Refactor PME tests for better usability

[alexxy/gromacs.git] / src / gromacs / ewald / tests / pmetestcommon.cpp

diff --git a/src/gromacs/ewald/tests/pmetestcommon.cpp b/src/gromacs/ewald/tests/pmetestcommon.cpp
index 3d611ca0d0ea3552232cc5d404c1fcf5487ed10b..8589d21beac4357cc274a16e043ddbbe4c1b07a6 100644 (file)
--- a/src/gromacs/ewald/tests/pmetestcommon.cpp
+++ b/src/gromacs/ewald/tests/pmetestcommon.cpp
@@ -1,7 +1,8 @@
 /*
  * This file is part of the GROMACS molecular simulation package.
  *
- * Copyright (c) 2016,2017,2018,2019,2020,2021, by the GROMACS development team, led by
+ * Copyright (c) 2016,2017,2018,2019,2020 by the GROMACS development team.
+ * Copyright (c) 2021, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -69,6 +70,7 @@
 #include "gromacs/utility/gmxassert.h"
 #include "gromacs/utility/logger.h"
 #include "gromacs/utility/stringutil.h"
+#include "gromacs/ewald/pme_coordinate_receiver_gpu.h"
 
 #include "testutils/test_hardware_environment.h"
 #include "testutils/testasserts.h"
@@ -80,6 +82,15 @@ namespace gmx
 namespace test
 {
 
+//! A couple of valid inputs for boxes.
+const std::map<std::string, Matrix3x3> c_inputBoxes = {
+    { "rect", { { 8.0F, 0.0F, 0.0F, 0.0F, 3.4F, 0.0F, 0.0F, 0.0F, 2.0F } } },
+    { "tric", { { 7.0F, 0.0F, 0.0F, 0.0F, 4.1F, 0.0F, 3.5F, 2.0F, 12.2F } } },
+};
+
+//! Valid PME orders for testing
+std::vector<int> c_inputPmeOrders{ 3, 4, 5 };
+
 bool pmeSupportsInputForMode(const gmx_hw_info_t& hwinfo, const t_inputrec* inputRec, CodePath mode)
 {
     bool implemented;
@@ -190,7 +201,7 @@ void pmeInitAtoms(gmx_pme_t*               pme,
                   const ChargesVector&     charges)
 {
     const index atomCount = coordinates.size();
-    GMX_RELEASE_ASSERT(atomCount == charges.ssize(), "Mismatch in atom data");
+    GMX_RELEASE_ASSERT(atomCount == gmx::ssize(charges), "Mismatch in atom data");
     PmeAtomComm* atc = nullptr;
 
     switch (mode)
@@ -212,7 +223,7 @@ void pmeInitAtoms(gmx_pme_t*               pme,
 
             stateGpu->reinit(atomCount, atomCount);
             stateGpu->copyCoordinatesToGpu(arrayRefFromArray(coordinates.data(), coordinates.size()),
-                                           gmx::AtomLocality::All);
+                                           gmx::AtomLocality::Local);
             pme_gpu_set_kernelparam_coordinates(pme->gpu, stateGpu->getCoordinates());
 
             break;
@@ -341,7 +352,18 @@ void pmePerformSplineAndSpread(gmx_pme_t* pme,
             const real lambdaQ = 1.0;
             // no synchronization needed as x is transferred in the PME stream
             GpuEventSynchronizer* xReadyOnDevice = nullptr;
-            pme_gpu_spread(pme->gpu, xReadyOnDevice, fftgrid, computeSplines, spreadCharges, lambdaQ);
+
+            bool                           useGpuDirectComm         = false;
+            gmx::PmeCoordinateReceiverGpu* pmeCoordinateReceiverGpu = nullptr;
+
+            pme_gpu_spread(pme->gpu,
+                           xReadyOnDevice,
+                           fftgrid,
+                           computeSplines,
+                           spreadCharges,
+                           lambdaQ,
+                           useGpuDirectComm,
+                           pmeCoordinateReceiverGpu);
         }
         break;
 #endif
@@ -664,7 +686,7 @@ void pmeSetGridLineIndices(gmx_pme_t* pme, CodePath mode, const GridLineIndicesV
 {
     PmeAtomComm* atc       = &(pme->atc[0]);
     const index  atomCount = atc->numAtoms();
-    GMX_RELEASE_ASSERT(atomCount == gridLineIndices.ssize(), "Mismatch in gridline indices size");
+    GMX_RELEASE_ASSERT(atomCount == ssize(gridLineIndices), "Mismatch in gridline indices size");
 
     IVec paddedGridSizeUnused, gridSize(0, 0, 0);
     pmeGetRealGridSizesInternal(pme, mode, gridSize, paddedGridSizeUnused);
@@ -797,11 +819,15 @@ GridLineIndicesVector pmeGetGridlineIndices(const gmx_pme_t* pme, CodePath mode)
     switch (mode)
     {
         case CodePath::GPU:
-            gridLineIndices = arrayRefFromArray(
-                    reinterpret_cast<IVec*>(pme_gpu_staging(pme->gpu).h_gridlineIndices), atomCount);
-            break;
+        {
+            auto* gridlineIndicesAsIVec =
+                    reinterpret_cast<IVec*>(pme_gpu_staging(pme->gpu).h_gridlineIndices);
+            ArrayRef<IVec> gridlineIndicesArrayRef = arrayRefFromArray(gridlineIndicesAsIVec, atomCount);
+            gridLineIndices = { gridlineIndicesArrayRef.begin(), gridlineIndicesArrayRef.end() };
+        }
+        break;
 
-        case CodePath::CPU: gridLineIndices = atc->idx; break;
+        case CodePath::CPU: gridLineIndices = { atc->idx.begin(), atc->idx.end() }; break;
 
         default: GMX_THROW(InternalError("Test not implemented for this mode"));
     }
@@ -897,20 +923,10 @@ PmeOutput pmeGetReciprocalEnergyAndVirial(const gmx_pme_t* pme, CodePath mode, P
     return output;
 }
 
-const char* codePathToString(CodePath codePath)
-{
-    switch (codePath)
-    {
-        case CodePath::CPU: return "CPU";
-        case CodePath::GPU: return "GPU";
-        default: GMX_THROW(NotImplementedError("This CodePath should support codePathToString"));
-    }
-}
-
 PmeTestHardwareContext::PmeTestHardwareContext() : codePath_(CodePath::CPU) {}
 
 PmeTestHardwareContext::PmeTestHardwareContext(TestDevice* testDevice) :
-    codePath_(CodePath::CPU), testDevice_(testDevice)
+    codePath_(CodePath::GPU), testDevice_(testDevice)
 {
     setActiveDevice(testDevice_->deviceInfo());
     pmeGpuProgram_ = buildPmeGpuProgram(testDevice_->deviceContext());