Merge branch release-2018

[alexxy/gromacs.git] / src / gromacs / listed-forces / pairs.cpp

diff --git a/src/gromacs/listed-forces/pairs.cpp b/src/gromacs/listed-forces/pairs.cpp
index 6d0d1794de6fdb08f421e30662446194bc476d96..fdc2279c20983c9a7eeae6f7195316ae3c190ac5 100644 (file)
--- a/src/gromacs/listed-forces/pairs.cpp
+++ b/src/gromacs/listed-forces/pairs.cpp
@@ -1,7 +1,7 @@
 /*
  * This file is part of the GROMACS molecular simulation package.
  *
- * Copyright (c) 2014,2015,2016,2017, by the GROMACS development team, led by
+ * Copyright (c) 2014,2015,2016,2017,2018, 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.
@@ -550,11 +550,15 @@ do_pairs_simple(int nbonds,
     T         twelve(12);
     T         ef(scale_factor);
 
-    const int align = 16;
-    GMX_ASSERT(pack_size <= align, "align should be increased");
-    GMX_ALIGNED(int,  align)  ai[pack_size];
-    GMX_ALIGNED(int,  align)  aj[pack_size];
-    GMX_ALIGNED(real, align)  coeff[3*pack_size];
+#if GMX_SIMD_HAVE_REAL
+    alignas(GMX_SIMD_ALIGNMENT) std::int32_t  ai[pack_size];
+    alignas(GMX_SIMD_ALIGNMENT) std::int32_t  aj[pack_size];
+    alignas(GMX_SIMD_ALIGNMENT) real          coeff[3*pack_size];
+#else
+    std::int32_t   ai[pack_size];
+    std::int32_t   aj[pack_size];
+    real           coeff[3*pack_size];
+#endif
 
     /* nbonds is #pairs*nfa1, here we step pack_size pairs */
     for (int i = 0; i < nbonds; i += pack_size*nfa1)
@@ -658,7 +662,7 @@ do_pairs(int ftype, int nbonds,
          * at once for the angles and dihedrals as well.
          */
 #if GMX_SIMD
-        GMX_ALIGNED(real, GMX_SIMD_REAL_WIDTH) pbc_simd[9*GMX_SIMD_REAL_WIDTH];
+        alignas(GMX_SIMD_ALIGNMENT) real pbc_simd[9*GMX_SIMD_REAL_WIDTH];
         set_pbc_simd(pbc, pbc_simd);
 
         do_pairs_simple<SimdReal, GMX_SIMD_REAL_WIDTH,