2 * Note: this file was generated by the Gromacs avx_128_fma_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_avx_128_fma_single.h"
34 #include "kernelutil_x86_avx_128_fma_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4P1_VF_avx_128_fma_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRF_VdwCSTab_GeomW4P1_VF_avx_128_fma_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 AVX_128, 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 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;
76 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
77 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
78 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
79 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
80 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
81 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
82 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
83 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
86 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
89 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
90 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
92 __m128i ifour = _mm_set1_epi32(4);
93 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
95 __m128 dummy_mask,cutoff_mask;
96 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
97 __m128 one = _mm_set1_ps(1.0);
98 __m128 two = _mm_set1_ps(2.0);
104 jindex = nlist->jindex;
106 shiftidx = nlist->shift;
108 shiftvec = fr->shift_vec[0];
109 fshift = fr->fshift[0];
110 facel = _mm_set1_ps(fr->epsfac);
111 charge = mdatoms->chargeA;
112 krf = _mm_set1_ps(fr->ic->k_rf);
113 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
114 crf = _mm_set1_ps(fr->ic->c_rf);
115 nvdwtype = fr->ntype;
117 vdwtype = mdatoms->typeA;
119 vftab = kernel_data->table_vdw->data;
120 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
122 /* Setup water-specific parameters */
123 inr = nlist->iinr[0];
124 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
125 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
126 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
127 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
129 /* Avoid stupid compiler warnings */
130 jnrA = jnrB = jnrC = jnrD = 0;
139 for(iidx=0;iidx<4*DIM;iidx++)
144 /* Start outer loop over neighborlists */
145 for(iidx=0; iidx<nri; iidx++)
147 /* Load shift vector for this list */
148 i_shift_offset = DIM*shiftidx[iidx];
150 /* Load limits for loop over neighbors */
151 j_index_start = jindex[iidx];
152 j_index_end = jindex[iidx+1];
154 /* Get outer coordinate index */
156 i_coord_offset = DIM*inr;
158 /* Load i particle coords and add shift vector */
159 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
160 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
162 fix0 = _mm_setzero_ps();
163 fiy0 = _mm_setzero_ps();
164 fiz0 = _mm_setzero_ps();
165 fix1 = _mm_setzero_ps();
166 fiy1 = _mm_setzero_ps();
167 fiz1 = _mm_setzero_ps();
168 fix2 = _mm_setzero_ps();
169 fiy2 = _mm_setzero_ps();
170 fiz2 = _mm_setzero_ps();
171 fix3 = _mm_setzero_ps();
172 fiy3 = _mm_setzero_ps();
173 fiz3 = _mm_setzero_ps();
175 /* Reset potential sums */
176 velecsum = _mm_setzero_ps();
177 vvdwsum = _mm_setzero_ps();
179 /* Start inner kernel loop */
180 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
183 /* Get j neighbor index, and coordinate index */
188 j_coord_offsetA = DIM*jnrA;
189 j_coord_offsetB = DIM*jnrB;
190 j_coord_offsetC = DIM*jnrC;
191 j_coord_offsetD = DIM*jnrD;
193 /* load j atom coordinates */
194 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
195 x+j_coord_offsetC,x+j_coord_offsetD,
198 /* Calculate displacement vector */
199 dx00 = _mm_sub_ps(ix0,jx0);
200 dy00 = _mm_sub_ps(iy0,jy0);
201 dz00 = _mm_sub_ps(iz0,jz0);
202 dx10 = _mm_sub_ps(ix1,jx0);
203 dy10 = _mm_sub_ps(iy1,jy0);
204 dz10 = _mm_sub_ps(iz1,jz0);
205 dx20 = _mm_sub_ps(ix2,jx0);
206 dy20 = _mm_sub_ps(iy2,jy0);
207 dz20 = _mm_sub_ps(iz2,jz0);
208 dx30 = _mm_sub_ps(ix3,jx0);
209 dy30 = _mm_sub_ps(iy3,jy0);
210 dz30 = _mm_sub_ps(iz3,jz0);
212 /* Calculate squared distance and things based on it */
213 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
214 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
215 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
216 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
218 rinv00 = gmx_mm_invsqrt_ps(rsq00);
219 rinv10 = gmx_mm_invsqrt_ps(rsq10);
220 rinv20 = gmx_mm_invsqrt_ps(rsq20);
221 rinv30 = gmx_mm_invsqrt_ps(rsq30);
223 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
224 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
225 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
227 /* Load parameters for j particles */
228 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
229 charge+jnrC+0,charge+jnrD+0);
230 vdwjidx0A = 2*vdwtype[jnrA+0];
231 vdwjidx0B = 2*vdwtype[jnrB+0];
232 vdwjidx0C = 2*vdwtype[jnrC+0];
233 vdwjidx0D = 2*vdwtype[jnrD+0];
235 fjx0 = _mm_setzero_ps();
236 fjy0 = _mm_setzero_ps();
237 fjz0 = _mm_setzero_ps();
239 /**************************
240 * CALCULATE INTERACTIONS *
241 **************************/
243 r00 = _mm_mul_ps(rsq00,rinv00);
245 /* Compute parameters for interactions between i and j atoms */
246 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
247 vdwparam+vdwioffset0+vdwjidx0B,
248 vdwparam+vdwioffset0+vdwjidx0C,
249 vdwparam+vdwioffset0+vdwjidx0D,
252 /* Calculate table index by multiplying r with table scale and truncate to integer */
253 rt = _mm_mul_ps(r00,vftabscale);
254 vfitab = _mm_cvttps_epi32(rt);
256 vfeps = _mm_frcz_ps(rt);
258 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
260 twovfeps = _mm_add_ps(vfeps,vfeps);
261 vfitab = _mm_slli_epi32(vfitab,3);
263 /* CUBIC SPLINE TABLE DISPERSION */
264 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
265 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
266 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
267 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
268 _MM_TRANSPOSE4_PS(Y,F,G,H);
269 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
270 VV = _mm_macc_ps(vfeps,Fp,Y);
271 vvdw6 = _mm_mul_ps(c6_00,VV);
272 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
273 fvdw6 = _mm_mul_ps(c6_00,FF);
275 /* CUBIC SPLINE TABLE REPULSION */
276 vfitab = _mm_add_epi32(vfitab,ifour);
277 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
278 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
279 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
280 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
281 _MM_TRANSPOSE4_PS(Y,F,G,H);
282 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
283 VV = _mm_macc_ps(vfeps,Fp,Y);
284 vvdw12 = _mm_mul_ps(c12_00,VV);
285 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
286 fvdw12 = _mm_mul_ps(c12_00,FF);
287 vvdw = _mm_add_ps(vvdw12,vvdw6);
288 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
290 /* Update potential sum for this i atom from the interaction with this j atom. */
291 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
295 /* Update vectorial force */
296 fix0 = _mm_macc_ps(dx00,fscal,fix0);
297 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
298 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
300 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
301 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
302 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
304 /**************************
305 * CALCULATE INTERACTIONS *
306 **************************/
308 /* Compute parameters for interactions between i and j atoms */
309 qq10 = _mm_mul_ps(iq1,jq0);
311 /* REACTION-FIELD ELECTROSTATICS */
312 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
313 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
315 /* Update potential sum for this i atom from the interaction with this j atom. */
316 velecsum = _mm_add_ps(velecsum,velec);
320 /* Update vectorial force */
321 fix1 = _mm_macc_ps(dx10,fscal,fix1);
322 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
323 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
325 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
326 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
327 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
329 /**************************
330 * CALCULATE INTERACTIONS *
331 **************************/
333 /* Compute parameters for interactions between i and j atoms */
334 qq20 = _mm_mul_ps(iq2,jq0);
336 /* REACTION-FIELD ELECTROSTATICS */
337 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
338 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
340 /* Update potential sum for this i atom from the interaction with this j atom. */
341 velecsum = _mm_add_ps(velecsum,velec);
345 /* Update vectorial force */
346 fix2 = _mm_macc_ps(dx20,fscal,fix2);
347 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
348 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
350 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
351 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
352 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
354 /**************************
355 * CALCULATE INTERACTIONS *
356 **************************/
358 /* Compute parameters for interactions between i and j atoms */
359 qq30 = _mm_mul_ps(iq3,jq0);
361 /* REACTION-FIELD ELECTROSTATICS */
362 velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_macc_ps(krf,rsq30,rinv30),crf));
363 felec = _mm_mul_ps(qq30,_mm_msub_ps(rinv30,rinvsq30,krf2));
365 /* Update potential sum for this i atom from the interaction with this j atom. */
366 velecsum = _mm_add_ps(velecsum,velec);
370 /* Update vectorial force */
371 fix3 = _mm_macc_ps(dx30,fscal,fix3);
372 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
373 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
375 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
376 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
377 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
379 fjptrA = f+j_coord_offsetA;
380 fjptrB = f+j_coord_offsetB;
381 fjptrC = f+j_coord_offsetC;
382 fjptrD = f+j_coord_offsetD;
384 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
386 /* Inner loop uses 164 flops */
392 /* Get j neighbor index, and coordinate index */
393 jnrlistA = jjnr[jidx];
394 jnrlistB = jjnr[jidx+1];
395 jnrlistC = jjnr[jidx+2];
396 jnrlistD = jjnr[jidx+3];
397 /* Sign of each element will be negative for non-real atoms.
398 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
399 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
401 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
402 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
403 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
404 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
405 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
406 j_coord_offsetA = DIM*jnrA;
407 j_coord_offsetB = DIM*jnrB;
408 j_coord_offsetC = DIM*jnrC;
409 j_coord_offsetD = DIM*jnrD;
411 /* load j atom coordinates */
412 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
413 x+j_coord_offsetC,x+j_coord_offsetD,
416 /* Calculate displacement vector */
417 dx00 = _mm_sub_ps(ix0,jx0);
418 dy00 = _mm_sub_ps(iy0,jy0);
419 dz00 = _mm_sub_ps(iz0,jz0);
420 dx10 = _mm_sub_ps(ix1,jx0);
421 dy10 = _mm_sub_ps(iy1,jy0);
422 dz10 = _mm_sub_ps(iz1,jz0);
423 dx20 = _mm_sub_ps(ix2,jx0);
424 dy20 = _mm_sub_ps(iy2,jy0);
425 dz20 = _mm_sub_ps(iz2,jz0);
426 dx30 = _mm_sub_ps(ix3,jx0);
427 dy30 = _mm_sub_ps(iy3,jy0);
428 dz30 = _mm_sub_ps(iz3,jz0);
430 /* Calculate squared distance and things based on it */
431 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
432 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
433 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
434 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
436 rinv00 = gmx_mm_invsqrt_ps(rsq00);
437 rinv10 = gmx_mm_invsqrt_ps(rsq10);
438 rinv20 = gmx_mm_invsqrt_ps(rsq20);
439 rinv30 = gmx_mm_invsqrt_ps(rsq30);
441 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
442 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
443 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
445 /* Load parameters for j particles */
446 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
447 charge+jnrC+0,charge+jnrD+0);
448 vdwjidx0A = 2*vdwtype[jnrA+0];
449 vdwjidx0B = 2*vdwtype[jnrB+0];
450 vdwjidx0C = 2*vdwtype[jnrC+0];
451 vdwjidx0D = 2*vdwtype[jnrD+0];
453 fjx0 = _mm_setzero_ps();
454 fjy0 = _mm_setzero_ps();
455 fjz0 = _mm_setzero_ps();
457 /**************************
458 * CALCULATE INTERACTIONS *
459 **************************/
461 r00 = _mm_mul_ps(rsq00,rinv00);
462 r00 = _mm_andnot_ps(dummy_mask,r00);
464 /* Compute parameters for interactions between i and j atoms */
465 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
466 vdwparam+vdwioffset0+vdwjidx0B,
467 vdwparam+vdwioffset0+vdwjidx0C,
468 vdwparam+vdwioffset0+vdwjidx0D,
471 /* Calculate table index by multiplying r with table scale and truncate to integer */
472 rt = _mm_mul_ps(r00,vftabscale);
473 vfitab = _mm_cvttps_epi32(rt);
475 vfeps = _mm_frcz_ps(rt);
477 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
479 twovfeps = _mm_add_ps(vfeps,vfeps);
480 vfitab = _mm_slli_epi32(vfitab,3);
482 /* CUBIC SPLINE TABLE DISPERSION */
483 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
484 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
485 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
486 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
487 _MM_TRANSPOSE4_PS(Y,F,G,H);
488 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
489 VV = _mm_macc_ps(vfeps,Fp,Y);
490 vvdw6 = _mm_mul_ps(c6_00,VV);
491 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
492 fvdw6 = _mm_mul_ps(c6_00,FF);
494 /* CUBIC SPLINE TABLE REPULSION */
495 vfitab = _mm_add_epi32(vfitab,ifour);
496 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
497 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
498 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
499 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
500 _MM_TRANSPOSE4_PS(Y,F,G,H);
501 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
502 VV = _mm_macc_ps(vfeps,Fp,Y);
503 vvdw12 = _mm_mul_ps(c12_00,VV);
504 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
505 fvdw12 = _mm_mul_ps(c12_00,FF);
506 vvdw = _mm_add_ps(vvdw12,vvdw6);
507 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
509 /* Update potential sum for this i atom from the interaction with this j atom. */
510 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
511 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
515 fscal = _mm_andnot_ps(dummy_mask,fscal);
517 /* Update vectorial force */
518 fix0 = _mm_macc_ps(dx00,fscal,fix0);
519 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
520 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
522 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
523 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
524 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
526 /**************************
527 * CALCULATE INTERACTIONS *
528 **************************/
530 /* Compute parameters for interactions between i and j atoms */
531 qq10 = _mm_mul_ps(iq1,jq0);
533 /* REACTION-FIELD ELECTROSTATICS */
534 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
535 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
537 /* Update potential sum for this i atom from the interaction with this j atom. */
538 velec = _mm_andnot_ps(dummy_mask,velec);
539 velecsum = _mm_add_ps(velecsum,velec);
543 fscal = _mm_andnot_ps(dummy_mask,fscal);
545 /* Update vectorial force */
546 fix1 = _mm_macc_ps(dx10,fscal,fix1);
547 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
548 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
550 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
551 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
552 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
554 /**************************
555 * CALCULATE INTERACTIONS *
556 **************************/
558 /* Compute parameters for interactions between i and j atoms */
559 qq20 = _mm_mul_ps(iq2,jq0);
561 /* REACTION-FIELD ELECTROSTATICS */
562 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
563 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
565 /* Update potential sum for this i atom from the interaction with this j atom. */
566 velec = _mm_andnot_ps(dummy_mask,velec);
567 velecsum = _mm_add_ps(velecsum,velec);
571 fscal = _mm_andnot_ps(dummy_mask,fscal);
573 /* Update vectorial force */
574 fix2 = _mm_macc_ps(dx20,fscal,fix2);
575 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
576 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
578 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
579 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
580 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
582 /**************************
583 * CALCULATE INTERACTIONS *
584 **************************/
586 /* Compute parameters for interactions between i and j atoms */
587 qq30 = _mm_mul_ps(iq3,jq0);
589 /* REACTION-FIELD ELECTROSTATICS */
590 velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_macc_ps(krf,rsq30,rinv30),crf));
591 felec = _mm_mul_ps(qq30,_mm_msub_ps(rinv30,rinvsq30,krf2));
593 /* Update potential sum for this i atom from the interaction with this j atom. */
594 velec = _mm_andnot_ps(dummy_mask,velec);
595 velecsum = _mm_add_ps(velecsum,velec);
599 fscal = _mm_andnot_ps(dummy_mask,fscal);
601 /* Update vectorial force */
602 fix3 = _mm_macc_ps(dx30,fscal,fix3);
603 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
604 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
606 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
607 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
608 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
610 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
611 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
612 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
613 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
615 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
617 /* Inner loop uses 165 flops */
620 /* End of innermost loop */
622 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
623 f+i_coord_offset,fshift+i_shift_offset);
626 /* Update potential energies */
627 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
628 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
630 /* Increment number of inner iterations */
631 inneriter += j_index_end - j_index_start;
633 /* Outer loop uses 26 flops */
636 /* Increment number of outer iterations */
639 /* Update outer/inner flops */
641 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*165);
644 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_avx_128_fma_single
645 * Electrostatics interaction: ReactionField
646 * VdW interaction: CubicSplineTable
647 * Geometry: Water4-Particle
648 * Calculate force/pot: Force
651 nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_avx_128_fma_single
652 (t_nblist * gmx_restrict nlist,
653 rvec * gmx_restrict xx,
654 rvec * gmx_restrict ff,
655 t_forcerec * gmx_restrict fr,
656 t_mdatoms * gmx_restrict mdatoms,
657 nb_kernel_data_t * gmx_restrict kernel_data,
658 t_nrnb * gmx_restrict nrnb)
660 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
661 * just 0 for non-waters.
662 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
663 * jnr indices corresponding to data put in the four positions in the SIMD register.
665 int i_shift_offset,i_coord_offset,outeriter,inneriter;
666 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
667 int jnrA,jnrB,jnrC,jnrD;
668 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
669 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
670 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
672 real *shiftvec,*fshift,*x,*f;
673 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
675 __m128 fscal,rcutoff,rcutoff2,jidxall;
677 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
679 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
681 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
683 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
684 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
685 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
686 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
687 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
688 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
689 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
690 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
693 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
696 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
697 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
699 __m128i ifour = _mm_set1_epi32(4);
700 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
702 __m128 dummy_mask,cutoff_mask;
703 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
704 __m128 one = _mm_set1_ps(1.0);
705 __m128 two = _mm_set1_ps(2.0);
711 jindex = nlist->jindex;
713 shiftidx = nlist->shift;
715 shiftvec = fr->shift_vec[0];
716 fshift = fr->fshift[0];
717 facel = _mm_set1_ps(fr->epsfac);
718 charge = mdatoms->chargeA;
719 krf = _mm_set1_ps(fr->ic->k_rf);
720 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
721 crf = _mm_set1_ps(fr->ic->c_rf);
722 nvdwtype = fr->ntype;
724 vdwtype = mdatoms->typeA;
726 vftab = kernel_data->table_vdw->data;
727 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
729 /* Setup water-specific parameters */
730 inr = nlist->iinr[0];
731 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
732 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
733 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
734 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
736 /* Avoid stupid compiler warnings */
737 jnrA = jnrB = jnrC = jnrD = 0;
746 for(iidx=0;iidx<4*DIM;iidx++)
751 /* Start outer loop over neighborlists */
752 for(iidx=0; iidx<nri; iidx++)
754 /* Load shift vector for this list */
755 i_shift_offset = DIM*shiftidx[iidx];
757 /* Load limits for loop over neighbors */
758 j_index_start = jindex[iidx];
759 j_index_end = jindex[iidx+1];
761 /* Get outer coordinate index */
763 i_coord_offset = DIM*inr;
765 /* Load i particle coords and add shift vector */
766 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
767 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
769 fix0 = _mm_setzero_ps();
770 fiy0 = _mm_setzero_ps();
771 fiz0 = _mm_setzero_ps();
772 fix1 = _mm_setzero_ps();
773 fiy1 = _mm_setzero_ps();
774 fiz1 = _mm_setzero_ps();
775 fix2 = _mm_setzero_ps();
776 fiy2 = _mm_setzero_ps();
777 fiz2 = _mm_setzero_ps();
778 fix3 = _mm_setzero_ps();
779 fiy3 = _mm_setzero_ps();
780 fiz3 = _mm_setzero_ps();
782 /* Start inner kernel loop */
783 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
786 /* Get j neighbor index, and coordinate index */
791 j_coord_offsetA = DIM*jnrA;
792 j_coord_offsetB = DIM*jnrB;
793 j_coord_offsetC = DIM*jnrC;
794 j_coord_offsetD = DIM*jnrD;
796 /* load j atom coordinates */
797 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
798 x+j_coord_offsetC,x+j_coord_offsetD,
801 /* Calculate displacement vector */
802 dx00 = _mm_sub_ps(ix0,jx0);
803 dy00 = _mm_sub_ps(iy0,jy0);
804 dz00 = _mm_sub_ps(iz0,jz0);
805 dx10 = _mm_sub_ps(ix1,jx0);
806 dy10 = _mm_sub_ps(iy1,jy0);
807 dz10 = _mm_sub_ps(iz1,jz0);
808 dx20 = _mm_sub_ps(ix2,jx0);
809 dy20 = _mm_sub_ps(iy2,jy0);
810 dz20 = _mm_sub_ps(iz2,jz0);
811 dx30 = _mm_sub_ps(ix3,jx0);
812 dy30 = _mm_sub_ps(iy3,jy0);
813 dz30 = _mm_sub_ps(iz3,jz0);
815 /* Calculate squared distance and things based on it */
816 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
817 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
818 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
819 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
821 rinv00 = gmx_mm_invsqrt_ps(rsq00);
822 rinv10 = gmx_mm_invsqrt_ps(rsq10);
823 rinv20 = gmx_mm_invsqrt_ps(rsq20);
824 rinv30 = gmx_mm_invsqrt_ps(rsq30);
826 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
827 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
828 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
830 /* Load parameters for j particles */
831 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
832 charge+jnrC+0,charge+jnrD+0);
833 vdwjidx0A = 2*vdwtype[jnrA+0];
834 vdwjidx0B = 2*vdwtype[jnrB+0];
835 vdwjidx0C = 2*vdwtype[jnrC+0];
836 vdwjidx0D = 2*vdwtype[jnrD+0];
838 fjx0 = _mm_setzero_ps();
839 fjy0 = _mm_setzero_ps();
840 fjz0 = _mm_setzero_ps();
842 /**************************
843 * CALCULATE INTERACTIONS *
844 **************************/
846 r00 = _mm_mul_ps(rsq00,rinv00);
848 /* Compute parameters for interactions between i and j atoms */
849 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
850 vdwparam+vdwioffset0+vdwjidx0B,
851 vdwparam+vdwioffset0+vdwjidx0C,
852 vdwparam+vdwioffset0+vdwjidx0D,
855 /* Calculate table index by multiplying r with table scale and truncate to integer */
856 rt = _mm_mul_ps(r00,vftabscale);
857 vfitab = _mm_cvttps_epi32(rt);
859 vfeps = _mm_frcz_ps(rt);
861 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
863 twovfeps = _mm_add_ps(vfeps,vfeps);
864 vfitab = _mm_slli_epi32(vfitab,3);
866 /* CUBIC SPLINE TABLE DISPERSION */
867 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
868 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
869 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
870 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
871 _MM_TRANSPOSE4_PS(Y,F,G,H);
872 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
873 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
874 fvdw6 = _mm_mul_ps(c6_00,FF);
876 /* CUBIC SPLINE TABLE REPULSION */
877 vfitab = _mm_add_epi32(vfitab,ifour);
878 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
879 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
880 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
881 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
882 _MM_TRANSPOSE4_PS(Y,F,G,H);
883 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
884 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
885 fvdw12 = _mm_mul_ps(c12_00,FF);
886 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
890 /* Update vectorial force */
891 fix0 = _mm_macc_ps(dx00,fscal,fix0);
892 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
893 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
895 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
896 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
897 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
899 /**************************
900 * CALCULATE INTERACTIONS *
901 **************************/
903 /* Compute parameters for interactions between i and j atoms */
904 qq10 = _mm_mul_ps(iq1,jq0);
906 /* REACTION-FIELD ELECTROSTATICS */
907 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
911 /* Update vectorial force */
912 fix1 = _mm_macc_ps(dx10,fscal,fix1);
913 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
914 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
916 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
917 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
918 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
920 /**************************
921 * CALCULATE INTERACTIONS *
922 **************************/
924 /* Compute parameters for interactions between i and j atoms */
925 qq20 = _mm_mul_ps(iq2,jq0);
927 /* REACTION-FIELD ELECTROSTATICS */
928 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
932 /* Update vectorial force */
933 fix2 = _mm_macc_ps(dx20,fscal,fix2);
934 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
935 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
937 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
938 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
939 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
941 /**************************
942 * CALCULATE INTERACTIONS *
943 **************************/
945 /* Compute parameters for interactions between i and j atoms */
946 qq30 = _mm_mul_ps(iq3,jq0);
948 /* REACTION-FIELD ELECTROSTATICS */
949 felec = _mm_mul_ps(qq30,_mm_msub_ps(rinv30,rinvsq30,krf2));
953 /* Update vectorial force */
954 fix3 = _mm_macc_ps(dx30,fscal,fix3);
955 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
956 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
958 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
959 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
960 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
962 fjptrA = f+j_coord_offsetA;
963 fjptrB = f+j_coord_offsetB;
964 fjptrC = f+j_coord_offsetC;
965 fjptrD = f+j_coord_offsetD;
967 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
969 /* Inner loop uses 141 flops */
975 /* Get j neighbor index, and coordinate index */
976 jnrlistA = jjnr[jidx];
977 jnrlistB = jjnr[jidx+1];
978 jnrlistC = jjnr[jidx+2];
979 jnrlistD = jjnr[jidx+3];
980 /* Sign of each element will be negative for non-real atoms.
981 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
982 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
984 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
985 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
986 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
987 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
988 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
989 j_coord_offsetA = DIM*jnrA;
990 j_coord_offsetB = DIM*jnrB;
991 j_coord_offsetC = DIM*jnrC;
992 j_coord_offsetD = DIM*jnrD;
994 /* load j atom coordinates */
995 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
996 x+j_coord_offsetC,x+j_coord_offsetD,
999 /* Calculate displacement vector */
1000 dx00 = _mm_sub_ps(ix0,jx0);
1001 dy00 = _mm_sub_ps(iy0,jy0);
1002 dz00 = _mm_sub_ps(iz0,jz0);
1003 dx10 = _mm_sub_ps(ix1,jx0);
1004 dy10 = _mm_sub_ps(iy1,jy0);
1005 dz10 = _mm_sub_ps(iz1,jz0);
1006 dx20 = _mm_sub_ps(ix2,jx0);
1007 dy20 = _mm_sub_ps(iy2,jy0);
1008 dz20 = _mm_sub_ps(iz2,jz0);
1009 dx30 = _mm_sub_ps(ix3,jx0);
1010 dy30 = _mm_sub_ps(iy3,jy0);
1011 dz30 = _mm_sub_ps(iz3,jz0);
1013 /* Calculate squared distance and things based on it */
1014 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1015 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1016 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1017 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1019 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1020 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1021 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1022 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1024 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1025 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1026 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
1028 /* Load parameters for j particles */
1029 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1030 charge+jnrC+0,charge+jnrD+0);
1031 vdwjidx0A = 2*vdwtype[jnrA+0];
1032 vdwjidx0B = 2*vdwtype[jnrB+0];
1033 vdwjidx0C = 2*vdwtype[jnrC+0];
1034 vdwjidx0D = 2*vdwtype[jnrD+0];
1036 fjx0 = _mm_setzero_ps();
1037 fjy0 = _mm_setzero_ps();
1038 fjz0 = _mm_setzero_ps();
1040 /**************************
1041 * CALCULATE INTERACTIONS *
1042 **************************/
1044 r00 = _mm_mul_ps(rsq00,rinv00);
1045 r00 = _mm_andnot_ps(dummy_mask,r00);
1047 /* Compute parameters for interactions between i and j atoms */
1048 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1049 vdwparam+vdwioffset0+vdwjidx0B,
1050 vdwparam+vdwioffset0+vdwjidx0C,
1051 vdwparam+vdwioffset0+vdwjidx0D,
1054 /* Calculate table index by multiplying r with table scale and truncate to integer */
1055 rt = _mm_mul_ps(r00,vftabscale);
1056 vfitab = _mm_cvttps_epi32(rt);
1058 vfeps = _mm_frcz_ps(rt);
1060 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1062 twovfeps = _mm_add_ps(vfeps,vfeps);
1063 vfitab = _mm_slli_epi32(vfitab,3);
1065 /* CUBIC SPLINE TABLE DISPERSION */
1066 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1067 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1068 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1069 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1070 _MM_TRANSPOSE4_PS(Y,F,G,H);
1071 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1072 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1073 fvdw6 = _mm_mul_ps(c6_00,FF);
1075 /* CUBIC SPLINE TABLE REPULSION */
1076 vfitab = _mm_add_epi32(vfitab,ifour);
1077 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1078 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1079 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1080 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1081 _MM_TRANSPOSE4_PS(Y,F,G,H);
1082 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1083 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1084 fvdw12 = _mm_mul_ps(c12_00,FF);
1085 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1089 fscal = _mm_andnot_ps(dummy_mask,fscal);
1091 /* Update vectorial force */
1092 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1093 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1094 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1096 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1097 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1098 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1100 /**************************
1101 * CALCULATE INTERACTIONS *
1102 **************************/
1104 /* Compute parameters for interactions between i and j atoms */
1105 qq10 = _mm_mul_ps(iq1,jq0);
1107 /* REACTION-FIELD ELECTROSTATICS */
1108 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1112 fscal = _mm_andnot_ps(dummy_mask,fscal);
1114 /* Update vectorial force */
1115 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1116 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1117 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1119 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1120 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1121 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1123 /**************************
1124 * CALCULATE INTERACTIONS *
1125 **************************/
1127 /* Compute parameters for interactions between i and j atoms */
1128 qq20 = _mm_mul_ps(iq2,jq0);
1130 /* REACTION-FIELD ELECTROSTATICS */
1131 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1135 fscal = _mm_andnot_ps(dummy_mask,fscal);
1137 /* Update vectorial force */
1138 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1139 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1140 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1142 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1143 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1144 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1146 /**************************
1147 * CALCULATE INTERACTIONS *
1148 **************************/
1150 /* Compute parameters for interactions between i and j atoms */
1151 qq30 = _mm_mul_ps(iq3,jq0);
1153 /* REACTION-FIELD ELECTROSTATICS */
1154 felec = _mm_mul_ps(qq30,_mm_msub_ps(rinv30,rinvsq30,krf2));
1158 fscal = _mm_andnot_ps(dummy_mask,fscal);
1160 /* Update vectorial force */
1161 fix3 = _mm_macc_ps(dx30,fscal,fix3);
1162 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
1163 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
1165 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
1166 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
1167 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
1169 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1170 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1171 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1172 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1174 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1176 /* Inner loop uses 142 flops */
1179 /* End of innermost loop */
1181 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1182 f+i_coord_offset,fshift+i_shift_offset);
1184 /* Increment number of inner iterations */
1185 inneriter += j_index_end - j_index_start;
1187 /* Outer loop uses 24 flops */
1190 /* Increment number of outer iterations */
1193 /* Update outer/inner flops */
1195 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*142);