Implemented nbnxn LJ switch functions

[alexxy/gromacs.git] / src / gromacs / mdlib / nbnxn_cuda / nbnxn_cuda_data_mgmt.cu

diff --git a/src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_data_mgmt.cu b/src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_data_mgmt.cu
index fd75a3d1f0cc08c6bc4cf2015e65bfa2583cea47..cae773528ad88f46f1b3c22fc871605d148fe44a 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_data_mgmt.cu
+++ b/src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_data_mgmt.cu
@@ -1,7 +1,7 @@
 /*
  * This file is part of the GROMACS molecular simulation package.
  *
- * Copyright (c) 2012,2013, by the GROMACS development team, led by
+ * Copyright (c) 2012,2013,2014, 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.
@@ -279,6 +279,13 @@ static void init_nbparam(cu_nbparam_t              *nbp,
     nbp->rlist_sq    = ic->rlist * ic->rlist;
     nbp->sh_invrc6   = ic->sh_invrc6;
 
+    /* TODO: implemented LJ force- and potential-switch CUDA kernels */
+    if (!(ic->vdw_modifier == eintmodNONE ||
+          ic->vdw_modifier == eintmodPOTSHIFT))
+    {
+        gmx_fatal(FARGS, "The CUDA kernels do not yet support switched LJ interactions");
+    }
+
     if (ic->eeltype == eelCUT)
     {
         nbp->eeltype = eelCuCUT;