Implemented LJ-PME nbnxn kernels

[alexxy/gromacs.git] / src / programs / mdrun / pme_loadbal.c

diff --git a/src/programs/mdrun/pme_loadbal.c b/src/programs/mdrun/pme_loadbal.c
index c900adf90c884a4fba7a544ebf3280c6346b7b1c..4606f735cc18e72751509d980a2fd135d9a501b5 100644 (file)
--- a/src/programs/mdrun/pme_loadbal.c
+++ b/src/programs/mdrun/pme_loadbal.c
@@ -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.
@@ -662,6 +662,10 @@ gmx_bool pme_load_balance(pme_load_balancing_t pme_lb,
     ic->rlistlong    = set->rlistlong;
     ir->nstcalclr    = set->nstcalclr;
     ic->ewaldcoeff_q = set->ewaldcoeff_q;
+    if (ic->coulomb_modifier == eintmodPOTSHIFT)
+    {
+        ic->sh_ewald = gmx_erfc(ic->ewaldcoeff_q*ic->rcoulomb);
+    }
 
     bUsesSimpleTables = uses_simple_tables(ir->cutoff_scheme, nbv, 0);
     if (pme_lb->cutoff_scheme == ecutsVERLET &&