2 * Note: this file was generated by the Gromacs sse2_single kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_sse2_single.h"
34 #include "kernelutil_x86_sse2_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW3P1_VF_sse2_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water3-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRF_VdwCSTab_GeomW3P1_VF_sse2_single
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB,jnrC,jnrD;
61 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
62 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
63 real shX,shY,shZ,rcutoff_scalar;
64 real *shiftvec,*fshift,*x,*f;
65 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
67 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
69 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
71 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
72 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
73 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
74 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
75 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
76 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
77 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
80 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
83 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
84 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
86 __m128i ifour = _mm_set1_epi32(4);
87 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
89 __m128 dummy_mask,cutoff_mask;
90 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
91 __m128 one = _mm_set1_ps(1.0);
92 __m128 two = _mm_set1_ps(2.0);
98 jindex = nlist->jindex;
100 shiftidx = nlist->shift;
102 shiftvec = fr->shift_vec[0];
103 fshift = fr->fshift[0];
104 facel = _mm_set1_ps(fr->epsfac);
105 charge = mdatoms->chargeA;
106 krf = _mm_set1_ps(fr->ic->k_rf);
107 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
108 crf = _mm_set1_ps(fr->ic->c_rf);
109 nvdwtype = fr->ntype;
111 vdwtype = mdatoms->typeA;
113 vftab = kernel_data->table_vdw->data;
114 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
116 /* Setup water-specific parameters */
117 inr = nlist->iinr[0];
118 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
119 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
120 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
121 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
123 /* Avoid stupid compiler warnings */
124 jnrA = jnrB = jnrC = jnrD = 0;
133 /* Start outer loop over neighborlists */
134 for(iidx=0; iidx<nri; iidx++)
136 /* Load shift vector for this list */
137 i_shift_offset = DIM*shiftidx[iidx];
138 shX = shiftvec[i_shift_offset+XX];
139 shY = shiftvec[i_shift_offset+YY];
140 shZ = shiftvec[i_shift_offset+ZZ];
142 /* Load limits for loop over neighbors */
143 j_index_start = jindex[iidx];
144 j_index_end = jindex[iidx+1];
146 /* Get outer coordinate index */
148 i_coord_offset = DIM*inr;
150 /* Load i particle coords and add shift vector */
151 ix0 = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
152 iy0 = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
153 iz0 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
154 ix1 = _mm_set1_ps(shX + x[i_coord_offset+DIM*1+XX]);
155 iy1 = _mm_set1_ps(shY + x[i_coord_offset+DIM*1+YY]);
156 iz1 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*1+ZZ]);
157 ix2 = _mm_set1_ps(shX + x[i_coord_offset+DIM*2+XX]);
158 iy2 = _mm_set1_ps(shY + x[i_coord_offset+DIM*2+YY]);
159 iz2 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*2+ZZ]);
161 fix0 = _mm_setzero_ps();
162 fiy0 = _mm_setzero_ps();
163 fiz0 = _mm_setzero_ps();
164 fix1 = _mm_setzero_ps();
165 fiy1 = _mm_setzero_ps();
166 fiz1 = _mm_setzero_ps();
167 fix2 = _mm_setzero_ps();
168 fiy2 = _mm_setzero_ps();
169 fiz2 = _mm_setzero_ps();
171 /* Reset potential sums */
172 velecsum = _mm_setzero_ps();
173 vvdwsum = _mm_setzero_ps();
175 /* Start inner kernel loop */
176 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
179 /* Get j neighbor index, and coordinate index */
185 j_coord_offsetA = DIM*jnrA;
186 j_coord_offsetB = DIM*jnrB;
187 j_coord_offsetC = DIM*jnrC;
188 j_coord_offsetD = DIM*jnrD;
190 /* load j atom coordinates */
191 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
192 x+j_coord_offsetC,x+j_coord_offsetD,
195 /* Calculate displacement vector */
196 dx00 = _mm_sub_ps(ix0,jx0);
197 dy00 = _mm_sub_ps(iy0,jy0);
198 dz00 = _mm_sub_ps(iz0,jz0);
199 dx10 = _mm_sub_ps(ix1,jx0);
200 dy10 = _mm_sub_ps(iy1,jy0);
201 dz10 = _mm_sub_ps(iz1,jz0);
202 dx20 = _mm_sub_ps(ix2,jx0);
203 dy20 = _mm_sub_ps(iy2,jy0);
204 dz20 = _mm_sub_ps(iz2,jz0);
206 /* Calculate squared distance and things based on it */
207 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
208 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
209 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
211 rinv00 = gmx_mm_invsqrt_ps(rsq00);
212 rinv10 = gmx_mm_invsqrt_ps(rsq10);
213 rinv20 = gmx_mm_invsqrt_ps(rsq20);
215 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
216 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
217 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
219 /* Load parameters for j particles */
220 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
221 charge+jnrC+0,charge+jnrD+0);
222 vdwjidx0A = 2*vdwtype[jnrA+0];
223 vdwjidx0B = 2*vdwtype[jnrB+0];
224 vdwjidx0C = 2*vdwtype[jnrC+0];
225 vdwjidx0D = 2*vdwtype[jnrD+0];
227 /**************************
228 * CALCULATE INTERACTIONS *
229 **************************/
231 r00 = _mm_mul_ps(rsq00,rinv00);
233 /* Compute parameters for interactions between i and j atoms */
234 qq00 = _mm_mul_ps(iq0,jq0);
235 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
236 vdwparam+vdwioffset0+vdwjidx0B,
237 vdwparam+vdwioffset0+vdwjidx0C,
238 vdwparam+vdwioffset0+vdwjidx0D,
241 /* Calculate table index by multiplying r with table scale and truncate to integer */
242 rt = _mm_mul_ps(r00,vftabscale);
243 vfitab = _mm_cvttps_epi32(rt);
244 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
245 vfitab = _mm_slli_epi32(vfitab,3);
247 /* REACTION-FIELD ELECTROSTATICS */
248 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
249 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
251 /* CUBIC SPLINE TABLE DISPERSION */
252 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
253 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
254 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
255 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
256 _MM_TRANSPOSE4_PS(Y,F,G,H);
257 Heps = _mm_mul_ps(vfeps,H);
258 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
259 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
260 vvdw6 = _mm_mul_ps(c6_00,VV);
261 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
262 fvdw6 = _mm_mul_ps(c6_00,FF);
264 /* CUBIC SPLINE TABLE REPULSION */
265 vfitab = _mm_add_epi32(vfitab,ifour);
266 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
267 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
268 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
269 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
270 _MM_TRANSPOSE4_PS(Y,F,G,H);
271 Heps = _mm_mul_ps(vfeps,H);
272 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
273 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
274 vvdw12 = _mm_mul_ps(c12_00,VV);
275 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
276 fvdw12 = _mm_mul_ps(c12_00,FF);
277 vvdw = _mm_add_ps(vvdw12,vvdw6);
278 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
280 /* Update potential sum for this i atom from the interaction with this j atom. */
281 velecsum = _mm_add_ps(velecsum,velec);
282 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
284 fscal = _mm_add_ps(felec,fvdw);
286 /* Calculate temporary vectorial force */
287 tx = _mm_mul_ps(fscal,dx00);
288 ty = _mm_mul_ps(fscal,dy00);
289 tz = _mm_mul_ps(fscal,dz00);
291 /* Update vectorial force */
292 fix0 = _mm_add_ps(fix0,tx);
293 fiy0 = _mm_add_ps(fiy0,ty);
294 fiz0 = _mm_add_ps(fiz0,tz);
296 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
297 f+j_coord_offsetC,f+j_coord_offsetD,
300 /**************************
301 * CALCULATE INTERACTIONS *
302 **************************/
304 /* Compute parameters for interactions between i and j atoms */
305 qq10 = _mm_mul_ps(iq1,jq0);
307 /* REACTION-FIELD ELECTROSTATICS */
308 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
309 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
311 /* Update potential sum for this i atom from the interaction with this j atom. */
312 velecsum = _mm_add_ps(velecsum,velec);
316 /* Calculate temporary vectorial force */
317 tx = _mm_mul_ps(fscal,dx10);
318 ty = _mm_mul_ps(fscal,dy10);
319 tz = _mm_mul_ps(fscal,dz10);
321 /* Update vectorial force */
322 fix1 = _mm_add_ps(fix1,tx);
323 fiy1 = _mm_add_ps(fiy1,ty);
324 fiz1 = _mm_add_ps(fiz1,tz);
326 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
327 f+j_coord_offsetC,f+j_coord_offsetD,
330 /**************************
331 * CALCULATE INTERACTIONS *
332 **************************/
334 /* Compute parameters for interactions between i and j atoms */
335 qq20 = _mm_mul_ps(iq2,jq0);
337 /* REACTION-FIELD ELECTROSTATICS */
338 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
339 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
341 /* Update potential sum for this i atom from the interaction with this j atom. */
342 velecsum = _mm_add_ps(velecsum,velec);
346 /* Calculate temporary vectorial force */
347 tx = _mm_mul_ps(fscal,dx20);
348 ty = _mm_mul_ps(fscal,dy20);
349 tz = _mm_mul_ps(fscal,dz20);
351 /* Update vectorial force */
352 fix2 = _mm_add_ps(fix2,tx);
353 fiy2 = _mm_add_ps(fiy2,ty);
354 fiz2 = _mm_add_ps(fiz2,tz);
356 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
357 f+j_coord_offsetC,f+j_coord_offsetD,
360 /* Inner loop uses 131 flops */
366 /* Get j neighbor index, and coordinate index */
372 /* Sign of each element will be negative for non-real atoms.
373 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
374 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
376 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
377 jnrA = (jnrA>=0) ? jnrA : 0;
378 jnrB = (jnrB>=0) ? jnrB : 0;
379 jnrC = (jnrC>=0) ? jnrC : 0;
380 jnrD = (jnrD>=0) ? jnrD : 0;
382 j_coord_offsetA = DIM*jnrA;
383 j_coord_offsetB = DIM*jnrB;
384 j_coord_offsetC = DIM*jnrC;
385 j_coord_offsetD = DIM*jnrD;
387 /* load j atom coordinates */
388 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
389 x+j_coord_offsetC,x+j_coord_offsetD,
392 /* Calculate displacement vector */
393 dx00 = _mm_sub_ps(ix0,jx0);
394 dy00 = _mm_sub_ps(iy0,jy0);
395 dz00 = _mm_sub_ps(iz0,jz0);
396 dx10 = _mm_sub_ps(ix1,jx0);
397 dy10 = _mm_sub_ps(iy1,jy0);
398 dz10 = _mm_sub_ps(iz1,jz0);
399 dx20 = _mm_sub_ps(ix2,jx0);
400 dy20 = _mm_sub_ps(iy2,jy0);
401 dz20 = _mm_sub_ps(iz2,jz0);
403 /* Calculate squared distance and things based on it */
404 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
405 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
406 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
408 rinv00 = gmx_mm_invsqrt_ps(rsq00);
409 rinv10 = gmx_mm_invsqrt_ps(rsq10);
410 rinv20 = gmx_mm_invsqrt_ps(rsq20);
412 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
413 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
414 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
416 /* Load parameters for j particles */
417 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
418 charge+jnrC+0,charge+jnrD+0);
419 vdwjidx0A = 2*vdwtype[jnrA+0];
420 vdwjidx0B = 2*vdwtype[jnrB+0];
421 vdwjidx0C = 2*vdwtype[jnrC+0];
422 vdwjidx0D = 2*vdwtype[jnrD+0];
424 /**************************
425 * CALCULATE INTERACTIONS *
426 **************************/
428 r00 = _mm_mul_ps(rsq00,rinv00);
429 r00 = _mm_andnot_ps(dummy_mask,r00);
431 /* Compute parameters for interactions between i and j atoms */
432 qq00 = _mm_mul_ps(iq0,jq0);
433 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
434 vdwparam+vdwioffset0+vdwjidx0B,
435 vdwparam+vdwioffset0+vdwjidx0C,
436 vdwparam+vdwioffset0+vdwjidx0D,
439 /* Calculate table index by multiplying r with table scale and truncate to integer */
440 rt = _mm_mul_ps(r00,vftabscale);
441 vfitab = _mm_cvttps_epi32(rt);
442 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
443 vfitab = _mm_slli_epi32(vfitab,3);
445 /* REACTION-FIELD ELECTROSTATICS */
446 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
447 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
449 /* CUBIC SPLINE TABLE DISPERSION */
450 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
451 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
452 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
453 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
454 _MM_TRANSPOSE4_PS(Y,F,G,H);
455 Heps = _mm_mul_ps(vfeps,H);
456 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
457 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
458 vvdw6 = _mm_mul_ps(c6_00,VV);
459 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
460 fvdw6 = _mm_mul_ps(c6_00,FF);
462 /* CUBIC SPLINE TABLE REPULSION */
463 vfitab = _mm_add_epi32(vfitab,ifour);
464 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
465 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
466 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
467 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
468 _MM_TRANSPOSE4_PS(Y,F,G,H);
469 Heps = _mm_mul_ps(vfeps,H);
470 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
471 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
472 vvdw12 = _mm_mul_ps(c12_00,VV);
473 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
474 fvdw12 = _mm_mul_ps(c12_00,FF);
475 vvdw = _mm_add_ps(vvdw12,vvdw6);
476 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
478 /* Update potential sum for this i atom from the interaction with this j atom. */
479 velec = _mm_andnot_ps(dummy_mask,velec);
480 velecsum = _mm_add_ps(velecsum,velec);
481 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
482 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
484 fscal = _mm_add_ps(felec,fvdw);
486 fscal = _mm_andnot_ps(dummy_mask,fscal);
488 /* Calculate temporary vectorial force */
489 tx = _mm_mul_ps(fscal,dx00);
490 ty = _mm_mul_ps(fscal,dy00);
491 tz = _mm_mul_ps(fscal,dz00);
493 /* Update vectorial force */
494 fix0 = _mm_add_ps(fix0,tx);
495 fiy0 = _mm_add_ps(fiy0,ty);
496 fiz0 = _mm_add_ps(fiz0,tz);
498 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
499 f+j_coord_offsetC,f+j_coord_offsetD,
502 /**************************
503 * CALCULATE INTERACTIONS *
504 **************************/
506 /* Compute parameters for interactions between i and j atoms */
507 qq10 = _mm_mul_ps(iq1,jq0);
509 /* REACTION-FIELD ELECTROSTATICS */
510 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
511 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
513 /* Update potential sum for this i atom from the interaction with this j atom. */
514 velec = _mm_andnot_ps(dummy_mask,velec);
515 velecsum = _mm_add_ps(velecsum,velec);
519 fscal = _mm_andnot_ps(dummy_mask,fscal);
521 /* Calculate temporary vectorial force */
522 tx = _mm_mul_ps(fscal,dx10);
523 ty = _mm_mul_ps(fscal,dy10);
524 tz = _mm_mul_ps(fscal,dz10);
526 /* Update vectorial force */
527 fix1 = _mm_add_ps(fix1,tx);
528 fiy1 = _mm_add_ps(fiy1,ty);
529 fiz1 = _mm_add_ps(fiz1,tz);
531 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
532 f+j_coord_offsetC,f+j_coord_offsetD,
535 /**************************
536 * CALCULATE INTERACTIONS *
537 **************************/
539 /* Compute parameters for interactions between i and j atoms */
540 qq20 = _mm_mul_ps(iq2,jq0);
542 /* REACTION-FIELD ELECTROSTATICS */
543 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
544 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
546 /* Update potential sum for this i atom from the interaction with this j atom. */
547 velec = _mm_andnot_ps(dummy_mask,velec);
548 velecsum = _mm_add_ps(velecsum,velec);
552 fscal = _mm_andnot_ps(dummy_mask,fscal);
554 /* Calculate temporary vectorial force */
555 tx = _mm_mul_ps(fscal,dx20);
556 ty = _mm_mul_ps(fscal,dy20);
557 tz = _mm_mul_ps(fscal,dz20);
559 /* Update vectorial force */
560 fix2 = _mm_add_ps(fix2,tx);
561 fiy2 = _mm_add_ps(fiy2,ty);
562 fiz2 = _mm_add_ps(fiz2,tz);
564 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
565 f+j_coord_offsetC,f+j_coord_offsetD,
568 /* Inner loop uses 132 flops */
571 /* End of innermost loop */
573 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
574 f+i_coord_offset,fshift+i_shift_offset);
577 /* Update potential energies */
578 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
579 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
581 /* Increment number of inner iterations */
582 inneriter += j_index_end - j_index_start;
584 /* Outer loop uses 29 flops */
587 /* Increment number of outer iterations */
590 /* Update outer/inner flops */
592 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*29 + inneriter*132);
595 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_sse2_single
596 * Electrostatics interaction: ReactionField
597 * VdW interaction: CubicSplineTable
598 * Geometry: Water3-Particle
599 * Calculate force/pot: Force
602 nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_sse2_single
603 (t_nblist * gmx_restrict nlist,
604 rvec * gmx_restrict xx,
605 rvec * gmx_restrict ff,
606 t_forcerec * gmx_restrict fr,
607 t_mdatoms * gmx_restrict mdatoms,
608 nb_kernel_data_t * gmx_restrict kernel_data,
609 t_nrnb * gmx_restrict nrnb)
611 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
612 * just 0 for non-waters.
613 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
614 * jnr indices corresponding to data put in the four positions in the SIMD register.
616 int i_shift_offset,i_coord_offset,outeriter,inneriter;
617 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
618 int jnrA,jnrB,jnrC,jnrD;
619 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
620 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
621 real shX,shY,shZ,rcutoff_scalar;
622 real *shiftvec,*fshift,*x,*f;
623 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
625 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
627 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
629 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
630 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
631 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
632 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
633 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
634 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
635 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
638 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
641 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
642 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
644 __m128i ifour = _mm_set1_epi32(4);
645 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
647 __m128 dummy_mask,cutoff_mask;
648 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
649 __m128 one = _mm_set1_ps(1.0);
650 __m128 two = _mm_set1_ps(2.0);
656 jindex = nlist->jindex;
658 shiftidx = nlist->shift;
660 shiftvec = fr->shift_vec[0];
661 fshift = fr->fshift[0];
662 facel = _mm_set1_ps(fr->epsfac);
663 charge = mdatoms->chargeA;
664 krf = _mm_set1_ps(fr->ic->k_rf);
665 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
666 crf = _mm_set1_ps(fr->ic->c_rf);
667 nvdwtype = fr->ntype;
669 vdwtype = mdatoms->typeA;
671 vftab = kernel_data->table_vdw->data;
672 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
674 /* Setup water-specific parameters */
675 inr = nlist->iinr[0];
676 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
677 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
678 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
679 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
681 /* Avoid stupid compiler warnings */
682 jnrA = jnrB = jnrC = jnrD = 0;
691 /* Start outer loop over neighborlists */
692 for(iidx=0; iidx<nri; iidx++)
694 /* Load shift vector for this list */
695 i_shift_offset = DIM*shiftidx[iidx];
696 shX = shiftvec[i_shift_offset+XX];
697 shY = shiftvec[i_shift_offset+YY];
698 shZ = shiftvec[i_shift_offset+ZZ];
700 /* Load limits for loop over neighbors */
701 j_index_start = jindex[iidx];
702 j_index_end = jindex[iidx+1];
704 /* Get outer coordinate index */
706 i_coord_offset = DIM*inr;
708 /* Load i particle coords and add shift vector */
709 ix0 = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
710 iy0 = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
711 iz0 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
712 ix1 = _mm_set1_ps(shX + x[i_coord_offset+DIM*1+XX]);
713 iy1 = _mm_set1_ps(shY + x[i_coord_offset+DIM*1+YY]);
714 iz1 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*1+ZZ]);
715 ix2 = _mm_set1_ps(shX + x[i_coord_offset+DIM*2+XX]);
716 iy2 = _mm_set1_ps(shY + x[i_coord_offset+DIM*2+YY]);
717 iz2 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*2+ZZ]);
719 fix0 = _mm_setzero_ps();
720 fiy0 = _mm_setzero_ps();
721 fiz0 = _mm_setzero_ps();
722 fix1 = _mm_setzero_ps();
723 fiy1 = _mm_setzero_ps();
724 fiz1 = _mm_setzero_ps();
725 fix2 = _mm_setzero_ps();
726 fiy2 = _mm_setzero_ps();
727 fiz2 = _mm_setzero_ps();
729 /* Start inner kernel loop */
730 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
733 /* Get j neighbor index, and coordinate index */
739 j_coord_offsetA = DIM*jnrA;
740 j_coord_offsetB = DIM*jnrB;
741 j_coord_offsetC = DIM*jnrC;
742 j_coord_offsetD = DIM*jnrD;
744 /* load j atom coordinates */
745 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
746 x+j_coord_offsetC,x+j_coord_offsetD,
749 /* Calculate displacement vector */
750 dx00 = _mm_sub_ps(ix0,jx0);
751 dy00 = _mm_sub_ps(iy0,jy0);
752 dz00 = _mm_sub_ps(iz0,jz0);
753 dx10 = _mm_sub_ps(ix1,jx0);
754 dy10 = _mm_sub_ps(iy1,jy0);
755 dz10 = _mm_sub_ps(iz1,jz0);
756 dx20 = _mm_sub_ps(ix2,jx0);
757 dy20 = _mm_sub_ps(iy2,jy0);
758 dz20 = _mm_sub_ps(iz2,jz0);
760 /* Calculate squared distance and things based on it */
761 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
762 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
763 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
765 rinv00 = gmx_mm_invsqrt_ps(rsq00);
766 rinv10 = gmx_mm_invsqrt_ps(rsq10);
767 rinv20 = gmx_mm_invsqrt_ps(rsq20);
769 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
770 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
771 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
773 /* Load parameters for j particles */
774 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
775 charge+jnrC+0,charge+jnrD+0);
776 vdwjidx0A = 2*vdwtype[jnrA+0];
777 vdwjidx0B = 2*vdwtype[jnrB+0];
778 vdwjidx0C = 2*vdwtype[jnrC+0];
779 vdwjidx0D = 2*vdwtype[jnrD+0];
781 /**************************
782 * CALCULATE INTERACTIONS *
783 **************************/
785 r00 = _mm_mul_ps(rsq00,rinv00);
787 /* Compute parameters for interactions between i and j atoms */
788 qq00 = _mm_mul_ps(iq0,jq0);
789 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
790 vdwparam+vdwioffset0+vdwjidx0B,
791 vdwparam+vdwioffset0+vdwjidx0C,
792 vdwparam+vdwioffset0+vdwjidx0D,
795 /* Calculate table index by multiplying r with table scale and truncate to integer */
796 rt = _mm_mul_ps(r00,vftabscale);
797 vfitab = _mm_cvttps_epi32(rt);
798 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
799 vfitab = _mm_slli_epi32(vfitab,3);
801 /* REACTION-FIELD ELECTROSTATICS */
802 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
804 /* CUBIC SPLINE TABLE DISPERSION */
805 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
806 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
807 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
808 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
809 _MM_TRANSPOSE4_PS(Y,F,G,H);
810 Heps = _mm_mul_ps(vfeps,H);
811 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
812 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
813 fvdw6 = _mm_mul_ps(c6_00,FF);
815 /* CUBIC SPLINE TABLE REPULSION */
816 vfitab = _mm_add_epi32(vfitab,ifour);
817 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
818 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
819 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
820 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
821 _MM_TRANSPOSE4_PS(Y,F,G,H);
822 Heps = _mm_mul_ps(vfeps,H);
823 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
824 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
825 fvdw12 = _mm_mul_ps(c12_00,FF);
826 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
828 fscal = _mm_add_ps(felec,fvdw);
830 /* Calculate temporary vectorial force */
831 tx = _mm_mul_ps(fscal,dx00);
832 ty = _mm_mul_ps(fscal,dy00);
833 tz = _mm_mul_ps(fscal,dz00);
835 /* Update vectorial force */
836 fix0 = _mm_add_ps(fix0,tx);
837 fiy0 = _mm_add_ps(fiy0,ty);
838 fiz0 = _mm_add_ps(fiz0,tz);
840 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
841 f+j_coord_offsetC,f+j_coord_offsetD,
844 /**************************
845 * CALCULATE INTERACTIONS *
846 **************************/
848 /* Compute parameters for interactions between i and j atoms */
849 qq10 = _mm_mul_ps(iq1,jq0);
851 /* REACTION-FIELD ELECTROSTATICS */
852 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
856 /* Calculate temporary vectorial force */
857 tx = _mm_mul_ps(fscal,dx10);
858 ty = _mm_mul_ps(fscal,dy10);
859 tz = _mm_mul_ps(fscal,dz10);
861 /* Update vectorial force */
862 fix1 = _mm_add_ps(fix1,tx);
863 fiy1 = _mm_add_ps(fiy1,ty);
864 fiz1 = _mm_add_ps(fiz1,tz);
866 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
867 f+j_coord_offsetC,f+j_coord_offsetD,
870 /**************************
871 * CALCULATE INTERACTIONS *
872 **************************/
874 /* Compute parameters for interactions between i and j atoms */
875 qq20 = _mm_mul_ps(iq2,jq0);
877 /* REACTION-FIELD ELECTROSTATICS */
878 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
882 /* Calculate temporary vectorial force */
883 tx = _mm_mul_ps(fscal,dx20);
884 ty = _mm_mul_ps(fscal,dy20);
885 tz = _mm_mul_ps(fscal,dz20);
887 /* Update vectorial force */
888 fix2 = _mm_add_ps(fix2,tx);
889 fiy2 = _mm_add_ps(fiy2,ty);
890 fiz2 = _mm_add_ps(fiz2,tz);
892 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
893 f+j_coord_offsetC,f+j_coord_offsetD,
896 /* Inner loop uses 108 flops */
902 /* Get j neighbor index, and coordinate index */
908 /* Sign of each element will be negative for non-real atoms.
909 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
910 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
912 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
913 jnrA = (jnrA>=0) ? jnrA : 0;
914 jnrB = (jnrB>=0) ? jnrB : 0;
915 jnrC = (jnrC>=0) ? jnrC : 0;
916 jnrD = (jnrD>=0) ? jnrD : 0;
918 j_coord_offsetA = DIM*jnrA;
919 j_coord_offsetB = DIM*jnrB;
920 j_coord_offsetC = DIM*jnrC;
921 j_coord_offsetD = DIM*jnrD;
923 /* load j atom coordinates */
924 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
925 x+j_coord_offsetC,x+j_coord_offsetD,
928 /* Calculate displacement vector */
929 dx00 = _mm_sub_ps(ix0,jx0);
930 dy00 = _mm_sub_ps(iy0,jy0);
931 dz00 = _mm_sub_ps(iz0,jz0);
932 dx10 = _mm_sub_ps(ix1,jx0);
933 dy10 = _mm_sub_ps(iy1,jy0);
934 dz10 = _mm_sub_ps(iz1,jz0);
935 dx20 = _mm_sub_ps(ix2,jx0);
936 dy20 = _mm_sub_ps(iy2,jy0);
937 dz20 = _mm_sub_ps(iz2,jz0);
939 /* Calculate squared distance and things based on it */
940 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
941 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
942 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
944 rinv00 = gmx_mm_invsqrt_ps(rsq00);
945 rinv10 = gmx_mm_invsqrt_ps(rsq10);
946 rinv20 = gmx_mm_invsqrt_ps(rsq20);
948 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
949 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
950 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
952 /* Load parameters for j particles */
953 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
954 charge+jnrC+0,charge+jnrD+0);
955 vdwjidx0A = 2*vdwtype[jnrA+0];
956 vdwjidx0B = 2*vdwtype[jnrB+0];
957 vdwjidx0C = 2*vdwtype[jnrC+0];
958 vdwjidx0D = 2*vdwtype[jnrD+0];
960 /**************************
961 * CALCULATE INTERACTIONS *
962 **************************/
964 r00 = _mm_mul_ps(rsq00,rinv00);
965 r00 = _mm_andnot_ps(dummy_mask,r00);
967 /* Compute parameters for interactions between i and j atoms */
968 qq00 = _mm_mul_ps(iq0,jq0);
969 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
970 vdwparam+vdwioffset0+vdwjidx0B,
971 vdwparam+vdwioffset0+vdwjidx0C,
972 vdwparam+vdwioffset0+vdwjidx0D,
975 /* Calculate table index by multiplying r with table scale and truncate to integer */
976 rt = _mm_mul_ps(r00,vftabscale);
977 vfitab = _mm_cvttps_epi32(rt);
978 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
979 vfitab = _mm_slli_epi32(vfitab,3);
981 /* REACTION-FIELD ELECTROSTATICS */
982 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
984 /* CUBIC SPLINE TABLE DISPERSION */
985 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
986 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
987 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
988 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
989 _MM_TRANSPOSE4_PS(Y,F,G,H);
990 Heps = _mm_mul_ps(vfeps,H);
991 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
992 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
993 fvdw6 = _mm_mul_ps(c6_00,FF);
995 /* CUBIC SPLINE TABLE REPULSION */
996 vfitab = _mm_add_epi32(vfitab,ifour);
997 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
998 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
999 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1000 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1001 _MM_TRANSPOSE4_PS(Y,F,G,H);
1002 Heps = _mm_mul_ps(vfeps,H);
1003 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1004 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1005 fvdw12 = _mm_mul_ps(c12_00,FF);
1006 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1008 fscal = _mm_add_ps(felec,fvdw);
1010 fscal = _mm_andnot_ps(dummy_mask,fscal);
1012 /* Calculate temporary vectorial force */
1013 tx = _mm_mul_ps(fscal,dx00);
1014 ty = _mm_mul_ps(fscal,dy00);
1015 tz = _mm_mul_ps(fscal,dz00);
1017 /* Update vectorial force */
1018 fix0 = _mm_add_ps(fix0,tx);
1019 fiy0 = _mm_add_ps(fiy0,ty);
1020 fiz0 = _mm_add_ps(fiz0,tz);
1022 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1023 f+j_coord_offsetC,f+j_coord_offsetD,
1026 /**************************
1027 * CALCULATE INTERACTIONS *
1028 **************************/
1030 /* Compute parameters for interactions between i and j atoms */
1031 qq10 = _mm_mul_ps(iq1,jq0);
1033 /* REACTION-FIELD ELECTROSTATICS */
1034 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1038 fscal = _mm_andnot_ps(dummy_mask,fscal);
1040 /* Calculate temporary vectorial force */
1041 tx = _mm_mul_ps(fscal,dx10);
1042 ty = _mm_mul_ps(fscal,dy10);
1043 tz = _mm_mul_ps(fscal,dz10);
1045 /* Update vectorial force */
1046 fix1 = _mm_add_ps(fix1,tx);
1047 fiy1 = _mm_add_ps(fiy1,ty);
1048 fiz1 = _mm_add_ps(fiz1,tz);
1050 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1051 f+j_coord_offsetC,f+j_coord_offsetD,
1054 /**************************
1055 * CALCULATE INTERACTIONS *
1056 **************************/
1058 /* Compute parameters for interactions between i and j atoms */
1059 qq20 = _mm_mul_ps(iq2,jq0);
1061 /* REACTION-FIELD ELECTROSTATICS */
1062 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1066 fscal = _mm_andnot_ps(dummy_mask,fscal);
1068 /* Calculate temporary vectorial force */
1069 tx = _mm_mul_ps(fscal,dx20);
1070 ty = _mm_mul_ps(fscal,dy20);
1071 tz = _mm_mul_ps(fscal,dz20);
1073 /* Update vectorial force */
1074 fix2 = _mm_add_ps(fix2,tx);
1075 fiy2 = _mm_add_ps(fiy2,ty);
1076 fiz2 = _mm_add_ps(fiz2,tz);
1078 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1079 f+j_coord_offsetC,f+j_coord_offsetD,
1082 /* Inner loop uses 109 flops */
1085 /* End of innermost loop */
1087 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1088 f+i_coord_offset,fshift+i_shift_offset);
1090 /* Increment number of inner iterations */
1091 inneriter += j_index_end - j_index_start;
1093 /* Outer loop uses 27 flops */
1096 /* Increment number of outer iterations */
1099 /* Update outer/inner flops */
1101 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*27 + inneriter*109);