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 jnrlistA,jnrlistB,jnrlistC,jnrlistD;
62 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
63 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
65 real *shiftvec,*fshift,*x,*f;
66 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
68 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
70 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
72 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
75 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
76 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
77 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
78 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
79 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
80 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
83 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
86 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
87 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
89 __m128i ifour = _mm_set1_epi32(4);
90 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
92 __m128 dummy_mask,cutoff_mask;
93 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
94 __m128 one = _mm_set1_ps(1.0);
95 __m128 two = _mm_set1_ps(2.0);
101 jindex = nlist->jindex;
103 shiftidx = nlist->shift;
105 shiftvec = fr->shift_vec[0];
106 fshift = fr->fshift[0];
107 facel = _mm_set1_ps(fr->epsfac);
108 charge = mdatoms->chargeA;
109 krf = _mm_set1_ps(fr->ic->k_rf);
110 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
111 crf = _mm_set1_ps(fr->ic->c_rf);
112 nvdwtype = fr->ntype;
114 vdwtype = mdatoms->typeA;
116 vftab = kernel_data->table_vdw->data;
117 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
119 /* Setup water-specific parameters */
120 inr = nlist->iinr[0];
121 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
122 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
123 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
124 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
126 /* Avoid stupid compiler warnings */
127 jnrA = jnrB = jnrC = jnrD = 0;
136 for(iidx=0;iidx<4*DIM;iidx++)
141 /* Start outer loop over neighborlists */
142 for(iidx=0; iidx<nri; iidx++)
144 /* Load shift vector for this list */
145 i_shift_offset = DIM*shiftidx[iidx];
147 /* Load limits for loop over neighbors */
148 j_index_start = jindex[iidx];
149 j_index_end = jindex[iidx+1];
151 /* Get outer coordinate index */
153 i_coord_offset = DIM*inr;
155 /* Load i particle coords and add shift vector */
156 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
157 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
159 fix0 = _mm_setzero_ps();
160 fiy0 = _mm_setzero_ps();
161 fiz0 = _mm_setzero_ps();
162 fix1 = _mm_setzero_ps();
163 fiy1 = _mm_setzero_ps();
164 fiz1 = _mm_setzero_ps();
165 fix2 = _mm_setzero_ps();
166 fiy2 = _mm_setzero_ps();
167 fiz2 = _mm_setzero_ps();
169 /* Reset potential sums */
170 velecsum = _mm_setzero_ps();
171 vvdwsum = _mm_setzero_ps();
173 /* Start inner kernel loop */
174 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
177 /* Get j neighbor index, and coordinate index */
182 j_coord_offsetA = DIM*jnrA;
183 j_coord_offsetB = DIM*jnrB;
184 j_coord_offsetC = DIM*jnrC;
185 j_coord_offsetD = DIM*jnrD;
187 /* load j atom coordinates */
188 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
189 x+j_coord_offsetC,x+j_coord_offsetD,
192 /* Calculate displacement vector */
193 dx00 = _mm_sub_ps(ix0,jx0);
194 dy00 = _mm_sub_ps(iy0,jy0);
195 dz00 = _mm_sub_ps(iz0,jz0);
196 dx10 = _mm_sub_ps(ix1,jx0);
197 dy10 = _mm_sub_ps(iy1,jy0);
198 dz10 = _mm_sub_ps(iz1,jz0);
199 dx20 = _mm_sub_ps(ix2,jx0);
200 dy20 = _mm_sub_ps(iy2,jy0);
201 dz20 = _mm_sub_ps(iz2,jz0);
203 /* Calculate squared distance and things based on it */
204 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
205 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
206 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
208 rinv00 = gmx_mm_invsqrt_ps(rsq00);
209 rinv10 = gmx_mm_invsqrt_ps(rsq10);
210 rinv20 = gmx_mm_invsqrt_ps(rsq20);
212 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
213 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
214 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
216 /* Load parameters for j particles */
217 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
218 charge+jnrC+0,charge+jnrD+0);
219 vdwjidx0A = 2*vdwtype[jnrA+0];
220 vdwjidx0B = 2*vdwtype[jnrB+0];
221 vdwjidx0C = 2*vdwtype[jnrC+0];
222 vdwjidx0D = 2*vdwtype[jnrD+0];
224 fjx0 = _mm_setzero_ps();
225 fjy0 = _mm_setzero_ps();
226 fjz0 = _mm_setzero_ps();
228 /**************************
229 * CALCULATE INTERACTIONS *
230 **************************/
232 r00 = _mm_mul_ps(rsq00,rinv00);
234 /* Compute parameters for interactions between i and j atoms */
235 qq00 = _mm_mul_ps(iq0,jq0);
236 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
237 vdwparam+vdwioffset0+vdwjidx0B,
238 vdwparam+vdwioffset0+vdwjidx0C,
239 vdwparam+vdwioffset0+vdwjidx0D,
242 /* Calculate table index by multiplying r with table scale and truncate to integer */
243 rt = _mm_mul_ps(r00,vftabscale);
244 vfitab = _mm_cvttps_epi32(rt);
245 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
246 vfitab = _mm_slli_epi32(vfitab,3);
248 /* REACTION-FIELD ELECTROSTATICS */
249 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
250 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
252 /* CUBIC SPLINE TABLE DISPERSION */
253 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
254 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
255 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
256 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
257 _MM_TRANSPOSE4_PS(Y,F,G,H);
258 Heps = _mm_mul_ps(vfeps,H);
259 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
260 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
261 vvdw6 = _mm_mul_ps(c6_00,VV);
262 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
263 fvdw6 = _mm_mul_ps(c6_00,FF);
265 /* CUBIC SPLINE TABLE REPULSION */
266 vfitab = _mm_add_epi32(vfitab,ifour);
267 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
268 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
269 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
270 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
271 _MM_TRANSPOSE4_PS(Y,F,G,H);
272 Heps = _mm_mul_ps(vfeps,H);
273 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
274 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
275 vvdw12 = _mm_mul_ps(c12_00,VV);
276 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
277 fvdw12 = _mm_mul_ps(c12_00,FF);
278 vvdw = _mm_add_ps(vvdw12,vvdw6);
279 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
281 /* Update potential sum for this i atom from the interaction with this j atom. */
282 velecsum = _mm_add_ps(velecsum,velec);
283 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
285 fscal = _mm_add_ps(felec,fvdw);
287 /* Calculate temporary vectorial force */
288 tx = _mm_mul_ps(fscal,dx00);
289 ty = _mm_mul_ps(fscal,dy00);
290 tz = _mm_mul_ps(fscal,dz00);
292 /* Update vectorial force */
293 fix0 = _mm_add_ps(fix0,tx);
294 fiy0 = _mm_add_ps(fiy0,ty);
295 fiz0 = _mm_add_ps(fiz0,tz);
297 fjx0 = _mm_add_ps(fjx0,tx);
298 fjy0 = _mm_add_ps(fjy0,ty);
299 fjz0 = _mm_add_ps(fjz0,tz);
301 /**************************
302 * CALCULATE INTERACTIONS *
303 **************************/
305 /* Compute parameters for interactions between i and j atoms */
306 qq10 = _mm_mul_ps(iq1,jq0);
308 /* REACTION-FIELD ELECTROSTATICS */
309 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
310 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
312 /* Update potential sum for this i atom from the interaction with this j atom. */
313 velecsum = _mm_add_ps(velecsum,velec);
317 /* Calculate temporary vectorial force */
318 tx = _mm_mul_ps(fscal,dx10);
319 ty = _mm_mul_ps(fscal,dy10);
320 tz = _mm_mul_ps(fscal,dz10);
322 /* Update vectorial force */
323 fix1 = _mm_add_ps(fix1,tx);
324 fiy1 = _mm_add_ps(fiy1,ty);
325 fiz1 = _mm_add_ps(fiz1,tz);
327 fjx0 = _mm_add_ps(fjx0,tx);
328 fjy0 = _mm_add_ps(fjy0,ty);
329 fjz0 = _mm_add_ps(fjz0,tz);
331 /**************************
332 * CALCULATE INTERACTIONS *
333 **************************/
335 /* Compute parameters for interactions between i and j atoms */
336 qq20 = _mm_mul_ps(iq2,jq0);
338 /* REACTION-FIELD ELECTROSTATICS */
339 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
340 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
342 /* Update potential sum for this i atom from the interaction with this j atom. */
343 velecsum = _mm_add_ps(velecsum,velec);
347 /* Calculate temporary vectorial force */
348 tx = _mm_mul_ps(fscal,dx20);
349 ty = _mm_mul_ps(fscal,dy20);
350 tz = _mm_mul_ps(fscal,dz20);
352 /* Update vectorial force */
353 fix2 = _mm_add_ps(fix2,tx);
354 fiy2 = _mm_add_ps(fiy2,ty);
355 fiz2 = _mm_add_ps(fiz2,tz);
357 fjx0 = _mm_add_ps(fjx0,tx);
358 fjy0 = _mm_add_ps(fjy0,ty);
359 fjz0 = _mm_add_ps(fjz0,tz);
361 fjptrA = f+j_coord_offsetA;
362 fjptrB = f+j_coord_offsetB;
363 fjptrC = f+j_coord_offsetC;
364 fjptrD = f+j_coord_offsetD;
366 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
368 /* Inner loop uses 131 flops */
374 /* Get j neighbor index, and coordinate index */
375 jnrlistA = jjnr[jidx];
376 jnrlistB = jjnr[jidx+1];
377 jnrlistC = jjnr[jidx+2];
378 jnrlistD = jjnr[jidx+3];
379 /* Sign of each element will be negative for non-real atoms.
380 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
381 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
383 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
384 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
385 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
386 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
387 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
388 j_coord_offsetA = DIM*jnrA;
389 j_coord_offsetB = DIM*jnrB;
390 j_coord_offsetC = DIM*jnrC;
391 j_coord_offsetD = DIM*jnrD;
393 /* load j atom coordinates */
394 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
395 x+j_coord_offsetC,x+j_coord_offsetD,
398 /* Calculate displacement vector */
399 dx00 = _mm_sub_ps(ix0,jx0);
400 dy00 = _mm_sub_ps(iy0,jy0);
401 dz00 = _mm_sub_ps(iz0,jz0);
402 dx10 = _mm_sub_ps(ix1,jx0);
403 dy10 = _mm_sub_ps(iy1,jy0);
404 dz10 = _mm_sub_ps(iz1,jz0);
405 dx20 = _mm_sub_ps(ix2,jx0);
406 dy20 = _mm_sub_ps(iy2,jy0);
407 dz20 = _mm_sub_ps(iz2,jz0);
409 /* Calculate squared distance and things based on it */
410 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
411 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
412 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
414 rinv00 = gmx_mm_invsqrt_ps(rsq00);
415 rinv10 = gmx_mm_invsqrt_ps(rsq10);
416 rinv20 = gmx_mm_invsqrt_ps(rsq20);
418 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
419 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
420 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
422 /* Load parameters for j particles */
423 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
424 charge+jnrC+0,charge+jnrD+0);
425 vdwjidx0A = 2*vdwtype[jnrA+0];
426 vdwjidx0B = 2*vdwtype[jnrB+0];
427 vdwjidx0C = 2*vdwtype[jnrC+0];
428 vdwjidx0D = 2*vdwtype[jnrD+0];
430 fjx0 = _mm_setzero_ps();
431 fjy0 = _mm_setzero_ps();
432 fjz0 = _mm_setzero_ps();
434 /**************************
435 * CALCULATE INTERACTIONS *
436 **************************/
438 r00 = _mm_mul_ps(rsq00,rinv00);
439 r00 = _mm_andnot_ps(dummy_mask,r00);
441 /* Compute parameters for interactions between i and j atoms */
442 qq00 = _mm_mul_ps(iq0,jq0);
443 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
444 vdwparam+vdwioffset0+vdwjidx0B,
445 vdwparam+vdwioffset0+vdwjidx0C,
446 vdwparam+vdwioffset0+vdwjidx0D,
449 /* Calculate table index by multiplying r with table scale and truncate to integer */
450 rt = _mm_mul_ps(r00,vftabscale);
451 vfitab = _mm_cvttps_epi32(rt);
452 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
453 vfitab = _mm_slli_epi32(vfitab,3);
455 /* REACTION-FIELD ELECTROSTATICS */
456 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
457 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
459 /* CUBIC SPLINE TABLE DISPERSION */
460 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
461 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
462 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
463 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
464 _MM_TRANSPOSE4_PS(Y,F,G,H);
465 Heps = _mm_mul_ps(vfeps,H);
466 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
467 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
468 vvdw6 = _mm_mul_ps(c6_00,VV);
469 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
470 fvdw6 = _mm_mul_ps(c6_00,FF);
472 /* CUBIC SPLINE TABLE REPULSION */
473 vfitab = _mm_add_epi32(vfitab,ifour);
474 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
475 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
476 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
477 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
478 _MM_TRANSPOSE4_PS(Y,F,G,H);
479 Heps = _mm_mul_ps(vfeps,H);
480 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
481 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
482 vvdw12 = _mm_mul_ps(c12_00,VV);
483 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
484 fvdw12 = _mm_mul_ps(c12_00,FF);
485 vvdw = _mm_add_ps(vvdw12,vvdw6);
486 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
488 /* Update potential sum for this i atom from the interaction with this j atom. */
489 velec = _mm_andnot_ps(dummy_mask,velec);
490 velecsum = _mm_add_ps(velecsum,velec);
491 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
492 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
494 fscal = _mm_add_ps(felec,fvdw);
496 fscal = _mm_andnot_ps(dummy_mask,fscal);
498 /* Calculate temporary vectorial force */
499 tx = _mm_mul_ps(fscal,dx00);
500 ty = _mm_mul_ps(fscal,dy00);
501 tz = _mm_mul_ps(fscal,dz00);
503 /* Update vectorial force */
504 fix0 = _mm_add_ps(fix0,tx);
505 fiy0 = _mm_add_ps(fiy0,ty);
506 fiz0 = _mm_add_ps(fiz0,tz);
508 fjx0 = _mm_add_ps(fjx0,tx);
509 fjy0 = _mm_add_ps(fjy0,ty);
510 fjz0 = _mm_add_ps(fjz0,tz);
512 /**************************
513 * CALCULATE INTERACTIONS *
514 **************************/
516 /* Compute parameters for interactions between i and j atoms */
517 qq10 = _mm_mul_ps(iq1,jq0);
519 /* REACTION-FIELD ELECTROSTATICS */
520 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
521 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
523 /* Update potential sum for this i atom from the interaction with this j atom. */
524 velec = _mm_andnot_ps(dummy_mask,velec);
525 velecsum = _mm_add_ps(velecsum,velec);
529 fscal = _mm_andnot_ps(dummy_mask,fscal);
531 /* Calculate temporary vectorial force */
532 tx = _mm_mul_ps(fscal,dx10);
533 ty = _mm_mul_ps(fscal,dy10);
534 tz = _mm_mul_ps(fscal,dz10);
536 /* Update vectorial force */
537 fix1 = _mm_add_ps(fix1,tx);
538 fiy1 = _mm_add_ps(fiy1,ty);
539 fiz1 = _mm_add_ps(fiz1,tz);
541 fjx0 = _mm_add_ps(fjx0,tx);
542 fjy0 = _mm_add_ps(fjy0,ty);
543 fjz0 = _mm_add_ps(fjz0,tz);
545 /**************************
546 * CALCULATE INTERACTIONS *
547 **************************/
549 /* Compute parameters for interactions between i and j atoms */
550 qq20 = _mm_mul_ps(iq2,jq0);
552 /* REACTION-FIELD ELECTROSTATICS */
553 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
554 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
556 /* Update potential sum for this i atom from the interaction with this j atom. */
557 velec = _mm_andnot_ps(dummy_mask,velec);
558 velecsum = _mm_add_ps(velecsum,velec);
562 fscal = _mm_andnot_ps(dummy_mask,fscal);
564 /* Calculate temporary vectorial force */
565 tx = _mm_mul_ps(fscal,dx20);
566 ty = _mm_mul_ps(fscal,dy20);
567 tz = _mm_mul_ps(fscal,dz20);
569 /* Update vectorial force */
570 fix2 = _mm_add_ps(fix2,tx);
571 fiy2 = _mm_add_ps(fiy2,ty);
572 fiz2 = _mm_add_ps(fiz2,tz);
574 fjx0 = _mm_add_ps(fjx0,tx);
575 fjy0 = _mm_add_ps(fjy0,ty);
576 fjz0 = _mm_add_ps(fjz0,tz);
578 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
579 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
580 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
581 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
583 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
585 /* Inner loop uses 132 flops */
588 /* End of innermost loop */
590 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
591 f+i_coord_offset,fshift+i_shift_offset);
594 /* Update potential energies */
595 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
596 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
598 /* Increment number of inner iterations */
599 inneriter += j_index_end - j_index_start;
601 /* Outer loop uses 20 flops */
604 /* Increment number of outer iterations */
607 /* Update outer/inner flops */
609 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*132);
612 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_sse2_single
613 * Electrostatics interaction: ReactionField
614 * VdW interaction: CubicSplineTable
615 * Geometry: Water3-Particle
616 * Calculate force/pot: Force
619 nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_sse2_single
620 (t_nblist * gmx_restrict nlist,
621 rvec * gmx_restrict xx,
622 rvec * gmx_restrict ff,
623 t_forcerec * gmx_restrict fr,
624 t_mdatoms * gmx_restrict mdatoms,
625 nb_kernel_data_t * gmx_restrict kernel_data,
626 t_nrnb * gmx_restrict nrnb)
628 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
629 * just 0 for non-waters.
630 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
631 * jnr indices corresponding to data put in the four positions in the SIMD register.
633 int i_shift_offset,i_coord_offset,outeriter,inneriter;
634 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
635 int jnrA,jnrB,jnrC,jnrD;
636 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
637 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
638 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
640 real *shiftvec,*fshift,*x,*f;
641 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
643 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
645 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
647 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
649 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
650 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
651 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
652 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
653 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
654 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
655 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
658 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
661 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
662 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
664 __m128i ifour = _mm_set1_epi32(4);
665 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
667 __m128 dummy_mask,cutoff_mask;
668 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
669 __m128 one = _mm_set1_ps(1.0);
670 __m128 two = _mm_set1_ps(2.0);
676 jindex = nlist->jindex;
678 shiftidx = nlist->shift;
680 shiftvec = fr->shift_vec[0];
681 fshift = fr->fshift[0];
682 facel = _mm_set1_ps(fr->epsfac);
683 charge = mdatoms->chargeA;
684 krf = _mm_set1_ps(fr->ic->k_rf);
685 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
686 crf = _mm_set1_ps(fr->ic->c_rf);
687 nvdwtype = fr->ntype;
689 vdwtype = mdatoms->typeA;
691 vftab = kernel_data->table_vdw->data;
692 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
694 /* Setup water-specific parameters */
695 inr = nlist->iinr[0];
696 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
697 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
698 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
699 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
701 /* Avoid stupid compiler warnings */
702 jnrA = jnrB = jnrC = jnrD = 0;
711 for(iidx=0;iidx<4*DIM;iidx++)
716 /* Start outer loop over neighborlists */
717 for(iidx=0; iidx<nri; iidx++)
719 /* Load shift vector for this list */
720 i_shift_offset = DIM*shiftidx[iidx];
722 /* Load limits for loop over neighbors */
723 j_index_start = jindex[iidx];
724 j_index_end = jindex[iidx+1];
726 /* Get outer coordinate index */
728 i_coord_offset = DIM*inr;
730 /* Load i particle coords and add shift vector */
731 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
732 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
734 fix0 = _mm_setzero_ps();
735 fiy0 = _mm_setzero_ps();
736 fiz0 = _mm_setzero_ps();
737 fix1 = _mm_setzero_ps();
738 fiy1 = _mm_setzero_ps();
739 fiz1 = _mm_setzero_ps();
740 fix2 = _mm_setzero_ps();
741 fiy2 = _mm_setzero_ps();
742 fiz2 = _mm_setzero_ps();
744 /* Start inner kernel loop */
745 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
748 /* Get j neighbor index, and coordinate index */
753 j_coord_offsetA = DIM*jnrA;
754 j_coord_offsetB = DIM*jnrB;
755 j_coord_offsetC = DIM*jnrC;
756 j_coord_offsetD = DIM*jnrD;
758 /* load j atom coordinates */
759 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
760 x+j_coord_offsetC,x+j_coord_offsetD,
763 /* Calculate displacement vector */
764 dx00 = _mm_sub_ps(ix0,jx0);
765 dy00 = _mm_sub_ps(iy0,jy0);
766 dz00 = _mm_sub_ps(iz0,jz0);
767 dx10 = _mm_sub_ps(ix1,jx0);
768 dy10 = _mm_sub_ps(iy1,jy0);
769 dz10 = _mm_sub_ps(iz1,jz0);
770 dx20 = _mm_sub_ps(ix2,jx0);
771 dy20 = _mm_sub_ps(iy2,jy0);
772 dz20 = _mm_sub_ps(iz2,jz0);
774 /* Calculate squared distance and things based on it */
775 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
776 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
777 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
779 rinv00 = gmx_mm_invsqrt_ps(rsq00);
780 rinv10 = gmx_mm_invsqrt_ps(rsq10);
781 rinv20 = gmx_mm_invsqrt_ps(rsq20);
783 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
784 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
785 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
787 /* Load parameters for j particles */
788 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
789 charge+jnrC+0,charge+jnrD+0);
790 vdwjidx0A = 2*vdwtype[jnrA+0];
791 vdwjidx0B = 2*vdwtype[jnrB+0];
792 vdwjidx0C = 2*vdwtype[jnrC+0];
793 vdwjidx0D = 2*vdwtype[jnrD+0];
795 fjx0 = _mm_setzero_ps();
796 fjy0 = _mm_setzero_ps();
797 fjz0 = _mm_setzero_ps();
799 /**************************
800 * CALCULATE INTERACTIONS *
801 **************************/
803 r00 = _mm_mul_ps(rsq00,rinv00);
805 /* Compute parameters for interactions between i and j atoms */
806 qq00 = _mm_mul_ps(iq0,jq0);
807 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
808 vdwparam+vdwioffset0+vdwjidx0B,
809 vdwparam+vdwioffset0+vdwjidx0C,
810 vdwparam+vdwioffset0+vdwjidx0D,
813 /* Calculate table index by multiplying r with table scale and truncate to integer */
814 rt = _mm_mul_ps(r00,vftabscale);
815 vfitab = _mm_cvttps_epi32(rt);
816 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
817 vfitab = _mm_slli_epi32(vfitab,3);
819 /* REACTION-FIELD ELECTROSTATICS */
820 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
822 /* CUBIC SPLINE TABLE DISPERSION */
823 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
824 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
825 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
826 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
827 _MM_TRANSPOSE4_PS(Y,F,G,H);
828 Heps = _mm_mul_ps(vfeps,H);
829 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
830 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
831 fvdw6 = _mm_mul_ps(c6_00,FF);
833 /* CUBIC SPLINE TABLE REPULSION */
834 vfitab = _mm_add_epi32(vfitab,ifour);
835 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
836 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
837 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
838 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
839 _MM_TRANSPOSE4_PS(Y,F,G,H);
840 Heps = _mm_mul_ps(vfeps,H);
841 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
842 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
843 fvdw12 = _mm_mul_ps(c12_00,FF);
844 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
846 fscal = _mm_add_ps(felec,fvdw);
848 /* Calculate temporary vectorial force */
849 tx = _mm_mul_ps(fscal,dx00);
850 ty = _mm_mul_ps(fscal,dy00);
851 tz = _mm_mul_ps(fscal,dz00);
853 /* Update vectorial force */
854 fix0 = _mm_add_ps(fix0,tx);
855 fiy0 = _mm_add_ps(fiy0,ty);
856 fiz0 = _mm_add_ps(fiz0,tz);
858 fjx0 = _mm_add_ps(fjx0,tx);
859 fjy0 = _mm_add_ps(fjy0,ty);
860 fjz0 = _mm_add_ps(fjz0,tz);
862 /**************************
863 * CALCULATE INTERACTIONS *
864 **************************/
866 /* Compute parameters for interactions between i and j atoms */
867 qq10 = _mm_mul_ps(iq1,jq0);
869 /* REACTION-FIELD ELECTROSTATICS */
870 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
874 /* Calculate temporary vectorial force */
875 tx = _mm_mul_ps(fscal,dx10);
876 ty = _mm_mul_ps(fscal,dy10);
877 tz = _mm_mul_ps(fscal,dz10);
879 /* Update vectorial force */
880 fix1 = _mm_add_ps(fix1,tx);
881 fiy1 = _mm_add_ps(fiy1,ty);
882 fiz1 = _mm_add_ps(fiz1,tz);
884 fjx0 = _mm_add_ps(fjx0,tx);
885 fjy0 = _mm_add_ps(fjy0,ty);
886 fjz0 = _mm_add_ps(fjz0,tz);
888 /**************************
889 * CALCULATE INTERACTIONS *
890 **************************/
892 /* Compute parameters for interactions between i and j atoms */
893 qq20 = _mm_mul_ps(iq2,jq0);
895 /* REACTION-FIELD ELECTROSTATICS */
896 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
900 /* Calculate temporary vectorial force */
901 tx = _mm_mul_ps(fscal,dx20);
902 ty = _mm_mul_ps(fscal,dy20);
903 tz = _mm_mul_ps(fscal,dz20);
905 /* Update vectorial force */
906 fix2 = _mm_add_ps(fix2,tx);
907 fiy2 = _mm_add_ps(fiy2,ty);
908 fiz2 = _mm_add_ps(fiz2,tz);
910 fjx0 = _mm_add_ps(fjx0,tx);
911 fjy0 = _mm_add_ps(fjy0,ty);
912 fjz0 = _mm_add_ps(fjz0,tz);
914 fjptrA = f+j_coord_offsetA;
915 fjptrB = f+j_coord_offsetB;
916 fjptrC = f+j_coord_offsetC;
917 fjptrD = f+j_coord_offsetD;
919 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
921 /* Inner loop uses 108 flops */
927 /* Get j neighbor index, and coordinate index */
928 jnrlistA = jjnr[jidx];
929 jnrlistB = jjnr[jidx+1];
930 jnrlistC = jjnr[jidx+2];
931 jnrlistD = jjnr[jidx+3];
932 /* Sign of each element will be negative for non-real atoms.
933 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
934 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
936 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
937 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
938 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
939 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
940 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
941 j_coord_offsetA = DIM*jnrA;
942 j_coord_offsetB = DIM*jnrB;
943 j_coord_offsetC = DIM*jnrC;
944 j_coord_offsetD = DIM*jnrD;
946 /* load j atom coordinates */
947 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
948 x+j_coord_offsetC,x+j_coord_offsetD,
951 /* Calculate displacement vector */
952 dx00 = _mm_sub_ps(ix0,jx0);
953 dy00 = _mm_sub_ps(iy0,jy0);
954 dz00 = _mm_sub_ps(iz0,jz0);
955 dx10 = _mm_sub_ps(ix1,jx0);
956 dy10 = _mm_sub_ps(iy1,jy0);
957 dz10 = _mm_sub_ps(iz1,jz0);
958 dx20 = _mm_sub_ps(ix2,jx0);
959 dy20 = _mm_sub_ps(iy2,jy0);
960 dz20 = _mm_sub_ps(iz2,jz0);
962 /* Calculate squared distance and things based on it */
963 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
964 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
965 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
967 rinv00 = gmx_mm_invsqrt_ps(rsq00);
968 rinv10 = gmx_mm_invsqrt_ps(rsq10);
969 rinv20 = gmx_mm_invsqrt_ps(rsq20);
971 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
972 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
973 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
975 /* Load parameters for j particles */
976 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
977 charge+jnrC+0,charge+jnrD+0);
978 vdwjidx0A = 2*vdwtype[jnrA+0];
979 vdwjidx0B = 2*vdwtype[jnrB+0];
980 vdwjidx0C = 2*vdwtype[jnrC+0];
981 vdwjidx0D = 2*vdwtype[jnrD+0];
983 fjx0 = _mm_setzero_ps();
984 fjy0 = _mm_setzero_ps();
985 fjz0 = _mm_setzero_ps();
987 /**************************
988 * CALCULATE INTERACTIONS *
989 **************************/
991 r00 = _mm_mul_ps(rsq00,rinv00);
992 r00 = _mm_andnot_ps(dummy_mask,r00);
994 /* Compute parameters for interactions between i and j atoms */
995 qq00 = _mm_mul_ps(iq0,jq0);
996 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
997 vdwparam+vdwioffset0+vdwjidx0B,
998 vdwparam+vdwioffset0+vdwjidx0C,
999 vdwparam+vdwioffset0+vdwjidx0D,
1002 /* Calculate table index by multiplying r with table scale and truncate to integer */
1003 rt = _mm_mul_ps(r00,vftabscale);
1004 vfitab = _mm_cvttps_epi32(rt);
1005 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1006 vfitab = _mm_slli_epi32(vfitab,3);
1008 /* REACTION-FIELD ELECTROSTATICS */
1009 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1011 /* CUBIC SPLINE TABLE DISPERSION */
1012 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1013 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1014 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1015 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1016 _MM_TRANSPOSE4_PS(Y,F,G,H);
1017 Heps = _mm_mul_ps(vfeps,H);
1018 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1019 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1020 fvdw6 = _mm_mul_ps(c6_00,FF);
1022 /* CUBIC SPLINE TABLE REPULSION */
1023 vfitab = _mm_add_epi32(vfitab,ifour);
1024 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1025 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1026 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1027 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1028 _MM_TRANSPOSE4_PS(Y,F,G,H);
1029 Heps = _mm_mul_ps(vfeps,H);
1030 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1031 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1032 fvdw12 = _mm_mul_ps(c12_00,FF);
1033 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1035 fscal = _mm_add_ps(felec,fvdw);
1037 fscal = _mm_andnot_ps(dummy_mask,fscal);
1039 /* Calculate temporary vectorial force */
1040 tx = _mm_mul_ps(fscal,dx00);
1041 ty = _mm_mul_ps(fscal,dy00);
1042 tz = _mm_mul_ps(fscal,dz00);
1044 /* Update vectorial force */
1045 fix0 = _mm_add_ps(fix0,tx);
1046 fiy0 = _mm_add_ps(fiy0,ty);
1047 fiz0 = _mm_add_ps(fiz0,tz);
1049 fjx0 = _mm_add_ps(fjx0,tx);
1050 fjy0 = _mm_add_ps(fjy0,ty);
1051 fjz0 = _mm_add_ps(fjz0,tz);
1053 /**************************
1054 * CALCULATE INTERACTIONS *
1055 **************************/
1057 /* Compute parameters for interactions between i and j atoms */
1058 qq10 = _mm_mul_ps(iq1,jq0);
1060 /* REACTION-FIELD ELECTROSTATICS */
1061 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1065 fscal = _mm_andnot_ps(dummy_mask,fscal);
1067 /* Calculate temporary vectorial force */
1068 tx = _mm_mul_ps(fscal,dx10);
1069 ty = _mm_mul_ps(fscal,dy10);
1070 tz = _mm_mul_ps(fscal,dz10);
1072 /* Update vectorial force */
1073 fix1 = _mm_add_ps(fix1,tx);
1074 fiy1 = _mm_add_ps(fiy1,ty);
1075 fiz1 = _mm_add_ps(fiz1,tz);
1077 fjx0 = _mm_add_ps(fjx0,tx);
1078 fjy0 = _mm_add_ps(fjy0,ty);
1079 fjz0 = _mm_add_ps(fjz0,tz);
1081 /**************************
1082 * CALCULATE INTERACTIONS *
1083 **************************/
1085 /* Compute parameters for interactions between i and j atoms */
1086 qq20 = _mm_mul_ps(iq2,jq0);
1088 /* REACTION-FIELD ELECTROSTATICS */
1089 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1093 fscal = _mm_andnot_ps(dummy_mask,fscal);
1095 /* Calculate temporary vectorial force */
1096 tx = _mm_mul_ps(fscal,dx20);
1097 ty = _mm_mul_ps(fscal,dy20);
1098 tz = _mm_mul_ps(fscal,dz20);
1100 /* Update vectorial force */
1101 fix2 = _mm_add_ps(fix2,tx);
1102 fiy2 = _mm_add_ps(fiy2,ty);
1103 fiz2 = _mm_add_ps(fiz2,tz);
1105 fjx0 = _mm_add_ps(fjx0,tx);
1106 fjy0 = _mm_add_ps(fjy0,ty);
1107 fjz0 = _mm_add_ps(fjz0,tz);
1109 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1110 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1111 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1112 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1114 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1116 /* Inner loop uses 109 flops */
1119 /* End of innermost loop */
1121 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1122 f+i_coord_offset,fshift+i_shift_offset);
1124 /* Increment number of inner iterations */
1125 inneriter += j_index_end - j_index_start;
1127 /* Outer loop uses 18 flops */
1130 /* Increment number of outer iterations */
1133 /* Update outer/inner flops */
1135 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*109);