Set temperature scaling groups upon construction of integrator

[alexxy/gromacs.git] / src / gromacs / mdlib / tests / leapfrogtestrunners_gpu.cpp

diff --git a/src/gromacs/mdlib/tests/leapfrogtestrunners_gpu.cpp b/src/gromacs/mdlib/tests/leapfrogtestrunners_gpu.cpp
index f88ae219ce5b2ee4a7a0098c033835b54c9fba16..b85ed94b52ec3b49193984edf3073fc4b45d1297 100644 (file)
--- a/src/gromacs/mdlib/tests/leapfrogtestrunners_gpu.cpp
+++ b/src/gromacs/mdlib/tests/leapfrogtestrunners_gpu.cpp
@@ -1,7 +1,7 @@
 /*
  * This file is part of the GROMACS molecular simulation package.
  *
- * Copyright (c) 2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 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.
@@ -95,12 +95,10 @@ void LeapFrogDeviceTestRunner::integrate(LeapFrogTestData* testData, int numStep
     copyToDeviceBuffer(&d_v, h_v, 0, numAtoms, deviceStream, GpuApiCallBehavior::Sync, nullptr);
     copyToDeviceBuffer(&d_f, h_f, 0, numAtoms, deviceStream, GpuApiCallBehavior::Sync, nullptr);
 
-    auto integrator = std::make_unique<LeapFrogGpu>(deviceContext, deviceStream);
+    auto integrator =
+            std::make_unique<LeapFrogGpu>(deviceContext, deviceStream, testData->numTCoupleGroups_);
 
-    integrator->set(testData->numAtoms_,
-                    testData->inverseMasses_.data(),
-                    testData->numTCoupleGroups_,
-                    testData->mdAtoms_.cTC);
+    integrator->set(testData->numAtoms_, testData->inverseMasses_.data(), testData->mdAtoms_.cTC);
 
     bool doTempCouple = testData->numTCoupleGroups_ > 0;
     for (int step = 0; step < numSteps; step++)