From: Szilard Pall <pszilard@cbr.su.se>
Date: Fri, 26 Sep 2014 09:53:35 +0000 (+0200)
Subject: Fix incorrect LJ cut-off with GPU + PME tuning
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?p=alexxy%2Fgromacs.git;a=commitdiff_plain;h=8e974b0eb5bc42cb870a69aa7008abf969bfef8a

Fix incorrect LJ cut-off with GPU + PME tuning

Due to the mismatch of the macro used in generating and implementing the
twin cut-off CUDA kernels (used with PP-PME load balancing), the VdW
cut-off check was not generated and the (larger) electrostatics cut-off
was enforced instead, causing incorrect results with PME tuning.

Fixes #1603

Change-Id: I43ae19968b30843cfe407e927a5cf0bd35c62881
---

diff --git a/src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_kernels.cuh b/src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_kernels.cuh
index 897b956a74..3bdb17f8fe 100644
--- a/src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_kernels.cuh
+++ b/src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_kernels.cuh
@@ -157,7 +157,7 @@
 /* Analytical Ewald interaction kernels with twin-range cut-off
  */
 #define EL_EWALD_ANA
-#define LJ_CUTOFF_CHECK
+#define VDW_CUTOFF_CHECK
 
 /* cut-off + V shift LJ */
 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwTwinCut_VdwLJ ## __VA_ARGS__
@@ -189,7 +189,7 @@
 #undef NB_KERNEL_FUNC_NAME
 
 #undef EL_EWALD_ANA
-#undef LJ_CUTOFF_CHECK
+#undef VDW_CUTOFF_CHECK
 
 
 /* Tabulated Ewald interaction kernels */
@@ -229,7 +229,7 @@
 
 /* Tabulated Ewald interaction kernels with twin-range cut-off */
 #define EL_EWALD_TAB
-#define LJ_CUTOFF_CHECK
+#define VDW_CUTOFF_CHECK
 
 /* cut-off + V shift LJ */
 #define NB_KERNEL_FUNC_NAME(x, ...) x ## _ElecEwQSTabTwinCut_VdwLJ ## __VA_ARGS__
@@ -261,4 +261,4 @@
 #undef NB_KERNEL_FUNC_NAME
 
 #undef EL_EWALD_TAB
-#undef LJ_CUTOFF_CHECK
+#undef VDW_CUTOFF_CHECK