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Converted 2xnn kernel to C++
author
Roland Schulz
<roland@utk.edu>
Thu, 9 Oct 2014 23:40:54 +0000
(19:40 -0400)
committer
Gerrit Code Review
<gerrit@gerrit.gromacs.org>
Tue, 28 Jul 2015 12:23:27 +0000
(14:23 +0200)
Change-Id: I91ee2fbc73cba487a9c5ba6d6f7a96ce35958e30
96 files changed:
docs/doxygen/suppressions.txt
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src/gromacs/mdlib/CMakeLists.txt
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diff --git
a/docs/doxygen/suppressions.txt
b/docs/doxygen/suppressions.txt
index d458f559f36a18cb29ca899e57efc28c9d88ec93..9f3ce900def8d9f7ee4b711ca8ae1752303e60a6 100644
(file)
--- a/
docs/doxygen/suppressions.txt
+++ b/
docs/doxygen/suppressions.txt
@@
-39,7
+39,7
@@
src/gromacs/gmxlib/nonbonded/nb_kernel_*/*: warning: included file "gromacs/simd
src/gromacs/gmxlib/nonbonded/nb_kernel_*/*: warning: includes "config.h" unnecessarily
src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_gpu_ref.c: warning: includes "config.h" unnecessarily
src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref.c: warning: includes "config.h" unnecessarily
src/gromacs/gmxlib/nonbonded/nb_kernel_*/*: warning: includes "config.h" unnecessarily
src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_gpu_ref.c: warning: includes "config.h" unnecessarily
src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_ref.c: warning: includes "config.h" unnecessarily
-src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn.c: warning: includes "config.h" unnecessarily
+src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn.c
pp
: warning: includes "config.h" unnecessarily
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_common.h: warning: should include "config.h"
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn.c: warning: includes "config.h" unnecessarily
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_common.h: warning: should include "config.h"
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn.c: warning: includes "config.h" unnecessarily
diff --git
a/src/gromacs/mdlib/CMakeLists.txt
b/src/gromacs/mdlib/CMakeLists.txt
index 10ccd30e0357637316442fb05f86e2d247343a38..96c2c4e837aa5ef98a1ca0bafb21f2e65dfe60e5 100644
(file)
--- a/
src/gromacs/mdlib/CMakeLists.txt
+++ b/
src/gromacs/mdlib/CMakeLists.txt
@@
-32,7
+32,7
@@
# To help us fund GROMACS development, we humbly ask that you cite
# the research papers on the package. Check out http://www.gromacs.org.
# To help us fund GROMACS development, we humbly ask that you cite
# the research papers on the package. Check out http://www.gromacs.org.
-file(GLOB MDLIB_SOURCES nbnxn_kernels/simd_4xn/*.c nbnxn_kernels/simd_2xnn/*.c nbnxn_kernels/*.c *.c *.cpp)
+file(GLOB MDLIB_SOURCES nbnxn_kernels/simd_4xn/*.c nbnxn_kernels/simd_2xnn/*.c
pp
nbnxn_kernels/*.c *.c *.cpp)
if(GMX_GPU AND NOT GMX_USE_OPENCL)
add_subdirectory(nbnxn_cuda)
if(GMX_GPU AND NOT GMX_USE_OPENCL)
add_subdirectory(nbnxn_cuda)
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_F_2xnn.c
b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_F_2xnn.cpp
similarity index 100%
rename from
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_F_2xnn.c
rename to
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_F_2xnn.cpp
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VF_2xnn.c
b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VF_2xnn.cpp
similarity index 100%
rename from
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VF_2xnn.c
rename to
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VF_2xnn.cpp
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF_2xnn.c
b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF_2xnn.cpp
similarity index 100%
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rename to
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombGeom_VgrpF_2xnn.cpp
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_F_2xnn.c
b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_F_2xnn.cpp
similarity index 100%
rename from
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_F_2xnn.c
rename to
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_F_2xnn.cpp
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VF_2xnn.c
b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VF_2xnn.cpp
similarity index 100%
rename from
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VF_2xnn.c
rename to
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VF_2xnn.cpp
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF_2xnn.c
b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF_2xnn.cpp
similarity index 100%
rename from
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF_2xnn.c
rename to
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_VgrpF_2xnn.cpp
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_F_2xnn.c
b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_F_2xnn.cpp
similarity index 100%
rename from
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rename to
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_F_2xnn.cpp
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF_2xnn.c
b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF_2xnn.cpp
similarity index 100%
rename from
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF_2xnn.c
rename to
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VF_2xnn.cpp
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF_2xnn.c
b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_VgrpF_2xnn.cpp
similarity index 100%
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rename to
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diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_F_2xnn.c
b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_F_2xnn.cpp
similarity index 100%
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a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_VF_2xnn.c
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src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJEwCombGeom_F_2xnn.cpp
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VF_2xnn.c
b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VF_2xnn.cpp
similarity index 100%
rename from
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VF_2xnn.c
rename to
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VF_2xnn.cpp
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VgrpF_2xnn.c
b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VgrpF_2xnn.cpp
similarity index 100%
rename from
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VgrpF_2xnn.c
rename to
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJEwCombGeom_VgrpF_2xnn.cpp
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJFSw_F_2xnn.c
b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJFSw_F_2xnn.cpp
similarity index 100%
rename from
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJFSw_F_2xnn.c
rename to
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJFSw_F_2xnn.cpp
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJFSw_VF_2xnn.c
b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJFSw_VF_2xnn.cpp
similarity index 100%
rename from
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJFSw_VF_2xnn.c
rename to
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJFSw_VF_2xnn.cpp
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJFSw_VgrpF_2xnn.c
b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJFSw_VgrpF_2xnn.cpp
similarity index 100%
rename from
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJFSw_VgrpF_2xnn.c
rename to
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJFSw_VgrpF_2xnn.cpp
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJPSw_F_2xnn.c
b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJPSw_F_2xnn.cpp
similarity index 100%
rename from
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJPSw_F_2xnn.c
rename to
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJPSw_F_2xnn.cpp
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJPSw_VF_2xnn.c
b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJPSw_VF_2xnn.cpp
similarity index 100%
rename from
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJPSw_VF_2xnn.c
rename to
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJPSw_VF_2xnn.cpp
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJPSw_VgrpF_2xnn.c
b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJPSw_VgrpF_2xnn.cpp
similarity index 100%
rename from
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJPSw_VgrpF_2xnn.c
rename to
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJPSw_VgrpF_2xnn.cpp
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJ_F_2xnn.c
b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJ_F_2xnn.cpp
similarity index 100%
rename from
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJ_F_2xnn.c
rename to
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJ_F_2xnn.cpp
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJ_VF_2xnn.c
b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJ_VF_2xnn.cpp
similarity index 100%
rename from
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJ_VF_2xnn.c
rename to
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJ_VF_2xnn.cpp
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJ_VgrpF_2xnn.c
b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJ_VgrpF_2xnn.cpp
similarity index 100%
rename from
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJ_VgrpF_2xnn.c
rename to
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJ_VgrpF_2xnn.cpp
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn.c
b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn.cpp
similarity index 100%
rename from
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn.c
rename to
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn.cpp
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn.h
b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn.h
index 57bea9ea4efee6fb8eec50f0fb2753ecd03a02ea..44a295e3c4b3731cea8cec23a48f8551cdbfe55c 100644
(file)
--- a/
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn.h
+++ b/
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn.h
@@
-40,13
+40,6
@@
#include "gromacs/legacyheaders/typedefs.h"
#include "gromacs/mdlib/nbnxn_pairlist.h"
#include "gromacs/legacyheaders/typedefs.h"
#include "gromacs/mdlib/nbnxn_pairlist.h"
-#ifdef __cplusplus
-extern "C" {
-#endif
-#if 0
-}
-#endif
-
/*! \brief Run-time dispatcher for nbnxn kernel functions. */
void
nbnxn_kernel_simd_2xnn(nbnxn_pairlist_set_t *nbl_list,
/*! \brief Run-time dispatcher for nbnxn kernel functions. */
void
nbnxn_kernel_simd_2xnn(nbnxn_pairlist_set_t *nbl_list,
@@
-176,12
+169,3
@@
nbk_func_noener nbnxn_kernel_ElecEwTwinCut_VdwLJ_F_2xnn;
nbk_func_noener nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_F_2xnn;
nbk_func_noener nbnxn_kernel_ElecEwTwinCut_VdwLJPSw_F_2xnn;
nbk_func_noener nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_F_2xnn;
nbk_func_noener nbnxn_kernel_ElecEwTwinCut_VdwLJFSw_F_2xnn;
nbk_func_noener nbnxn_kernel_ElecEwTwinCut_VdwLJPSw_F_2xnn;
nbk_func_noener nbnxn_kernel_ElecEwTwinCut_VdwLJEwCombGeom_F_2xnn;
-
-
-
-#if 0
-{
-#endif
-#ifdef __cplusplus
-}
-#endif
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_inner.h
b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_inner.h
index 2f45b53bafe0acd349b949ad2bf60e603a0e1220..0848a11e2f66dc96444e8be0ee51e75e310ecab6 100644
(file)
--- a/
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_inner.h
+++ b/
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_inner.h
@@
-1,7
+1,7
@@
/*
* This file is part of the GROMACS molecular simulation package.
*
/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
+ * Copyright (c) 2012,2013,2014,
2015,
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.
* 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.
@@
-117,13
+117,15
@@
#if (defined CALC_COULOMB && defined CALC_COUL_TAB) || defined LJ_FORCE_SWITCH || defined LJ_POT_SWITCH
gmx_simd_real_t r_S0;
#if (defined CALC_COULOMB && defined CALC_COUL_TAB) || defined LJ_FORCE_SWITCH || defined LJ_POT_SWITCH
gmx_simd_real_t r_S0;
+#if (defined CALC_COULOMB && defined CALC_COUL_TAB) || !defined HALF_LJ
gmx_simd_real_t r_S2;
#endif
gmx_simd_real_t r_S2;
#endif
+#endif
#if defined LJ_FORCE_SWITCH || defined LJ_POT_SWITCH
#if defined LJ_FORCE_SWITCH || defined LJ_POT_SWITCH
- gmx_simd_real_t rsw_S0, rsw2_S0
, rsw2_r_S0
;
+ gmx_simd_real_t rsw_S0, rsw2_S0;
#ifndef HALF_LJ
#ifndef HALF_LJ
- gmx_simd_real_t rsw_S2, rsw2_S2
, rsw2_r_S2
;
+ gmx_simd_real_t rsw_S2, rsw2_S2;
#endif
#endif
#endif
#endif
@@
-205,14
+207,6
@@
int aj2;
#endif
int aj2;
#endif
-#ifndef FIX_LJ_C
- /* LJ C6 and C12 parameters, used with geometric comb. rule */
- gmx_simd_real_t c6_S0, c12_S0;
-#ifndef HALF_LJ
- gmx_simd_real_t c6_S2, c12_S2;
-#endif
-#endif
-
/* Intermediate variables for LJ calculation */
#ifndef LJ_COMB_LB
gmx_simd_real_t rinvsix_S0;
/* Intermediate variables for LJ calculation */
#ifndef LJ_COMB_LB
gmx_simd_real_t rinvsix_S0;
@@
-231,12
+225,6
@@
#ifndef HALF_LJ
gmx_simd_real_t FrLJ6_S2, FrLJ12_S2, frLJ_S2;
#endif
#ifndef HALF_LJ
gmx_simd_real_t FrLJ6_S2, FrLJ12_S2, frLJ_S2;
#endif
-#if defined CALC_ENERGIES || defined LJ_POT_SWITCH
- gmx_simd_real_t VLJ6_S0, VLJ12_S0, VLJ_S0;
-#ifndef HALF_LJ
- gmx_simd_real_t VLJ6_S2, VLJ12_S2, VLJ_S2;
-#endif
-#endif
#endif /* CALC_LJ */
gmx_mm_hpr fjx_S, fjy_S, fjz_S;
#endif /* CALC_LJ */
gmx_mm_hpr fjx_S, fjy_S, fjz_S;
@@
-352,8
+340,10
@@
#ifdef CALC_LJ
#if !defined LJ_COMB_GEOM && !defined LJ_COMB_LB && !defined FIX_LJ_C
#ifdef CALC_LJ
#if !defined LJ_COMB_GEOM && !defined LJ_COMB_LB && !defined FIX_LJ_C
+ gmx_simd_real_t c6_S0, c12_S0;
load_lj_pair_params2(nbfp0, nbfp1, type, aj, &c6_S0, &c12_S0);
#ifndef HALF_LJ
load_lj_pair_params2(nbfp0, nbfp1, type, aj, &c6_S0, &c12_S0);
#ifndef HALF_LJ
+ gmx_simd_real_t c6_S2, c12_S2;
load_lj_pair_params2(nbfp2, nbfp3, type, aj, &c6_S2, &c12_S2);
#endif
#endif /* not defined any LJ rule */
load_lj_pair_params2(nbfp2, nbfp3, type, aj, &c6_S2, &c12_S2);
#endif
#endif /* not defined any LJ rule */
@@
-361,13
+351,13
@@
#ifdef LJ_COMB_GEOM
gmx_loaddh_pr(&c6s_j_S, ljc+aj2+0);
gmx_loaddh_pr(&c12s_j_S, ljc+aj2+STRIDE);
#ifdef LJ_COMB_GEOM
gmx_loaddh_pr(&c6s_j_S, ljc+aj2+0);
gmx_loaddh_pr(&c12s_j_S, ljc+aj2+STRIDE);
- c6_S0 = gmx_simd_mul_r(c6s_S0, c6s_j_S );
+
gmx_simd_real_t
c6_S0 = gmx_simd_mul_r(c6s_S0, c6s_j_S );
#ifndef HALF_LJ
#ifndef HALF_LJ
- c6_S2 = gmx_simd_mul_r(c6s_S2, c6s_j_S );
+
gmx_simd_real_t
c6_S2 = gmx_simd_mul_r(c6s_S2, c6s_j_S );
#endif
#endif
- c12_S0 = gmx_simd_mul_r(c12s_S0, c12s_j_S);
+
gmx_simd_real_t
c12_S0 = gmx_simd_mul_r(c12s_S0, c12s_j_S);
#ifndef HALF_LJ
#ifndef HALF_LJ
- c12_S2 = gmx_simd_mul_r(c12s_S2, c12s_j_S);
+
gmx_simd_real_t
c12_S2 = gmx_simd_mul_r(c12s_S2, c12s_j_S);
#endif
#endif /* LJ_COMB_GEOM */
#endif
#endif /* LJ_COMB_GEOM */
@@
-569,21
+559,20
@@
r_S0 = gmx_simd_mul_r(rsq_S0, rinv_S0);
rsw_S0 = gmx_simd_max_r(gmx_simd_sub_r(r_S0, rswitch_S), zero_S);
rsw2_S0 = gmx_simd_mul_r(rsw_S0, rsw_S0);
r_S0 = gmx_simd_mul_r(rsq_S0, rinv_S0);
rsw_S0 = gmx_simd_max_r(gmx_simd_sub_r(r_S0, rswitch_S), zero_S);
rsw2_S0 = gmx_simd_mul_r(rsw_S0, rsw_S0);
- rsw2_r_S0 = gmx_simd_mul_r(rsw2_S0, r_S0);
#ifndef HALF_LJ
r_S2 = gmx_simd_mul_r(rsq_S2, rinv_S2);
rsw_S2 = gmx_simd_max_r(gmx_simd_sub_r(r_S2, rswitch_S), zero_S);
rsw2_S2 = gmx_simd_mul_r(rsw_S2, rsw_S2);
#ifndef HALF_LJ
r_S2 = gmx_simd_mul_r(rsq_S2, rinv_S2);
rsw_S2 = gmx_simd_max_r(gmx_simd_sub_r(r_S2, rswitch_S), zero_S);
rsw2_S2 = gmx_simd_mul_r(rsw_S2, rsw_S2);
- rsw2_r_S2 = gmx_simd_mul_r(rsw2_S2, r_S2);
#endif
#endif
#ifdef LJ_FORCE_SWITCH
#define add_fr_switch(fr, rsw, rsw2_r, c2, c3) gmx_simd_fmadd_r(gmx_simd_fmadd_r(c3, rsw, c2), rsw2_r, fr)
#endif
#endif
#ifdef LJ_FORCE_SWITCH
#define add_fr_switch(fr, rsw, rsw2_r, c2, c3) gmx_simd_fmadd_r(gmx_simd_fmadd_r(c3, rsw, c2), rsw2_r, fr)
-
+ gmx_simd_real_t rsw2_r_S0 = gmx_simd_mul_r(rsw2_S0, r_S0);
FrLJ6_S0 = gmx_simd_mul_r(c6_S0, add_fr_switch(rinvsix_S0, rsw_S0, rsw2_r_S0, p6_fc2_S, p6_fc3_S));
#ifndef HALF_LJ
FrLJ6_S0 = gmx_simd_mul_r(c6_S0, add_fr_switch(rinvsix_S0, rsw_S0, rsw2_r_S0, p6_fc2_S, p6_fc3_S));
#ifndef HALF_LJ
+ gmx_simd_real_t rsw2_r_S2 = gmx_simd_mul_r(rsw2_S2, r_S2);
FrLJ6_S2 = gmx_simd_mul_r(c6_S2, add_fr_switch(rinvsix_S2, rsw_S2, rsw2_r_S2, p6_fc2_S, p6_fc3_S));
#endif
FrLJ12_S0 = gmx_simd_mul_r(c12_S0, add_fr_switch(gmx_simd_mul_r(rinvsix_S0, rinvsix_S0), rsw_S0, rsw2_r_S0, p12_fc2_S, p12_fc3_S));
FrLJ6_S2 = gmx_simd_mul_r(c6_S2, add_fr_switch(rinvsix_S2, rsw_S2, rsw2_r_S2, p6_fc2_S, p6_fc3_S));
#endif
FrLJ12_S0 = gmx_simd_mul_r(c12_S0, add_fr_switch(gmx_simd_mul_r(rinvsix_S0, rinvsix_S0), rsw_S0, rsw2_r_S0, p12_fc2_S, p12_fc3_S));
@@
-638,13
+627,13
@@
#ifndef HALF_LJ
sig6_S2 = gmx_simd_mul_r(sig2_S2, gmx_simd_mul_r(sig2_S2, sig2_S2));
#endif
#ifndef HALF_LJ
sig6_S2 = gmx_simd_mul_r(sig2_S2, gmx_simd_mul_r(sig2_S2, sig2_S2));
#endif
-
c6_S0
= gmx_simd_mul_r(eps_S0, sig6_S0);
+
gmx_simd_real_t c6_S0
= gmx_simd_mul_r(eps_S0, sig6_S0);
#ifndef HALF_LJ
#ifndef HALF_LJ
-
c6_S2
= gmx_simd_mul_r(eps_S2, sig6_S2);
+
gmx_simd_real_t c6_S2
= gmx_simd_mul_r(eps_S2, sig6_S2);
#endif
#endif
-
c12_S0
= gmx_simd_mul_r(c6_S0, sig6_S0);
+
gmx_simd_real_t c12_S0
= gmx_simd_mul_r(c6_S0, sig6_S0);
#ifndef HALF_LJ
#ifndef HALF_LJ
-
c12_S2
= gmx_simd_mul_r(c6_S2, sig6_S2);
+
gmx_simd_real_t c12_S2
= gmx_simd_mul_r(c6_S2, sig6_S2);
#endif
#endif
#endif /* LJ_COMB_LB */
#endif
#endif
#endif /* LJ_COMB_LB */
@@
-659,43
+648,43
@@
#ifdef LJ_CUT
/* Calculate the LJ energies, with constant potential shift */
#ifdef LJ_CUT
/* Calculate the LJ energies, with constant potential shift */
-
VLJ6_S0
= gmx_simd_mul_r(sixth_S, gmx_simd_fmadd_r(c6_S0, p6_cpot_S, FrLJ6_S0));
+
gmx_simd_real_t VLJ6_S0
= gmx_simd_mul_r(sixth_S, gmx_simd_fmadd_r(c6_S0, p6_cpot_S, FrLJ6_S0));
#ifndef HALF_LJ
#ifndef HALF_LJ
-
VLJ6_S2
= gmx_simd_mul_r(sixth_S, gmx_simd_fmadd_r(c6_S2, p6_cpot_S, FrLJ6_S2));
+
gmx_simd_real_t VLJ6_S2
= gmx_simd_mul_r(sixth_S, gmx_simd_fmadd_r(c6_S2, p6_cpot_S, FrLJ6_S2));
#endif
#endif
-
VLJ12_S0
= gmx_simd_mul_r(twelveth_S, gmx_simd_fmadd_r(c12_S0, p12_cpot_S, FrLJ12_S0));
+
gmx_simd_real_t VLJ12_S0
= gmx_simd_mul_r(twelveth_S, gmx_simd_fmadd_r(c12_S0, p12_cpot_S, FrLJ12_S0));
#ifndef HALF_LJ
#ifndef HALF_LJ
-
VLJ12_S2
= gmx_simd_mul_r(twelveth_S, gmx_simd_fmadd_r(c12_S2, p12_cpot_S, FrLJ12_S2));
+
gmx_simd_real_t VLJ12_S2
= gmx_simd_mul_r(twelveth_S, gmx_simd_fmadd_r(c12_S2, p12_cpot_S, FrLJ12_S2));
#endif
#endif /* LJ_CUT */
#ifdef LJ_FORCE_SWITCH
#define v_fswitch_pr(rsw, rsw2, c0, c3, c4) gmx_simd_fmadd_r(gmx_simd_fmadd_r(c4, rsw, c3), gmx_simd_mul_r(rsw2, rsw), c0)
#endif
#endif /* LJ_CUT */
#ifdef LJ_FORCE_SWITCH
#define v_fswitch_pr(rsw, rsw2, c0, c3, c4) gmx_simd_fmadd_r(gmx_simd_fmadd_r(c4, rsw, c3), gmx_simd_mul_r(rsw2, rsw), c0)
- VLJ6_S0 = gmx_simd_mul_r(c6_S0, gmx_simd_fmadd_r(sixth_S, rinvsix_S0, v_fswitch_pr(rsw_S0, rsw2_S0, p6_6cpot_S, p6_vc3_S, p6_vc4_S)));
+
gmx_simd_real_t
VLJ6_S0 = gmx_simd_mul_r(c6_S0, gmx_simd_fmadd_r(sixth_S, rinvsix_S0, v_fswitch_pr(rsw_S0, rsw2_S0, p6_6cpot_S, p6_vc3_S, p6_vc4_S)));
#ifndef HALF_LJ
#ifndef HALF_LJ
- VLJ6_S2 = gmx_simd_mul_r(c6_S2, gmx_simd_fmadd_r(sixth_S, rinvsix_S2, v_fswitch_pr(rsw_S2, rsw2_S2, p6_6cpot_S, p6_vc3_S, p6_vc4_S)));
+
gmx_simd_real_t
VLJ6_S2 = gmx_simd_mul_r(c6_S2, gmx_simd_fmadd_r(sixth_S, rinvsix_S2, v_fswitch_pr(rsw_S2, rsw2_S2, p6_6cpot_S, p6_vc3_S, p6_vc4_S)));
#endif
#endif
- VLJ12_S0 = gmx_simd_mul_r(c12_S0, gmx_simd_fmadd_r(twelveth_S, gmx_simd_mul_r(rinvsix_S0, rinvsix_S0), v_fswitch_pr(rsw_S0, rsw2_S0, p12_12cpot_S, p12_vc3_S, p12_vc4_S)));
+
gmx_simd_real_t
VLJ12_S0 = gmx_simd_mul_r(c12_S0, gmx_simd_fmadd_r(twelveth_S, gmx_simd_mul_r(rinvsix_S0, rinvsix_S0), v_fswitch_pr(rsw_S0, rsw2_S0, p12_12cpot_S, p12_vc3_S, p12_vc4_S)));
#ifndef HALF_LJ
#ifndef HALF_LJ
- VLJ12_S2 = gmx_simd_mul_r(c12_S2, gmx_simd_fmadd_r(twelveth_S, gmx_simd_mul_r(rinvsix_S2, rinvsix_S2), v_fswitch_pr(rsw_S2, rsw2_S2, p12_12cpot_S, p12_vc3_S, p12_vc4_S)));
+
gmx_simd_real_t
VLJ12_S2 = gmx_simd_mul_r(c12_S2, gmx_simd_fmadd_r(twelveth_S, gmx_simd_mul_r(rinvsix_S2, rinvsix_S2), v_fswitch_pr(rsw_S2, rsw2_S2, p12_12cpot_S, p12_vc3_S, p12_vc4_S)));
#endif
#undef v_fswitch_pr
#endif /* LJ_FORCE_SWITCH */
/* Add up the repulsion and dispersion */
#endif
#undef v_fswitch_pr
#endif /* LJ_FORCE_SWITCH */
/* Add up the repulsion and dispersion */
- VLJ_S0 = gmx_simd_sub_r(VLJ12_S0, VLJ6_S0);
+
gmx_simd_real_t
VLJ_S0 = gmx_simd_sub_r(VLJ12_S0, VLJ6_S0);
#ifndef HALF_LJ
#ifndef HALF_LJ
- VLJ_S2 = gmx_simd_sub_r(VLJ12_S2, VLJ6_S2);
+
gmx_simd_real_t
VLJ_S2 = gmx_simd_sub_r(VLJ12_S2, VLJ6_S2);
#endif
#endif /* (LJ_CUT || LJ_FORCE_SWITCH) && CALC_ENERGIES */
#ifdef LJ_POT_SWITCH
/* We always need the potential, since it is needed for the force */
#endif
#endif /* (LJ_CUT || LJ_FORCE_SWITCH) && CALC_ENERGIES */
#ifdef LJ_POT_SWITCH
/* We always need the potential, since it is needed for the force */
- VLJ_S0 = gmx_simd_fnmadd_r(sixth_S, FrLJ6_S0, gmx_simd_mul_r(twelveth_S, FrLJ12_S0));
+
gmx_simd_real_t
VLJ_S0 = gmx_simd_fnmadd_r(sixth_S, FrLJ6_S0, gmx_simd_mul_r(twelveth_S, FrLJ12_S0));
#ifndef HALF_LJ
#ifndef HALF_LJ
- VLJ_S2 = gmx_simd_fnmadd_r(sixth_S, FrLJ6_S2, gmx_simd_mul_r(twelveth_S, FrLJ12_S2));
+
gmx_simd_real_t
VLJ_S2 = gmx_simd_fnmadd_r(sixth_S, FrLJ6_S2, gmx_simd_mul_r(twelveth_S, FrLJ12_S2));
#endif
{
#endif
{
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_outer.h
b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_outer.h
index 21a63ab4aa7b6fcdd899101711d8c75690025dd6..cb803cf9173d845bd4d5ff5140dee9d985496109 100644
(file)
--- a/
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_outer.h
+++ b/
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_simd_2xnn_outer.h
@@
-1,7
+1,7
@@
/*
* This file is part of the GROMACS molecular simulation package.
*
/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
+ * Copyright (c) 2012,2013,2014,
2015,
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.
* 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.
@@
-66,19
+66,14
@@
{
const nbnxn_ci_t *nbln;
const nbnxn_cj_t *l_cj;
{
const nbnxn_ci_t *nbln;
const nbnxn_cj_t *l_cj;
- const int *type;
const real *q;
const real *shiftvec;
const real *x;
const real *q;
const real *shiftvec;
const real *x;
- const real *nbfp0, *nbfp1, *nbfp2 = NULL, *nbfp3 = NULL;
real facel;
real facel;
- real *nbfp_ptr;
int n, ci, ci_sh;
int ish, ish3;
int n, ci, ci_sh;
int ish, ish3;
- gmx_bool do_LJ, half_LJ, do_coul, do_self;
- int sci, scix, sciy, sciz, sci2;
+ gmx_bool do_LJ, half_LJ, do_coul;
int cjind0, cjind1, cjind;
int cjind0, cjind1, cjind;
- int ip, jp;
#ifdef ENERGY_GROUPS
int Vstride_i;
#ifdef ENERGY_GROUPS
int Vstride_i;
@@
-167,7
+162,7
@@
#endif
#ifdef LJ_EWALD_GEOM
real lj_ewaldcoeff2, lj_ewaldcoeff6_6;
#endif
#ifdef LJ_EWALD_GEOM
real lj_ewaldcoeff2, lj_ewaldcoeff6_6;
- gmx_simd_real_t mone_S, half_S, lje_c2_S, lje_c6_6_S
, lje_vc_S
;
+ gmx_simd_real_t mone_S, half_S, lje_c2_S, lje_c6_6_S;
#endif
#ifdef LJ_COMB_LB
#endif
#ifdef LJ_COMB_LB
@@
-179,22
+174,13
@@
#ifdef FIX_LJ_C
real pvdw_array[2*UNROLLI*UNROLLJ+GMX_SIMD_REAL_WIDTH];
real *pvdw_c6, *pvdw_c12;
#ifdef FIX_LJ_C
real pvdw_array[2*UNROLLI*UNROLLJ+GMX_SIMD_REAL_WIDTH];
real *pvdw_c6, *pvdw_c12;
- gmx_simd_real_t c6_S0, c12_S0;
- gmx_simd_real_t c6_S2, c12_S2;
#endif
#if defined LJ_COMB_GEOM || defined LJ_EWALD_GEOM
const real *ljc;
#endif
#if defined LJ_COMB_GEOM || defined LJ_EWALD_GEOM
const real *ljc;
-
- gmx_simd_real_t c6s_S0, c12s_S0;
- gmx_simd_real_t c6s_S2 = gmx_simd_setzero_r();
- gmx_simd_real_t c12s_S2 = gmx_simd_setzero_r();
#endif
#endif /* LJ_COMB_LB */
#endif
#endif /* LJ_COMB_LB */
- gmx_simd_real_t vctot_S, Vvdwtot_S;
- gmx_simd_real_t sixth_S, twelveth_S;
-
gmx_simd_real_t avoid_sing_S;
gmx_simd_real_t rc2_S;
#ifdef VDW_CUTOFF_CHECK
gmx_simd_real_t avoid_sing_S;
gmx_simd_real_t rc2_S;
#ifdef VDW_CUTOFF_CHECK
@@
-210,9
+196,10
@@
#if defined LJ_COMB_GEOM || defined LJ_COMB_LB || defined LJ_EWALD_GEOM
ljc = nbat->lj_comb;
#endif
#if defined LJ_COMB_GEOM || defined LJ_COMB_LB || defined LJ_EWALD_GEOM
ljc = nbat->lj_comb;
#endif
-#if !(defined LJ_COMB_GEOM || defined LJ_COMB_LB)
+#if !(defined LJ_COMB_GEOM || defined LJ_COMB_LB
|| defined FIX_LJ_C
)
/* No combination rule used */
/* No combination rule used */
- nbfp_ptr = (4 == nbfp_stride) ? nbat->nbfp_s4 : nbat->nbfp;
+ real *nbfp_ptr = (4 == nbfp_stride) ? nbat->nbfp_s4 : nbat->nbfp;
+ const int *type = nbat->type;
#endif
/* Load j-i for the first i */
#endif
/* Load j-i for the first i */
@@
-294,8
+281,8
@@
/* LJ function constants */
#if defined CALC_ENERGIES || defined LJ_POT_SWITCH
/* LJ function constants */
#if defined CALC_ENERGIES || defined LJ_POT_SWITCH
- sixth_S = gmx_simd_set1_r(1.0/6.0);
- twelveth_S = gmx_simd_set1_r(1.0/12.0);
+
gmx_simd_real_t
sixth_S = gmx_simd_set1_r(1.0/6.0);
+
gmx_simd_real_t
twelveth_S = gmx_simd_set1_r(1.0/12.0);
#endif
#if defined LJ_CUT && defined CALC_ENERGIES
#endif
#if defined LJ_CUT && defined CALC_ENERGIES
@@
-339,8
+326,10
@@
lj_ewaldcoeff6_6 = lj_ewaldcoeff2*lj_ewaldcoeff2*lj_ewaldcoeff2/6;
lje_c2_S = gmx_simd_set1_r(lj_ewaldcoeff2);
lje_c6_6_S = gmx_simd_set1_r(lj_ewaldcoeff6_6);
lj_ewaldcoeff6_6 = lj_ewaldcoeff2*lj_ewaldcoeff2*lj_ewaldcoeff2/6;
lje_c2_S = gmx_simd_set1_r(lj_ewaldcoeff2);
lje_c6_6_S = gmx_simd_set1_r(lj_ewaldcoeff6_6);
+#ifdef CALC_ENERGIES
/* Determine the grid potential at the cut-off */
/* Determine the grid potential at the cut-off */
- lje_vc_S = gmx_simd_set1_r(ic->sh_lj_ewald);
+ gmx_simd_real_t lje_vc_S = gmx_simd_set1_r(ic->sh_lj_ewald);
+#endif
#endif
/* The kernel either supports rcoulomb = rvdw or rcoulomb >= rvdw */
#endif
/* The kernel either supports rcoulomb = rvdw or rcoulomb >= rvdw */
@@
-352,7
+341,6
@@
avoid_sing_S = gmx_simd_set1_r(NBNXN_AVOID_SING_R2_INC);
q = nbat->q;
avoid_sing_S = gmx_simd_set1_r(NBNXN_AVOID_SING_R2_INC);
q = nbat->q;
- type = nbat->type;
facel = ic->epsfac;
shiftvec = shift_vec[0];
x = nbat->x;
facel = ic->epsfac;
shiftvec = shift_vec[0];
x = nbat->x;
@@
-373,15
+361,15
@@
pvdw_c12[2*UNROLLJ+jp] = nbat->nbfp[0*2+1];
pvdw_c12[3*UNROLLJ+jp] = nbat->nbfp[0*2+1];
}
pvdw_c12[2*UNROLLJ+jp] = nbat->nbfp[0*2+1];
pvdw_c12[3*UNROLLJ+jp] = nbat->nbfp[0*2+1];
}
-
c6_S0
= gmx_simd_load_r(pvdw_c6 +0*UNROLLJ);
-
c6_S1
= gmx_simd_load_r(pvdw_c6 +1*UNROLLJ);
-
c6_S2
= gmx_simd_load_r(pvdw_c6 +2*UNROLLJ);
-
c6_S3
= gmx_simd_load_r(pvdw_c6 +3*UNROLLJ);
-
-
c12_S0
= gmx_simd_load_r(pvdw_c12+0*UNROLLJ);
-
c12_S1
= gmx_simd_load_r(pvdw_c12+1*UNROLLJ);
-
c12_S2
= gmx_simd_load_r(pvdw_c12+2*UNROLLJ);
-
c12_S3
= gmx_simd_load_r(pvdw_c12+3*UNROLLJ);
+
gmx_simd_real_t c6_S0
= gmx_simd_load_r(pvdw_c6 +0*UNROLLJ);
+
gmx_simd_real_t c6_S1
= gmx_simd_load_r(pvdw_c6 +1*UNROLLJ);
+
gmx_simd_real_t c6_S2
= gmx_simd_load_r(pvdw_c6 +2*UNROLLJ);
+
gmx_simd_real_t c6_S3
= gmx_simd_load_r(pvdw_c6 +3*UNROLLJ);
+
+
gmx_simd_real_t c12_S0
= gmx_simd_load_r(pvdw_c12+0*UNROLLJ);
+
gmx_simd_real_t c12_S1
= gmx_simd_load_r(pvdw_c12+1*UNROLLJ);
+
gmx_simd_real_t c12_S2
= gmx_simd_load_r(pvdw_c12+2*UNROLLJ);
+
gmx_simd_real_t c12_S3
= gmx_simd_load_r(pvdw_c12+3*UNROLLJ);
#endif /* FIX_LJ_C */
#ifdef ENERGY_GROUPS
#endif /* FIX_LJ_C */
#ifdef ENERGY_GROUPS
@@
-413,13
+401,17
@@
shZ_S = gmx_simd_load1_r(shiftvec+ish3+2);
#if UNROLLJ <= 4
shZ_S = gmx_simd_load1_r(shiftvec+ish3+2);
#if UNROLLJ <= 4
- sci = ci*STRIDE;
- scix = sci*DIM;
- sci2 = sci*2;
+ int sci = ci*STRIDE;
+ int scix = sci*DIM;
+#if defined LJ_COMB_LB || defined LJ_COMB_GEOM || defined LJ_EWALD_GEOM
+ int sci2 = sci*2;
+#endif
#else
#else
- sci = (ci>>1)*STRIDE;
- scix = sci*DIM + (ci & 1)*(STRIDE>>1);
- sci2 = sci*2 + (ci & 1)*(STRIDE>>1);
+ int sci = (ci>>1)*STRIDE;
+ int scix = sci*DIM + (ci & 1)*(STRIDE>>1);
+#if defined LJ_COMB_LB || defined LJ_COMB_GEOM || defined LJ_EWALD_GEOM
+ int sci2 = sci*2 + (ci & 1)*(STRIDE>>1);
+#endif
sci += (ci & 1)*(STRIDE>>1);
#endif
sci += (ci & 1)*(STRIDE>>1);
#endif
@@
-432,11
+424,6
@@
do_LJ = (nbln->shift & NBNXN_CI_DO_LJ(0));
do_coul = (nbln->shift & NBNXN_CI_DO_COUL(0));
half_LJ = ((nbln->shift & NBNXN_CI_HALF_LJ(0)) || !do_LJ) && do_coul;
do_LJ = (nbln->shift & NBNXN_CI_DO_LJ(0));
do_coul = (nbln->shift & NBNXN_CI_DO_COUL(0));
half_LJ = ((nbln->shift & NBNXN_CI_HALF_LJ(0)) || !do_LJ) && do_coul;
-#ifdef LJ_EWALD_GEOM
- do_self = TRUE;
-#else
- do_self = do_coul;
-#endif
#ifdef ENERGY_GROUPS
egps_i = nbat->energrp[ci];
#ifdef ENERGY_GROUPS
egps_i = nbat->energrp[ci];
@@
-453,6
+440,11
@@
#endif
#ifdef CALC_ENERGIES
#endif
#ifdef CALC_ENERGIES
+#ifdef LJ_EWALD_GEOM
+ gmx_bool do_self = TRUE;
+#else
+ gmx_bool do_self = do_coul;
+#endif
#if UNROLLJ == 4
if (do_self && l_cj[nbln->cj_ind_start].cj == ci_sh)
#endif
#if UNROLLJ == 4
if (do_self && l_cj[nbln->cj_ind_start].cj == ci_sh)
#endif
@@
-516,8
+508,8
@@
#endif
/* Load i atom data */
#endif
/* Load i atom data */
- sciy = scix + STRIDE;
- sciz = sciy + STRIDE;
+
int
sciy = scix + STRIDE;
+
int
sciz = sciy + STRIDE;
gmx_load1p1_pr(&ix_S0, x+scix);
gmx_load1p1_pr(&ix_S2, x+scix+2);
gmx_load1p1_pr(&iy_S0, x+sciy);
gmx_load1p1_pr(&ix_S0, x+scix);
gmx_load1p1_pr(&ix_S2, x+scix+2);
gmx_load1p1_pr(&iy_S0, x+sciy);
@@
-550,6
+542,9
@@
gmx_load1p1_pr(&seps_i_S2, ljc+sci2+STRIDE+2);
#else
#ifdef LJ_COMB_GEOM
gmx_load1p1_pr(&seps_i_S2, ljc+sci2+STRIDE+2);
#else
#ifdef LJ_COMB_GEOM
+ gmx_simd_real_t c6s_S0, c12s_S0;
+ gmx_simd_real_t c6s_S2, c12s_S2;
+
gmx_load1p1_pr(&c6s_S0, ljc+sci2+0);
if (!half_LJ)
{
gmx_load1p1_pr(&c6s_S0, ljc+sci2+0);
if (!half_LJ)
{
@@
-560,9
+555,10
@@
{
gmx_load1p1_pr(&c12s_S2, ljc+sci2+STRIDE+2);
}
{
gmx_load1p1_pr(&c12s_S2, ljc+sci2+STRIDE+2);
}
-#else
- nbfp0 = nbfp_ptr + type[sci ]*nbat->ntype*nbfp_stride;
- nbfp1 = nbfp_ptr + type[sci+1]*nbat->ntype*nbfp_stride;
+#elif !defined LJ_COMB_LB && !defined FIX_LJ_C
+ const real *nbfp0 = nbfp_ptr + type[sci ]*nbat->ntype*nbfp_stride;
+ const real *nbfp1 = nbfp_ptr + type[sci+1]*nbat->ntype*nbfp_stride;
+ const real *nbfp2 = NULL, *nbfp3 = NULL;
if (!half_LJ)
{
nbfp2 = nbfp_ptr + type[sci+2]*nbat->ntype*nbfp_stride;
if (!half_LJ)
{
nbfp2 = nbfp_ptr + type[sci+2]*nbat->ntype*nbfp_stride;
@@
-572,6
+568,7
@@
#endif
#ifdef LJ_EWALD_GEOM
/* We need the geometrically combined C6 for the PME grid correction */
#endif
#ifdef LJ_EWALD_GEOM
/* We need the geometrically combined C6 for the PME grid correction */
+ gmx_simd_real_t c6s_S0, c6s_S2;
gmx_load1p1_pr(&c6s_S0, ljc+sci2+0);
if (!half_LJ)
{
gmx_load1p1_pr(&c6s_S0, ljc+sci2+0);
if (!half_LJ)
{
@@
-580,8
+577,10
@@
#endif
/* Zero the potential energy for this list */
#endif
/* Zero the potential energy for this list */
- Vvdwtot_S = gmx_simd_setzero_r();
- vctot_S = gmx_simd_setzero_r();
+#ifdef CALC_ENERGIES
+ gmx_simd_real_t Vvdwtot_S = gmx_simd_setzero_r();
+ gmx_simd_real_t vctot_S = gmx_simd_setzero_r();
+#endif
/* Clear i atom forces */
fix_S0 = gmx_simd_setzero_r();
/* Clear i atom forces */
fix_S0 = gmx_simd_setzero_r();