Activate SYCL build on CI

diff --git a/admin/gitlab-ci/global.gitlab-ci.yml b/admin/gitlab-ci/global.gitlab-ci.yml
index c3a4bf30f71abc0aa6ee7f71d59cb73e8739b7d4..2463fa96b43269894b04ab2cc947fa9171e4f116 100644 (file)
--- a/admin/gitlab-ci/global.gitlab-ci.yml
+++ b/admin/gitlab-ci/global.gitlab-ci.yml
@@ -52,6 +52,11 @@
     CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
     CMAKE_GPU_OPTIONS: -DGMX_GPU=OpenCL
 
+.use-sycl:
+  variables:
+    CMAKE_PRECISION_OPTIONS: "-DGMX_DOUBLE=OFF"
+    CMAKE_GPU_OPTIONS: -DGMX_GPU=SYCL
+
 # Base definition for using gcc.
 .use-gcc:base:
   variables:

diff --git a/admin/gitlab-ci/gromacs.gitlab-ci.yml b/admin/gitlab-ci/gromacs.gitlab-ci.yml
index b96b584497238209a858792c2378ab2d13c9408b..f5c9ea23ca64588048e3af5dc8b0740ae5a40c8e 100644 (file)
--- a/admin/gitlab-ci/gromacs.gitlab-ci.yml
+++ b/admin/gitlab-ci/gromacs.gitlab-ci.yml
@@ -312,6 +312,16 @@ gromacs:oneapi-2021.1-beta09-opencl:configure:
   variables:
     COMPILER_MAJOR_VERSION: 2021
 
+gromacs:oneapi-2021.1-beta09-sycl:configure:
+  extends:
+   - .gromacs:base:configure
+   - .use-oneapi:base
+   - .use-sycl
+   - .rules:merge-and-post-merge-acceptance
+  image: gromacs/cmake-3.17.2-oneapi-2021.1-beta09-master
+  variables:
+    COMPILER_MAJOR_VERSION: 2021
+
 gromacs:clang-UBSAN:configure:
   extends:
     - .gromacs:base:configure
@@ -540,6 +550,17 @@ gromacs:oneapi-2021.1-beta09-opencl:build:
   needs:
     - job: gromacs:oneapi-2021.1-beta09-opencl:configure
 
+gromacs:oneapi-2021.1-beta09-sycl:build:
+  extends:
+    - .variables:default
+    - .gromacs:base:build
+    - .use-ccache
+    - .use-oneapi:base
+    - .rules:merge-and-post-merge-acceptance
+  image: gromacs/cmake-3.17.2-oneapi-2021.1-beta09-master
+  needs:
+    - job: gromacs:oneapi-2021.1-beta09-sycl:configure
+
 gromacs:clang-9-mpi:build:
   extends:
     - .variables:default
@@ -794,6 +815,15 @@ gromacs:oneapi-2021.1-beta09-opencl:test:
   needs:
     - job: gromacs:oneapi-2021.1-beta09-opencl:build
 
+gromacs:oneapi-2021.1-beta09-sycl:test:
+  extends:
+    - .gromacs:base:test
+    - .use-oneapi:base
+    - .rules:post-merge-acceptance
+  image: gromacs/cmake-3.17.2-oneapi-2021.1-beta09-master
+  needs:
+    - job: gromacs:oneapi-2021.1-beta09-sycl:build
+
 gromacs:clang-9-mpi:test:
   extends:
     - .gromacs:base:test
@@ -948,6 +978,16 @@ gromacs:oneapi-2021.1-beta09-opencl:regressiontest:
     - job: gromacs:oneapi-2021.1-beta09-opencl:build
     - job: regressiontests:prepare
 
+gromacs:oneapi-2021.1-beta09-sycl:regressiontest:
+  extends:
+    - .gromacs:base:regressiontest
+    - .use-oneapi:base
+    - .rules:post-merge-acceptance
+  image: gromacs/cmake-3.17.2-oneapi-2021.1-beta09-master
+  needs:
+    - job: gromacs:oneapi-2021.1-beta09-sycl:build
+    - job: regressiontests:prepare
+
 gromacs:gcc-8-cuda-11.0:release:test:
   extends:
     - .gromacs:base:test

diff --git a/src/gromacs/ewald/pme.cpp b/src/gromacs/ewald/pme.cpp
index 912216964c66a664b8de8c460a5629e43cb3aa2f..76051509ecd8d499821b82fd8ed07e7bf290a18d 100644 (file)
--- a/src/gromacs/ewald/pme.cpp
+++ b/src/gromacs/ewald/pme.cpp
@@ -163,6 +163,10 @@ bool pme_gpu_supports_build(std::string* error)
     {
         errorReasons.emplace_back("a non-GPU build");
     }
+    if (GMX_GPU_SYCL)
+    {
+        errorReasons.emplace_back("SYCL build"); // SYCL-TODO
+    }
     return addMessageIfNotSupported(errorReasons, error);
 }
 
@@ -235,7 +239,10 @@ static bool pme_gpu_check_restrictions(const gmx_pme_t* pme, std::string* error)
     {
         errorReasons.emplace_back("non-GPU build of GROMACS");
     }
-
+    if (GMX_GPU_SYCL)
+    {
+        errorReasons.emplace_back("SYCL build of GROMACS"); // SYCL-TODO
+    }
     return addMessageIfNotSupported(errorReasons, error);
 }
 

diff --git a/src/gromacs/gpu_utils/gpu_utils.cpp b/src/gromacs/gpu_utils/gpu_utils.cpp
index 1379ba83ce97f0947b4e3caeaded6ac8df35c3d6..eb26ce0a8e16a5e381363add1747f7f2c5169c39 100644 (file)
--- a/src/gromacs/gpu_utils/gpu_utils.cpp
+++ b/src/gromacs/gpu_utils/gpu_utils.cpp
@@ -79,5 +79,9 @@ bool buildSupportsNonbondedOnGpu(std::string* error)
     {
         errorReasons.emplace_back("non-GPU build of GROMACS");
     }
+    if (GMX_GPU_SYCL)
+    {
+        errorReasons.emplace_back("SYCL build of GROMACS");
+    }
     return addMessageIfNotSupported(errorReasons, error);
 }

diff --git a/src/gromacs/hardware/device_management_sycl.cpp b/src/gromacs/hardware/device_management_sycl.cpp
index 236c2d2ab35827547b2cb82e6d80af73303484cc..0c142e0001dacb5476c40fa3b57bc7398dc49127 100644 (file)
--- a/src/gromacs/hardware/device_management_sycl.cpp
+++ b/src/gromacs/hardware/device_management_sycl.cpp
@@ -118,10 +118,9 @@ static DeviceStatus isDeviceCompatible(const cl::sycl::device& syclDevice)
 static bool isDeviceFunctional(const cl::sycl::device& syclDevice, std::string* errorMessage)
 {
     static const int numThreads = 8;
-    cl::sycl::queue  queue;
     try
     {
-        queue = cl::sycl::queue(syclDevice);
+        cl::sycl::queue          queue(syclDevice);
         cl::sycl::buffer<int, 1> buffer(numThreads);
         queue.submit([&](cl::sycl::handler& cgh) {
                  auto d_buffer = buffer.get_access<cl::sycl::access::mode::discard_write>(cgh);
@@ -202,7 +201,7 @@ std::vector<std::unique_ptr<DeviceInformation>> findDevices()
         deviceInfos[i]->syclDevice = syclDevice;
         deviceInfos[i]->status     = checkDevice(i, *deviceInfos[i]);
         deviceInfos[i]->deviceVendor =
-                getDeviceVendor(syclDevice.get_info<sycl::info::device::vendor>());
+                getDeviceVendor(syclDevice.get_info<sycl::info::device::vendor>().c_str());
     }
     return deviceInfos;
 }

diff --git a/src/gromacs/taskassignment/decidegpuusage.cpp b/src/gromacs/taskassignment/decidegpuusage.cpp
index 3ec7ce027e3bb3c0fed3876f0a7bb0315e517789..020e6187c1803268c0991549b8f02a2b0a369df2 100644 (file)
--- a/src/gromacs/taskassignment/decidegpuusage.cpp
+++ b/src/gromacs/taskassignment/decidegpuusage.cpp
@@ -319,7 +319,7 @@ bool decideWhetherToUseGpusForNonbonded(const TaskTarget          nonbondedTarge
 
     // If we get here, then the user permitted GPUs, which we should
     // use for nonbonded interactions.
-    return gpusWereDetected;
+    return buildSupportsNonbondedOnGpu && gpusWereDetected;
 }
 
 bool decideWhetherToUseGpusForPme(const bool              useGpuForNonbonded,