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 /**************************
225 * CALCULATE INTERACTIONS *
226 **************************/
228 r00 = _mm_mul_ps(rsq00,rinv00);
230 /* Compute parameters for interactions between i and j atoms */
231 qq00 = _mm_mul_ps(iq0,jq0);
232 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
233 vdwparam+vdwioffset0+vdwjidx0B,
234 vdwparam+vdwioffset0+vdwjidx0C,
235 vdwparam+vdwioffset0+vdwjidx0D,
238 /* Calculate table index by multiplying r with table scale and truncate to integer */
239 rt = _mm_mul_ps(r00,vftabscale);
240 vfitab = _mm_cvttps_epi32(rt);
241 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
242 vfitab = _mm_slli_epi32(vfitab,3);
244 /* REACTION-FIELD ELECTROSTATICS */
245 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
246 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
248 /* CUBIC SPLINE TABLE DISPERSION */
249 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
250 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
251 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
252 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
253 _MM_TRANSPOSE4_PS(Y,F,G,H);
254 Heps = _mm_mul_ps(vfeps,H);
255 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
256 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
257 vvdw6 = _mm_mul_ps(c6_00,VV);
258 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
259 fvdw6 = _mm_mul_ps(c6_00,FF);
261 /* CUBIC SPLINE TABLE REPULSION */
262 vfitab = _mm_add_epi32(vfitab,ifour);
263 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
264 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
265 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
266 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
267 _MM_TRANSPOSE4_PS(Y,F,G,H);
268 Heps = _mm_mul_ps(vfeps,H);
269 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
270 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
271 vvdw12 = _mm_mul_ps(c12_00,VV);
272 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
273 fvdw12 = _mm_mul_ps(c12_00,FF);
274 vvdw = _mm_add_ps(vvdw12,vvdw6);
275 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
277 /* Update potential sum for this i atom from the interaction with this j atom. */
278 velecsum = _mm_add_ps(velecsum,velec);
279 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
281 fscal = _mm_add_ps(felec,fvdw);
283 /* Calculate temporary vectorial force */
284 tx = _mm_mul_ps(fscal,dx00);
285 ty = _mm_mul_ps(fscal,dy00);
286 tz = _mm_mul_ps(fscal,dz00);
288 /* Update vectorial force */
289 fix0 = _mm_add_ps(fix0,tx);
290 fiy0 = _mm_add_ps(fiy0,ty);
291 fiz0 = _mm_add_ps(fiz0,tz);
293 fjptrA = f+j_coord_offsetA;
294 fjptrB = f+j_coord_offsetB;
295 fjptrC = f+j_coord_offsetC;
296 fjptrD = f+j_coord_offsetD;
297 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
299 /**************************
300 * CALCULATE INTERACTIONS *
301 **************************/
303 /* Compute parameters for interactions between i and j atoms */
304 qq10 = _mm_mul_ps(iq1,jq0);
306 /* REACTION-FIELD ELECTROSTATICS */
307 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
308 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
310 /* Update potential sum for this i atom from the interaction with this j atom. */
311 velecsum = _mm_add_ps(velecsum,velec);
315 /* Calculate temporary vectorial force */
316 tx = _mm_mul_ps(fscal,dx10);
317 ty = _mm_mul_ps(fscal,dy10);
318 tz = _mm_mul_ps(fscal,dz10);
320 /* Update vectorial force */
321 fix1 = _mm_add_ps(fix1,tx);
322 fiy1 = _mm_add_ps(fiy1,ty);
323 fiz1 = _mm_add_ps(fiz1,tz);
325 fjptrA = f+j_coord_offsetA;
326 fjptrB = f+j_coord_offsetB;
327 fjptrC = f+j_coord_offsetC;
328 fjptrD = f+j_coord_offsetD;
329 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,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 fjptrA = f+j_coord_offsetA;
358 fjptrB = f+j_coord_offsetB;
359 fjptrC = f+j_coord_offsetC;
360 fjptrD = f+j_coord_offsetD;
361 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
363 /* Inner loop uses 131 flops */
369 /* Get j neighbor index, and coordinate index */
370 jnrlistA = jjnr[jidx];
371 jnrlistB = jjnr[jidx+1];
372 jnrlistC = jjnr[jidx+2];
373 jnrlistD = jjnr[jidx+3];
374 /* Sign of each element will be negative for non-real atoms.
375 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
376 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
378 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
379 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
380 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
381 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
382 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
383 j_coord_offsetA = DIM*jnrA;
384 j_coord_offsetB = DIM*jnrB;
385 j_coord_offsetC = DIM*jnrC;
386 j_coord_offsetD = DIM*jnrD;
388 /* load j atom coordinates */
389 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
390 x+j_coord_offsetC,x+j_coord_offsetD,
393 /* Calculate displacement vector */
394 dx00 = _mm_sub_ps(ix0,jx0);
395 dy00 = _mm_sub_ps(iy0,jy0);
396 dz00 = _mm_sub_ps(iz0,jz0);
397 dx10 = _mm_sub_ps(ix1,jx0);
398 dy10 = _mm_sub_ps(iy1,jy0);
399 dz10 = _mm_sub_ps(iz1,jz0);
400 dx20 = _mm_sub_ps(ix2,jx0);
401 dy20 = _mm_sub_ps(iy2,jy0);
402 dz20 = _mm_sub_ps(iz2,jz0);
404 /* Calculate squared distance and things based on it */
405 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
406 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
407 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
409 rinv00 = gmx_mm_invsqrt_ps(rsq00);
410 rinv10 = gmx_mm_invsqrt_ps(rsq10);
411 rinv20 = gmx_mm_invsqrt_ps(rsq20);
413 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
414 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
415 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
417 /* Load parameters for j particles */
418 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
419 charge+jnrC+0,charge+jnrD+0);
420 vdwjidx0A = 2*vdwtype[jnrA+0];
421 vdwjidx0B = 2*vdwtype[jnrB+0];
422 vdwjidx0C = 2*vdwtype[jnrC+0];
423 vdwjidx0D = 2*vdwtype[jnrD+0];
425 /**************************
426 * CALCULATE INTERACTIONS *
427 **************************/
429 r00 = _mm_mul_ps(rsq00,rinv00);
430 r00 = _mm_andnot_ps(dummy_mask,r00);
432 /* Compute parameters for interactions between i and j atoms */
433 qq00 = _mm_mul_ps(iq0,jq0);
434 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
435 vdwparam+vdwioffset0+vdwjidx0B,
436 vdwparam+vdwioffset0+vdwjidx0C,
437 vdwparam+vdwioffset0+vdwjidx0D,
440 /* Calculate table index by multiplying r with table scale and truncate to integer */
441 rt = _mm_mul_ps(r00,vftabscale);
442 vfitab = _mm_cvttps_epi32(rt);
443 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
444 vfitab = _mm_slli_epi32(vfitab,3);
446 /* REACTION-FIELD ELECTROSTATICS */
447 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
448 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
450 /* CUBIC SPLINE TABLE DISPERSION */
451 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
452 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
453 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
454 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
455 _MM_TRANSPOSE4_PS(Y,F,G,H);
456 Heps = _mm_mul_ps(vfeps,H);
457 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
458 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
459 vvdw6 = _mm_mul_ps(c6_00,VV);
460 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
461 fvdw6 = _mm_mul_ps(c6_00,FF);
463 /* CUBIC SPLINE TABLE REPULSION */
464 vfitab = _mm_add_epi32(vfitab,ifour);
465 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
466 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
467 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
468 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
469 _MM_TRANSPOSE4_PS(Y,F,G,H);
470 Heps = _mm_mul_ps(vfeps,H);
471 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
472 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
473 vvdw12 = _mm_mul_ps(c12_00,VV);
474 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
475 fvdw12 = _mm_mul_ps(c12_00,FF);
476 vvdw = _mm_add_ps(vvdw12,vvdw6);
477 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
479 /* Update potential sum for this i atom from the interaction with this j atom. */
480 velec = _mm_andnot_ps(dummy_mask,velec);
481 velecsum = _mm_add_ps(velecsum,velec);
482 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
483 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
485 fscal = _mm_add_ps(felec,fvdw);
487 fscal = _mm_andnot_ps(dummy_mask,fscal);
489 /* Calculate temporary vectorial force */
490 tx = _mm_mul_ps(fscal,dx00);
491 ty = _mm_mul_ps(fscal,dy00);
492 tz = _mm_mul_ps(fscal,dz00);
494 /* Update vectorial force */
495 fix0 = _mm_add_ps(fix0,tx);
496 fiy0 = _mm_add_ps(fiy0,ty);
497 fiz0 = _mm_add_ps(fiz0,tz);
499 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
500 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
501 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
502 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
503 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
505 /**************************
506 * CALCULATE INTERACTIONS *
507 **************************/
509 /* Compute parameters for interactions between i and j atoms */
510 qq10 = _mm_mul_ps(iq1,jq0);
512 /* REACTION-FIELD ELECTROSTATICS */
513 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
514 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
516 /* Update potential sum for this i atom from the interaction with this j atom. */
517 velec = _mm_andnot_ps(dummy_mask,velec);
518 velecsum = _mm_add_ps(velecsum,velec);
522 fscal = _mm_andnot_ps(dummy_mask,fscal);
524 /* Calculate temporary vectorial force */
525 tx = _mm_mul_ps(fscal,dx10);
526 ty = _mm_mul_ps(fscal,dy10);
527 tz = _mm_mul_ps(fscal,dz10);
529 /* Update vectorial force */
530 fix1 = _mm_add_ps(fix1,tx);
531 fiy1 = _mm_add_ps(fiy1,ty);
532 fiz1 = _mm_add_ps(fiz1,tz);
534 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
535 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
536 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
537 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
538 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
540 /**************************
541 * CALCULATE INTERACTIONS *
542 **************************/
544 /* Compute parameters for interactions between i and j atoms */
545 qq20 = _mm_mul_ps(iq2,jq0);
547 /* REACTION-FIELD ELECTROSTATICS */
548 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
549 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
551 /* Update potential sum for this i atom from the interaction with this j atom. */
552 velec = _mm_andnot_ps(dummy_mask,velec);
553 velecsum = _mm_add_ps(velecsum,velec);
557 fscal = _mm_andnot_ps(dummy_mask,fscal);
559 /* Calculate temporary vectorial force */
560 tx = _mm_mul_ps(fscal,dx20);
561 ty = _mm_mul_ps(fscal,dy20);
562 tz = _mm_mul_ps(fscal,dz20);
564 /* Update vectorial force */
565 fix2 = _mm_add_ps(fix2,tx);
566 fiy2 = _mm_add_ps(fiy2,ty);
567 fiz2 = _mm_add_ps(fiz2,tz);
569 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
570 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
571 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
572 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
573 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
575 /* Inner loop uses 132 flops */
578 /* End of innermost loop */
580 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
581 f+i_coord_offset,fshift+i_shift_offset);
584 /* Update potential energies */
585 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
586 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
588 /* Increment number of inner iterations */
589 inneriter += j_index_end - j_index_start;
591 /* Outer loop uses 20 flops */
594 /* Increment number of outer iterations */
597 /* Update outer/inner flops */
599 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*132);
602 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_sse2_single
603 * Electrostatics interaction: ReactionField
604 * VdW interaction: CubicSplineTable
605 * Geometry: Water3-Particle
606 * Calculate force/pot: Force
609 nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_sse2_single
610 (t_nblist * gmx_restrict nlist,
611 rvec * gmx_restrict xx,
612 rvec * gmx_restrict ff,
613 t_forcerec * gmx_restrict fr,
614 t_mdatoms * gmx_restrict mdatoms,
615 nb_kernel_data_t * gmx_restrict kernel_data,
616 t_nrnb * gmx_restrict nrnb)
618 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
619 * just 0 for non-waters.
620 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
621 * jnr indices corresponding to data put in the four positions in the SIMD register.
623 int i_shift_offset,i_coord_offset,outeriter,inneriter;
624 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
625 int jnrA,jnrB,jnrC,jnrD;
626 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
627 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
628 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
630 real *shiftvec,*fshift,*x,*f;
631 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
633 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
635 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
637 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
639 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
640 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
641 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
642 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
643 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
644 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
645 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
648 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
651 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
652 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
654 __m128i ifour = _mm_set1_epi32(4);
655 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
657 __m128 dummy_mask,cutoff_mask;
658 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
659 __m128 one = _mm_set1_ps(1.0);
660 __m128 two = _mm_set1_ps(2.0);
666 jindex = nlist->jindex;
668 shiftidx = nlist->shift;
670 shiftvec = fr->shift_vec[0];
671 fshift = fr->fshift[0];
672 facel = _mm_set1_ps(fr->epsfac);
673 charge = mdatoms->chargeA;
674 krf = _mm_set1_ps(fr->ic->k_rf);
675 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
676 crf = _mm_set1_ps(fr->ic->c_rf);
677 nvdwtype = fr->ntype;
679 vdwtype = mdatoms->typeA;
681 vftab = kernel_data->table_vdw->data;
682 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
684 /* Setup water-specific parameters */
685 inr = nlist->iinr[0];
686 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
687 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
688 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
689 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
691 /* Avoid stupid compiler warnings */
692 jnrA = jnrB = jnrC = jnrD = 0;
701 for(iidx=0;iidx<4*DIM;iidx++)
706 /* Start outer loop over neighborlists */
707 for(iidx=0; iidx<nri; iidx++)
709 /* Load shift vector for this list */
710 i_shift_offset = DIM*shiftidx[iidx];
712 /* Load limits for loop over neighbors */
713 j_index_start = jindex[iidx];
714 j_index_end = jindex[iidx+1];
716 /* Get outer coordinate index */
718 i_coord_offset = DIM*inr;
720 /* Load i particle coords and add shift vector */
721 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
722 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
724 fix0 = _mm_setzero_ps();
725 fiy0 = _mm_setzero_ps();
726 fiz0 = _mm_setzero_ps();
727 fix1 = _mm_setzero_ps();
728 fiy1 = _mm_setzero_ps();
729 fiz1 = _mm_setzero_ps();
730 fix2 = _mm_setzero_ps();
731 fiy2 = _mm_setzero_ps();
732 fiz2 = _mm_setzero_ps();
734 /* Start inner kernel loop */
735 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
738 /* Get j neighbor index, and coordinate index */
743 j_coord_offsetA = DIM*jnrA;
744 j_coord_offsetB = DIM*jnrB;
745 j_coord_offsetC = DIM*jnrC;
746 j_coord_offsetD = DIM*jnrD;
748 /* load j atom coordinates */
749 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
750 x+j_coord_offsetC,x+j_coord_offsetD,
753 /* Calculate displacement vector */
754 dx00 = _mm_sub_ps(ix0,jx0);
755 dy00 = _mm_sub_ps(iy0,jy0);
756 dz00 = _mm_sub_ps(iz0,jz0);
757 dx10 = _mm_sub_ps(ix1,jx0);
758 dy10 = _mm_sub_ps(iy1,jy0);
759 dz10 = _mm_sub_ps(iz1,jz0);
760 dx20 = _mm_sub_ps(ix2,jx0);
761 dy20 = _mm_sub_ps(iy2,jy0);
762 dz20 = _mm_sub_ps(iz2,jz0);
764 /* Calculate squared distance and things based on it */
765 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
766 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
767 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
769 rinv00 = gmx_mm_invsqrt_ps(rsq00);
770 rinv10 = gmx_mm_invsqrt_ps(rsq10);
771 rinv20 = gmx_mm_invsqrt_ps(rsq20);
773 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
774 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
775 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
777 /* Load parameters for j particles */
778 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
779 charge+jnrC+0,charge+jnrD+0);
780 vdwjidx0A = 2*vdwtype[jnrA+0];
781 vdwjidx0B = 2*vdwtype[jnrB+0];
782 vdwjidx0C = 2*vdwtype[jnrC+0];
783 vdwjidx0D = 2*vdwtype[jnrD+0];
785 /**************************
786 * CALCULATE INTERACTIONS *
787 **************************/
789 r00 = _mm_mul_ps(rsq00,rinv00);
791 /* Compute parameters for interactions between i and j atoms */
792 qq00 = _mm_mul_ps(iq0,jq0);
793 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
794 vdwparam+vdwioffset0+vdwjidx0B,
795 vdwparam+vdwioffset0+vdwjidx0C,
796 vdwparam+vdwioffset0+vdwjidx0D,
799 /* Calculate table index by multiplying r with table scale and truncate to integer */
800 rt = _mm_mul_ps(r00,vftabscale);
801 vfitab = _mm_cvttps_epi32(rt);
802 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
803 vfitab = _mm_slli_epi32(vfitab,3);
805 /* REACTION-FIELD ELECTROSTATICS */
806 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
808 /* CUBIC SPLINE TABLE DISPERSION */
809 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
810 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
811 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
812 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
813 _MM_TRANSPOSE4_PS(Y,F,G,H);
814 Heps = _mm_mul_ps(vfeps,H);
815 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
816 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
817 fvdw6 = _mm_mul_ps(c6_00,FF);
819 /* CUBIC SPLINE TABLE REPULSION */
820 vfitab = _mm_add_epi32(vfitab,ifour);
821 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
822 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
823 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
824 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
825 _MM_TRANSPOSE4_PS(Y,F,G,H);
826 Heps = _mm_mul_ps(vfeps,H);
827 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
828 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
829 fvdw12 = _mm_mul_ps(c12_00,FF);
830 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
832 fscal = _mm_add_ps(felec,fvdw);
834 /* Calculate temporary vectorial force */
835 tx = _mm_mul_ps(fscal,dx00);
836 ty = _mm_mul_ps(fscal,dy00);
837 tz = _mm_mul_ps(fscal,dz00);
839 /* Update vectorial force */
840 fix0 = _mm_add_ps(fix0,tx);
841 fiy0 = _mm_add_ps(fiy0,ty);
842 fiz0 = _mm_add_ps(fiz0,tz);
844 fjptrA = f+j_coord_offsetA;
845 fjptrB = f+j_coord_offsetB;
846 fjptrC = f+j_coord_offsetC;
847 fjptrD = f+j_coord_offsetD;
848 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
850 /**************************
851 * CALCULATE INTERACTIONS *
852 **************************/
854 /* Compute parameters for interactions between i and j atoms */
855 qq10 = _mm_mul_ps(iq1,jq0);
857 /* REACTION-FIELD ELECTROSTATICS */
858 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
862 /* Calculate temporary vectorial force */
863 tx = _mm_mul_ps(fscal,dx10);
864 ty = _mm_mul_ps(fscal,dy10);
865 tz = _mm_mul_ps(fscal,dz10);
867 /* Update vectorial force */
868 fix1 = _mm_add_ps(fix1,tx);
869 fiy1 = _mm_add_ps(fiy1,ty);
870 fiz1 = _mm_add_ps(fiz1,tz);
872 fjptrA = f+j_coord_offsetA;
873 fjptrB = f+j_coord_offsetB;
874 fjptrC = f+j_coord_offsetC;
875 fjptrD = f+j_coord_offsetD;
876 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
878 /**************************
879 * CALCULATE INTERACTIONS *
880 **************************/
882 /* Compute parameters for interactions between i and j atoms */
883 qq20 = _mm_mul_ps(iq2,jq0);
885 /* REACTION-FIELD ELECTROSTATICS */
886 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
890 /* Calculate temporary vectorial force */
891 tx = _mm_mul_ps(fscal,dx20);
892 ty = _mm_mul_ps(fscal,dy20);
893 tz = _mm_mul_ps(fscal,dz20);
895 /* Update vectorial force */
896 fix2 = _mm_add_ps(fix2,tx);
897 fiy2 = _mm_add_ps(fiy2,ty);
898 fiz2 = _mm_add_ps(fiz2,tz);
900 fjptrA = f+j_coord_offsetA;
901 fjptrB = f+j_coord_offsetB;
902 fjptrC = f+j_coord_offsetC;
903 fjptrD = f+j_coord_offsetD;
904 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
906 /* Inner loop uses 108 flops */
912 /* Get j neighbor index, and coordinate index */
913 jnrlistA = jjnr[jidx];
914 jnrlistB = jjnr[jidx+1];
915 jnrlistC = jjnr[jidx+2];
916 jnrlistD = jjnr[jidx+3];
917 /* Sign of each element will be negative for non-real atoms.
918 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
919 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
921 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
922 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
923 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
924 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
925 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
926 j_coord_offsetA = DIM*jnrA;
927 j_coord_offsetB = DIM*jnrB;
928 j_coord_offsetC = DIM*jnrC;
929 j_coord_offsetD = DIM*jnrD;
931 /* load j atom coordinates */
932 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
933 x+j_coord_offsetC,x+j_coord_offsetD,
936 /* Calculate displacement vector */
937 dx00 = _mm_sub_ps(ix0,jx0);
938 dy00 = _mm_sub_ps(iy0,jy0);
939 dz00 = _mm_sub_ps(iz0,jz0);
940 dx10 = _mm_sub_ps(ix1,jx0);
941 dy10 = _mm_sub_ps(iy1,jy0);
942 dz10 = _mm_sub_ps(iz1,jz0);
943 dx20 = _mm_sub_ps(ix2,jx0);
944 dy20 = _mm_sub_ps(iy2,jy0);
945 dz20 = _mm_sub_ps(iz2,jz0);
947 /* Calculate squared distance and things based on it */
948 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
949 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
950 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
952 rinv00 = gmx_mm_invsqrt_ps(rsq00);
953 rinv10 = gmx_mm_invsqrt_ps(rsq10);
954 rinv20 = gmx_mm_invsqrt_ps(rsq20);
956 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
957 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
958 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
960 /* Load parameters for j particles */
961 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
962 charge+jnrC+0,charge+jnrD+0);
963 vdwjidx0A = 2*vdwtype[jnrA+0];
964 vdwjidx0B = 2*vdwtype[jnrB+0];
965 vdwjidx0C = 2*vdwtype[jnrC+0];
966 vdwjidx0D = 2*vdwtype[jnrD+0];
968 /**************************
969 * CALCULATE INTERACTIONS *
970 **************************/
972 r00 = _mm_mul_ps(rsq00,rinv00);
973 r00 = _mm_andnot_ps(dummy_mask,r00);
975 /* Compute parameters for interactions between i and j atoms */
976 qq00 = _mm_mul_ps(iq0,jq0);
977 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
978 vdwparam+vdwioffset0+vdwjidx0B,
979 vdwparam+vdwioffset0+vdwjidx0C,
980 vdwparam+vdwioffset0+vdwjidx0D,
983 /* Calculate table index by multiplying r with table scale and truncate to integer */
984 rt = _mm_mul_ps(r00,vftabscale);
985 vfitab = _mm_cvttps_epi32(rt);
986 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
987 vfitab = _mm_slli_epi32(vfitab,3);
989 /* REACTION-FIELD ELECTROSTATICS */
990 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
992 /* CUBIC SPLINE TABLE DISPERSION */
993 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
994 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
995 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
996 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
997 _MM_TRANSPOSE4_PS(Y,F,G,H);
998 Heps = _mm_mul_ps(vfeps,H);
999 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1000 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1001 fvdw6 = _mm_mul_ps(c6_00,FF);
1003 /* CUBIC SPLINE TABLE REPULSION */
1004 vfitab = _mm_add_epi32(vfitab,ifour);
1005 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1006 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1007 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1008 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1009 _MM_TRANSPOSE4_PS(Y,F,G,H);
1010 Heps = _mm_mul_ps(vfeps,H);
1011 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1012 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1013 fvdw12 = _mm_mul_ps(c12_00,FF);
1014 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1016 fscal = _mm_add_ps(felec,fvdw);
1018 fscal = _mm_andnot_ps(dummy_mask,fscal);
1020 /* Calculate temporary vectorial force */
1021 tx = _mm_mul_ps(fscal,dx00);
1022 ty = _mm_mul_ps(fscal,dy00);
1023 tz = _mm_mul_ps(fscal,dz00);
1025 /* Update vectorial force */
1026 fix0 = _mm_add_ps(fix0,tx);
1027 fiy0 = _mm_add_ps(fiy0,ty);
1028 fiz0 = _mm_add_ps(fiz0,tz);
1030 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1031 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1032 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1033 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1034 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1036 /**************************
1037 * CALCULATE INTERACTIONS *
1038 **************************/
1040 /* Compute parameters for interactions between i and j atoms */
1041 qq10 = _mm_mul_ps(iq1,jq0);
1043 /* REACTION-FIELD ELECTROSTATICS */
1044 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1048 fscal = _mm_andnot_ps(dummy_mask,fscal);
1050 /* Calculate temporary vectorial force */
1051 tx = _mm_mul_ps(fscal,dx10);
1052 ty = _mm_mul_ps(fscal,dy10);
1053 tz = _mm_mul_ps(fscal,dz10);
1055 /* Update vectorial force */
1056 fix1 = _mm_add_ps(fix1,tx);
1057 fiy1 = _mm_add_ps(fiy1,ty);
1058 fiz1 = _mm_add_ps(fiz1,tz);
1060 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1061 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1062 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1063 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1064 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1066 /**************************
1067 * CALCULATE INTERACTIONS *
1068 **************************/
1070 /* Compute parameters for interactions between i and j atoms */
1071 qq20 = _mm_mul_ps(iq2,jq0);
1073 /* REACTION-FIELD ELECTROSTATICS */
1074 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1078 fscal = _mm_andnot_ps(dummy_mask,fscal);
1080 /* Calculate temporary vectorial force */
1081 tx = _mm_mul_ps(fscal,dx20);
1082 ty = _mm_mul_ps(fscal,dy20);
1083 tz = _mm_mul_ps(fscal,dz20);
1085 /* Update vectorial force */
1086 fix2 = _mm_add_ps(fix2,tx);
1087 fiy2 = _mm_add_ps(fiy2,ty);
1088 fiz2 = _mm_add_ps(fiz2,tz);
1090 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1091 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1092 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1093 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1094 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1096 /* Inner loop uses 109 flops */
1099 /* End of innermost loop */
1101 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1102 f+i_coord_offset,fshift+i_shift_offset);
1104 /* Increment number of inner iterations */
1105 inneriter += j_index_end - j_index_start;
1107 /* Outer loop uses 18 flops */
1110 /* Increment number of outer iterations */
1113 /* Update outer/inner flops */
1115 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*109);