Fix too small pairlist buffer on Intel GPUs

The pairlist buffer generated for Intel GPUs was slightly too small,
because it assumed a 4x4 atom-cluster pair kernel instead of 4x2.
This also fixes incorrect kernel setup messages in the log file.

Fixes #3407

Change-Id: I744f98a934b5d9f60e0708cb064571aa6e389c44

diff --git a/docs/release-notes/2020/2020.1.rst b/docs/release-notes/2020/2020.1.rst
index 8c06ec49bdf3381d3bc90bf64dfafe07f3810d52..600aa1571bfb0d5b4b2a011ce130ccfcbb0e5d1d 100644 (file)
--- a/docs/release-notes/2020/2020.1.rst
+++ b/docs/release-notes/2020/2020.1.rst
@@ -120,6 +120,14 @@ and turn negative, leading to wrong lookup and unphysical values.
 
 :issue:`3391`
 
+Fix too small pairlist buffer on Intel GPUs
+"""""""""""""""""""""""""""""""""""""""""""
+
+The pairlist buffer generated for Intel GPUs was slightly too small,
+because it assumed a 4x4 atom-cluster pair kernel instead of 4x2.
+
+:issue:`3407`
+
 Fix checkpoint files getting out of sync with simulations sharing data
 """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 

diff --git a/src/gromacs/nbnxm/nbnxm_geometry.h b/src/gromacs/nbnxm/nbnxm_geometry.h
index 80a049ba1de88a9dd350f988d34e2ebda8b48c0d..2b724323719ea72132a0623b70304125cb9af268 100644 (file)
--- a/src/gromacs/nbnxm/nbnxm_geometry.h
+++ b/src/gromacs/nbnxm/nbnxm_geometry.h
@@ -1,7 +1,8 @@
 /*
  * This file is part of the GROMACS molecular simulation package.
  *
- * Copyright (c) 2012,2013,2014,2015,2016,2017,2018,2019, by the GROMACS development team, led by
+ * Copyright (c) 2012,2013,2014,2015,2016 by the GROMACS development team.
+ * Copyright (c) 2017,2018,2019,2020, 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.
@@ -81,7 +82,7 @@ static constexpr gmx::EnumerationArray<KernelType, int> JClusterSizePerKernelTyp
 #else
       0, 0,
 #endif
-      c_nbnxnGpuClusterSize, c_nbnxnGpuClusterSize }
+      c_nbnxnGpuClusterSize, c_nbnxnGpuClusterSize / 2 }
 };
 
 /* Returns whether the pair-list corresponding to nb_kernel_type is simple */