Reimplement constant acceleration groups
[alexxy/gromacs.git] / src / gromacs / mdrun / runner.cpp
index 3bf1d5071cd6d9d21bb56dd62ad182f178488c99..313b4ebb3409d37d90631281a3121e7e7a661bec 100644 (file)
@@ -203,8 +203,8 @@ static DevelopmentFeatureFlags manageDevelopmentFeatures(const gmx::MDLogger& md
 {
     DevelopmentFeatureFlags devFlags;
 
-    devFlags.enableGpuBufferOps =
-            GMX_GPU_CUDA && useGpuForNonbonded && (getenv("GMX_USE_GPU_BUFFER_OPS") != nullptr);
+    devFlags.enableGpuBufferOps = (GMX_GPU_CUDA || GMX_GPU_SYCL) && useGpuForNonbonded
+                                  && (getenv("GMX_USE_GPU_BUFFER_OPS") != nullptr);
     devFlags.enableGpuHaloExchange = GMX_MPI && GMX_GPU_CUDA && getenv("GMX_GPU_DD_COMMS") != nullptr;
     devFlags.forceGpuUpdateDefault = (getenv("GMX_FORCE_UPDATE_DEFAULT_GPU") != nullptr) || GMX_FAHCORE;
     devFlags.enableGpuPmePPComm = GMX_MPI && GMX_GPU_CUDA && getenv("GMX_GPU_PME_PP_COMMS") != nullptr;
@@ -907,6 +907,7 @@ int Mdrunner::mdrunner()
                     hw_opt.nthreads_tmpi);
             useGpuForPme = decideWhetherToUseGpusForPmeWithThreadMpi(useGpuForNonbonded,
                                                                      pmeTarget,
+                                                                     pmeFftTarget,
                                                                      numAvailableDevices,
                                                                      userGpuTaskAssignment,
                                                                      *hwinfo_,
@@ -969,13 +970,6 @@ int Mdrunner::mdrunner()
     GMX_RELEASE_ASSERT(inputrec != nullptr, "All ranks should have a valid inputrec now");
     partialDeserializedTpr.reset(nullptr);
 
-    GMX_RELEASE_ASSERT(
-            !inputrec->useConstantAcceleration,
-            "Linear acceleration has been removed in GROMACS 2022, and was broken for many years "
-            "before that. Use GROMACS 4.5 or earlier if you need this feature.");
-
-    // Now we decide whether to use the domain decomposition machinery.
-    // Note that this does not necessarily imply actually using multiple domains.
     // Now the number of ranks is known to all ranks, and each knows
     // the inputrec read by the master rank. The ranks can now all run
     // the task-deciding functions and will agree on the result
@@ -1012,6 +1006,7 @@ int Mdrunner::mdrunner()
                 gpusWereDetected);
         useGpuForPme    = decideWhetherToUseGpusForPme(useGpuForNonbonded,
                                                     pmeTarget,
+                                                    pmeFftTarget,
                                                     userGpuTaskAssignment,
                                                     *hwinfo_,
                                                     *inputrec,