src/gmxlib/nonbonded/nb_kernel_sse4_1_single/kernelutil_x86_sse4_1_single.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2011-2012, The GROMACS Development Team
   5  * Copyright (c) 2012, by the GROMACS development team, led by
   6  * David van der Spoel, Berk Hess, Erik Lindahl, and including many
   7  * others, as listed in the AUTHORS file in the top-level source
   8  * directory and at http://www.gromacs.org.
   9  *
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  11  * modify it under the terms of the GNU Lesser General Public License
  12  * as published by the Free Software Foundation; either version 2.1
  13  * of the License, or (at your option) any later version.
  14  *
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  35  */
  36 #ifndef _kernelutil_x86_sse4_1_single_h_
  37 #define _kernelutil_x86_sse4_1_single_h_
  38
  39 #include <math.h>
  40
  41 #include "gmx_x86_sse4_1.h"
  42
  43 #undef gmx_restrict
  44 #define gmx_restrict
  45
  46 /* Normal sum of four xmm registers */
  47 #define gmx_mm_sum4_ps(t0,t1,t2,t3)  _mm_add_ps(_mm_add_ps(t0,t1),_mm_add_ps(t2,t3))
  48
  49 static gmx_inline __m128
  50 gmx_mm_calc_rsq_ps(__m128 dx, __m128 dy, __m128 dz)
  51 {
  52     return _mm_add_ps( _mm_add_ps( _mm_mul_ps(dx,dx), _mm_mul_ps(dy,dy) ), _mm_mul_ps(dz,dz) );
  53 }
  54
  55 static gmx_inline int
  56 gmx_mm_any_lt(__m128 a, __m128 b)
  57 {
  58     return _mm_movemask_ps(_mm_cmplt_ps(a,b));
  59 }
  60
  61 /* Load a single value from 1-4 places, merge into xmm register */
  62
  63 static gmx_inline __m128
  64 gmx_mm_load_4real_swizzle_ps(const float * gmx_restrict ptrA,
  65                              const float * gmx_restrict ptrB,
  66                              const float * gmx_restrict ptrC,
  67                              const float * gmx_restrict ptrD)
  68 {
  69     __m128 t1,t2;
  70
  71     t1 = _mm_unpacklo_ps(_mm_load_ss(ptrA),_mm_load_ss(ptrC));
  72     t2 = _mm_unpacklo_ps(_mm_load_ss(ptrB),_mm_load_ss(ptrD));
  73     return _mm_unpacklo_ps(t1,t2);
  74 }
  75
  76 static gmx_inline void
  77 gmx_mm_store_4real_swizzle_ps(float * gmx_restrict ptrA,
  78                               float * gmx_restrict ptrB,
  79                               float * gmx_restrict ptrC,
  80                               float * gmx_restrict ptrD,
  81                               __m128 xmm1)
  82 {
  83     __m128 t2,t3,t4;
  84
  85     t3       = _mm_movehl_ps(_mm_setzero_ps(),xmm1);
  86     t2       = _mm_shuffle_ps(xmm1,xmm1,_MM_SHUFFLE(1,1,1,1));
  87     t4       = _mm_shuffle_ps(t3,t3,_MM_SHUFFLE(1,1,1,1));
  88     _mm_store_ss(ptrA,xmm1);
  89     _mm_store_ss(ptrB,t2);
  90     _mm_store_ss(ptrC,t3);
  91     _mm_store_ss(ptrD,t4);
  92 }
  93
  94 /* Similar to store, but increments value in memory */
  95 static gmx_inline void
  96 gmx_mm_increment_4real_swizzle_ps(float * gmx_restrict ptrA,
  97                                   float * gmx_restrict ptrB,
  98                                   float * gmx_restrict ptrC,
  99                                   float * gmx_restrict ptrD, __m128 xmm1)
 100 {
 101     __m128 tmp;
 102
 103     tmp = gmx_mm_load_4real_swizzle_ps(ptrA,ptrB,ptrC,ptrD);
 104     tmp = _mm_add_ps(tmp,xmm1);
 105     gmx_mm_store_4real_swizzle_ps(ptrA,ptrB,ptrC,ptrD,tmp);
 106 }
 107
 108
 109 static gmx_inline void
 110 gmx_mm_load_4pair_swizzle_ps(const float * gmx_restrict p1,
 111                              const float * gmx_restrict p2,
 112                              const float * gmx_restrict p3,
 113                              const float * gmx_restrict p4,
 114                              __m128 * gmx_restrict c6,
 115                              __m128 * gmx_restrict c12)
 116 {
 117     __m128 t1,t2,t3,t4;
 118
 119     t1   = _mm_loadl_pi(_mm_setzero_ps(),(__m64 *)p1);   /* - - c12a  c6a */
 120     t2   = _mm_loadl_pi(_mm_setzero_ps(),(__m64 *)p2);   /* - - c12b  c6b */
 121     t3   = _mm_loadl_pi(_mm_setzero_ps(),(__m64 *)p3);   /* - - c12c  c6c */
 122     t4   = _mm_loadl_pi(_mm_setzero_ps(),(__m64 *)p4);   /* - - c12d  c6d */
 123     t1   = _mm_unpacklo_ps(t1,t2);
 124     t2   = _mm_unpacklo_ps(t3,t4);
 125     *c6  = _mm_movelh_ps(t1,t2);
 126     *c12 = _mm_movehl_ps(t2,t1);
 127 }
 128
 129
 130 static gmx_inline void
 131 gmx_mm_load_shift_and_1rvec_broadcast_ps(const float * gmx_restrict xyz_shift,
 132         const float * gmx_restrict xyz,
 133         __m128 * gmx_restrict x1,
 134         __m128 * gmx_restrict y1,
 135         __m128 * gmx_restrict z1)
 136 {
 137     __m128 t1,t2,t3,t4;
 138
 139     t1   = _mm_loadl_pi(_mm_setzero_ps(),(__m64 *)xyz_shift);
 140     t2   = _mm_loadl_pi(_mm_setzero_ps(),(__m64 *)xyz);
 141     t3   = _mm_load_ss(xyz_shift+2);
 142     t4   = _mm_load_ss(xyz+2);
 143     t1   = _mm_add_ps(t1,t2);
 144     t3   = _mm_add_ss(t3,t4);
 145
 146     *x1  = _mm_shuffle_ps(t1,t1,_MM_SHUFFLE(0,0,0,0));
 147     *y1  = _mm_shuffle_ps(t1,t1,_MM_SHUFFLE(1,1,1,1));
 148     *z1  = _mm_shuffle_ps(t3,t3,_MM_SHUFFLE(0,0,0,0));
 149 }
 150
 151
 152 static gmx_inline void
 153 gmx_mm_load_shift_and_3rvec_broadcast_ps(const float * gmx_restrict xyz_shift,
 154         const float * gmx_restrict xyz,
 155         __m128 * gmx_restrict x1, __m128 * gmx_restrict y1, __m128 * gmx_restrict z1,
 156         __m128 * gmx_restrict x2, __m128 * gmx_restrict y2, __m128 * gmx_restrict z2,
 157         __m128 * gmx_restrict x3, __m128 * gmx_restrict y3, __m128 * gmx_restrict z3)
 158 {
 159     __m128 tA,tB;
 160     __m128 t1,t2,t3,t4,t5,t6;
 161
 162     tA   = _mm_loadl_pi(_mm_setzero_ps(),(__m64 *)xyz_shift);
 163     tB   = _mm_load_ss(xyz_shift+2);
 164
 165     t1   = _mm_loadu_ps(xyz);
 166     t2   = _mm_loadu_ps(xyz+4);
 167     t3   = _mm_load_ss(xyz+8);
 168
 169     tA   = _mm_movelh_ps(tA,tB);
 170     t4   = _mm_shuffle_ps(tA,tA,_MM_SHUFFLE(0,2,1,0));
 171     t5   = _mm_shuffle_ps(tA,tA,_MM_SHUFFLE(1,0,2,1));
 172     t6   = _mm_shuffle_ps(tA,tA,_MM_SHUFFLE(2,1,0,2));
 173
 174     t1   = _mm_add_ps(t1,t4);
 175     t2   = _mm_add_ps(t2,t5);
 176     t3   = _mm_add_ss(t3,t6);
 177
 178     *x1  = _mm_shuffle_ps(t1,t1,_MM_SHUFFLE(0,0,0,0));
 179     *y1  = _mm_shuffle_ps(t1,t1,_MM_SHUFFLE(1,1,1,1));
 180     *z1  = _mm_shuffle_ps(t1,t1,_MM_SHUFFLE(2,2,2,2));
 181     *x2  = _mm_shuffle_ps(t1,t1,_MM_SHUFFLE(3,3,3,3));
 182     *y2  = _mm_shuffle_ps(t2,t2,_MM_SHUFFLE(0,0,0,0));
 183     *z2  = _mm_shuffle_ps(t2,t2,_MM_SHUFFLE(1,1,1,1));
 184     *x3  = _mm_shuffle_ps(t2,t2,_MM_SHUFFLE(2,2,2,2));
 185     *y3  = _mm_shuffle_ps(t2,t2,_MM_SHUFFLE(3,3,3,3));
 186     *z3  = _mm_shuffle_ps(t3,t3,_MM_SHUFFLE(0,0,0,0));
 187 }
 188
 189
 190 static gmx_inline void
 191 gmx_mm_load_shift_and_4rvec_broadcast_ps(const float * gmx_restrict xyz_shift,
 192         const float * gmx_restrict xyz,
 193         __m128 * gmx_restrict x1, __m128 * gmx_restrict y1, __m128 * gmx_restrict z1,
 194         __m128 * gmx_restrict x2, __m128 * gmx_restrict y2, __m128 * gmx_restrict z2,
 195         __m128 * gmx_restrict x3, __m128 * gmx_restrict y3, __m128 * gmx_restrict z3,
 196         __m128 * gmx_restrict x4, __m128 * gmx_restrict y4, __m128 * gmx_restrict z4)
 197 {
 198     __m128 tA,tB;
 199     __m128 t1,t2,t3,t4,t5,t6;
 200
 201     tA   = _mm_castpd_ps(_mm_load_sd((const double *)xyz_shift));
 202     tB   = _mm_load_ss(xyz_shift+2);
 203
 204     t1   = _mm_loadu_ps(xyz);
 205     t2   = _mm_loadu_ps(xyz+4);
 206     t3   = _mm_loadu_ps(xyz+8);
 207
 208     tA   = _mm_movelh_ps(tA,tB);
 209     t4   = _mm_shuffle_ps(tA,tA,_MM_SHUFFLE(0,2,1,0));
 210     t5   = _mm_shuffle_ps(tA,tA,_MM_SHUFFLE(1,0,2,1));
 211     t6   = _mm_shuffle_ps(tA,tA,_MM_SHUFFLE(2,1,0,2));
 212
 213     t1   = _mm_add_ps(t1,t4);
 214     t2   = _mm_add_ps(t2,t5);
 215     t3   = _mm_add_ps(t3,t6);
 216
 217     *x1  = _mm_shuffle_ps(t1,t1,_MM_SHUFFLE(0,0,0,0));
 218     *y1  = _mm_shuffle_ps(t1,t1,_MM_SHUFFLE(1,1,1,1));
 219     *z1  = _mm_shuffle_ps(t1,t1,_MM_SHUFFLE(2,2,2,2));
 220     *x2  = _mm_shuffle_ps(t1,t1,_MM_SHUFFLE(3,3,3,3));
 221     *y2  = _mm_shuffle_ps(t2,t2,_MM_SHUFFLE(0,0,0,0));
 222     *z2  = _mm_shuffle_ps(t2,t2,_MM_SHUFFLE(1,1,1,1));
 223     *x3  = _mm_shuffle_ps(t2,t2,_MM_SHUFFLE(2,2,2,2));
 224     *y3  = _mm_shuffle_ps(t2,t2,_MM_SHUFFLE(3,3,3,3));
 225     *z3  = _mm_shuffle_ps(t3,t3,_MM_SHUFFLE(0,0,0,0));
 226     *x4  = _mm_shuffle_ps(t3,t3,_MM_SHUFFLE(1,1,1,1));
 227     *y4  = _mm_shuffle_ps(t3,t3,_MM_SHUFFLE(2,2,2,2));
 228     *z4  = _mm_shuffle_ps(t3,t3,_MM_SHUFFLE(3,3,3,3));
 229 }
 230
 231
 232 static gmx_inline void
 233 gmx_mm_load_1rvec_4ptr_swizzle_ps(const float * gmx_restrict ptrA,
 234                                   const float * gmx_restrict ptrB,
 235                                   const float * gmx_restrict ptrC,
 236                                   const float * gmx_restrict ptrD,
 237                                   __m128 *      gmx_restrict x1,
 238                                   __m128 *      gmx_restrict y1,
 239                                   __m128 *      gmx_restrict z1)
 240 {
 241     __m128 t1,t2,t3,t4,t5,t6,t7,t8;
 242     t1   = _mm_castpd_ps(_mm_load_sd((const double *)ptrA));
 243     t2   = _mm_castpd_ps(_mm_load_sd((const double *)ptrB));
 244     t3   = _mm_castpd_ps(_mm_load_sd((const double *)ptrC));
 245     t4   = _mm_castpd_ps(_mm_load_sd((const double *)ptrD));
 246     t5 = _mm_load_ss(ptrA+2);
 247     t6 = _mm_load_ss(ptrB+2);
 248     t7 = _mm_load_ss(ptrC+2);
 249     t8 = _mm_load_ss(ptrD+2);
 250     t1 = _mm_unpacklo_ps(t1,t2);
 251     t3 = _mm_unpacklo_ps(t3,t4);
 252     *x1 = _mm_movelh_ps(t1,t3);
 253     *y1 = _mm_movehl_ps(t3,t1);
 254     t5  = _mm_unpacklo_ps(t5,t6);
 255     t7  = _mm_unpacklo_ps(t7,t8);
 256     *z1 = _mm_movelh_ps(t5,t7);
 257 }
 258
 259
 260 static gmx_inline void
 261 gmx_mm_load_3rvec_4ptr_swizzle_ps(const float * gmx_restrict ptrA,
 262                                   const float * gmx_restrict ptrB,
 263                                   const float * gmx_restrict ptrC,
 264                                   const float * gmx_restrict ptrD,
 265                                   __m128 * gmx_restrict x1, __m128 * gmx_restrict y1, __m128 * gmx_restrict z1,
 266                                   __m128 * gmx_restrict x2, __m128 * gmx_restrict y2, __m128 * gmx_restrict z2,
 267                                   __m128 * gmx_restrict x3, __m128 * gmx_restrict y3, __m128 * gmx_restrict z3)
 268 {
 269     __m128 t1,t2,t3,t4;
 270     t1            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)ptrA ) );
 271     t2            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)ptrB ) );
 272     t3            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)ptrC ) );
 273     t4            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)ptrD ) );
 274     _MM_TRANSPOSE4_PS(t1,t2,t3,t4);
 275     *x1           = t1;
 276     *y1           = t2;
 277     *z1           = t3;
 278     *x2           = t4;
 279     t1            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)(ptrA+4) ) );
 280     t2            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)(ptrB+4) ) );
 281     t3            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)(ptrC+4) ) );
 282     t4            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)(ptrD+4) ) );
 283     _MM_TRANSPOSE4_PS(t1,t2,t3,t4);
 284     *y2           = t1;
 285     *z2           = t2;
 286     *x3           = t3;
 287     *y3           = t4;
 288     t1            = _mm_load_ss(ptrA+8);
 289     t2            = _mm_load_ss(ptrB+8);
 290     t3            = _mm_load_ss(ptrC+8);
 291     t4            = _mm_load_ss(ptrD+8);
 292     t1            = _mm_unpacklo_ps(t1,t3);
 293     t3            = _mm_unpacklo_ps(t2,t4);
 294     *z3           = _mm_unpacklo_ps(t1,t3);
 295 }
 296
 297
 298 static gmx_inline void
 299 gmx_mm_load_4rvec_4ptr_swizzle_ps(const float * gmx_restrict ptrA,
 300                                   const float * gmx_restrict ptrB,
 301                                   const float * gmx_restrict ptrC,
 302                                   const float * gmx_restrict ptrD,
 303                                   __m128 * gmx_restrict x1, __m128 * gmx_restrict y1, __m128 * gmx_restrict z1,
 304                                   __m128 * gmx_restrict x2, __m128 * gmx_restrict y2, __m128 * gmx_restrict z2,
 305                                   __m128 * gmx_restrict x3, __m128 * gmx_restrict y3, __m128 * gmx_restrict z3,
 306                                   __m128 * gmx_restrict x4, __m128 * gmx_restrict y4, __m128 * gmx_restrict z4)
 307 {
 308     __m128 t1,t2,t3,t4;
 309     t1            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)(ptrA) ) );
 310     t2            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)(ptrB) ) );
 311     t3            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)(ptrC) ) );
 312     t4            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)(ptrD) ) );
 313     _MM_TRANSPOSE4_PS(t1,t2,t3,t4);
 314     *x1           = t1;
 315     *y1           = t2;
 316     *z1           = t3;
 317     *x2           = t4;
 318     t1            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)(ptrA+4) ) );
 319     t2            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)(ptrB+4) ) );
 320     t3            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)(ptrC+4) ) );
 321     t4            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)(ptrD+4) ) );
 322     _MM_TRANSPOSE4_PS(t1,t2,t3,t4);
 323     *y2           = t1;
 324     *z2           = t2;
 325     *x3           = t3;
 326     *y3           = t4;
 327     t1            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)(ptrA+8) ) );
 328     t2            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)(ptrB+8) ) );
 329     t3            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)(ptrC+8) ) );
 330     t4            = gmx_mm_castsi128_ps( _mm_lddqu_si128( (void *)(ptrD+8) ) );
 331     _MM_TRANSPOSE4_PS(t1,t2,t3,t4);
 332     *z3           = t1;
 333     *x4           = t2;
 334     *y4           = t3;
 335     *z4           = t4;
 336 }
 337
 338
 339
 340 static gmx_inline void
 341 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(float * ptrA,
 342                                        float * ptrB,
 343                                        float * ptrC,
 344                                        float * ptrD,
 345                                        __m128 x1, __m128 y1, __m128 z1)
 346 {
 347     __m128 t1,t2,t3,t4,t5,t6,t7,t8,t9,t10,t11,t12;
 348     t5          = _mm_unpacklo_ps(y1,z1);
 349     t6          = _mm_unpackhi_ps(y1,z1);
 350     t7          = _mm_shuffle_ps(x1,t5,_MM_SHUFFLE(1,0,0,0));
 351     t8          = _mm_shuffle_ps(x1,t5,_MM_SHUFFLE(3,2,0,1));
 352     t9          = _mm_shuffle_ps(x1,t6,_MM_SHUFFLE(1,0,0,2));
 353     t10         = _mm_shuffle_ps(x1,t6,_MM_SHUFFLE(3,2,0,3));
 354     t1          = _mm_load_ss(ptrA);
 355     t1          = _mm_loadh_pi(t1,(__m64 *)(ptrA+1));
 356     t1          = _mm_sub_ps(t1,t7);
 357     _mm_store_ss(ptrA,t1);
 358     _mm_storeh_pi((__m64 *)(ptrA+1),t1);
 359     t2          = _mm_load_ss(ptrB);
 360     t2          = _mm_loadh_pi(t2,(__m64 *)(ptrB+1));
 361     t2          = _mm_sub_ps(t2,t8);
 362     _mm_store_ss(ptrB,t2);
 363     _mm_storeh_pi((__m64 *)(ptrB+1),t2);
 364     t3          = _mm_load_ss(ptrC);
 365     t3          = _mm_loadh_pi(t3,(__m64 *)(ptrC+1));
 366     t3          = _mm_sub_ps(t3,t9);
 367     _mm_store_ss(ptrC,t3);
 368     _mm_storeh_pi((__m64 *)(ptrC+1),t3);
 369     t4          = _mm_load_ss(ptrD);
 370     t4          = _mm_loadh_pi(t4,(__m64 *)(ptrD+1));
 371     t4          = _mm_sub_ps(t4,t10);
 372     _mm_store_ss(ptrD,t4);
 373     _mm_storeh_pi((__m64 *)(ptrD+1),t4);
 374 }
 375
 376
 377
 378 #if defined (_MSC_VER) && defined(_M_IX86)
 379 /* Macro work-around since 32-bit MSVC cannot handle >3 xmm/ymm parameters */
 380 #define gmx_mm_decrement_3rvec_4ptr_swizzle_ps(ptrA,ptrB,ptrC,ptrD, \
 381 _x1,_y1,_z1,_x2,_y2,_z2,_x3,_y3,_z3) \
 382 {\
 383 __m128 _t1,_t2,_t3,_t4,_t5,_t6,_t7,_t8,_t9,_t10;\
 384 __m128 _t11,_t12,_t13,_t14,_t15,_t16,_t17,_t18,_t19;\
 385 __m128 _t20,_t21,_t22,_t23,_t24,_t25;\
 386 _t13         = _mm_unpackhi_ps(_x1,_y1);\
 387 _x1          = _mm_unpacklo_ps(_x1,_y1);\
 388 _t14         = _mm_unpackhi_ps(_z1,_x2);\
 389 _z1          = _mm_unpacklo_ps(_z1,_x2);\
 390 _t15         = _mm_unpackhi_ps(_y2,_z2);\
 391 _y2          = _mm_unpacklo_ps(_y2,_z2);\
 392 _t16         = _mm_unpackhi_ps(_x3,_y3);\
 393 _x3          = _mm_unpacklo_ps(_x3,_y3);\
 394 _t17         = _mm_shuffle_ps(_z3,_z3,_MM_SHUFFLE(0,0,0,1));\
 395 _t18         = _mm_movehl_ps(_z3,_z3);\
 396 _t19         = _mm_shuffle_ps(_t18,_t18,_MM_SHUFFLE(0,0,0,1));\
 397 _t20         = _mm_movelh_ps(_x1,_z1);\
 398 _t21         = _mm_movehl_ps(_z1,_x1);\
 399 _t22         = _mm_movelh_ps(_t13,_t14);\
 400 _t14         = _mm_movehl_ps(_t14,_t13);\
 401 _t23         = _mm_movelh_ps(_y2,_x3);\
 402 _t24         = _mm_movehl_ps(_x3,_y2);\
 403 _t25         = _mm_movelh_ps(_t15,_t16);\
 404 _t16         = _mm_movehl_ps(_t16,_t15);\
 405 _t1          = _mm_loadu_ps(ptrA);\
 406 _t2          = _mm_loadu_ps(ptrA+4);\
 407 _t3          = _mm_load_ss(ptrA+8);\
 408 _t1          = _mm_sub_ps(_t1,_t20);\
 409 _t2          = _mm_sub_ps(_t2,_t23);\
 410 _t3          = _mm_sub_ss(_t3,_z3);\
 411 _mm_storeu_ps(ptrA,_t1);\
 412 _mm_storeu_ps(ptrA+4,_t2);\
 413 _mm_store_ss(ptrA+8,_t3);\
 414 _t4          = _mm_loadu_ps(ptrB);\
 415 _t5          = _mm_loadu_ps(ptrB+4);\
 416 _t6          = _mm_load_ss(ptrB+8);\
 417 _t4          = _mm_sub_ps(_t4,_t21);\
 418 _t5          = _mm_sub_ps(_t5,_t24);\
 419 _t6          = _mm_sub_ss(_t6,_t17);\
 420 _mm_storeu_ps(ptrB,_t4);\
 421 _mm_storeu_ps(ptrB+4,_t5);\
 422 _mm_store_ss(ptrB+8,_t6);\
 423 _t7          = _mm_loadu_ps(ptrC);\
 424 _t8          = _mm_loadu_ps(ptrC+4);\
 425 _t9          = _mm_load_ss(ptrC+8);\
 426 _t7          = _mm_sub_ps(_t7,_t22);\
 427 _t8          = _mm_sub_ps(_t8,_t25);\
 428 _t9          = _mm_sub_ss(_t9,_t18);\
 429 _mm_storeu_ps(ptrC,_t7);\
 430 _mm_storeu_ps(ptrC+4,_t8);\
 431 _mm_store_ss(ptrC+8,_t9);\
 432 _t10         = _mm_loadu_ps(ptrD);\
 433 _t11         = _mm_loadu_ps(ptrD+4);\
 434 _t12         = _mm_load_ss(ptrD+8);\
 435 _t10         = _mm_sub_ps(_t10,_t14);\
 436 _t11         = _mm_sub_ps(_t11,_t16);\
 437 _t12         = _mm_sub_ss(_t12,_t19);\
 438 _mm_storeu_ps(ptrD,_t10);\
 439 _mm_storeu_ps(ptrD+4,_t11);\
 440 _mm_store_ss(ptrD+8,_t12);\
 441 }
 442 #else
 443 /* Real function for sane compilers */
 444 static gmx_inline void
 445 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(float * gmx_restrict ptrA, float * gmx_restrict ptrB,
 446                                        float * gmx_restrict ptrC, float * gmx_restrict ptrD,
 447                                        __m128 x1, __m128 y1, __m128 z1,
 448                                        __m128 x2, __m128 y2, __m128 z2,
 449                                        __m128 x3, __m128 y3, __m128 z3)
 450 {
 451     __m128 t1,t2,t3,t4,t5,t6,t7,t8,t9,t10;
 452     __m128 t11,t12,t13,t14,t15,t16,t17,t18,t19;
 453     __m128 t20,t21,t22,t23,t24,t25;
 454
 455     t13         = _mm_unpackhi_ps(x1,y1);
 456     x1          = _mm_unpacklo_ps(x1,y1);
 457     t14         = _mm_unpackhi_ps(z1,x2);
 458     z1          = _mm_unpacklo_ps(z1,x2);
 459     t15         = _mm_unpackhi_ps(y2,z2);
 460     y2          = _mm_unpacklo_ps(y2,z2);
 461     t16         = _mm_unpackhi_ps(x3,y3);
 462     x3          = _mm_unpacklo_ps(x3,y3);
 463     t17         = _mm_shuffle_ps(z3,z3,_MM_SHUFFLE(0,0,0,1));
 464     t18         = _mm_movehl_ps(z3,z3);
 465     t19         = _mm_shuffle_ps(t18,t18,_MM_SHUFFLE(0,0,0,1));
 466     t20         = _mm_movelh_ps(x1,z1);
 467     t21         = _mm_movehl_ps(z1,x1);
 468     t22         = _mm_movelh_ps(t13,t14);
 469     t14         = _mm_movehl_ps(t14,t13);
 470     t23         = _mm_movelh_ps(y2,x3);
 471     t24         = _mm_movehl_ps(x3,y2);
 472     t25         = _mm_movelh_ps(t15,t16);
 473     t16         = _mm_movehl_ps(t16,t15);
 474     t1          = _mm_loadu_ps(ptrA);
 475     t2          = _mm_loadu_ps(ptrA+4);
 476     t3          = _mm_load_ss(ptrA+8);
 477     t4          = _mm_loadu_ps(ptrB);
 478     t5          = _mm_loadu_ps(ptrB+4);
 479     t6          = _mm_load_ss(ptrB+8);
 480     t7          = _mm_loadu_ps(ptrC);
 481     t8          = _mm_loadu_ps(ptrC+4);
 482     t9          = _mm_load_ss(ptrC+8);
 483     t10         = _mm_loadu_ps(ptrD);
 484     t11         = _mm_loadu_ps(ptrD+4);
 485     t12         = _mm_load_ss(ptrD+8);
 486
 487     t1          = _mm_sub_ps(t1,t20);
 488     t2          = _mm_sub_ps(t2,t23);
 489     t3          = _mm_sub_ss(t3,z3);
 490     _mm_storeu_ps(ptrA,t1);
 491     _mm_storeu_ps(ptrA+4,t2);
 492     _mm_store_ss(ptrA+8,t3);
 493     t4          = _mm_sub_ps(t4,t21);
 494     t5          = _mm_sub_ps(t5,t24);
 495     t6          = _mm_sub_ss(t6,t17);
 496     _mm_storeu_ps(ptrB,t4);
 497     _mm_storeu_ps(ptrB+4,t5);
 498     _mm_store_ss(ptrB+8,t6);
 499     t7          = _mm_sub_ps(t7,t22);
 500     t8          = _mm_sub_ps(t8,t25);
 501     t9          = _mm_sub_ss(t9,t18);
 502     _mm_storeu_ps(ptrC,t7);
 503     _mm_storeu_ps(ptrC+4,t8);
 504     _mm_store_ss(ptrC+8,t9);
 505     t10         = _mm_sub_ps(t10,t14);
 506     t11         = _mm_sub_ps(t11,t16);
 507     t12         = _mm_sub_ss(t12,t19);
 508     _mm_storeu_ps(ptrD,t10);
 509     _mm_storeu_ps(ptrD+4,t11);
 510     _mm_store_ss(ptrD+8,t12);
 511 }
 512 #endif
 513
 514 #if defined (_MSC_VER) && defined(_M_IX86)
 515 /* Macro work-around since 32-bit MSVC cannot handle >3 xmm/ymm parameters */
 516 #define gmx_mm_decrement_4rvec_4ptr_swizzle_ps(ptrA,ptrB,ptrC,ptrD, \
 517 _x1,_y1,_z1,_x2,_y2,_z2,_x3,_y3,_z3,_x4,_y4,_z4) \
 518 {\
 519 __m128 _t1,_t2,_t3,_t4,_t5,_t6,_t7,_t8,_t9,_t10,_t11;\
 520 __m128 _t12,_t13,_t14,_t15,_t16,_t17,_t18,_t19,_t20,_t21,_t22;\
 521 __m128 _t23,_t24;\
 522 _t13         = _mm_unpackhi_ps(_x1,_y1);\
 523 _x1          = _mm_unpacklo_ps(_x1,_y1);\
 524 _t14         = _mm_unpackhi_ps(_z1,_x2);\
 525 _z1          = _mm_unpacklo_ps(_z1,_x2);\
 526 _t15         = _mm_unpackhi_ps(_y2,_z2);\
 527 _y2          = _mm_unpacklo_ps(_y2,_z2);\
 528 _t16         = _mm_unpackhi_ps(_x3,_y3);\
 529 _x3          = _mm_unpacklo_ps(_x3,_y3);\
 530 _t17         = _mm_unpackhi_ps(_z3,_x4);\
 531 _z3          = _mm_unpacklo_ps(_z3,_x4);\
 532 _t18         = _mm_unpackhi_ps(_y4,_z4);\
 533 _y4          = _mm_unpacklo_ps(_y4,_z4);\
 534 _t19         = _mm_movelh_ps(_x1,_z1);\
 535 _z1          = _mm_movehl_ps(_z1,_x1);\
 536 _t20         = _mm_movelh_ps(_t13,_t14);\
 537 _t14         = _mm_movehl_ps(_t14,_t13);\
 538 _t21         = _mm_movelh_ps(_y2,_x3);\
 539 _x3          = _mm_movehl_ps(_x3,_y2);\
 540 _t22         = _mm_movelh_ps(_t15,_t16);\
 541 _t16         = _mm_movehl_ps(_t16,_t15);\
 542 _t23         = _mm_movelh_ps(_z3,_y4);\
 543 _y4          = _mm_movehl_ps(_y4,_z3);\
 544 _t24         = _mm_movelh_ps(_t17,_t18);\
 545 _t18         = _mm_movehl_ps(_t18,_t17);\
 546 _t1          = _mm_loadu_ps(ptrA);\
 547 _t2          = _mm_loadu_ps(ptrA+4);\
 548 _t3          = _mm_loadu_ps(ptrA+8);\
 549 _t1          = _mm_sub_ps(_t1,_t19);\
 550 _t2          = _mm_sub_ps(_t2,_t21);\
 551 _t3          = _mm_sub_ps(_t3,_t23);\
 552 _mm_storeu_ps(ptrA,_t1);\
 553 _mm_storeu_ps(ptrA+4,_t2);\
 554 _mm_storeu_ps(ptrA+8,_t3);\
 555 _t4          = _mm_loadu_ps(ptrB);\
 556 _t5          = _mm_loadu_ps(ptrB+4);\
 557 _t6          = _mm_loadu_ps(ptrB+8);\
 558 _t4          = _mm_sub_ps(_t4,_z1);\
 559 _t5          = _mm_sub_ps(_t5,_x3);\
 560 _t6          = _mm_sub_ps(_t6,_y4);\
 561 _mm_storeu_ps(ptrB,_t4);\
 562 _mm_storeu_ps(ptrB+4,_t5);\
 563 _mm_storeu_ps(ptrB+8,_t6);\
 564 _t7          = _mm_loadu_ps(ptrC);\
 565 _t8          = _mm_loadu_ps(ptrC+4);\
 566 _t9          = _mm_loadu_ps(ptrC+8);\
 567 _t7          = _mm_sub_ps(_t7,_t20);\
 568 _t8          = _mm_sub_ps(_t8,_t22);\
 569 _t9          = _mm_sub_ps(_t9,_t24);\
 570 _mm_storeu_ps(ptrC,_t7);\
 571 _mm_storeu_ps(ptrC+4,_t8);\
 572 _mm_storeu_ps(ptrC+8,_t9);\
 573 _t10         = _mm_loadu_ps(ptrD);\
 574 _t11         = _mm_loadu_ps(ptrD+4);\
 575 _t12         = _mm_loadu_ps(ptrD+8);\
 576 _t10         = _mm_sub_ps(_t10,_t14);\
 577 _t11         = _mm_sub_ps(_t11,_t16);\
 578 _t12         = _mm_sub_ps(_t12,_t18);\
 579 _mm_storeu_ps(ptrD,_t10);\
 580 _mm_storeu_ps(ptrD+4,_t11);\
 581 _mm_storeu_ps(ptrD+8,_t12);\
 582 }
 583 #else
 584 /* Real function for sane compilers */
 585 static gmx_inline void
 586 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(float * gmx_restrict ptrA, float * gmx_restrict ptrB,
 587                                        float * gmx_restrict ptrC, float * gmx_restrict ptrD,
 588                                        __m128 x1, __m128 y1, __m128 z1,
 589                                        __m128 x2, __m128 y2, __m128 z2,
 590                                        __m128 x3, __m128 y3, __m128 z3,
 591                                        __m128 x4, __m128 y4, __m128 z4)
 592 {
 593     __m128 t1,t2,t3,t4,t5,t6,t7,t8,t9,t10,t11;
 594     __m128 t12,t13,t14,t15,t16,t17,t18,t19,t20,t21,t22;
 595     __m128 t23,t24;
 596     t13         = _mm_unpackhi_ps(x1,y1);
 597     x1          = _mm_unpacklo_ps(x1,y1);
 598     t14         = _mm_unpackhi_ps(z1,x2);
 599     z1          = _mm_unpacklo_ps(z1,x2);
 600     t15         = _mm_unpackhi_ps(y2,z2);
 601     y2          = _mm_unpacklo_ps(y2,z2);
 602     t16         = _mm_unpackhi_ps(x3,y3);
 603     x3          = _mm_unpacklo_ps(x3,y3);
 604     t17         = _mm_unpackhi_ps(z3,x4);
 605     z3          = _mm_unpacklo_ps(z3,x4);
 606     t18         = _mm_unpackhi_ps(y4,z4);
 607     y4          = _mm_unpacklo_ps(y4,z4);
 608     t19         = _mm_movelh_ps(x1,z1);
 609     z1          = _mm_movehl_ps(z1,x1);
 610     t20         = _mm_movelh_ps(t13,t14);
 611     t14         = _mm_movehl_ps(t14,t13);
 612     t21         = _mm_movelh_ps(y2,x3);
 613     x3          = _mm_movehl_ps(x3,y2);
 614     t22         = _mm_movelh_ps(t15,t16);
 615     t16         = _mm_movehl_ps(t16,t15);
 616     t23         = _mm_movelh_ps(z3,y4);
 617     y4          = _mm_movehl_ps(y4,z3);
 618     t24         = _mm_movelh_ps(t17,t18);
 619     t18         = _mm_movehl_ps(t18,t17);
 620     t1          = _mm_loadu_ps(ptrA);
 621     t2          = _mm_loadu_ps(ptrA+4);
 622     t3          = _mm_loadu_ps(ptrA+8);
 623     t1          = _mm_sub_ps(t1,t19);
 624     t2          = _mm_sub_ps(t2,t21);
 625     t3          = _mm_sub_ps(t3,t23);
 626     _mm_storeu_ps(ptrA,t1);
 627     _mm_storeu_ps(ptrA+4,t2);
 628     _mm_storeu_ps(ptrA+8,t3);
 629     t4          = _mm_loadu_ps(ptrB);
 630     t5          = _mm_loadu_ps(ptrB+4);
 631     t6          = _mm_loadu_ps(ptrB+8);
 632     t4          = _mm_sub_ps(t4,z1);
 633     t5          = _mm_sub_ps(t5,x3);
 634     t6          = _mm_sub_ps(t6,y4);
 635     _mm_storeu_ps(ptrB,t4);
 636     _mm_storeu_ps(ptrB+4,t5);
 637     _mm_storeu_ps(ptrB+8,t6);
 638     t7          = _mm_loadu_ps(ptrC);
 639     t8          = _mm_loadu_ps(ptrC+4);
 640     t9          = _mm_loadu_ps(ptrC+8);
 641     t7          = _mm_sub_ps(t7,t20);
 642     t8          = _mm_sub_ps(t8,t22);
 643     t9          = _mm_sub_ps(t9,t24);
 644     _mm_storeu_ps(ptrC,t7);
 645     _mm_storeu_ps(ptrC+4,t8);
 646     _mm_storeu_ps(ptrC+8,t9);
 647     t10         = _mm_loadu_ps(ptrD);
 648     t11         = _mm_loadu_ps(ptrD+4);
 649     t12         = _mm_loadu_ps(ptrD+8);
 650     t10         = _mm_sub_ps(t10,t14);
 651     t11         = _mm_sub_ps(t11,t16);
 652     t12         = _mm_sub_ps(t12,t18);
 653     _mm_storeu_ps(ptrD,t10);
 654     _mm_storeu_ps(ptrD+4,t11);
 655     _mm_storeu_ps(ptrD+8,t12);
 656 }
 657 #endif
 658
 659
 660 static gmx_inline void
 661 gmx_mm_update_iforce_1atom_swizzle_ps(__m128 fix1, __m128 fiy1, __m128 fiz1,
 662                                       float * gmx_restrict fptr,
 663                                       float * gmx_restrict fshiftptr)
 664 {
 665     __m128 t2,t3;
 666
 667     fix1 = _mm_hadd_ps(fix1,fix1);
 668     fiy1 = _mm_hadd_ps(fiy1,fiz1);
 669
 670     fix1 = _mm_hadd_ps(fix1,fiy1); /* fiz1 fiy1 fix1 fix1 */
 671
 672     t2 = _mm_load_ss(fptr);
 673     t2 = _mm_loadh_pi(t2,(__m64 *)(fptr+1));
 674     t3 = _mm_load_ss(fshiftptr);
 675     t3 = _mm_loadh_pi(t3,(__m64 *)(fshiftptr+1));
 676
 677     t2 = _mm_add_ps(t2,fix1);
 678     t3 = _mm_add_ps(t3,fix1);
 679
 680     _mm_store_ss(fptr,t2);
 681     _mm_storeh_pi((__m64 *)(fptr+1),t2);
 682     _mm_store_ss(fshiftptr,t3);
 683     _mm_storeh_pi((__m64 *)(fshiftptr+1),t3);
 684 }
 685
 686 #if defined (_MSC_VER) && defined(_M_IX86)
 687 /* Macro work-around since 32-bit MSVC cannot handle >3 xmm/ymm parameters */
 688 #define gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3, \
 689 fptr,fshiftptr) \
 690 {\
 691 __m128 _t1,_t2,_t3,_t4;\
 692 \
 693 fix1 = _mm_hadd_ps(fix1,fiy1);\
 694 fiz1 = _mm_hadd_ps(fiz1,fix2);\
 695 fiy2 = _mm_hadd_ps(fiy2,fiz2);\
 696 fix3 = _mm_hadd_ps(fix3,fiy3);\
 697 fiz3 = _mm_hadd_ps(fiz3,fiz3);\
 698 fix1 = _mm_hadd_ps(fix1,fiz1);\
 699 fiy2 = _mm_hadd_ps(fiy2,fix3);\
 700 fiz3 = _mm_hadd_ps(fiz3,fiz3);\
 701 _mm_storeu_ps(fptr,  _mm_add_ps(fix1,_mm_loadu_ps(fptr)  ));\
 702 _mm_storeu_ps(fptr+4,_mm_add_ps(fiy2,_mm_loadu_ps(fptr+4)));\
 703 _mm_store_ss (fptr+8,_mm_add_ss(fiz3,_mm_load_ss(fptr+8) ));\
 704 _t4 = _mm_load_ss(fshiftptr+2);\
 705 _t4 = _mm_loadh_pi(_t4,(__m64 *)(fshiftptr));\
 706 _t1 = _mm_shuffle_ps(fiz3,fix1,_MM_SHUFFLE(1,0,0,0));\
 707 _t2 = _mm_shuffle_ps(fix1,fiy2,_MM_SHUFFLE(3,2,2,2));\
 708 _t3 = _mm_shuffle_ps(fiy2,fix1,_MM_SHUFFLE(3,3,0,1));\
 709 _t3 = _mm_shuffle_ps(_t3,_t3,_MM_SHUFFLE(1,2,0,0));\
 710 _t1 = _mm_add_ps(_t1,_t2);\
 711 _t3 = _mm_add_ps(_t3,_t4);\
 712 _t1 = _mm_add_ps(_t1,_t3);\
 713 _mm_store_ss(fshiftptr+2,_t1);\
 714 _mm_storeh_pi((__m64 *)(fshiftptr),_t1);\
 715 }
 716 #else
 717 /* Real function for sane compilers */
 718 static gmx_inline void
 719 gmx_mm_update_iforce_3atom_swizzle_ps(__m128 fix1, __m128 fiy1, __m128 fiz1,
 720                                       __m128 fix2, __m128 fiy2, __m128 fiz2,
 721                                       __m128 fix3, __m128 fiy3, __m128 fiz3,
 722                                       float * gmx_restrict fptr,
 723                                       float * gmx_restrict fshiftptr)
 724 {
 725     __m128 t1,t2,t3,t4;
 726
 727     fix1 = _mm_hadd_ps(fix1,fiy1);
 728     fiz1 = _mm_hadd_ps(fiz1,fix2);
 729     fiy2 = _mm_hadd_ps(fiy2,fiz2);
 730     fix3 = _mm_hadd_ps(fix3,fiy3);
 731     fiz3 = _mm_hadd_ps(fiz3,fiz3);
 732
 733     fix1 = _mm_hadd_ps(fix1,fiz1); /* fix2 fiz1 fiy1 fix1 */
 734     fiy2 = _mm_hadd_ps(fiy2,fix3); /* fiy3 fix3 fiz2 fiy2 */
 735     fiz3 = _mm_hadd_ps(fiz3,fiz3); /*  -    -    -   fiz3 */
 736
 737     _mm_storeu_ps(fptr,  _mm_add_ps(fix1,_mm_loadu_ps(fptr)  ));
 738     _mm_storeu_ps(fptr+4,_mm_add_ps(fiy2,_mm_loadu_ps(fptr+4)));
 739     _mm_store_ss (fptr+8,_mm_add_ss(fiz3,_mm_load_ss(fptr+8) ));
 740
 741     t4 = _mm_load_ss(fshiftptr+2);
 742     t4 = _mm_loadh_pi(t4,(__m64 *)(fshiftptr));
 743
 744     t1 = _mm_shuffle_ps(fiz3,fix1,_MM_SHUFFLE(1,0,0,0));   /* fiy1 fix1  -   fiz3 */
 745     t2 = _mm_shuffle_ps(fix1,fiy2,_MM_SHUFFLE(3,2,2,2));   /* fiy3 fix3  -   fiz1 */
 746     t3 = _mm_shuffle_ps(fiy2,fix1,_MM_SHUFFLE(3,3,0,1));   /* fix2 fix2 fiy2 fiz2 */
 747     t3 = _mm_shuffle_ps(t3  ,t3  ,_MM_SHUFFLE(1,2,0,0));   /* fiy2 fix2  -   fiz2 */
 748
 749     t1 = _mm_add_ps(t1,t2);
 750     t3 = _mm_add_ps(t3,t4);
 751     t1 = _mm_add_ps(t1,t3); /* y x - z */
 752
 753     _mm_store_ss(fshiftptr+2,t1);
 754     _mm_storeh_pi((__m64 *)(fshiftptr),t1);
 755 }
 756 #endif
 757
 758 #if defined (_MSC_VER) && defined(_M_IX86)
 759 /* Macro work-around since 32-bit MSVC cannot handle >3 xmm/ymm parameters */
 760 #define gmx_mm_update_iforce_4atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,fix4,fiy4,fiz4, \
 761 fptr,fshiftptr) \
 762 {\
 763 __m128 _t1,_t2,_t3,_t4,_t5;\
 764 \
 765 fix1 = _mm_hadd_ps(fix1,fiy1);\
 766 fiz1 = _mm_hadd_ps(fiz1,fix2);\
 767 fiy2 = _mm_hadd_ps(fiy2,fiz2);\
 768 fix3 = _mm_hadd_ps(fix3,fiy3);\
 769 fiz3 = _mm_hadd_ps(fiz3,fix4);\
 770 fiy4 = _mm_hadd_ps(fiy4,fiz4);\
 771 fix1 = _mm_hadd_ps(fix1,fiz1);\
 772 fiy2 = _mm_hadd_ps(fiy2,fix3);\
 773 fiz3 = _mm_hadd_ps(fiz3,fiy4);\
 774 _mm_storeu_ps(fptr,  _mm_add_ps(fix1,_mm_loadu_ps(fptr)  ));\
 775 _mm_storeu_ps(fptr+4,_mm_add_ps(fiy2,_mm_loadu_ps(fptr+4)));\
 776 _mm_storeu_ps(fptr+8,_mm_add_ps(fiz3,_mm_loadu_ps(fptr+8)));\
 777 _t5 = _mm_load_ss(fshiftptr+2);\
 778 _t5 = _mm_loadh_pi(_t5,(__m64 *)(fshiftptr));\
 779 _t1 = _mm_shuffle_ps(fix1,fix1,_MM_SHUFFLE(1,0,2,2));\
 780 _t2 = _mm_shuffle_ps(fiy2,fiy2,_MM_SHUFFLE(3,2,1,1));\
 781 _t3 = _mm_shuffle_ps(fiz3,fiz3,_MM_SHUFFLE(2,1,0,0));\
 782 _t4 = _mm_shuffle_ps(fix1,fiy2,_MM_SHUFFLE(0,0,3,3));\
 783 _t4 = _mm_shuffle_ps(fiz3,_t4  ,_MM_SHUFFLE(2,0,3,3));\
 784 _t1 = _mm_add_ps(_t1,_t2);\
 785 _t3 = _mm_add_ps(_t3,_t4);\
 786 _t1 = _mm_add_ps(_t1,_t3);\
 787 _t5 = _mm_add_ps(_t5,_t1);\
 788 _mm_store_ss(fshiftptr+2,_t5);\
 789 _mm_storeh_pi((__m64 *)(fshiftptr),_t5);\
 790 }
 791 #else
 792 /* Real function for sane compilers */
 793 static gmx_inline void
 794 gmx_mm_update_iforce_4atom_swizzle_ps(__m128 fix1, __m128 fiy1, __m128 fiz1,
 795                                       __m128 fix2, __m128 fiy2, __m128 fiz2,
 796                                       __m128 fix3, __m128 fiy3, __m128 fiz3,
 797                                       __m128 fix4, __m128 fiy4, __m128 fiz4,
 798                                       float * gmx_restrict fptr,
 799                                       float * gmx_restrict fshiftptr)
 800 {
 801     __m128 t1,t2,t3,t4,t5;
 802
 803     fix1 = _mm_hadd_ps(fix1,fiy1);
 804     fiz1 = _mm_hadd_ps(fiz1,fix2);
 805     fiy2 = _mm_hadd_ps(fiy2,fiz2);
 806     fix3 = _mm_hadd_ps(fix3,fiy3);
 807     fiz3 = _mm_hadd_ps(fiz3,fix4);
 808     fiy4 = _mm_hadd_ps(fiy4,fiz4);
 809
 810     fix1 = _mm_hadd_ps(fix1,fiz1); /* fix2 fiz1 fiy1 fix1 */
 811     fiy2 = _mm_hadd_ps(fiy2,fix3); /* fiy3 fix3 fiz2 fiy2 */
 812     fiz3 = _mm_hadd_ps(fiz3,fiy4); /* fiz4 fiy4 fix4 fiz3 */
 813
 814     _mm_storeu_ps(fptr,  _mm_add_ps(fix1,_mm_loadu_ps(fptr)  ));
 815     _mm_storeu_ps(fptr+4,_mm_add_ps(fiy2,_mm_loadu_ps(fptr+4)));
 816     _mm_storeu_ps(fptr+8,_mm_add_ps(fiz3,_mm_loadu_ps(fptr+8)));
 817
 818     t5 = _mm_load_ss(fshiftptr+2);
 819     t5 = _mm_loadh_pi(t5,(__m64 *)(fshiftptr));
 820
 821     t1 = _mm_shuffle_ps(fix1,fix1,_MM_SHUFFLE(1,0,2,2));
 822     t2 = _mm_shuffle_ps(fiy2,fiy2,_MM_SHUFFLE(3,2,1,1));
 823     t3 = _mm_shuffle_ps(fiz3,fiz3,_MM_SHUFFLE(2,1,0,0));
 824     t4 = _mm_shuffle_ps(fix1,fiy2,_MM_SHUFFLE(0,0,3,3));
 825     t4 = _mm_shuffle_ps(fiz3,t4  ,_MM_SHUFFLE(2,0,3,3));
 826
 827     t1 = _mm_add_ps(t1,t2);
 828     t3 = _mm_add_ps(t3,t4);
 829     t1 = _mm_add_ps(t1,t3);
 830     t5 = _mm_add_ps(t5,t1);
 831
 832     _mm_store_ss(fshiftptr+2,t5);
 833     _mm_storeh_pi((__m64 *)(fshiftptr),t5);
 834 }
 835 #endif
 836
 837
 838 static gmx_inline void
 839 gmx_mm_update_1pot_ps(__m128 pot1, float * gmx_restrict ptrA)
 840 {
 841     pot1 = _mm_add_ps(pot1,_mm_movehl_ps(_mm_setzero_ps(),pot1));
 842     pot1 = _mm_add_ps(pot1,_mm_shuffle_ps(pot1,pot1,_MM_SHUFFLE(0,0,0,1)));
 843     _mm_store_ss(ptrA,_mm_add_ss(pot1,_mm_load_ss(ptrA)));
 844 }
 845
 846 static gmx_inline void
 847 gmx_mm_update_2pot_ps(__m128 pot1, float * gmx_restrict ptrA,
 848                       __m128 pot2, float * gmx_restrict ptrB)
 849 {
 850     __m128 t1,t2;
 851     t1   = _mm_movehl_ps(pot2,pot1);
 852     t2   = _mm_movelh_ps(pot1,pot2);
 853     t1   = _mm_add_ps(t1,t2);
 854     t2   = _mm_shuffle_ps(t1,t1,_MM_SHUFFLE(3,3,1,1));
 855     pot1 = _mm_add_ps(t1,t2);
 856     pot2 = _mm_movehl_ps(t2,pot1);
 857     _mm_store_ss(ptrA,_mm_add_ss(pot1,_mm_load_ss(ptrA)));
 858     _mm_store_ss(ptrB,_mm_add_ss(pot2,_mm_load_ss(ptrB)));
 859 }
 860
 861
 862 #endif /* _kernelutil_x86_sse4_1_single_h_ */