Implement PME solve in SYCL

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

diff --git a/src/gromacs/ewald/tests/pmesolvetest.cpp b/src/gromacs/ewald/tests/pmesolvetest.cpp
index f32517da5da4e56e46c0d97672f3ef53997f4720..c8ea1bff1240ded7d5f06553d523529368557964 100644 (file)
--- a/src/gromacs/ewald/tests/pmesolvetest.cpp
+++ b/src/gromacs/ewald/tests/pmesolvetest.cpp
@@ -1,7 +1,7 @@
 /*
  * This file is part of the GROMACS molecular simulation package.
  *
- * Copyright (c) 2016,2017,2018,2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2016,2017,2018,2019,2020,2021, 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.
@@ -76,10 +76,20 @@ public:
     PmeSolveTest() = default;
 
     //! Sets the programs once
-    static void SetUpTestCase() { s_pmeTestHardwareContexts = createPmeTestHardwareContextList(); }
+    static void SetUpTestSuite()
+    {
+        s_pmeTestHardwareContexts    = createPmeTestHardwareContextList();
+        g_allowPmeWithSyclForTesting = true; // We support PmeSolve with SYCL
+    }
+
+    static void TearDownTestSuite()
+    {
+        // Revert the value back.
+        g_allowPmeWithSyclForTesting = false;
+    }
 
     //! The test
-    void runTest()
+    static void runTest()
     {
         /* Getting the input */
         Matrix3x3                    box;
@@ -98,13 +108,13 @@ public:
         inputRec.nky         = gridSize[YY];
         inputRec.nkz         = gridSize[ZZ];
         inputRec.pme_order   = 4;
-        inputRec.coulombtype = eelPME;
+        inputRec.coulombtype = CoulombInteractionType::Pme;
         inputRec.epsilon_r   = epsilon_r;
         switch (method)
         {
             case PmeSolveAlgorithm::Coulomb: break;
 
-            case PmeSolveAlgorithm::LennardJones: inputRec.vdwtype = evdwPME; break;
+            case PmeSolveAlgorithm::LennardJones: inputRec.vdwtype = VanDerWaalsType::Pme; break;
 
             default: GMX_THROW(InternalError("Unknown PME solver"));
         }
@@ -319,50 +329,50 @@ const auto c_inputEwaldCoeff_lj = ::testing::Values(0.7);
 const auto c_inputMethods = ::testing::Values(PmeSolveAlgorithm::Coulomb, PmeSolveAlgorithm::LennardJones);
 
 //! Instantiation of the PME solving test
-INSTANTIATE_TEST_CASE_P(SaneInput,
-                        PmeSolveTest,
-                        ::testing::Combine(c_inputBoxes,
-                                           c_inputGridSizes,
-                                           c_inputGrids,
-                                           c_inputEpsilon_r,
-                                           c_inputEwaldCoeff_q,
-                                           c_inputEwaldCoeff_lj,
-                                           c_inputMethods));
+INSTANTIATE_TEST_SUITE_P(SaneInput,
+                         PmeSolveTest,
+                         ::testing::Combine(c_inputBoxes,
+                                            c_inputGridSizes,
+                                            c_inputGrids,
+                                            c_inputEpsilon_r,
+                                            c_inputEwaldCoeff_q,
+                                            c_inputEwaldCoeff_lj,
+                                            c_inputMethods));
 
 //! A few more instances to check that different ewaldCoeff_q actually affects results of the Coulomb solver
-INSTANTIATE_TEST_CASE_P(DifferentEwaldCoeffQ,
-                        PmeSolveTest,
-                        ::testing::Combine(c_inputBoxes,
-                                           c_inputGridSizes,
-                                           c_inputGrids,
-                                           c_inputEpsilon_r,
-                                           ::testing::Values(0.4),
-                                           c_inputEwaldCoeff_lj,
-                                           ::testing::Values(PmeSolveAlgorithm::Coulomb)));
+INSTANTIATE_TEST_SUITE_P(DifferentEwaldCoeffQ,
+                         PmeSolveTest,
+                         ::testing::Combine(c_inputBoxes,
+                                            c_inputGridSizes,
+                                            c_inputGrids,
+                                            c_inputEpsilon_r,
+                                            ::testing::Values(0.4),
+                                            c_inputEwaldCoeff_lj,
+                                            ::testing::Values(PmeSolveAlgorithm::Coulomb)));
 
 //! A few more instances to check that different ewaldCoeff_lj actually affects results of the Lennard-Jones solver.
 //! The value has to be approximately larger than 1 / (box dimensions) to have a meaningful output grid.
 //! Previous value of 0.3 caused one of the grid cells to be less or greater than GMX_FLOAT_MIN, depending on the architecture.
-INSTANTIATE_TEST_CASE_P(DifferentEwaldCoeffLJ,
-                        PmeSolveTest,
-                        ::testing::Combine(c_inputBoxes,
-                                           c_inputGridSizes,
-                                           c_inputGrids,
-                                           c_inputEpsilon_r,
-                                           c_inputEwaldCoeff_q,
-                                           ::testing::Values(2.35),
-                                           ::testing::Values(PmeSolveAlgorithm::LennardJones)));
+INSTANTIATE_TEST_SUITE_P(DifferentEwaldCoeffLJ,
+                         PmeSolveTest,
+                         ::testing::Combine(c_inputBoxes,
+                                            c_inputGridSizes,
+                                            c_inputGrids,
+                                            c_inputEpsilon_r,
+                                            c_inputEwaldCoeff_q,
+                                            ::testing::Values(2.35),
+                                            ::testing::Values(PmeSolveAlgorithm::LennardJones)));
 
 //! A few more instances to check that different epsilon_r actually affects results of all solvers
-INSTANTIATE_TEST_CASE_P(DifferentEpsilonR,
-                        PmeSolveTest,
-                        ::testing::Combine(c_inputBoxes,
-                                           c_inputGridSizes,
-                                           c_inputGrids,
-                                           testing::Values(1.9),
-                                           c_inputEwaldCoeff_q,
-                                           c_inputEwaldCoeff_lj,
-                                           c_inputMethods));
+INSTANTIATE_TEST_SUITE_P(DifferentEpsilonR,
+                         PmeSolveTest,
+                         ::testing::Combine(c_inputBoxes,
+                                            c_inputGridSizes,
+                                            c_inputGrids,
+                                            testing::Values(1.9),
+                                            c_inputEwaldCoeff_q,
+                                            c_inputEwaldCoeff_lj,
+                                            c_inputMethods));
 
 } // namespace
 } // namespace test