Made reference SIMD work again

The nbnxn reference SIMD code broke during reorganization.
Added GMX_SIMD_HAVE_ERFC macro.

Change-Id: I601dccab52ea2a7dc1341ce984c514679bdbfee1

diff --git a/src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_simd_utils.h b/src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_simd_utils.h
index 8ba1726f2e44769901b907183600f0445b864d5f..75c1313f4f8d68b09a90b62c02b39b30339651d6 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_simd_utils.h
+++ b/src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_simd_utils.h
@@ -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.
@@ -58,7 +58,7 @@
 
 /* Align a stack-based thread-local working array. */
 static gmx_inline int *
-prepare_table_load_buffer(const int *array)
+prepare_table_load_buffer(const int gmx_unused *array)
 {
     return NULL;
 }

diff --git a/src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_simd_utils_ref.h b/src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_simd_utils_ref.h
index 642a2a49a24efef25020046baac687c679f09c5d..e757a8d56177069104c80d4c0c59ec8e028c390f 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_simd_utils_ref.h
+++ b/src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_simd_utils_ref.h
@@ -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.
@@ -96,10 +96,13 @@ gmx_add_pr4(gmx_mm_pr4 a, gmx_mm_pr4 b)
 
     return c;
 }
-
 #else
 
-typedef gmx_simd_ref_pr gmx_simd_ref_pr4;
+typedef gmx_simd_ref_pr gmx_mm_pr4;
+
+#define gmx_load_pr4   gmx_load_pr
+#define gmx_store_pr4  gmx_store_pr
+#define gmx_add_pr4    gmx_add_pr
 
 #endif
 
@@ -225,6 +228,7 @@ gmx_sum4_hpr(gmx_simd_ref_pr a, gmx_simd_ref_pr b)
     return c;
 }
 
+#ifdef GMX_NBNXN_SIMD_2XNN
 /* Sum the elements of halfs of each input register and store sums in out */
 static gmx_inline gmx_mm_pr4
 gmx_mm_transpose_sum4h_pr(gmx_simd_ref_pr a, gmx_simd_ref_pr b)
@@ -247,6 +251,7 @@ gmx_mm_transpose_sum4h_pr(gmx_simd_ref_pr a, gmx_simd_ref_pr b)
 
     return sum;
 }
+#endif
 
 static gmx_inline void
 gmx_pr_to_2hpr(gmx_simd_ref_pr a, gmx_mm_hpr *b, gmx_mm_hpr *c)
@@ -276,7 +281,8 @@ gmx_2hpr_to_pr(gmx_mm_hpr a, gmx_mm_hpr b, gmx_simd_ref_pr *c)
 
 #ifndef TAB_FDV0
 static gmx_inline void
-load_table_f(const real *tab_coul_F, gmx_simd_ref_epi32 ti_S, int *ti,
+load_table_f(const real *tab_coul_F, gmx_simd_ref_epi32 ti_S,
+             int gmx_unused *ti,
              gmx_simd_ref_pr *ctab0_S, gmx_simd_ref_pr *ctab1_S)
 {
     int i;
@@ -397,8 +403,8 @@ static gmx_inline void
 gmx_mm_invsqrt2_pd(gmx_simd_ref_pr in0, gmx_simd_ref_pr in1,
                    gmx_simd_ref_pr *out0, gmx_simd_ref_pr *out1)
 {
-    out0 = gmx_invsqrt_pr(in0);
-    out1 = gmx_invsqrt_pr(in1);
+    *out0 = gmx_invsqrt_pr(in0);
+    *out1 = gmx_invsqrt_pr(in1);
 }
 #endif
 

diff --git a/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn_common.h b/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn_common.h
index 420871367694dc449e176d1f582aaa0db3cb0508..57b0e460994459225b9c4f77a2e1ded8a35cdade 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn_common.h
+++ b/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_simd_4xn_common.h
@@ -68,7 +68,7 @@ gmx_load_simd_4xn_interactions(int                    excl,
                                gmx_mm_pb             *interact_S2,
                                gmx_mm_pb             *interact_S3)
 {
-#ifdef GMX_X86_SSE2
+#if defined GMX_X86_SSE2 || defined GMX_SIMD_REFERENCE_PLAIN_C
     /* Load integer interaction mask */
     gmx_exclfilter mask_pr_S = gmx_load1_exclfilter(excl);
     *interact_S0  = gmx_checkbitmask_pb(mask_pr_S, filter_S0);

diff --git a/src/gromacs/mdlib/pme.c b/src/gromacs/mdlib/pme.c
index ad2ae70f42b876b86b145ee5d30fe39c3616e3ac..ff52b5b9fe3dbe54bb993ca21d64914bbfeaa0cd 100644 (file)
--- a/src/gromacs/mdlib/pme.c
+++ b/src/gromacs/mdlib/pme.c
@@ -88,9 +88,9 @@
 
 /* Include the SIMD macro file and then check for support */
 #include "gromacs/simd/macros.h"
-#if defined GMX_HAVE_SIMD_MACROS && defined GMX_SIMD_HAVE_EXP
+#if defined GMX_HAVE_SIMD_MACROS
 /* Turn on arbitrary width SIMD intrinsics for PME solve */
-#define PME_SIMD
+#define PME_SIMD_SOLVE
 #endif
 
 #define PME_GRID_QA    0 /* Gridindex for A-state for Q */
@@ -1876,7 +1876,7 @@ static void realloc_work(pme_work_t *work, int nkx)
         /* Allocate an aligned pointer for SIMD operations, including extra
          * elements at the end for padding.
          */
-#ifdef PME_SIMD
+#ifdef PME_SIMD_SOLVE
         simd_width = GMX_SIMD_WIDTH_HERE;
 #else
         /* We can use any alignment, apart from 0, so we use 4 */
@@ -1909,7 +1909,7 @@ static void free_work(pme_work_t *work)
 }
 
 
-#ifdef PME_SIMD
+#if defined PME_SIMD_SOLVE && defined GMX_SIMD_HAVE_EXP
 /* Calculate exponentials through SIMD */
 inline static void calc_exponentials_q(int gmx_unused start, int end, real f, real *d_aligned, real *r_aligned, real *e_aligned)
 {
@@ -1954,7 +1954,7 @@ inline static void calc_exponentials_q(int start, int end, real f, real *d, real
 }
 #endif
 
-#ifdef PME_SIMD
+#if defined PME_SIMD_SOLVE && defined GMX_SIMD_HAVE_ERFC
 /* Calculate exponentials through SIMD */
 inline static void calc_exponentials_lj(int gmx_unused start, int end, real *r_aligned, real *factor_aligned, real *d_aligned)
 {

diff --git a/src/gromacs/simd/general_x86_mic.h b/src/gromacs/simd/general_x86_mic.h
index d354e09871f4ccf6d88eb0ec43c3e33cb62d1bce..b41b42e09cb03ec6215697b2c4b7d25d421ab48c 100644 (file)
--- a/src/gromacs/simd/general_x86_mic.h
+++ b/src/gromacs/simd/general_x86_mic.h
@@ -1,7 +1,7 @@
 /*
  * This file is part of the GROMACS molecular simulation package.
  *
- * Copyright (c) 2013, by the GROMACS development team, led by
+ * Copyright (c) 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.
@@ -137,6 +137,8 @@ gmx_cvttpr_epi32(gmx_mm_ps a)
 
 #define GMX_SIMD_HAVE_EXP
 #define gmx_exp_pr _mm512_exp_ps
+
+#define GMX_SIMD_HAVE_ERFC
 #define gmx_erfc_pr _mm512_erfc_ps
 
 #define GMX_SIMD_HAVE_TRIGONOMETRIC

diff --git a/src/gromacs/simd/macros.h b/src/gromacs/simd/macros.h
index ca1e499a6142f2737c7e8f612d1d0929a9cc849a..d95b30923cf17a1c8791cb5089b4c9e8ee7404ba 100644 (file)
--- a/src/gromacs/simd/macros.h
+++ b/src/gromacs/simd/macros.h
@@ -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.
@@ -54,7 +54,8 @@
 #define GMX_HAVE_SIMD_MACROS
 
 /* In general the reference SIMD supports any SIMD width, including 1.
- * See types/nb_verlet.h for details
+ * But the nbnxn SIMD 4xN kernels only support 2, 4, 8 and 2xNN only 8, 16,
+ * see types/nb_verlet.h for details
  */
 #define GMX_SIMD_REF_WIDTH  4
 
@@ -212,6 +213,7 @@
 
 /* exp and trigonometric functions are included above */
 #define GMX_SIMD_HAVE_EXP
+#define GMX_SIMD_HAVE_ERFC
 #define GMX_SIMD_HAVE_TRIGONOMETRIC
 
 #if !defined GMX_X86_AVX_256 || defined GMX_USE_HALF_WIDTH_SIMD_HERE
@@ -755,6 +757,7 @@ static gmx_inline gmx_mm_pr gmx_always_inline gmx_atan2_pr(gmx_mm_pr a, gmx_mm_p
 #endif
 }
 
+#define GMX_SIMD_HAVE_ERFC
 static gmx_inline gmx_mm_pr gmx_always_inline gmx_erfc_pr(gmx_mm_pr a)
 {
     /* The BG/Q qpxmath.h vector math library intended for use with