src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/kernelutil_x86_sse4_1_single.h

   1 /*
   2  *                This source code is part of
   3  *
   4  *                 G   R   O   M   A   C   S
   5  *
   6  * Copyright (c) 2011-2012, The GROMACS Development Team
   7  *
   8  * Gromacs is a library for molecular simulation and trajectory analysis,
   9  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  10  * a full list of developers and information, check out http://www.gromacs.org
  11  *
  12  * This program is free software; you can redistribute it and/or modify it under
  13  * the terms of the GNU Lesser General Public License as published by the Free
  14  * Software Foundation; either version 2 of the License, or (at your option) any
  15  * later version.
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  17  * library without restriction.  Specifically, if other files instantiate
  18  * templates or use macros or inline functions from this file, or you compile
  19  * this file and link it with other files to produce an executable, this
  20  * file does not by itself cause the resulting executable to be covered by
  21  * the GNU Lesser General Public License.
  22  *
  23  * In plain-speak: do not worry about classes/macros/templates either - only
  24  * changes to the library have to be LGPL, not an application linking with it.
  25  *
  26  * To help fund GROMACS development, we humbly ask that you cite
  27  * the papers people have written on it - you can find them on the website!
  28  */
  29 #ifndef _kernelutil_x86_sse4_1_single_h_
  30 #define _kernelutil_x86_sse4_1_single_h_
  31
  32 #include <math.h>
  33
  34 #include "gmx_x86_sse4_1.h"
  35
  36 #undef gmx_restrict
  37 #define gmx_restrict
  38
  39 /* Normal sum of four xmm registers */
  40 #define gmx_mm_sum4_ps(t0, t1, t2, t3)  _mm_add_ps(_mm_add_ps(t0, t1), _mm_add_ps(t2, t3))
  41
  42 static gmx_inline __m128
  43 gmx_mm_calc_rsq_ps(__m128 dx, __m128 dy, __m128 dz)
  44 {
  45     return _mm_add_ps( _mm_add_ps( _mm_mul_ps(dx, dx), _mm_mul_ps(dy, dy) ), _mm_mul_ps(dz, dz) );
  46 }
  47
  48 static gmx_inline int
  49 gmx_mm_any_lt(__m128 a, __m128 b)
  50 {
  51     return _mm_movemask_ps(_mm_cmplt_ps(a, b));
  52 }
  53
  54 /* Load a single value from 1-4 places, merge into xmm register */
  55
  56 static gmx_inline __m128
  57 gmx_mm_load_4real_swizzle_ps(const float * gmx_restrict ptrA,
  58                              const float * gmx_restrict ptrB,
  59                              const float * gmx_restrict ptrC,
  60                              const float * gmx_restrict ptrD)
  61 {
  62     __m128 t1, t2;
  63
  64     t1 = _mm_unpacklo_ps(_mm_load_ss(ptrA), _mm_load_ss(ptrC));
  65     t2 = _mm_unpacklo_ps(_mm_load_ss(ptrB), _mm_load_ss(ptrD));
  66     return _mm_unpacklo_ps(t1, t2);
  67 }
  68
  69 static gmx_inline void
  70 gmx_mm_store_4real_swizzle_ps(float * gmx_restrict ptrA,
  71                               float * gmx_restrict ptrB,
  72                               float * gmx_restrict ptrC,
  73                               float * gmx_restrict ptrD,
  74                               __m128               xmm1)
  75 {
  76     __m128 t2, t3, t4;
  77
  78     t3       = _mm_movehl_ps(_mm_setzero_ps(), xmm1);
  79     t2       = _mm_shuffle_ps(xmm1, xmm1, _MM_SHUFFLE(1, 1, 1, 1));
  80     t4       = _mm_shuffle_ps(t3, t3, _MM_SHUFFLE(1, 1, 1, 1));
  81     _mm_store_ss(ptrA, xmm1);
  82     _mm_store_ss(ptrB, t2);
  83     _mm_store_ss(ptrC, t3);
  84     _mm_store_ss(ptrD, t4);
  85 }
  86
  87 /* Similar to store, but increments value in memory */
  88 static gmx_inline void
  89 gmx_mm_increment_4real_swizzle_ps(float * gmx_restrict ptrA,
  90                                   float * gmx_restrict ptrB,
  91                                   float * gmx_restrict ptrC,
  92                                   float * gmx_restrict ptrD, __m128 xmm1)
  93 {
  94     __m128 tmp;
  95
  96     tmp = gmx_mm_load_4real_swizzle_ps(ptrA, ptrB, ptrC, ptrD);
  97     tmp = _mm_add_ps(tmp, xmm1);
  98     gmx_mm_store_4real_swizzle_ps(ptrA, ptrB, ptrC, ptrD, tmp);
  99 }
 100
 101
 102 static gmx_inline void
 103 gmx_mm_load_4pair_swizzle_ps(const float * gmx_restrict p1,
 104                              const float * gmx_restrict p2,
 105                              const float * gmx_restrict p3,
 106                              const float * gmx_restrict p4,
 107                              __m128 * gmx_restrict      c6,
 108                              __m128 * gmx_restrict      c12)
 109 {
 110     __m128 t1, t2, t3, t4;
 111
 112     t1   = _mm_loadl_pi(_mm_setzero_ps(), (__m64 *)p1);   /* - - c12a  c6a */
 113     t2   = _mm_loadl_pi(_mm_setzero_ps(), (__m64 *)p2);   /* - - c12b  c6b */
 114     t3   = _mm_loadl_pi(_mm_setzero_ps(), (__m64 *)p3);   /* - - c12c  c6c */
 115     t4   = _mm_loadl_pi(_mm_setzero_ps(), (__m64 *)p4);   /* - - c12d  c6d */
 116     t1   = _mm_unpacklo_ps(t1, t2);
 117     t2   = _mm_unpacklo_ps(t3, t4);
 118     *c6  = _mm_movelh_ps(t1, t2);
 119     *c12 = _mm_movehl_ps(t2, t1);
 120 }
 121
 122
 123 static gmx_inline void
 124 gmx_mm_load_shift_and_1rvec_broadcast_ps(const float * gmx_restrict xyz_shift,
 125                                          const float * gmx_restrict xyz,
 126                                          __m128 * gmx_restrict      x1,
 127                                          __m128 * gmx_restrict      y1,
 128                                          __m128 * gmx_restrict      z1)
 129 {
 130     __m128 t1, t2, t3, t4;
 131
 132     t1   = _mm_loadl_pi(_mm_setzero_ps(), (__m64 *)xyz_shift);
 133     t2   = _mm_loadl_pi(_mm_setzero_ps(), (__m64 *)xyz);
 134     t3   = _mm_load_ss(xyz_shift+2);
 135     t4   = _mm_load_ss(xyz+2);
 136     t1   = _mm_add_ps(t1, t2);
 137     t3   = _mm_add_ss(t3, t4);
 138
 139     *x1  = _mm_shuffle_ps(t1, t1, _MM_SHUFFLE(0, 0, 0, 0));
 140     *y1  = _mm_shuffle_ps(t1, t1, _MM_SHUFFLE(1, 1, 1, 1));
 141     *z1  = _mm_shuffle_ps(t3, t3, _MM_SHUFFLE(0, 0, 0, 0));
 142 }
 143
 144
 145 static gmx_inline void
 146 gmx_mm_load_shift_and_3rvec_broadcast_ps(const float * gmx_restrict xyz_shift,
 147                                          const float * gmx_restrict xyz,
 148                                          __m128 * gmx_restrict x1, __m128 * gmx_restrict y1, __m128 * gmx_restrict z1,
 149                                          __m128 * gmx_restrict x2, __m128 * gmx_restrict y2, __m128 * gmx_restrict z2,
 150                                          __m128 * gmx_restrict x3, __m128 * gmx_restrict y3, __m128 * gmx_restrict z3)
 151 {
 152     __m128 tA, tB;
 153     __m128 t1, t2, t3, t4, t5, t6;
 154
 155     tA   = _mm_loadl_pi(_mm_setzero_ps(), (__m64 *)xyz_shift);
 156     tB   = _mm_load_ss(xyz_shift+2);
 157
 158     t1   = _mm_loadu_ps(xyz);
 159     t2   = _mm_loadu_ps(xyz+4);
 160     t3   = _mm_load_ss(xyz+8);
 161
 162     tA   = _mm_movelh_ps(tA, tB);
 163     t4   = _mm_shuffle_ps(tA, tA, _MM_SHUFFLE(0, 2, 1, 0));
 164     t5   = _mm_shuffle_ps(tA, tA, _MM_SHUFFLE(1, 0, 2, 1));
 165     t6   = _mm_shuffle_ps(tA, tA, _MM_SHUFFLE(2, 1, 0, 2));
 166
 167     t1   = _mm_add_ps(t1, t4);
 168     t2   = _mm_add_ps(t2, t5);
 169     t3   = _mm_add_ss(t3, t6);
 170
 171     *x1  = _mm_shuffle_ps(t1, t1, _MM_SHUFFLE(0, 0, 0, 0));
 172     *y1  = _mm_shuffle_ps(t1, t1, _MM_SHUFFLE(1, 1, 1, 1));
 173     *z1  = _mm_shuffle_ps(t1, t1, _MM_SHUFFLE(2, 2, 2, 2));
 174     *x2  = _mm_shuffle_ps(t1, t1, _MM_SHUFFLE(3, 3, 3, 3));
 175     *y2  = _mm_shuffle_ps(t2, t2, _MM_SHUFFLE(0, 0, 0, 0));
 176     *z2  = _mm_shuffle_ps(t2, t2, _MM_SHUFFLE(1, 1, 1, 1));
 177     *x3  = _mm_shuffle_ps(t2, t2, _MM_SHUFFLE(2, 2, 2, 2));
 178     *y3  = _mm_shuffle_ps(t2, t2, _MM_SHUFFLE(3, 3, 3, 3));
 179     *z3  = _mm_shuffle_ps(t3, t3, _MM_SHUFFLE(0, 0, 0, 0));
 180 }
 181
 182
 183 static gmx_inline void
 184 gmx_mm_load_shift_and_4rvec_broadcast_ps(const float * gmx_restrict xyz_shift,
 185                                          const float * gmx_restrict xyz,
 186                                          __m128 * gmx_restrict x1, __m128 * gmx_restrict y1, __m128 * gmx_restrict z1,
 187                                          __m128 * gmx_restrict x2, __m128 * gmx_restrict y2, __m128 * gmx_restrict z2,
 188                                          __m128 * gmx_restrict x3, __m128 * gmx_restrict y3, __m128 * gmx_restrict z3,
 189                                          __m128 * gmx_restrict x4, __m128 * gmx_restrict y4, __m128 * gmx_restrict z4)
 190 {
 191     __m128 tA, tB;
 192     __m128 t1, t2, t3, t4, t5, t6;
 193
 194     tA   = _mm_castpd_ps(_mm_load_sd((const double *)xyz_shift));
 195     tB   = _mm_load_ss(xyz_shift+2);
 196
 197     t1   = _mm_loadu_ps(xyz);
 198     t2   = _mm_loadu_ps(xyz+4);
 199     t3   = _mm_loadu_ps(xyz+8);
 200
 201     tA   = _mm_movelh_ps(tA, tB);
 202     t4   = _mm_shuffle_ps(tA, tA, _MM_SHUFFLE(0, 2, 1, 0));
 203     t5   = _mm_shuffle_ps(tA, tA, _MM_SHUFFLE(1, 0, 2, 1));
 204     t6   = _mm_shuffle_ps(tA, tA, _MM_SHUFFLE(2, 1, 0, 2));
 205
 206     t1   = _mm_add_ps(t1, t4);
 207     t2   = _mm_add_ps(t2, t5);
 208     t3   = _mm_add_ps(t3, t6);
 209
 210     *x1  = _mm_shuffle_ps(t1, t1, _MM_SHUFFLE(0, 0, 0, 0));
 211     *y1  = _mm_shuffle_ps(t1, t1, _MM_SHUFFLE(1, 1, 1, 1));
 212     *z1  = _mm_shuffle_ps(t1, t1, _MM_SHUFFLE(2, 2, 2, 2));
 213     *x2  = _mm_shuffle_ps(t1, t1, _MM_SHUFFLE(3, 3, 3, 3));
 214     *y2  = _mm_shuffle_ps(t2, t2, _MM_SHUFFLE(0, 0, 0, 0));
 215     *z2  = _mm_shuffle_ps(t2, t2, _MM_SHUFFLE(1, 1, 1, 1));
 216     *x3  = _mm_shuffle_ps(t2, t2, _MM_SHUFFLE(2, 2, 2, 2));
 217     *y3  = _mm_shuffle_ps(t2, t2, _MM_SHUFFLE(3, 3, 3, 3));
 218     *z3  = _mm_shuffle_ps(t3, t3, _MM_SHUFFLE(0, 0, 0, 0));
 219     *x4  = _mm_shuffle_ps(t3, t3, _MM_SHUFFLE(1, 1, 1, 1));
 220     *y4  = _mm_shuffle_ps(t3, t3, _MM_SHUFFLE(2, 2, 2, 2));
 221     *z4  = _mm_shuffle_ps(t3, t3, _MM_SHUFFLE(3, 3, 3, 3));
 222 }
 223
 224
 225 static gmx_inline void
 226 gmx_mm_load_1rvec_4ptr_swizzle_ps(const float * gmx_restrict ptrA,
 227                                   const float * gmx_restrict ptrB,
 228                                   const float * gmx_restrict ptrC,
 229                                   const float * gmx_restrict ptrD,
 230                                   __m128 *      gmx_restrict x1,
 231                                   __m128 *      gmx_restrict y1,
 232                                   __m128 *      gmx_restrict z1)
 233 {
 234     __m128 t1, t2, t3, t4, t5, t6, t7, t8;
 235     t1   = _mm_castpd_ps(_mm_load_sd((const double *)ptrA));
 236     t2   = _mm_castpd_ps(_mm_load_sd((const double *)ptrB));
 237     t3   = _mm_castpd_ps(_mm_load_sd((const double *)ptrC));
 238     t4   = _mm_castpd_ps(_mm_load_sd((const double *)ptrD));
 239     t5   = _mm_load_ss(ptrA+2);
 240     t6   = _mm_load_ss(ptrB+2);
 241     t7   = _mm_load_ss(ptrC+2);
 242     t8   = _mm_load_ss(ptrD+2);
 243     t1   = _mm_unpacklo_ps(t1, t2);
 244     t3   = _mm_unpacklo_ps(t3, t4);
 245     *x1  = _mm_movelh_ps(t1, t3);
 246     *y1  = _mm_movehl_ps(t3, t1);
 247     t5   = _mm_unpacklo_ps(t5, t6);
 248     t7   = _mm_unpacklo_ps(t7, t8);
 249     *z1  = _mm_movelh_ps(t5, t7);
 250 }
 251
 252
 253 static gmx_inline void
 254 gmx_mm_load_3rvec_4ptr_swizzle_ps(const float * gmx_restrict ptrA,
 255                                   const float * gmx_restrict ptrB,
 256                                   const float * gmx_restrict ptrC,
 257                                   const float * gmx_restrict ptrD,
 258                                   __m128 * gmx_restrict x1, __m128 * gmx_restrict y1, __m128 * gmx_restrict z1,
 259                                   __m128 * gmx_restrict x2, __m128 * gmx_restrict y2, __m128 * gmx_restrict z2,
 260                                   __m128 * gmx_restrict x3, __m128 * gmx_restrict y3, __m128 * gmx_restrict z3)
 261 {
 262     __m128 t1, t2, t3, t4;
 263     t1            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)ptrA ) );
 264     t2            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)ptrB ) );
 265     t3            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)ptrC ) );
 266     t4            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)ptrD ) );
 267     _MM_TRANSPOSE4_PS(t1, t2, t3, t4);
 268     *x1           = t1;
 269     *y1           = t2;
 270     *z1           = t3;
 271     *x2           = t4;
 272     t1            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)(ptrA+4) ) );
 273     t2            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)(ptrB+4) ) );
 274     t3            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)(ptrC+4) ) );
 275     t4            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)(ptrD+4) ) );
 276     _MM_TRANSPOSE4_PS(t1, t2, t3, t4);
 277     *y2           = t1;
 278     *z2           = t2;
 279     *x3           = t3;
 280     *y3           = t4;
 281     t1            = _mm_load_ss(ptrA+8);
 282     t2            = _mm_load_ss(ptrB+8);
 283     t3            = _mm_load_ss(ptrC+8);
 284     t4            = _mm_load_ss(ptrD+8);
 285     t1            = _mm_unpacklo_ps(t1, t3);
 286     t3            = _mm_unpacklo_ps(t2, t4);
 287     *z3           = _mm_unpacklo_ps(t1, t3);
 288 }
 289
 290
 291 static gmx_inline void
 292 gmx_mm_load_4rvec_4ptr_swizzle_ps(const float * gmx_restrict ptrA,
 293                                   const float * gmx_restrict ptrB,
 294                                   const float * gmx_restrict ptrC,
 295                                   const float * gmx_restrict ptrD,
 296                                   __m128 * gmx_restrict x1, __m128 * gmx_restrict y1, __m128 * gmx_restrict z1,
 297                                   __m128 * gmx_restrict x2, __m128 * gmx_restrict y2, __m128 * gmx_restrict z2,
 298                                   __m128 * gmx_restrict x3, __m128 * gmx_restrict y3, __m128 * gmx_restrict z3,
 299                                   __m128 * gmx_restrict x4, __m128 * gmx_restrict y4, __m128 * gmx_restrict z4)
 300 {
 301     __m128 t1, t2, t3, t4;
 302     t1            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)(ptrA) ) );
 303     t2            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)(ptrB) ) );
 304     t3            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)(ptrC) ) );
 305     t4            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)(ptrD) ) );
 306     _MM_TRANSPOSE4_PS(t1, t2, t3, t4);
 307     *x1           = t1;
 308     *y1           = t2;
 309     *z1           = t3;
 310     *x2           = t4;
 311     t1            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)(ptrA+4) ) );
 312     t2            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)(ptrB+4) ) );
 313     t3            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)(ptrC+4) ) );
 314     t4            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)(ptrD+4) ) );
 315     _MM_TRANSPOSE4_PS(t1, t2, t3, t4);
 316     *y2           = t1;
 317     *z2           = t2;
 318     *x3           = t3;
 319     *y3           = t4;
 320     t1            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)(ptrA+8) ) );
 321     t2            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)(ptrB+8) ) );
 322     t3            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)(ptrC+8) ) );
 323     t4            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)(ptrD+8) ) );
 324     _MM_TRANSPOSE4_PS(t1, t2, t3, t4);
 325     *z3           = t1;
 326     *x4           = t2;
 327     *y4           = t3;
 328     *z4           = t4;
 329 }
 330
 331
 332
 333 static gmx_inline void
 334 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(float * ptrA,
 335                                        float * ptrB,
 336                                        float * ptrC,
 337                                        float * ptrD,
 338                                        __m128 x1, __m128 y1, __m128 z1)
 339 {
 340     __m128 t1, t2, t3, t4, t5, t6, t7, t8, t9, t10, t11, t12;
 341     t5          = _mm_unpacklo_ps(y1, z1);
 342     t6          = _mm_unpackhi_ps(y1, z1);
 343     t7          = _mm_shuffle_ps(x1, t5, _MM_SHUFFLE(1, 0, 0, 0));
 344     t8          = _mm_shuffle_ps(x1, t5, _MM_SHUFFLE(3, 2, 0, 1));
 345     t9          = _mm_shuffle_ps(x1, t6, _MM_SHUFFLE(1, 0, 0, 2));
 346     t10         = _mm_shuffle_ps(x1, t6, _MM_SHUFFLE(3, 2, 0, 3));
 347     t1          = _mm_load_ss(ptrA);
 348     t1          = _mm_loadh_pi(t1, (__m64 *)(ptrA+1));
 349     t1          = _mm_sub_ps(t1, t7);
 350     _mm_store_ss(ptrA, t1);
 351     _mm_storeh_pi((__m64 *)(ptrA+1), t1);
 352     t2          = _mm_load_ss(ptrB);
 353     t2          = _mm_loadh_pi(t2, (__m64 *)(ptrB+1));
 354     t2          = _mm_sub_ps(t2, t8);
 355     _mm_store_ss(ptrB, t2);
 356     _mm_storeh_pi((__m64 *)(ptrB+1), t2);
 357     t3          = _mm_load_ss(ptrC);
 358     t3          = _mm_loadh_pi(t3, (__m64 *)(ptrC+1));
 359     t3          = _mm_sub_ps(t3, t9);
 360     _mm_store_ss(ptrC, t3);
 361     _mm_storeh_pi((__m64 *)(ptrC+1), t3);
 362     t4          = _mm_load_ss(ptrD);
 363     t4          = _mm_loadh_pi(t4, (__m64 *)(ptrD+1));
 364     t4          = _mm_sub_ps(t4, t10);
 365     _mm_store_ss(ptrD, t4);
 366     _mm_storeh_pi((__m64 *)(ptrD+1), t4);
 367 }
 368
 369
 370
 371 #if defined (_MSC_VER) && defined(_M_IX86)
 372 /* Macro work-around since 32-bit MSVC cannot handle >3 xmm/ymm parameters */
 373 #define gmx_mm_decrement_3rvec_4ptr_swizzle_ps(ptrA, ptrB, ptrC, ptrD, \
 374                                                _x1, _y1, _z1, _x2, _y2, _z2, _x3, _y3, _z3) \
 375     { \
 376         __m128 _t1, _t2, _t3, _t4, _t5, _t6, _t7, _t8, _t9, _t10; \
 377         __m128 _t11, _t12, _t13, _t14, _t15, _t16, _t17, _t18, _t19; \
 378         __m128 _t20, _t21, _t22, _t23, _t24, _t25; \
 379         _t13         = _mm_unpackhi_ps(_x1, _y1); \
 380         _x1          = _mm_unpacklo_ps(_x1, _y1); \
 381         _t14         = _mm_unpackhi_ps(_z1, _x2); \
 382         _z1          = _mm_unpacklo_ps(_z1, _x2); \
 383         _t15         = _mm_unpackhi_ps(_y2, _z2); \
 384         _y2          = _mm_unpacklo_ps(_y2, _z2); \
 385         _t16         = _mm_unpackhi_ps(_x3, _y3); \
 386         _x3          = _mm_unpacklo_ps(_x3, _y3); \
 387         _t17         = _mm_shuffle_ps(_z3, _z3, _MM_SHUFFLE(0, 0, 0, 1)); \
 388         _t18         = _mm_movehl_ps(_z3, _z3); \
 389         _t19         = _mm_shuffle_ps(_t18, _t18, _MM_SHUFFLE(0, 0, 0, 1)); \
 390         _t20         = _mm_movelh_ps(_x1, _z1); \
 391         _t21         = _mm_movehl_ps(_z1, _x1); \
 392         _t22         = _mm_movelh_ps(_t13, _t14); \
 393         _t14         = _mm_movehl_ps(_t14, _t13); \
 394         _t23         = _mm_movelh_ps(_y2, _x3); \
 395         _t24         = _mm_movehl_ps(_x3, _y2); \
 396         _t25         = _mm_movelh_ps(_t15, _t16); \
 397         _t16         = _mm_movehl_ps(_t16, _t15); \
 398         _t1          = _mm_loadu_ps(ptrA); \
 399         _t2          = _mm_loadu_ps(ptrA+4); \
 400         _t3          = _mm_load_ss(ptrA+8); \
 401         _t1          = _mm_sub_ps(_t1, _t20); \
 402         _t2          = _mm_sub_ps(_t2, _t23); \
 403         _t3          = _mm_sub_ss(_t3, _z3); \
 404         _mm_storeu_ps(ptrA, _t1); \
 405         _mm_storeu_ps(ptrA+4, _t2); \
 406         _mm_store_ss(ptrA+8, _t3); \
 407         _t4          = _mm_loadu_ps(ptrB); \
 408         _t5          = _mm_loadu_ps(ptrB+4); \
 409         _t6          = _mm_load_ss(ptrB+8); \
 410         _t4          = _mm_sub_ps(_t4, _t21); \
 411         _t5          = _mm_sub_ps(_t5, _t24); \
 412         _t6          = _mm_sub_ss(_t6, _t17); \
 413         _mm_storeu_ps(ptrB, _t4); \
 414         _mm_storeu_ps(ptrB+4, _t5); \
 415         _mm_store_ss(ptrB+8, _t6); \
 416         _t7          = _mm_loadu_ps(ptrC); \
 417         _t8          = _mm_loadu_ps(ptrC+4); \
 418         _t9          = _mm_load_ss(ptrC+8); \
 419         _t7          = _mm_sub_ps(_t7, _t22); \
 420         _t8          = _mm_sub_ps(_t8, _t25); \
 421         _t9          = _mm_sub_ss(_t9, _t18); \
 422         _mm_storeu_ps(ptrC, _t7); \
 423         _mm_storeu_ps(ptrC+4, _t8); \
 424         _mm_store_ss(ptrC+8, _t9); \
 425         _t10         = _mm_loadu_ps(ptrD); \
 426         _t11         = _mm_loadu_ps(ptrD+4); \
 427         _t12         = _mm_load_ss(ptrD+8); \
 428         _t10         = _mm_sub_ps(_t10, _t14); \
 429         _t11         = _mm_sub_ps(_t11, _t16); \
 430         _t12         = _mm_sub_ss(_t12, _t19); \
 431         _mm_storeu_ps(ptrD, _t10); \
 432         _mm_storeu_ps(ptrD+4, _t11); \
 433         _mm_store_ss(ptrD+8, _t12); \
 434     }
 435 #else
 436 /* Real function for sane compilers */
 437 static gmx_inline void
 438 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(float * gmx_restrict ptrA, float * gmx_restrict ptrB,
 439                                        float * gmx_restrict ptrC, float * gmx_restrict ptrD,
 440                                        __m128 x1, __m128 y1, __m128 z1,
 441                                        __m128 x2, __m128 y2, __m128 z2,
 442                                        __m128 x3, __m128 y3, __m128 z3)
 443 {
 444     __m128 t1, t2, t3, t4, t5, t6, t7, t8, t9, t10;
 445     __m128 t11, t12, t13, t14, t15, t16, t17, t18, t19;
 446     __m128 t20, t21, t22, t23, t24, t25;
 447
 448     t13         = _mm_unpackhi_ps(x1, y1);
 449     x1          = _mm_unpacklo_ps(x1, y1);
 450     t14         = _mm_unpackhi_ps(z1, x2);
 451     z1          = _mm_unpacklo_ps(z1, x2);
 452     t15         = _mm_unpackhi_ps(y2, z2);
 453     y2          = _mm_unpacklo_ps(y2, z2);
 454     t16         = _mm_unpackhi_ps(x3, y3);
 455     x3          = _mm_unpacklo_ps(x3, y3);
 456     t17         = _mm_shuffle_ps(z3, z3, _MM_SHUFFLE(0, 0, 0, 1));
 457     t18         = _mm_movehl_ps(z3, z3);
 458     t19         = _mm_shuffle_ps(t18, t18, _MM_SHUFFLE(0, 0, 0, 1));
 459     t20         = _mm_movelh_ps(x1, z1);
 460     t21         = _mm_movehl_ps(z1, x1);
 461     t22         = _mm_movelh_ps(t13, t14);
 462     t14         = _mm_movehl_ps(t14, t13);
 463     t23         = _mm_movelh_ps(y2, x3);
 464     t24         = _mm_movehl_ps(x3, y2);
 465     t25         = _mm_movelh_ps(t15, t16);
 466     t16         = _mm_movehl_ps(t16, t15);
 467     t1          = _mm_loadu_ps(ptrA);
 468     t2          = _mm_loadu_ps(ptrA+4);
 469     t3          = _mm_load_ss(ptrA+8);
 470     t4          = _mm_loadu_ps(ptrB);
 471     t5          = _mm_loadu_ps(ptrB+4);
 472     t6          = _mm_load_ss(ptrB+8);
 473     t7          = _mm_loadu_ps(ptrC);
 474     t8          = _mm_loadu_ps(ptrC+4);
 475     t9          = _mm_load_ss(ptrC+8);
 476     t10         = _mm_loadu_ps(ptrD);
 477     t11         = _mm_loadu_ps(ptrD+4);
 478     t12         = _mm_load_ss(ptrD+8);
 479
 480     t1          = _mm_sub_ps(t1, t20);
 481     t2          = _mm_sub_ps(t2, t23);
 482     t3          = _mm_sub_ss(t3, z3);
 483     _mm_storeu_ps(ptrA, t1);
 484     _mm_storeu_ps(ptrA+4, t2);
 485     _mm_store_ss(ptrA+8, t3);
 486     t4          = _mm_sub_ps(t4, t21);
 487     t5          = _mm_sub_ps(t5, t24);
 488     t6          = _mm_sub_ss(t6, t17);
 489     _mm_storeu_ps(ptrB, t4);
 490     _mm_storeu_ps(ptrB+4, t5);
 491     _mm_store_ss(ptrB+8, t6);
 492     t7          = _mm_sub_ps(t7, t22);
 493     t8          = _mm_sub_ps(t8, t25);
 494     t9          = _mm_sub_ss(t9, t18);
 495     _mm_storeu_ps(ptrC, t7);
 496     _mm_storeu_ps(ptrC+4, t8);
 497     _mm_store_ss(ptrC+8, t9);
 498     t10         = _mm_sub_ps(t10, t14);
 499     t11         = _mm_sub_ps(t11, t16);
 500     t12         = _mm_sub_ss(t12, t19);
 501     _mm_storeu_ps(ptrD, t10);
 502     _mm_storeu_ps(ptrD+4, t11);
 503     _mm_store_ss(ptrD+8, t12);
 504 }
 505 #endif
 506
 507 #if defined (_MSC_VER) && defined(_M_IX86)
 508 /* Macro work-around since 32-bit MSVC cannot handle >3 xmm/ymm parameters */
 509 #define gmx_mm_decrement_4rvec_4ptr_swizzle_ps(ptrA, ptrB, ptrC, ptrD, \
 510                                                _x1, _y1, _z1, _x2, _y2, _z2, _x3, _y3, _z3, _x4, _y4, _z4) \
 511     { \
 512         __m128 _t1, _t2, _t3, _t4, _t5, _t6, _t7, _t8, _t9, _t10, _t11; \
 513         __m128 _t12, _t13, _t14, _t15, _t16, _t17, _t18, _t19, _t20, _t21, _t22; \
 514         __m128 _t23, _t24; \
 515         _t13         = _mm_unpackhi_ps(_x1, _y1); \
 516         _x1          = _mm_unpacklo_ps(_x1, _y1); \
 517         _t14         = _mm_unpackhi_ps(_z1, _x2); \
 518         _z1          = _mm_unpacklo_ps(_z1, _x2); \
 519         _t15         = _mm_unpackhi_ps(_y2, _z2); \
 520         _y2          = _mm_unpacklo_ps(_y2, _z2); \
 521         _t16         = _mm_unpackhi_ps(_x3, _y3); \
 522         _x3          = _mm_unpacklo_ps(_x3, _y3); \
 523         _t17         = _mm_unpackhi_ps(_z3, _x4); \
 524         _z3          = _mm_unpacklo_ps(_z3, _x4); \
 525         _t18         = _mm_unpackhi_ps(_y4, _z4); \
 526         _y4          = _mm_unpacklo_ps(_y4, _z4); \
 527         _t19         = _mm_movelh_ps(_x1, _z1); \
 528         _z1          = _mm_movehl_ps(_z1, _x1); \
 529         _t20         = _mm_movelh_ps(_t13, _t14); \
 530         _t14         = _mm_movehl_ps(_t14, _t13); \
 531         _t21         = _mm_movelh_ps(_y2, _x3); \
 532         _x3          = _mm_movehl_ps(_x3, _y2); \
 533         _t22         = _mm_movelh_ps(_t15, _t16); \
 534         _t16         = _mm_movehl_ps(_t16, _t15); \
 535         _t23         = _mm_movelh_ps(_z3, _y4); \
 536         _y4          = _mm_movehl_ps(_y4, _z3); \
 537         _t24         = _mm_movelh_ps(_t17, _t18); \
 538         _t18         = _mm_movehl_ps(_t18, _t17); \
 539         _t1          = _mm_loadu_ps(ptrA); \
 540         _t2          = _mm_loadu_ps(ptrA+4); \
 541         _t3          = _mm_loadu_ps(ptrA+8); \
 542         _t1          = _mm_sub_ps(_t1, _t19); \
 543         _t2          = _mm_sub_ps(_t2, _t21); \
 544         _t3          = _mm_sub_ps(_t3, _t23); \
 545         _mm_storeu_ps(ptrA, _t1); \
 546         _mm_storeu_ps(ptrA+4, _t2); \
 547         _mm_storeu_ps(ptrA+8, _t3); \
 548         _t4          = _mm_loadu_ps(ptrB); \
 549         _t5          = _mm_loadu_ps(ptrB+4); \
 550         _t6          = _mm_loadu_ps(ptrB+8); \
 551         _t4          = _mm_sub_ps(_t4, _z1); \
 552         _t5          = _mm_sub_ps(_t5, _x3); \
 553         _t6          = _mm_sub_ps(_t6, _y4); \
 554         _mm_storeu_ps(ptrB, _t4); \
 555         _mm_storeu_ps(ptrB+4, _t5); \
 556         _mm_storeu_ps(ptrB+8, _t6); \
 557         _t7          = _mm_loadu_ps(ptrC); \
 558         _t8          = _mm_loadu_ps(ptrC+4); \
 559         _t9          = _mm_loadu_ps(ptrC+8); \
 560         _t7          = _mm_sub_ps(_t7, _t20); \
 561         _t8          = _mm_sub_ps(_t8, _t22); \
 562         _t9          = _mm_sub_ps(_t9, _t24); \
 563         _mm_storeu_ps(ptrC, _t7); \
 564         _mm_storeu_ps(ptrC+4, _t8); \
 565         _mm_storeu_ps(ptrC+8, _t9); \
 566         _t10         = _mm_loadu_ps(ptrD); \
 567         _t11         = _mm_loadu_ps(ptrD+4); \
 568         _t12         = _mm_loadu_ps(ptrD+8); \
 569         _t10         = _mm_sub_ps(_t10, _t14); \
 570         _t11         = _mm_sub_ps(_t11, _t16); \
 571         _t12         = _mm_sub_ps(_t12, _t18); \
 572         _mm_storeu_ps(ptrD, _t10); \
 573         _mm_storeu_ps(ptrD+4, _t11); \
 574         _mm_storeu_ps(ptrD+8, _t12); \
 575     }
 576 #else
 577 /* Real function for sane compilers */
 578 static gmx_inline void
 579 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(float * gmx_restrict ptrA, float * gmx_restrict ptrB,
 580                                        float * gmx_restrict ptrC, float * gmx_restrict ptrD,
 581                                        __m128 x1, __m128 y1, __m128 z1,
 582                                        __m128 x2, __m128 y2, __m128 z2,
 583                                        __m128 x3, __m128 y3, __m128 z3,
 584                                        __m128 x4, __m128 y4, __m128 z4)
 585 {
 586     __m128 t1, t2, t3, t4, t5, t6, t7, t8, t9, t10, t11;
 587     __m128 t12, t13, t14, t15, t16, t17, t18, t19, t20, t21, t22;
 588     __m128 t23, t24;
 589     t13         = _mm_unpackhi_ps(x1, y1);
 590     x1          = _mm_unpacklo_ps(x1, y1);
 591     t14         = _mm_unpackhi_ps(z1, x2);
 592     z1          = _mm_unpacklo_ps(z1, x2);
 593     t15         = _mm_unpackhi_ps(y2, z2);
 594     y2          = _mm_unpacklo_ps(y2, z2);
 595     t16         = _mm_unpackhi_ps(x3, y3);
 596     x3          = _mm_unpacklo_ps(x3, y3);
 597     t17         = _mm_unpackhi_ps(z3, x4);
 598     z3          = _mm_unpacklo_ps(z3, x4);
 599     t18         = _mm_unpackhi_ps(y4, z4);
 600     y4          = _mm_unpacklo_ps(y4, z4);
 601     t19         = _mm_movelh_ps(x1, z1);
 602     z1          = _mm_movehl_ps(z1, x1);
 603     t20         = _mm_movelh_ps(t13, t14);
 604     t14         = _mm_movehl_ps(t14, t13);
 605     t21         = _mm_movelh_ps(y2, x3);
 606     x3          = _mm_movehl_ps(x3, y2);
 607     t22         = _mm_movelh_ps(t15, t16);
 608     t16         = _mm_movehl_ps(t16, t15);
 609     t23         = _mm_movelh_ps(z3, y4);
 610     y4          = _mm_movehl_ps(y4, z3);
 611     t24         = _mm_movelh_ps(t17, t18);
 612     t18         = _mm_movehl_ps(t18, t17);
 613     t1          = _mm_loadu_ps(ptrA);
 614     t2          = _mm_loadu_ps(ptrA+4);
 615     t3          = _mm_loadu_ps(ptrA+8);
 616     t1          = _mm_sub_ps(t1, t19);
 617     t2          = _mm_sub_ps(t2, t21);
 618     t3          = _mm_sub_ps(t3, t23);
 619     _mm_storeu_ps(ptrA, t1);
 620     _mm_storeu_ps(ptrA+4, t2);
 621     _mm_storeu_ps(ptrA+8, t3);
 622     t4          = _mm_loadu_ps(ptrB);
 623     t5          = _mm_loadu_ps(ptrB+4);
 624     t6          = _mm_loadu_ps(ptrB+8);
 625     t4          = _mm_sub_ps(t4, z1);
 626     t5          = _mm_sub_ps(t5, x3);
 627     t6          = _mm_sub_ps(t6, y4);
 628     _mm_storeu_ps(ptrB, t4);
 629     _mm_storeu_ps(ptrB+4, t5);
 630     _mm_storeu_ps(ptrB+8, t6);
 631     t7          = _mm_loadu_ps(ptrC);
 632     t8          = _mm_loadu_ps(ptrC+4);
 633     t9          = _mm_loadu_ps(ptrC+8);
 634     t7          = _mm_sub_ps(t7, t20);
 635     t8          = _mm_sub_ps(t8, t22);
 636     t9          = _mm_sub_ps(t9, t24);
 637     _mm_storeu_ps(ptrC, t7);
 638     _mm_storeu_ps(ptrC+4, t8);
 639     _mm_storeu_ps(ptrC+8, t9);
 640     t10         = _mm_loadu_ps(ptrD);
 641     t11         = _mm_loadu_ps(ptrD+4);
 642     t12         = _mm_loadu_ps(ptrD+8);
 643     t10         = _mm_sub_ps(t10, t14);
 644     t11         = _mm_sub_ps(t11, t16);
 645     t12         = _mm_sub_ps(t12, t18);
 646     _mm_storeu_ps(ptrD, t10);
 647     _mm_storeu_ps(ptrD+4, t11);
 648     _mm_storeu_ps(ptrD+8, t12);
 649 }
 650 #endif
 651
 652
 653 static gmx_inline void
 654 gmx_mm_update_iforce_1atom_swizzle_ps(__m128 fix1, __m128 fiy1, __m128 fiz1,
 655                                       float * gmx_restrict fptr,
 656                                       float * gmx_restrict fshiftptr)
 657 {
 658     __m128 t2, t3;
 659
 660     fix1 = _mm_hadd_ps(fix1, fix1);
 661     fiy1 = _mm_hadd_ps(fiy1, fiz1);
 662
 663     fix1 = _mm_hadd_ps(fix1, fiy1); /* fiz1 fiy1 fix1 fix1 */
 664
 665     t2 = _mm_load_ss(fptr);
 666     t2 = _mm_loadh_pi(t2, (__m64 *)(fptr+1));
 667     t3 = _mm_load_ss(fshiftptr);
 668     t3 = _mm_loadh_pi(t3, (__m64 *)(fshiftptr+1));
 669
 670     t2 = _mm_add_ps(t2, fix1);
 671     t3 = _mm_add_ps(t3, fix1);
 672
 673     _mm_store_ss(fptr, t2);
 674     _mm_storeh_pi((__m64 *)(fptr+1), t2);
 675     _mm_store_ss(fshiftptr, t3);
 676     _mm_storeh_pi((__m64 *)(fshiftptr+1), t3);
 677 }
 678
 679 #if defined (_MSC_VER) && defined(_M_IX86)
 680 /* Macro work-around since 32-bit MSVC cannot handle >3 xmm/ymm parameters */
 681 #define gmx_mm_update_iforce_3atom_swizzle_ps(fix1, fiy1, fiz1, fix2, fiy2, fiz2, fix3, fiy3, fiz3, \
 682                                               fptr, fshiftptr) \
 683     { \
 684         __m128 _t1, _t2, _t3, _t4; \
 685 \
 686         fix1 = _mm_hadd_ps(fix1, fiy1); \
 687         fiz1 = _mm_hadd_ps(fiz1, fix2); \
 688         fiy2 = _mm_hadd_ps(fiy2, fiz2); \
 689         fix3 = _mm_hadd_ps(fix3, fiy3); \
 690         fiz3 = _mm_hadd_ps(fiz3, fiz3); \
 691         fix1 = _mm_hadd_ps(fix1, fiz1); \
 692         fiy2 = _mm_hadd_ps(fiy2, fix3); \
 693         fiz3 = _mm_hadd_ps(fiz3, fiz3); \
 694         _mm_storeu_ps(fptr,  _mm_add_ps(fix1, _mm_loadu_ps(fptr)  )); \
 695         _mm_storeu_ps(fptr+4, _mm_add_ps(fiy2, _mm_loadu_ps(fptr+4))); \
 696         _mm_store_ss (fptr+8, _mm_add_ss(fiz3, _mm_load_ss(fptr+8) )); \
 697         _t4 = _mm_load_ss(fshiftptr+2); \
 698         _t4 = _mm_loadh_pi(_t4, (__m64 *)(fshiftptr)); \
 699         _t1 = _mm_shuffle_ps(fiz3, fix1, _MM_SHUFFLE(1, 0, 0, 0)); \
 700         _t2 = _mm_shuffle_ps(fix1, fiy2, _MM_SHUFFLE(3, 2, 2, 2)); \
 701         _t3 = _mm_shuffle_ps(fiy2, fix1, _MM_SHUFFLE(3, 3, 0, 1)); \
 702         _t3 = _mm_shuffle_ps(_t3, _t3, _MM_SHUFFLE(1, 2, 0, 0)); \
 703         _t1 = _mm_add_ps(_t1, _t2); \
 704         _t3 = _mm_add_ps(_t3, _t4); \
 705         _t1 = _mm_add_ps(_t1, _t3); \
 706         _mm_store_ss(fshiftptr+2, _t1); \
 707         _mm_storeh_pi((__m64 *)(fshiftptr), _t1); \
 708     }
 709 #else
 710 /* Real function for sane compilers */
 711 static gmx_inline void
 712 gmx_mm_update_iforce_3atom_swizzle_ps(__m128 fix1, __m128 fiy1, __m128 fiz1,
 713                                       __m128 fix2, __m128 fiy2, __m128 fiz2,
 714                                       __m128 fix3, __m128 fiy3, __m128 fiz3,
 715                                       float * gmx_restrict fptr,
 716                                       float * gmx_restrict fshiftptr)
 717 {
 718     __m128 t1, t2, t3, t4;
 719
 720     fix1 = _mm_hadd_ps(fix1, fiy1);
 721     fiz1 = _mm_hadd_ps(fiz1, fix2);
 722     fiy2 = _mm_hadd_ps(fiy2, fiz2);
 723     fix3 = _mm_hadd_ps(fix3, fiy3);
 724     fiz3 = _mm_hadd_ps(fiz3, fiz3);
 725
 726     fix1 = _mm_hadd_ps(fix1, fiz1); /* fix2 fiz1 fiy1 fix1 */
 727     fiy2 = _mm_hadd_ps(fiy2, fix3); /* fiy3 fix3 fiz2 fiy2 */
 728     fiz3 = _mm_hadd_ps(fiz3, fiz3); /*  -    -    -   fiz3 */
 729
 730     _mm_storeu_ps(fptr,  _mm_add_ps(fix1, _mm_loadu_ps(fptr)  ));
 731     _mm_storeu_ps(fptr+4, _mm_add_ps(fiy2, _mm_loadu_ps(fptr+4)));
 732     _mm_store_ss (fptr+8, _mm_add_ss(fiz3, _mm_load_ss(fptr+8) ));
 733
 734     t4 = _mm_load_ss(fshiftptr+2);
 735     t4 = _mm_loadh_pi(t4, (__m64 *)(fshiftptr));
 736
 737     t1 = _mm_shuffle_ps(fiz3, fix1, _MM_SHUFFLE(1, 0, 0, 0)); /* fiy1 fix1  -   fiz3 */
 738     t2 = _mm_shuffle_ps(fix1, fiy2, _MM_SHUFFLE(3, 2, 2, 2)); /* fiy3 fix3  -   fiz1 */
 739     t3 = _mm_shuffle_ps(fiy2, fix1, _MM_SHUFFLE(3, 3, 0, 1)); /* fix2 fix2 fiy2 fiz2 */
 740     t3 = _mm_shuffle_ps(t3, t3, _MM_SHUFFLE(1, 2, 0, 0));     /* fiy2 fix2  -   fiz2 */
 741
 742     t1 = _mm_add_ps(t1, t2);
 743     t3 = _mm_add_ps(t3, t4);
 744     t1 = _mm_add_ps(t1, t3); /* y x - z */
 745
 746     _mm_store_ss(fshiftptr+2, t1);
 747     _mm_storeh_pi((__m64 *)(fshiftptr), t1);
 748 }
 749 #endif
 750
 751 #if defined (_MSC_VER) && defined(_M_IX86)
 752 /* Macro work-around since 32-bit MSVC cannot handle >3 xmm/ymm parameters */
 753 #define gmx_mm_update_iforce_4atom_swizzle_ps(fix1, fiy1, fiz1, fix2, fiy2, fiz2, fix3, fiy3, fiz3, fix4, fiy4, fiz4, \
 754                                               fptr, fshiftptr) \
 755     { \
 756         __m128 _t1, _t2, _t3, _t4, _t5; \
 757 \
 758         fix1 = _mm_hadd_ps(fix1, fiy1); \
 759         fiz1 = _mm_hadd_ps(fiz1, fix2); \
 760         fiy2 = _mm_hadd_ps(fiy2, fiz2); \
 761         fix3 = _mm_hadd_ps(fix3, fiy3); \
 762         fiz3 = _mm_hadd_ps(fiz3, fix4); \
 763         fiy4 = _mm_hadd_ps(fiy4, fiz4); \
 764         fix1 = _mm_hadd_ps(fix1, fiz1); \
 765         fiy2 = _mm_hadd_ps(fiy2, fix3); \
 766         fiz3 = _mm_hadd_ps(fiz3, fiy4); \
 767         _mm_storeu_ps(fptr,  _mm_add_ps(fix1, _mm_loadu_ps(fptr)  )); \
 768         _mm_storeu_ps(fptr+4, _mm_add_ps(fiy2, _mm_loadu_ps(fptr+4))); \
 769         _mm_storeu_ps(fptr+8, _mm_add_ps(fiz3, _mm_loadu_ps(fptr+8))); \
 770         _t5 = _mm_load_ss(fshiftptr+2); \
 771         _t5 = _mm_loadh_pi(_t5, (__m64 *)(fshiftptr)); \
 772         _t1 = _mm_shuffle_ps(fix1, fix1, _MM_SHUFFLE(1, 0, 2, 2)); \
 773         _t2 = _mm_shuffle_ps(fiy2, fiy2, _MM_SHUFFLE(3, 2, 1, 1)); \
 774         _t3 = _mm_shuffle_ps(fiz3, fiz3, _MM_SHUFFLE(2, 1, 0, 0)); \
 775         _t4 = _mm_shuffle_ps(fix1, fiy2, _MM_SHUFFLE(0, 0, 3, 3)); \
 776         _t4 = _mm_shuffle_ps(fiz3, _t4, _MM_SHUFFLE(2, 0, 3, 3)); \
 777         _t1 = _mm_add_ps(_t1, _t2); \
 778         _t3 = _mm_add_ps(_t3, _t4); \
 779         _t1 = _mm_add_ps(_t1, _t3); \
 780         _t5 = _mm_add_ps(_t5, _t1); \
 781         _mm_store_ss(fshiftptr+2, _t5); \
 782         _mm_storeh_pi((__m64 *)(fshiftptr), _t5); \
 783     }
 784 #else
 785 /* Real function for sane compilers */
 786 static gmx_inline void
 787 gmx_mm_update_iforce_4atom_swizzle_ps(__m128 fix1, __m128 fiy1, __m128 fiz1,
 788                                       __m128 fix2, __m128 fiy2, __m128 fiz2,
 789                                       __m128 fix3, __m128 fiy3, __m128 fiz3,
 790                                       __m128 fix4, __m128 fiy4, __m128 fiz4,
 791                                       float * gmx_restrict fptr,
 792                                       float * gmx_restrict fshiftptr)
 793 {
 794     __m128 t1, t2, t3, t4, t5;
 795
 796     fix1 = _mm_hadd_ps(fix1, fiy1);
 797     fiz1 = _mm_hadd_ps(fiz1, fix2);
 798     fiy2 = _mm_hadd_ps(fiy2, fiz2);
 799     fix3 = _mm_hadd_ps(fix3, fiy3);
 800     fiz3 = _mm_hadd_ps(fiz3, fix4);
 801     fiy4 = _mm_hadd_ps(fiy4, fiz4);
 802
 803     fix1 = _mm_hadd_ps(fix1, fiz1); /* fix2 fiz1 fiy1 fix1 */
 804     fiy2 = _mm_hadd_ps(fiy2, fix3); /* fiy3 fix3 fiz2 fiy2 */
 805     fiz3 = _mm_hadd_ps(fiz3, fiy4); /* fiz4 fiy4 fix4 fiz3 */
 806
 807     _mm_storeu_ps(fptr,  _mm_add_ps(fix1, _mm_loadu_ps(fptr)  ));
 808     _mm_storeu_ps(fptr+4, _mm_add_ps(fiy2, _mm_loadu_ps(fptr+4)));
 809     _mm_storeu_ps(fptr+8, _mm_add_ps(fiz3, _mm_loadu_ps(fptr+8)));
 810
 811     t5 = _mm_load_ss(fshiftptr+2);
 812     t5 = _mm_loadh_pi(t5, (__m64 *)(fshiftptr));
 813
 814     t1 = _mm_shuffle_ps(fix1, fix1, _MM_SHUFFLE(1, 0, 2, 2));
 815     t2 = _mm_shuffle_ps(fiy2, fiy2, _MM_SHUFFLE(3, 2, 1, 1));
 816     t3 = _mm_shuffle_ps(fiz3, fiz3, _MM_SHUFFLE(2, 1, 0, 0));
 817     t4 = _mm_shuffle_ps(fix1, fiy2, _MM_SHUFFLE(0, 0, 3, 3));
 818     t4 = _mm_shuffle_ps(fiz3, t4, _MM_SHUFFLE(2, 0, 3, 3));
 819
 820     t1 = _mm_add_ps(t1, t2);
 821     t3 = _mm_add_ps(t3, t4);
 822     t1 = _mm_add_ps(t1, t3);
 823     t5 = _mm_add_ps(t5, t1);
 824
 825     _mm_store_ss(fshiftptr+2, t5);
 826     _mm_storeh_pi((__m64 *)(fshiftptr), t5);
 827 }
 828 #endif
 829
 830
 831 static gmx_inline void
 832 gmx_mm_update_1pot_ps(__m128 pot1, float * gmx_restrict ptrA)
 833 {
 834     pot1 = _mm_add_ps(pot1, _mm_movehl_ps(_mm_setzero_ps(), pot1));
 835     pot1 = _mm_add_ps(pot1, _mm_shuffle_ps(pot1, pot1, _MM_SHUFFLE(0, 0, 0, 1)));
 836     _mm_store_ss(ptrA, _mm_add_ss(pot1, _mm_load_ss(ptrA)));
 837 }
 838
 839 static gmx_inline void
 840 gmx_mm_update_2pot_ps(__m128 pot1, float * gmx_restrict ptrA,
 841                       __m128 pot2, float * gmx_restrict ptrB)
 842 {
 843     __m128 t1, t2;
 844     t1   = _mm_movehl_ps(pot2, pot1);
 845     t2   = _mm_movelh_ps(pot1, pot2);
 846     t1   = _mm_add_ps(t1, t2);
 847     t2   = _mm_shuffle_ps(t1, t1, _MM_SHUFFLE(3, 3, 1, 1));
 848     pot1 = _mm_add_ps(t1, t2);
 849     pot2 = _mm_movehl_ps(t2, pot1);
 850     _mm_store_ss(ptrA, _mm_add_ss(pot1, _mm_load_ss(ptrA)));
 851     _mm_store_ss(ptrB, _mm_add_ss(pot2, _mm_load_ss(ptrB)));
 852 }
 853
 854
 855 #endif /* _kernelutil_x86_sse4_1_single_h_ */