  stage: additional_checks
   when: on_success
-  needs: 
+  needs:
     - cuda10-maxset
   script:
     - cd ${CI_PROJECT_DIR}/build
@@ -507,7 +520,7 @@ deploy_sphinx_documentation:
   dependencies:
     - check_sphinx
   script:
-    - cd ${CI_PROJECT_DIR}/build/doc/sphinx/html && 
+    - cd ${CI_PROJECT_DIR}/build/doc/sphinx/html &&
       rsync -avz --delete -e "ssh -i ${HOME}/.ssh/espresso_rsa" ./ [email protected]:/home/espresso/public_html/html/doc
 
 deploy_doxygen_documentation:

cmake/FindCUDACompilerNVCC.cmake

@@ -50,8 +50,11 @@ list(APPEND CUDA_NVCC_FLAGS_MINSIZEREL -O2 -Xptxas=-O2 -Xcompiler=-Os -DNDEBUG)
 list(APPEND CUDA_NVCC_FLAGS_RELWITHDEBINFO -O2 -g -Xptxas=-O2 -Xcompiler=-O2,-g -DNDEBUG)
 list(APPEND CUDA_NVCC_FLAGS_COVERAGE -O3 -g -Xptxas=-O3 -Xcompiler=-Og,-g)
 list(APPEND CUDA_NVCC_FLAGS_RELWITHASSERT -O3 -g -Xptxas=-O3 -Xcompiler=-O3,-g)
+if(CMAKE_CUDA_COMPILER_VERSION VERSION_LESS 11)
+  list(APPEND CUDA_NVCC_FLAGS -gencode=arch=compute_30,code=sm_30)
+endif()
 list(APPEND CUDA_NVCC_FLAGS
-       -gencode=arch=compute_30,code=sm_30 -gencode=arch=compute_52,code=sm_52
+       -gencode=arch=compute_52,code=sm_52
        -gencode=arch=compute_52,code=compute_52 -std=c++${CMAKE_CUDA_STANDARD}
        $<$<BOOL:${WARNINGS_ARE_ERRORS}>:-Xcompiler=-Werror;-Xptxas=-Werror>
        $<$<BOOL:${CMAKE_OSX_SYSROOT}>:-Xcompiler=-isysroot;-Xcompiler=${CMAKE_OSX_SYSROOT}>)
@@ -60,6 +63,7 @@ function(find_gpu_library)
   cmake_parse_arguments(LIBRARY "REQUIRED" "NAMES;VARNAME" "" ${ARGN})
   list(APPEND LIBRARY_PATHS
        ${CUDA_TOOLKIT_ROOT_DIR}/lib64 ${CUDA_TOOLKIT_ROOT_DIR}/lib
+       ${CUDA_TOOLKIT_ROOT_DIR}/compat
        /usr/local/nvidia/lib /usr/lib/x86_64-linux-gnu)
   if(LIBRARY_REQUIRED)
     find_library(${LIBRARY_VARNAME} NAMES ${LIBRARY_NAMES} PATHS ${LIBRARY_PATHS} NO_DEFAULT_PATH REQUIRED)

maintainer/CI/build_docker.sh

@@ -31,6 +31,6 @@ make_check=${make_check}
 build_type=RelWithAssert
 myconfig=maxset
 EOF
-image="espressomd/docker-ubuntu-20.04:06b6216c7aa3555bcf28c90734dbb84e7285c96f"
+image="espressomd/docker-ubuntu-20.04:e583d4b2eb8eedd10068957f952bd67008475ee5"
 
 docker run -u espresso --env-file "${ENV_FILE}" -v "${PWD}:/travis" -it "${image}" /bin/bash -c "cp -r /travis .; cd travis && maintainer/CI/build_cmake.sh" || exit 1