Removed unused PME gather functionality

This code path has never been used since being introduced in
2747fc481b7110a, so we should simplify. It also avoids compiling extra
GPU kernels that were also never used.

Updated reference data now that there's half as many cases to cover.

Change-Id: Ia6bc7d1161fb76dad5715234ff820759bde0d81c

diff --git a/src/gromacs/ewald/pme.h b/src/gromacs/ewald/pme.h
index f1f829e445690537f14b3811c74877ed51121a95..7ead72cdcc21d8fd6d6c35be33d60a3f969258b3 100644 (file)
--- a/src/gromacs/ewald/pme.h
+++ b/src/gromacs/ewald/pme.h
@@ -100,14 +100,6 @@ enum class PmeRunMode
     Mixed, //!< Mixed mode: only spread and gather run on GPU; FFT and solving are done on CPU.
 };
 
-//! PME gathering output forces treatment
-enum class PmeForceOutputHandling
-{
-    Set,             /**< Gather simply writes into provided force buffer */
-    ReduceWithInput, /**< Gather adds its output to the buffer.
-                        On GPU, that means additional H2D copy before the kernel launch. */
-};
-
 /*! \brief Return the smallest allowed PME grid size for \p pmeOrder */
 int minimalPmeGridSize(int pmeOrder);
 
@@ -377,13 +369,9 @@ GPU_FUNC_QUALIFIER void pme_gpu_launch_complex_transforms(gmx_pme_t* GPU_FUNC_AR
  *
  * \param[in]  pme               The PME data structure.
  * \param[in]  wcycle            The wallclock counter.
- * \param[in]  forceTreatment    Tells how data should be treated. The gathering kernel either
- * stores the output reciprocal forces into the host array, or copies its contents to the GPU first
- *                               and accumulates. The reduction is non-atomic.
  */
 GPU_FUNC_QUALIFIER void pme_gpu_launch_gather(const gmx_pme_t* GPU_FUNC_ARGUMENT(pme),
-                                              gmx_wallcycle*   GPU_FUNC_ARGUMENT(wcycle),
-                                              PmeForceOutputHandling GPU_FUNC_ARGUMENT(forceTreatment)) GPU_FUNC_TERM;
+                                              gmx_wallcycle* GPU_FUNC_ARGUMENT(wcycle)) GPU_FUNC_TERM;
 
 /*! \brief
  * Attempts to complete PME GPU tasks.

diff --git a/src/gromacs/ewald/pme_gather.clh b/src/gromacs/ewald/pme_gather.clh
index 8ade47919adcbff6dd4dfd5c28074b0fe85b5de3..02b42de15150628eaf25ae7000ed37ac030c677c 100644 (file)
--- a/src/gromacs/ewald/pme_gather.clh
+++ b/src/gromacs/ewald/pme_gather.clh
@@ -43,8 +43,6 @@
  *
  * - atomsPerBlock which expresses how many atoms are processed by a single work group
  * - order which is a PME interpolation order
- * - overwriteForces must evaluate to either true or false to specify whether the kernel
- * overwrites or reduces into the forces buffer
  * - wrapX and wrapY must evaluate to either true or false to specify whether the grid overlap
  * in dimension X/Y is to be used
  *
@@ -383,14 +381,7 @@ __kernel void CUSTOMIZED_KERNEL_NAME(pme_gather_kernel)(const struct PmeOpenCLKe
             if (globalOutputCheck)
             {
                 const float outputForceComponent = sm_forces[outputIndexLocal];
-                if (overwriteForces)
-                {
-                    gm_forces[outputIndexGlobal] = outputForceComponent;
-                }
-                else
-                {
-                    gm_forces[outputIndexGlobal] += outputForceComponent;
-                }
+                gm_forces[outputIndexGlobal]     = outputForceComponent;
             }
         }
     }

diff --git a/src/gromacs/ewald/pme_gather.cu b/src/gromacs/ewald/pme_gather.cu
index 63635aac36b10b5031a769a09f9fc907140baf7c..e95e9609e7c2b3042cd1eeba4bf662ab9daabeda 100644 (file)
--- a/src/gromacs/ewald/pme_gather.cu
+++ b/src/gromacs/ewald/pme_gather.cu
@@ -213,15 +213,14 @@ __device__ __forceinline__ void reduce_atom_forces(float3* __restrict__ sm_force
  * The grid is assumed to be wrapped in dimension Z.
  *
  * \tparam[in] order                The PME order (must be 4 currently).
- * \tparam[in] overwriteForces      True: the forces are written to the output buffer;
- *                                  False: the forces are added non-atomically to the output buffer (e.g. to the bonded forces).
  * \tparam[in] wrapX                Tells if the grid is wrapped in the X dimension.
  * \tparam[in] wrapY                Tells if the grid is wrapped in the Y dimension.
  * \tparam[in] readGlobal           Tells if we should read spline values from global memory
- * \tparam[in] useOrderThreads      Tells if we should use order threads per atom (order*order used if false)
+ * \tparam[in] useOrderThreads      Tells if we should use order threads per atom
+ *                                   (order*order used if false)
  * \param[in]  kernelParams         All the PME GPU data.
  */
-template<const int order, const bool overwriteForces, const bool wrapX, const bool wrapY, const bool readGlobal, const bool useOrderThreads>
+template<const int order, const bool wrapX, const bool wrapY, const bool readGlobal, const bool useOrderThreads>
 __launch_bounds__(c_gatherMaxThreadsPerBlock, c_gatherMinBlocksPerMP) __global__
         void pme_gather_kernel(const PmeGpuCudaKernelParams kernelParams)
 {
@@ -462,25 +461,14 @@ __launch_bounds__(c_gatherMaxThreadsPerBlock, c_gatherMinBlocksPerMP) __global__
             if (globalOutputCheck)
             {
                 const float outputForceComponent = ((float*)sm_forces)[outputIndexLocal];
-                if (overwriteForces)
-                {
-                    gm_forces[outputIndexGlobal] = outputForceComponent;
-                }
-                else
-                {
-                    gm_forces[outputIndexGlobal] += outputForceComponent;
-                }
+                gm_forces[outputIndexGlobal]     = outputForceComponent;
             }
         }
     }
 }
 
 //! Kernel instantiations
-template __global__ void pme_gather_kernel<4, true, true, true, true, true>(const PmeGpuCudaKernelParams);
-template __global__ void pme_gather_kernel<4, true, true, true, true, false>(const PmeGpuCudaKernelParams);
-template __global__ void pme_gather_kernel<4, false, true, true, true, true>(const PmeGpuCudaKernelParams);
-template __global__ void pme_gather_kernel<4, false, true, true, true, false>(const PmeGpuCudaKernelParams);
-template __global__ void pme_gather_kernel<4, true, true, true, false, true>(const PmeGpuCudaKernelParams);
-template __global__ void pme_gather_kernel<4, true, true, true, false, false>(const PmeGpuCudaKernelParams);
-template __global__ void pme_gather_kernel<4, false, true, true, false, true>(const PmeGpuCudaKernelParams);
-template __global__ void pme_gather_kernel<4, false, true, true, false, false>(const PmeGpuCudaKernelParams);
+template __global__ void pme_gather_kernel<4, true, true, true, true>(const PmeGpuCudaKernelParams);
+template __global__ void pme_gather_kernel<4, true, true, true, false>(const PmeGpuCudaKernelParams);
+template __global__ void pme_gather_kernel<4, true, true, false, true>(const PmeGpuCudaKernelParams);
+template __global__ void pme_gather_kernel<4, true, true, false, false>(const PmeGpuCudaKernelParams);

diff --git a/src/gromacs/ewald/pme_gpu.cpp b/src/gromacs/ewald/pme_gpu.cpp
index 44fafc205cd37934be755c51ea34c38d415aaac5..b125a414bb9c85c0edaa2d6335842847245a1c8d 100644 (file)
--- a/src/gromacs/ewald/pme_gpu.cpp
+++ b/src/gromacs/ewald/pme_gpu.cpp
@@ -274,7 +274,7 @@ void pme_gpu_launch_complex_transforms(gmx_pme_t* pme, gmx_wallcycle* wcycle)
     GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
 }
 
-void pme_gpu_launch_gather(const gmx_pme_t* pme, gmx_wallcycle gmx_unused* wcycle, PmeForceOutputHandling forceTreatment)
+void pme_gpu_launch_gather(const gmx_pme_t* pme, gmx_wallcycle gmx_unused* wcycle)
 {
     GMX_ASSERT(pme_gpu_active(pme), "This should be a GPU run of PME but it is not enabled.");
 
@@ -287,7 +287,7 @@ void pme_gpu_launch_gather(const gmx_pme_t* pme, gmx_wallcycle gmx_unused* wcycl
     wallcycle_sub_start_nocount(wcycle, ewcsLAUNCH_GPU_PME);
     const unsigned int gridIndex = 0;
     real*              fftgrid   = pme->fftgrid[gridIndex];
-    pme_gpu_gather(pme->gpu, forceTreatment, reinterpret_cast<float*>(fftgrid));
+    pme_gpu_gather(pme->gpu, reinterpret_cast<float*>(fftgrid));
     wallcycle_sub_stop(wcycle, ewcsLAUNCH_GPU_PME);
     wallcycle_stop(wcycle, ewcLAUNCH_GPU);
 }

diff --git a/src/gromacs/ewald/pme_gpu_internal.cpp b/src/gromacs/ewald/pme_gpu_internal.cpp
index 1aa2052907a0d643ad5a01c03fdbf3b98248def4..78bf617dbe8843f6ec3340ef66cf9412d90ef89f 100644 (file)
--- a/src/gromacs/ewald/pme_gpu_internal.cpp
+++ b/src/gromacs/ewald/pme_gpu_internal.cpp
@@ -1385,14 +1385,10 @@ void pme_gpu_solve(const PmeGpu* pmeGpu, t_complex* h_grid, GridOrdering gridOrd
  * \param[in]  pmeGpu                   The PME GPU structure.
  * \param[in]  useOrderThreadsPerAtom   bool controlling if we should use order or order*order threads per atom
  * \param[in]  readSplinesFromGlobal    bool controlling if we should write spline data to global memory
- * \param[in]  forceTreatment           Controls if the forces from the gather should increment or replace the input forces.
  *
  * \return Pointer to CUDA kernel
  */
-inline auto selectGatherKernelPtr(const PmeGpu*          pmeGpu,
-                                  bool                   useOrderThreadsPerAtom,
-                                  bool                   readSplinesFromGlobal,
-                                  PmeForceOutputHandling forceTreatment)
+inline auto selectGatherKernelPtr(const PmeGpu* pmeGpu, bool useOrderThreadsPerAtom, bool readSplinesFromGlobal)
 
 {
     PmeGpuProgramImpl::PmeKernelHandle kernelPtr = nullptr;
@@ -1401,44 +1397,30 @@ inline auto selectGatherKernelPtr(const PmeGpu*          pmeGpu,
     {
         if (useOrderThreadsPerAtom)
         {
-            kernelPtr = (forceTreatment == PmeForceOutputHandling::Set)
-                                ? pmeGpu->programHandle_->impl_->gatherKernelReadSplinesThPerAtom4
-                                : pmeGpu->programHandle_->impl_->gatherReduceWithInputKernelReadSplinesThPerAtom4;
+            kernelPtr = pmeGpu->programHandle_->impl_->gatherKernelReadSplinesThPerAtom4;
         }
         else
         {
-            kernelPtr = (forceTreatment == PmeForceOutputHandling::Set)
-                                ? pmeGpu->programHandle_->impl_->gatherKernelReadSplines
-                                : pmeGpu->programHandle_->impl_->gatherReduceWithInputKernelReadSplines;
+            kernelPtr = pmeGpu->programHandle_->impl_->gatherKernelReadSplines;
         }
     }
     else
     {
         if (useOrderThreadsPerAtom)
         {
-            kernelPtr = (forceTreatment == PmeForceOutputHandling::Set)
-                                ? pmeGpu->programHandle_->impl_->gatherKernelThPerAtom4
-                                : pmeGpu->programHandle_->impl_->gatherReduceWithInputKernelThPerAtom4;
+            kernelPtr = pmeGpu->programHandle_->impl_->gatherKernelThPerAtom4;
         }
         else
         {
-            kernelPtr = (forceTreatment == PmeForceOutputHandling::Set)
-                                ? pmeGpu->programHandle_->impl_->gatherKernel
-                                : pmeGpu->programHandle_->impl_->gatherReduceWithInputKernel;
+            kernelPtr = pmeGpu->programHandle_->impl_->gatherKernel;
         }
     }
     return kernelPtr;
 }
 
 
-void pme_gpu_gather(PmeGpu* pmeGpu, PmeForceOutputHandling forceTreatment, const float* h_grid)
+void pme_gpu_gather(PmeGpu* pmeGpu, const float* h_grid)
 {
-    /* Copying the input CPU forces for reduction */
-    if (forceTreatment != PmeForceOutputHandling::Set)
-    {
-        pme_gpu_copy_input_forces(pmeGpu);
-    }
-
     const auto& settings = pmeGpu->settings;
     if (!settings.performGPUFFT || settings.copyAllOutputs)
     {
@@ -1481,9 +1463,9 @@ void pme_gpu_gather(PmeGpu* pmeGpu, PmeForceOutputHandling forceTreatment, const
 
     // TODO test different cache configs
 
-    int                                timingId  = gtPME_GATHER;
-    PmeGpuProgramImpl::PmeKernelHandle kernelPtr = selectGatherKernelPtr(
-            pmeGpu, useOrderThreadsPerAtom, readGlobal || (!recalculateSplines), forceTreatment);
+    int                                timingId = gtPME_GATHER;
+    PmeGpuProgramImpl::PmeKernelHandle kernelPtr =
+            selectGatherKernelPtr(pmeGpu, useOrderThreadsPerAtom, readGlobal || (!recalculateSplines));
     // TODO design kernel selection getters and make PmeGpu a friend of PmeGpuProgramImpl
 
     pme_gpu_start_timing(pmeGpu, timingId);

diff --git a/src/gromacs/ewald/pme_gpu_internal.h b/src/gromacs/ewald/pme_gpu_internal.h
index 2816a22addc5bb885a7fadff1a30f5680f8f1a60..fe55b07c4cba4bc506e659f00b94ee127bef5a8e 100644 (file)
--- a/src/gromacs/ewald/pme_gpu_internal.h
+++ b/src/gromacs/ewald/pme_gpu_internal.h
@@ -382,12 +382,9 @@ GPU_FUNC_QUALIFIER void pme_gpu_solve(const PmeGpu* GPU_FUNC_ARGUMENT(pmeGpu),
  * A GPU force gathering function.
  *
  * \param[in]     pmeGpu           The PME GPU structure.
- * \param[in]     forceTreatment   Tells how data in h_forces should be treated.
- *                                 TODO: determine efficiency/balance of host/device-side
  * reductions. \param[in]     h_grid           The host-side grid buffer (used only in testing mode)
  */
-GPU_FUNC_QUALIFIER void pme_gpu_gather(PmeGpu*                GPU_FUNC_ARGUMENT(pmeGpu),
-                                       PmeForceOutputHandling GPU_FUNC_ARGUMENT(forceTreatment),
+GPU_FUNC_QUALIFIER void pme_gpu_gather(PmeGpu*      GPU_FUNC_ARGUMENT(pmeGpu),
                                        const float* GPU_FUNC_ARGUMENT(h_grid)) GPU_FUNC_TERM;
 
 /*! \brief Sets the device pointer to coordinate data

diff --git a/src/gromacs/ewald/pme_gpu_program_impl.cu b/src/gromacs/ewald/pme_gpu_program_impl.cu
index 019bc3f2aaa67a034a8c0059b683796dd133966c..14b165c7839d8343ffa99e73328974427768f6c6 100644 (file)
--- a/src/gromacs/ewald/pme_gpu_program_impl.cu
+++ b/src/gromacs/ewald/pme_gpu_program_impl.cu
@@ -88,19 +88,15 @@ extern template void pme_solve_kernel<GridOrdering::XYZ, true>(const PmeGpuCudaK
 extern template void pme_solve_kernel<GridOrdering::YZX, false>(const PmeGpuCudaKernelParams);
 extern template void pme_solve_kernel<GridOrdering::YZX, true>(const PmeGpuCudaKernelParams);
 
-template<const int order, const bool overwriteForces, const bool wrapX, const bool wrapY, const bool readGlobal, const bool orderThreads>
+template<const int order, const bool wrapX, const bool wrapY, const bool readGlobal, const bool orderThreads>
 void pme_gather_kernel(const PmeGpuCudaKernelParams kernelParams);
 
 // Add extern declarations to inform that there will be a definition
 // provided in another translation unit.
-extern template void pme_gather_kernel<c_pmeOrder, true, c_wrapX, c_wrapY, true, true>(const PmeGpuCudaKernelParams);
-extern template void pme_gather_kernel<c_pmeOrder, true, c_wrapX, c_wrapY, false, true>(const PmeGpuCudaKernelParams);
-extern template void pme_gather_kernel<c_pmeOrder, false, c_wrapX, c_wrapY, true, true>(const PmeGpuCudaKernelParams);
-extern template void pme_gather_kernel<c_pmeOrder, false, c_wrapX, c_wrapY, false, true>(const PmeGpuCudaKernelParams);
-extern template void pme_gather_kernel<c_pmeOrder, true, c_wrapX, c_wrapY, true, false>(const PmeGpuCudaKernelParams);
-extern template void pme_gather_kernel<c_pmeOrder, true, c_wrapX, c_wrapY, false, false>(const PmeGpuCudaKernelParams);
-extern template void pme_gather_kernel<c_pmeOrder, false, c_wrapX, c_wrapY, true, false>(const PmeGpuCudaKernelParams);
-extern template void pme_gather_kernel<c_pmeOrder, false, c_wrapX, c_wrapY, false, false>(const PmeGpuCudaKernelParams);
+extern template void pme_gather_kernel<c_pmeOrder, c_wrapX, c_wrapY, true, true>(const PmeGpuCudaKernelParams);
+extern template void pme_gather_kernel<c_pmeOrder, c_wrapX, c_wrapY, false, true>(const PmeGpuCudaKernelParams);
+extern template void pme_gather_kernel<c_pmeOrder, c_wrapX, c_wrapY, true, false>(const PmeGpuCudaKernelParams);
+extern template void pme_gather_kernel<c_pmeOrder, c_wrapX, c_wrapY, false, false>(const PmeGpuCudaKernelParams);
 
 PmeGpuProgramImpl::PmeGpuProgramImpl(const DeviceInformation* /* deviceInfo */)
 {
@@ -129,21 +125,14 @@ PmeGpuProgramImpl::PmeGpuProgramImpl(const DeviceInformation* /* deviceInfo */)
     spreadKernel = pme_spline_and_spread_kernel<c_pmeOrder, false, true, c_wrapX, c_wrapY, true, false>;
     spreadKernelThPerAtom4 =
             pme_spline_and_spread_kernel<c_pmeOrder, false, true, c_wrapX, c_wrapY, true, true>;
-    gatherKernel            = pme_gather_kernel<c_pmeOrder, true, c_wrapX, c_wrapY, false, false>;
-    gatherKernelThPerAtom4  = pme_gather_kernel<c_pmeOrder, true, c_wrapX, c_wrapY, false, true>;
-    gatherKernelReadSplines = pme_gather_kernel<c_pmeOrder, true, c_wrapX, c_wrapY, true, false>;
-    gatherKernelReadSplinesThPerAtom4 = pme_gather_kernel<c_pmeOrder, true, c_wrapX, c_wrapY, true, true>;
-    gatherReduceWithInputKernel = pme_gather_kernel<c_pmeOrder, false, c_wrapX, c_wrapY, false, false>;
-    gatherReduceWithInputKernelThPerAtom4 =
-            pme_gather_kernel<c_pmeOrder, false, c_wrapX, c_wrapY, false, true>;
-    gatherReduceWithInputKernelReadSplines =
-            pme_gather_kernel<c_pmeOrder, false, c_wrapX, c_wrapY, true, false>;
-    gatherReduceWithInputKernelReadSplinesThPerAtom4 =
-            pme_gather_kernel<c_pmeOrder, false, c_wrapX, c_wrapY, true, true>;
-    solveXYZKernel       = pme_solve_kernel<GridOrdering::XYZ, false>;
-    solveXYZEnergyKernel = pme_solve_kernel<GridOrdering::XYZ, true>;
-    solveYZXKernel       = pme_solve_kernel<GridOrdering::YZX, false>;
-    solveYZXEnergyKernel = pme_solve_kernel<GridOrdering::YZX, true>;
+    gatherKernel            = pme_gather_kernel<c_pmeOrder, c_wrapX, c_wrapY, false, false>;
+    gatherKernelThPerAtom4  = pme_gather_kernel<c_pmeOrder, c_wrapX, c_wrapY, false, true>;
+    gatherKernelReadSplines = pme_gather_kernel<c_pmeOrder, c_wrapX, c_wrapY, true, false>;
+    gatherKernelReadSplinesThPerAtom4 = pme_gather_kernel<c_pmeOrder, c_wrapX, c_wrapY, true, true>;
+    solveXYZKernel                    = pme_solve_kernel<GridOrdering::XYZ, false>;
+    solveXYZEnergyKernel              = pme_solve_kernel<GridOrdering::XYZ, true>;
+    solveYZXKernel                    = pme_solve_kernel<GridOrdering::YZX, false>;
+    solveYZXEnergyKernel              = pme_solve_kernel<GridOrdering::YZX, true>;
 }
 
 PmeGpuProgramImpl::~PmeGpuProgramImpl() {}

diff --git a/src/gromacs/ewald/pme_gpu_program_impl.h b/src/gromacs/ewald/pme_gpu_program_impl.h
index f42179598ea0fbf082f7fde28589c7b7e32377d9..2c79f20a71ba53e49827489b4d91f9b53fb32fb6 100644 (file)
--- a/src/gromacs/ewald/pme_gpu_program_impl.h
+++ b/src/gromacs/ewald/pme_gpu_program_impl.h
@@ -126,12 +126,8 @@ struct PmeGpuProgramImpl
      */
     size_t gatherWorkGroupSize;
 
-    PmeKernelHandle gatherReduceWithInputKernel;
-    PmeKernelHandle gatherReduceWithInputKernelThPerAtom4;
     PmeKernelHandle gatherKernel;
     PmeKernelHandle gatherKernelThPerAtom4;
-    PmeKernelHandle gatherReduceWithInputKernelReadSplines;
-    PmeKernelHandle gatherReduceWithInputKernelReadSplinesThPerAtom4;
     PmeKernelHandle gatherKernelReadSplines;
     PmeKernelHandle gatherKernelReadSplinesThPerAtom4;
     //@}

diff --git a/src/gromacs/ewald/pme_gpu_program_impl_ocl.cpp b/src/gromacs/ewald/pme_gpu_program_impl_ocl.cpp
index ae319b2c283c07b3f00391c7066a5f7cd3fe32e2..ec220c7c2a7983ef09375d68e4451dc50fa05ff3 100644 (file)
--- a/src/gromacs/ewald/pme_gpu_program_impl_ocl.cpp
+++ b/src/gromacs/ewald/pme_gpu_program_impl_ocl.cpp
@@ -92,7 +92,6 @@ PmeGpuProgramImpl::~PmeGpuProgramImpl()
     stat |= clReleaseKernel(splineKernel);
     stat |= clReleaseKernel(spreadKernel);
     stat |= clReleaseKernel(gatherKernel);
-    stat |= clReleaseKernel(gatherReduceWithInputKernel);
     stat |= clReleaseKernel(solveXYZKernel);
     stat |= clReleaseKernel(solveXYZEnergyKernel);
     stat |= clReleaseKernel(solveYZXKernel);
@@ -229,12 +228,6 @@ void PmeGpuProgramImpl::compileKernels(const DeviceInformation* deviceInfo)
             gatherKernelReadSplines = kernel;
             checkRequiredWarpSize(gatherKernel, kernelNamesBuffer.data(), deviceInfo);
         }
-        else if (!strcmp(kernelNamesBuffer.data(), "pmeGatherReduceWithInputKernel"))
-        {
-            gatherReduceWithInputKernel            = kernel;
-            gatherReduceWithInputKernelReadSplines = kernel;
-            checkRequiredWarpSize(gatherReduceWithInputKernel, kernelNamesBuffer.data(), deviceInfo);
-        }
         else if (!strcmp(kernelNamesBuffer.data(), "pmeSolveYZXKernel"))
         {
             solveYZXKernel = kernel;

diff --git a/src/gromacs/ewald/pme_only.cpp b/src/gromacs/ewald/pme_only.cpp
index fdcc50a5a1cd0cca615e45a130404e9ab1dbed47..0425cf4ef2ee6e2d2778ae1befbe1b5f035c7da8 100644 (file)
--- a/src/gromacs/ewald/pme_only.cpp
+++ b/src/gromacs/ewald/pme_only.cpp
@@ -712,7 +712,7 @@ int gmx_pmeonly(struct gmx_pme_t*         pme,
 
             pme_gpu_launch_spread(pme, xReadyOnDevice, wcycle);
             pme_gpu_launch_complex_transforms(pme, wcycle);
-            pme_gpu_launch_gather(pme, wcycle, PmeForceOutputHandling::Set);
+            pme_gpu_launch_gather(pme, wcycle);
             output = pme_gpu_wait_finish_task(pme, pmeFlags, wcycle);
             pme_gpu_reinit_computation(pme, wcycle);
         }

diff --git a/src/gromacs/ewald/pme_program.cl b/src/gromacs/ewald/pme_program.cl
index 091658d489608019f587f1ee21f9ef8801d4a386..6b6aab6d2d4fc40e7b6c35bd7c3d471731a297b7 100644 (file)
--- a/src/gromacs/ewald/pme_program.cl
+++ b/src/gromacs/ewald/pme_program.cl
@@ -95,17 +95,8 @@
 #define atomsPerBlock (c_gatherWorkGroupSize / threadsPerAtom)
 
 // gather
-#define overwriteForces 1
 #define CUSTOMIZED_KERNEL_NAME(x) pmeGatherKernel
 #include "pme_gather.clh"
-#undef overwriteForces
-#undef CUSTOMIZED_KERNEL_NAME
-
-// gather with reduction
-#define overwriteForces 0
-#define CUSTOMIZED_KERNEL_NAME(x) pmeGatherReduceWithInputKernel
-#include "pme_gather.clh"
-#undef overwriteForces
 #undef CUSTOMIZED_KERNEL_NAME
 
 

diff --git a/src/gromacs/ewald/tests/pmegathertest.cpp b/src/gromacs/ewald/tests/pmegathertest.cpp
index 82003b203abf1319fa9872e43756879d05c26719..08d2716e20ce8b0d2ac7a7d142e18d7f3aca6bb6 100644 (file)
--- a/src/gromacs/ewald/tests/pmegathertest.cpp
+++ b/src/gromacs/ewald/tests/pmegathertest.cpp
@@ -214,7 +214,7 @@ typedef std::map<size_t, AtomSizedData> InputDataByAtomCount;
  * The rest of the atom-related input data - gridline indices, spline theta values, spline dtheta
  * values, atom charges - is looked up in the inputAtomDataSets_ test fixture variable.
  */
-typedef std::tuple<Matrix3x3, int, IVec, SparseRealGridValuesInput, PmeForceOutputHandling, size_t> GatherInputParameters;
+typedef std::tuple<Matrix3x3, int, IVec, SparseRealGridValuesInput, size_t> GatherInputParameters;
 
 //! Test fixture
 class PmeGatherTest : public ::testing::TestWithParam<GatherInputParameters>
@@ -263,8 +263,7 @@ public:
         IVec                      gridSize;
         size_t                    atomCount;
         SparseRealGridValuesInput nonZeroGridValues;
-        PmeForceOutputHandling    inputForceTreatment;
-        std::tie(box, pmeOrder, gridSize, nonZeroGridValues, inputForceTreatment, atomCount) = GetParam();
+        std::tie(box, pmeOrder, gridSize, nonZeroGridValues, atomCount) = GetParam();
         auto inputAtomData       = s_inputAtomDataSets_[atomCount];
         auto inputAtomSplineData = inputAtomData.splineDataByPmeOrder[pmeOrder];
 
@@ -294,12 +293,9 @@ public:
             /* Describing the test uniquely */
             SCOPED_TRACE(
                     formatString("Testing force gathering with %s %sfor PME grid size %d %d %d"
-                                 ", order %d, %zu atoms, %s",
+                                 ", order %d, %zu atoms",
                                  codePathToString(codePath), context->getDescription().c_str(),
-                                 gridSize[XX], gridSize[YY], gridSize[ZZ], pmeOrder, atomCount,
-                                 (inputForceTreatment == PmeForceOutputHandling::ReduceWithInput)
-                                         ? "with reduction"
-                                         : "without reduction"));
+                                 gridSize[XX], gridSize[YY], gridSize[ZZ], pmeOrder, atomCount));
 
             PmeSafePointer pmeSafe = pmeInitWrapper(&inputRec, codePath, context->getDeviceInfo(),
                                                     context->getPmeGpuProgram(), box);
@@ -326,7 +322,7 @@ public:
             auto forces = ForcesVector(inputForcesFull).subArray(0, atomCount);
 
             /* Running the force gathering itself */
-            pmePerformGather(pmeSafe.get(), codePath, inputForceTreatment, forces);
+            pmePerformGather(pmeSafe.get(), codePath, forces);
             pmeFinalizeTest(pmeSafe.get(), codePath);
 
             /* Check the output forces correctness */
@@ -354,8 +350,6 @@ INSTANTIATE_TEST_CASE_P(SaneInput,
                                            ::testing::ValuesIn(pmeOrders),
                                            ::testing::ValuesIn(c_sampleGridSizes),
                                            ::testing::ValuesIn(c_sampleGrids),
-                                           ::testing::Values(PmeForceOutputHandling::Set,
-                                                             PmeForceOutputHandling::ReduceWithInput),
                                            ::testing::ValuesIn(atomCounts)));
 
 } // namespace

diff --git a/src/gromacs/ewald/tests/pmetestcommon.cpp b/src/gromacs/ewald/tests/pmetestcommon.cpp
index 891e7bb048612a4005f7c8e2dc3b10ba15da9f72..3d61db3f248324096d01a911ef86673b15df2fad 100644 (file)
--- a/src/gromacs/ewald/tests/pmetestcommon.cpp
+++ b/src/gromacs/ewald/tests/pmetestcommon.cpp
@@ -397,17 +397,16 @@ void pmePerformSolve(const gmx_pme_t*  pme,
 }
 
 //! PME force gathering
-void pmePerformGather(gmx_pme_t* pme, CodePath mode, PmeForceOutputHandling inputTreatment, ForcesVector& forces)
+void pmePerformGather(gmx_pme_t* pme, CodePath mode, ForcesVector& forces)
 {
     PmeAtomComm* atc       = &(pme->atc[0]);
     const index  atomCount = atc->numAtoms();
     GMX_RELEASE_ASSERT(forces.ssize() == atomCount, "Invalid force buffer size");
-    const bool forceReductionWithInput = (inputTreatment == PmeForceOutputHandling::ReduceWithInput);
-    const real   scale                 = 1.0;
-    const size_t threadIndex           = 0;
-    const size_t gridIndex             = 0;
-    real*        pmegrid               = pme->pmegrid[gridIndex].grid.grid;
-    real*        fftgrid               = pme->fftgrid[gridIndex];
+    const real   scale       = 1.0;
+    const size_t threadIndex = 0;
+    const size_t gridIndex   = 0;
+    real*        pmegrid     = pme->pmegrid[gridIndex].grid.grid;
+    real*        fftgrid     = pme->fftgrid[gridIndex];
 
     switch (mode)
     {
@@ -420,7 +419,7 @@ void pmePerformGather(gmx_pme_t* pme, CodePath mode, PmeForceOutputHandling inpu
             }
             copy_fftgrid_to_pmegrid(pme, fftgrid, pmegrid, gridIndex, pme->nthread, threadIndex);
             unwrap_periodic_pmegrid(pme, pmegrid);
-            gather_f_bsplines(pme, pmegrid, !forceReductionWithInput, atc, &atc->spline[threadIndex], scale);
+            gather_f_bsplines(pme, pmegrid, true, atc, &atc->spline[threadIndex], scale);
             break;
 
         case CodePath::GPU:
@@ -429,11 +428,7 @@ void pmePerformGather(gmx_pme_t* pme, CodePath mode, PmeForceOutputHandling inpu
             PmeOutput output = pme_gpu_getOutput(*pme, GMX_PME_CALC_F);
             GMX_ASSERT(forces.size() == output.forces_.size(),
                        "Size of force buffers did not match");
-            if (forceReductionWithInput)
-            {
-                std::copy(std::begin(forces), std::end(forces), std::begin(output.forces_));
-            }
-            pme_gpu_gather(pme->gpu, inputTreatment, reinterpret_cast<float*>(fftgrid));
+            pme_gpu_gather(pme->gpu, reinterpret_cast<float*>(fftgrid));
             std::copy(std::begin(output.forces_), std::end(output.forces_), std::begin(forces));
         }
         break;

diff --git a/src/gromacs/ewald/tests/pmetestcommon.h b/src/gromacs/ewald/tests/pmetestcommon.h
index d6377bd455bb161645d1da56aa7f752fd42aa7fa..ed919e80f852aad9d9de407567d04feaa542ada2 100644 (file)
--- a/src/gromacs/ewald/tests/pmetestcommon.h
+++ b/src/gromacs/ewald/tests/pmetestcommon.h
@@ -152,10 +152,9 @@ void pmePerformSolve(const gmx_pme_t*  pme,
                      GridOrdering      gridOrdering,
                      bool              computeEnergyAndVirial);
 //! PME force gathering
-void pmePerformGather(gmx_pme_t*             pme,
-                      CodePath               mode,
-                      PmeForceOutputHandling inputTreatment,
-                      ForcesVector&          forces); //NOLINT(google-runtime-references)
+void pmePerformGather(gmx_pme_t*    pme,
+                      CodePath      mode,
+                      ForcesVector& forces); //NOLINT(google-runtime-references)
 //! PME test finalization before fetching the outputs
 void pmeFinalizeTest(const gmx_pme_t* pme, CodePath mode);
 

diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_10.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_10.xml
index 46d659b611b56def4007b5cee3cac5ee39c537d1..adf3e3259efdef269a6b90b53adb172d4d21d86a 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_10.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_10.xml
@@ -4,14 +4,14 @@
   <Sequence Name="Forces">
     <Int Name="Length">2</Int>
     <Vector>
-      <Real Name="X">-4.2362713136143704</Real>
-      <Real Name="Y">-2.3275379753649541</Real>
-      <Real Name="Z">-11.746263473883745</Real>
+      <Real Name="X">-3.4582204419484599</Real>
+      <Real Name="Y">-3.9969224751666577</Real>
+      <Real Name="Z">-9.9756355772564991</Real>
     </Vector>
     <Vector>
-      <Real Name="X">0.57636324498554081</Real>
-      <Real Name="Y">-0.013594713514657464</Real>
-      <Real Name="Z">-6.1436686744664879</Real>
+      <Real Name="X">-0.067954884757908562</Real>
+      <Real Name="Y">-0.85449341275494772</Real>
+      <Real Name="Z">-5.12573966904852</Real>
     </Vector>
   </Sequence>
 </ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_100.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_100.xml
deleted file mode 100644 (file)
index 265805b..0000000
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_100.xml
+++ /dev/null
@@ -1,17 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Sequence Name="Forces">
-    <Int Name="Length">2</Int>
-    <Vector>
-      <Real Name="X">0.019999999552965164</Real>
-      <Real Name="Y">0.87000000476837158</Real>
-      <Real Name="Z">0.94999998807907104</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">2.6940571045158022</Real>
-      <Real Name="Y">2.1019189996213141</Real>
-      <Real Name="Z">-0.21251856629141863</Real>
-    </Vector>
-  </Sequence>
-</ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_101.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_101.xml
deleted file mode 100644 (file)
index 32fa955..0000000
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_101.xml
+++ /dev/null
@@ -1,72 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Sequence Name="Forces">
-    <Int Name="Length">13</Int>
-    <Vector>
-      <Real Name="X">0.019999999552965164</Real>
-      <Real Name="Y">0.87000000476837158</Real>
-      <Real Name="Z">0.94999998807907104</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">0.6600000262260437</Real>
-      <Real Name="Y">0.67000001668930054</Real>
-      <Real Name="Z">0.37999999523162842</Real>
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-    <Vector>
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-      <Real Name="Y">0.039999999105930328</Real>
-      <Real Name="Z">0.93999999761581421</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">0.54000002145767212</Real>
-      <Real Name="Y">0.75999999046325684</Real>
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-    <Vector>
-      <Real Name="X">-0.19104463336113997</Real>
-      <Real Name="Y">-16.083563532509753</Real>
-      <Real Name="Z">2.8065205292802267</Real>
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-    <Vector>
-      <Real Name="X">-2.6398356036393578</Real>
-      <Real Name="Y">-0.91018032292522766</Real>
-      <Real Name="Z">0.93368498675769429</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">0.31999999284744263</Real>
-      <Real Name="Y">0.34999999403953552</Real>
-      <Real Name="Z">0.61000001430511475</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">0.27000001072883606</Real>
-      <Real Name="Y">0.98000001907348633</Real>
-      <Real Name="Z">0.82999998331069946</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">0.10999999940395355</Real>
-      <Real Name="Y">0.30000001192092896</Real>
-      <Real Name="Z">0.41999998688697815</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">0.94999998807907104</Real>
-      <Real Name="Y">0.68999999761581421</Real>
-      <Real Name="Z">0.57999998331069946</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">0.28999999165534973</Real>
-      <Real Name="Y">0.10000000149011612</Real>
-      <Real Name="Z">0.68000000715255737</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">0.93999999761581421</Real>
-      <Real Name="Y">0.62000000476837158</Real>
-      <Real Name="Z">0.50999999046325684</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">0.4699999988079071</Real>
-      <Real Name="Y">0.039999999105930328</Real>
-      <Real Name="Z">0.4699999988079071</Real>
-    </Vector>
-  </Sequence>
-</ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_102.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_102.xml
deleted file mode 100644 (file)
index 3a17deb..0000000
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_102.xml
+++ /dev/null
@@ -1,12 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Sequence Name="Forces">
-    <Int Name="Length">1</Int>
-    <Vector>
-      <Real Name="X">-8.0544456082501288</Real>
-      <Real Name="Y">-11.923968234039531</Real>
-      <Real Name="Z">1.9257328983388657</Real>
-    </Vector>
-  </Sequence>
-</ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_103.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_103.xml
deleted file mode 100644 (file)
index 0d9ee08..0000000
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_103.xml
+++ /dev/null
@@ -1,17 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Sequence Name="Forces">
-    <Int Name="Length">2</Int>
-    <Vector>
-      <Real Name="X">-0.59903073971265186</Real>
-      <Real Name="Y">-1.6350310136998707</Real>
-      <Real Name="Z">-2.6446765062295143</Real>
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-    <Vector>
-      <Real Name="X">-7.7106240328717144</Real>
-      <Real Name="Y">-1.2779139061856373</Real>
-      <Real Name="Z">2.2200763403785335</Real>
-    </Vector>
-  </Sequence>
-</ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_104.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_104.xml
deleted file mode 100644 (file)
index 45fa915..0000000
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_104.xml
+++ /dev/null
@@ -1,72 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Sequence Name="Forces">
-    <Int Name="Length">13</Int>
-    <Vector>
-      <Real Name="X">0</Real>
-      <Real Name="Y">0</Real>
-      <Real Name="Z">0</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">0</Real>
-      <Real Name="Y">0</Real>
-      <Real Name="Z">0</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">0</Real>
-      <Real Name="Y">0</Real>
-      <Real Name="Z">0</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">0</Real>
-      <Real Name="Y">0</Real>
-      <Real Name="Z">0</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">-0.060088412760632121</Real>
-      <Real Name="Y">-1.4519790167692483</Real>
-      <Real Name="Z">0.24378158880830342</Real>
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-    <Vector>
-      <Real Name="X">0</Real>
-      <Real Name="Y">0</Real>
-      <Real Name="Z">0</Real>
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-    <Vector>
-      <Real Name="X">0</Real>
-      <Real Name="Y">0</Real>
-      <Real Name="Z">0</Real>
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-    <Vector>
-      <Real Name="X">-1.3603736897226484</Real>
-      <Real Name="Y">-1.4452674741283262</Real>
-      <Real Name="Z">-0.088156767496452001</Real>
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-    <Vector>
-      <Real Name="X">0</Real>
-      <Real Name="Y">0</Real>
-      <Real Name="Z">0</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">0</Real>
-      <Real Name="Y">0</Real>
-      <Real Name="Z">0</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">0</Real>
-      <Real Name="Y">0</Real>
-      <Real Name="Z">0</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">0</Real>
-      <Real Name="Y">0</Real>
-      <Real Name="Z">0</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">0</Real>
-      <Real Name="Y">0</Real>
-      <Real Name="Z">0</Real>
-    </Vector>
-  </Sequence>
-</ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_105.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_105.xml
deleted file mode 100644 (file)
index 862e11a..0000000
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_105.xml
+++ /dev/null
@@ -1,12 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Sequence Name="Forces">
-    <Int Name="Length">1</Int>
-    <Vector>
-      <Real Name="X">-8.0344456086971636</Real>
-      <Real Name="Y">-11.05396822927116</Real>
-      <Real Name="Z">2.8757328864179366</Real>
-    </Vector>
-  </Sequence>
-</ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_106.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_106.xml
deleted file mode 100644 (file)
index 1c21fd0..0000000
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_106.xml
+++ /dev/null
@@ -1,17 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Sequence Name="Forces">
-    <Int Name="Length">2</Int>
-    <Vector>
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-      <Real Name="Y">-0.76503100893149911</Real>
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-    <Vector>
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-      <Real Name="Y">-0.60791388949633673</Real>
-      <Real Name="Z">2.6000763356101619</Real>
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-  </Sequence>
-</ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_107.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_107.xml
deleted file mode 100644 (file)
index 9a18786..0000000
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_107.xml
+++ /dev/null
@@ -1,72 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Sequence Name="Forces">
-    <Int Name="Length">13</Int>
-    <Vector>
-      <Real Name="X">0.019999999552965164</Real>
-      <Real Name="Y">0.87000000476837158</Real>
-      <Real Name="Z">0.94999998807907104</Real>
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-    <Vector>
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-      <Real Name="Y">0.67000001668930054</Real>
-      <Real Name="Z">0.37999999523162842</Real>
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-    <Vector>
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-      <Real Name="Y">0.039999999105930328</Real>
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-    <Vector>
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-    <Vector>
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-      <Real Name="Y">-1.1419790143850626</Real>
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-    <Vector>
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-      <Real Name="Z">0.34999999403953552</Real>
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-    <Vector>
-      <Real Name="X">0.31999999284744263</Real>
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-    <Vector>
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-    <Vector>
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-    <Vector>
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-    <Vector>
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-    <Vector>
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-    <Vector>
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deleted file mode 100644 (file)
index b8d7398..0000000
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index 935b88e..0000000
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index b5d4abc..0000000
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index 5634d4e..0000000
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index 8df22aa42b501689e5d5379afe29f7627741831c..32b9f451efd5eca2101ceaded2fc3d5b34f7f479 100644 (file)
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deleted file mode 100644 (file)
index d1ecbf9..0000000
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index 672c139..0000000
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deleted file mode 100644 (file)
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_126.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_126.xml
deleted file mode 100644 (file)
index bd4621e..0000000
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deleted file mode 100644 (file)
index 63f2ba6..0000000
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deleted file mode 100644 (file)
index d33540d..0000000
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deleted file mode 100644 (file)
index 83d377c..0000000
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deleted file mode 100644 (file)
index 340efaf..0000000
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_15.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_15.xml
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+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_15.xml
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_17.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_17.xml
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--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_17.xml
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_18.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_18.xml
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+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_18.xml
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@@ -4,14 +4,14 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_20.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_20.xml
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--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_20.xml
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_24.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_24.xml
index 9f65a9d98330f255951fee01a73a5eac7c8d9f18..fb5bbfcd5aa7576675428bc5bb2100902ca3debe 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_24.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_24.xml
@@ -4,9 +4,9 @@
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-      <Real Name="Y">1.0239161111946307</Real>
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_25.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_25.xml
index da6834cfde8278093d6ed074bfed0707ec87b0cc..bde9921db6667d1a046e0785f743a287ac847780 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_25.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_25.xml
@@ -9,9 +9,9 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_26.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_26.xml
index 64e514723ced3177cab32b14729030078a3af31a..440ae9f6182195b22fbadc13b090216537413386 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_26.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_26.xml
@@ -4,9 +4,9 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_27.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_27.xml
index 79179ca9fcfd7260ea205417256653c68b078e28..015696753483be8306662aa39b6f269122a50cbe 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_27.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_27.xml
@@ -4,9 +4,9 @@
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-      <Real Name="Y">1.8939161159630022</Real>
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_28.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_28.xml
index 49d85f3a43d36764f576da1a99dc25d8040fe3d9..75f89f2d3a5d96f0512ff1ff62fe945e3a861a5a 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_28.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_28.xml
@@ -4,14 +4,14 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_29.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_29.xml
index 271e8e1bcc581f0776eac33cd06596e9032ec5a3..043cabb341e3c3b1556a65f8d8b05918df2bf13b 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_29.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_29.xml
@@ -4,69 +4,69 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_3.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_3.xml
index 8c011cef78644f5f8a1f9c83ece43b237d38d28d..f9540fbb9376adadc43d20dc13095bd4b4fd2b37 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_3.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_3.xml
@@ -4,9 +4,9 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_30.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_30.xml
index f812d5cf0af0f59c3aa2867205fe0421ccf02e76..ab73bb477ea42fe5dd0baf8ca35dd7b421c96305 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_30.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_30.xml
@@ -4,9 +4,9 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_31.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_31.xml
index 1dd998ae50c6daabf9793b2024993fc5e4472f0a..2de56c45b427850636c65c9d5c371b22cdd82f88 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_31.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_31.xml
@@ -4,14 +4,14 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_32.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_32.xml
index 28f1061a2a48a8dbe9dad6bc9b6631b0a4ac17f7..79bbf3b0e2befe55ee9e09dd6dc309c6305f2fd9 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_32.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_32.xml
@@ -4,9 +4,9 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_33.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_33.xml
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--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_33.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_33.xml
@@ -4,9 +4,9 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_34.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_34.xml
index 7c8a85aca7e542dbbd94c6755d92e9ea09f5c28c..ce158bbce5efd8ad4811f0b3a5855eee4b09ce83 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_34.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_34.xml
@@ -4,14 +4,14 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_35.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_35.xml
index cf4222c6be1502a433681c448a428848ceae946d..7968b98e6476676df08b5642810f4ebb6f2e3a45 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_35.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_35.xml
@@ -4,69 +4,69 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_36.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_36.xml
index 4c5cf09410c13244c561b4627f4dd4689cd9071c..571aef36b81eca980c22d39691891267cf6e9c6a 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_36.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_36.xml
@@ -4,9 +4,9 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_37.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_37.xml
index 515e4103be24a743a3e9a512890af2bfa8b24317..f59a29786c28bfb1efe4950a153b5035036f76a0 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_37.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_37.xml
@@ -9,9 +9,9 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_38.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_38.xml
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--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_38.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_38.xml
@@ -24,14 +24,14 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_39.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_39.xml
index 4bf64f36c2a15110999e15dce2f51cbb0f9fcacc..2b89260977076cbf0f70a970843737aa25207478 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_39.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_39.xml
@@ -4,9 +4,9 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_4.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_4.xml
index f40c696953e9d9f0698dffb7161ca1a580afba6c..a985a7b5bb8adc1518310cc919cc00dea778d376 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_4.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_4.xml
@@ -4,14 +4,14 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_40.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_40.xml
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--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_40.xml
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@@ -4,14 +4,14 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_41.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_41.xml
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--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_41.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_41.xml
@@ -4,69 +4,69 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_42.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_42.xml
index 61df0e832a3062a564dce473fd755cae923fdded..5f5962404fcb48e2b0c784bf39ef85cc18d92cca 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_42.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_42.xml
@@ -4,9 +4,9 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_43.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_43.xml
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--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_43.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_43.xml
@@ -4,14 +4,14 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_44.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_44.xml
index bc152230623d8443cb8e8f1650a599f595b67377..ef02889786b4972c6adee6c8c5ab9f4d6c4659d5 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_44.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_44.xml
@@ -24,9 +24,14 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_45.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_45.xml
index 7441c778876cc8f1198b818eac254c99af49b4e7..759360dfb5cb219fab7c15fbeec5c50aa8ccdbcc 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_45.xml
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_46.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_46.xml
index 5ca4468fd8fa2fb0aeeefba6905e66ab6fdf07a8..e86b6ed4273899b92c556e48d3b52b518be988ce 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_46.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_46.xml
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_47.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_47.xml
index 0d6f646015538967d3076fd376c437e5960eff1d..993c18dbf6c1d08e802b82495896d45db1e69aa4 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_47.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_47.xml
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_48.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_48.xml
index fb5bbfcd5aa7576675428bc5bb2100902ca3debe..b0c8d113577fd57cd8c1695ee12497289df8ee38 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_48.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_48.xml
@@ -4,9 +4,9 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_49.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_49.xml
index bde9921db6667d1a046e0785f743a287ac847780..7bc4c48eb1679675d8dfd5d409fe60a1817619c3 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_49.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_49.xml
@@ -9,9 +9,9 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_5.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_5.xml
index 41a9637cd7d40274abeeef528c09e5f5765d1f37..e537a3868004aec396d670133f38248057360a80 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_5.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_5.xml
@@ -4,69 +4,69 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_50.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_50.xml
index 3dce4918c1f07a22d0dfe70e02da8b37bab475be..f60869de13d25ce73bbe6111b28a18a1c455b2cc 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_50.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_50.xml
@@ -4,9 +4,9 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_51.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_51.xml
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@@ -4,9 +4,9 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_52.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_52.xml
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--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_52.xml
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@@ -4,14 +4,14 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_53.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_53.xml
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_54.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_54.xml
index 5e7af781e257ab3f1a3e9edd08db9ddb4e684f80..e8bfc65fd73ecb1e991c02427ab42a914524de26 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_54.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_54.xml
@@ -4,9 +4,9 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_55.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_55.xml
index 75f89f2d3a5d96f0512ff1ff62fe945e3a861a5a..935b88ecfc7890caeef069d935ab7769fb225057 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_55.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_55.xml
@@ -4,14 +4,14 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_56.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_56.xml
index 043cabb341e3c3b1556a65f8d8b05918df2bf13b..90aa5e9aefa98c4a20dd2754236636c3b4c8868f 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_56.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_56.xml
@@ -4,9 +4,9 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_57.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_57.xml
index b86c84ae2dcad29e801fd9c5559b9aea41a5c8e2..b5d4abc796a5d1db28f6837d6c5f09d20ae35aab 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_57.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_57.xml
@@ -4,9 +4,9 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_58.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_58.xml
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--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_58.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_58.xml
@@ -4,14 +4,14 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_59.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_59.xml
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--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_59.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_59.xml
@@ -4,69 +4,69 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_6.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_6.xml
index f9540fbb9376adadc43d20dc13095bd4b4fd2b37..8df22aa42b501689e5d5379afe29f7627741831c 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_6.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_6.xml
@@ -4,9 +4,9 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_60.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_60.xml
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--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_60.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_60.xml
@@ -4,9 +4,9 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_61.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_61.xml
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_62.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_62.xml
index fe0b3dc6c2bf86a7e5c788c028aa5301e87c021d..c28af077ffe9044da7abc27bf380264b718302e7 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_62.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_62.xml
@@ -4,9 +4,9 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_63.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_63.xml
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_64.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_64.xml
index d360799e74feccda40d444df22247a43c3449ca5..63f2ba6eaa596498b4ef9f417375fb3d6631bddb 100644 (file)
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_64.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_64.xml
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_65.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_65.xml
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--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_65.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_65.xml
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_66.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_66.xml
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+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_66.xml
@@ -4,9 +4,9 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_67.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_67.xml
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+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_67.xml
@@ -4,14 +4,14 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_68.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_68.xml
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--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_68.xml
+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_68.xml
@@ -4,9 +4,9 @@
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_69.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_69.xml
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+++ b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_69.xml
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_70.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_70.xml
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diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_71.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_71.xml
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deleted file mode 100644 (file)
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@@ -1,72 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Sequence Name="Forces">
-    <Int Name="Length">13</Int>
-    <Vector>
-      <Real Name="X">0</Real>
-      <Real Name="Y">0</Real>
-      <Real Name="Z">0</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">0</Real>
-      <Real Name="Y">0</Real>
-      <Real Name="Z">0</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">0</Real>
-      <Real Name="Y">0</Real>
-      <Real Name="Z">0</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">0</Real>
-      <Real Name="Y">0</Real>
-      <Real Name="Z">0</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">-1.0210446166718394</Real>
-      <Real Name="Y">-16.393563534893939</Real>
-      <Real Name="Z">2.0765205102067403</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">-3.3498355821816856</Real>
-      <Real Name="Y">-0.97018032158412315</Real>
-      <Real Name="Z">0.58368499271815877</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">0</Real>
-      <Real Name="Y">0</Real>
-      <Real Name="Z">0</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">0</Real>
-      <Real Name="Y">0</Real>
-      <Real Name="Z">0</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">0</Real>
-      <Real Name="Y">0</Real>
-      <Real Name="Z">0</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">0</Real>
-      <Real Name="Y">0</Real>
-      <Real Name="Z">0</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">0</Real>
-      <Real Name="Y">0</Real>
-      <Real Name="Z">0</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">0</Real>
-      <Real Name="Y">0</Real>
-      <Real Name="Z">0</Real>
-    </Vector>
-    <Vector>
-      <Real Name="X">0</Real>
-      <Real Name="Y">0</Real>
-      <Real Name="Z">0</Real>
-    </Vector>
-  </Sequence>
-</ReferenceData>

diff --git a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_99.xml b/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_99.xml
deleted file mode 100644 (file)
index ef42b55..0000000
--- a/src/gromacs/ewald/tests/refdata/SaneInput_PmeGatherTest_ReproducesOutputs_99.xml
+++ /dev/null
@@ -1,12 +0,0 @@
-<?xml version="1.0"?>
-<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
-<ReferenceData>
-  <Sequence Name="Forces">
-    <Int Name="Length">1</Int>
-    <Vector>
-      <Real Name="X">-11.557102290153606</Real>
-      <Real Name="Y">1.7191012137163217</Real>
-      <Real Name="Z">2.7982438969984131</Real>
-    </Vector>
-  </Sequence>
-</ReferenceData>

diff --git a/src/gromacs/mdlib/sim_util.cpp b/src/gromacs/mdlib/sim_util.cpp
index 54dae71d61b7e961c67cc5a065d38d2cff54ffed..82bbfe9db498a8230766995c16d0d6049ff6658c 100644 (file)
--- a/src/gromacs/mdlib/sim_util.cpp
+++ b/src/gromacs/mdlib/sim_util.cpp
@@ -644,7 +644,7 @@ static inline void launchPmeGpuSpread(gmx_pme_t*            pmedata,
 static void launchPmeGpuFftAndGather(gmx_pme_t* pmedata, gmx_wallcycle_t wcycle)
 {
     pme_gpu_launch_complex_transforms(pmedata, wcycle);
-    pme_gpu_launch_gather(pmedata, wcycle, PmeForceOutputHandling::Set);
+    pme_gpu_launch_gather(pmedata, wcycle);
 }
 
 /*! \brief