Remove dependence of constraints on t_mdatoms

[alexxy/gromacs.git] / src / gromacs / mdlib / update_constrain_gpu_impl.cu

diff --git a/src/gromacs/mdlib/update_constrain_gpu_impl.cu b/src/gromacs/mdlib/update_constrain_gpu_impl.cu
index 76899bbd82c21ed484d8f7f4977b524d62f90295..b40978bf90bae69f4c1d4305dcf6058415388dd3 100644 (file)
--- a/src/gromacs/mdlib/update_constrain_gpu_impl.cu
+++ b/src/gromacs/mdlib/update_constrain_gpu_impl.cu
@@ -214,7 +214,7 @@ void UpdateConstrainGpu::Impl::set(DeviceBuffer<RVec>            d_x,
 
     // Integrator should also update something, but it does not even have a method yet
     integrator_->set(md, numTempScaleValues, md.cTC);
-    lincsGpu_->set(idef, md);
+    lincsGpu_->set(idef, md.nr, md.invmass);
     settleGpu_->set(idef, md);
 
     coordinateScalingKernelLaunchConfig_.gridSize[0] =