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_ElecEw_VdwCSTab_GeomW4P1_VF_avx_128_fma_single
38 * Electrostatics interaction: Ewald
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEw_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;
96 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
97 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
99 __m128 dummy_mask,cutoff_mask;
100 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
101 __m128 one = _mm_set1_ps(1.0);
102 __m128 two = _mm_set1_ps(2.0);
108 jindex = nlist->jindex;
110 shiftidx = nlist->shift;
112 shiftvec = fr->shift_vec[0];
113 fshift = fr->fshift[0];
114 facel = _mm_set1_ps(fr->epsfac);
115 charge = mdatoms->chargeA;
116 nvdwtype = fr->ntype;
118 vdwtype = mdatoms->typeA;
120 vftab = kernel_data->table_vdw->data;
121 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
123 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
124 beta = _mm_set1_ps(fr->ic->ewaldcoeff);
125 beta2 = _mm_mul_ps(beta,beta);
126 beta3 = _mm_mul_ps(beta,beta2);
127 ewtab = fr->ic->tabq_coul_FDV0;
128 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
129 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
131 /* Setup water-specific parameters */
132 inr = nlist->iinr[0];
133 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
134 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
135 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
136 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
138 /* Avoid stupid compiler warnings */
139 jnrA = jnrB = jnrC = jnrD = 0;
148 for(iidx=0;iidx<4*DIM;iidx++)
153 /* Start outer loop over neighborlists */
154 for(iidx=0; iidx<nri; iidx++)
156 /* Load shift vector for this list */
157 i_shift_offset = DIM*shiftidx[iidx];
159 /* Load limits for loop over neighbors */
160 j_index_start = jindex[iidx];
161 j_index_end = jindex[iidx+1];
163 /* Get outer coordinate index */
165 i_coord_offset = DIM*inr;
167 /* Load i particle coords and add shift vector */
168 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
169 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
171 fix0 = _mm_setzero_ps();
172 fiy0 = _mm_setzero_ps();
173 fiz0 = _mm_setzero_ps();
174 fix1 = _mm_setzero_ps();
175 fiy1 = _mm_setzero_ps();
176 fiz1 = _mm_setzero_ps();
177 fix2 = _mm_setzero_ps();
178 fiy2 = _mm_setzero_ps();
179 fiz2 = _mm_setzero_ps();
180 fix3 = _mm_setzero_ps();
181 fiy3 = _mm_setzero_ps();
182 fiz3 = _mm_setzero_ps();
184 /* Reset potential sums */
185 velecsum = _mm_setzero_ps();
186 vvdwsum = _mm_setzero_ps();
188 /* Start inner kernel loop */
189 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
192 /* Get j neighbor index, and coordinate index */
197 j_coord_offsetA = DIM*jnrA;
198 j_coord_offsetB = DIM*jnrB;
199 j_coord_offsetC = DIM*jnrC;
200 j_coord_offsetD = DIM*jnrD;
202 /* load j atom coordinates */
203 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
204 x+j_coord_offsetC,x+j_coord_offsetD,
207 /* Calculate displacement vector */
208 dx00 = _mm_sub_ps(ix0,jx0);
209 dy00 = _mm_sub_ps(iy0,jy0);
210 dz00 = _mm_sub_ps(iz0,jz0);
211 dx10 = _mm_sub_ps(ix1,jx0);
212 dy10 = _mm_sub_ps(iy1,jy0);
213 dz10 = _mm_sub_ps(iz1,jz0);
214 dx20 = _mm_sub_ps(ix2,jx0);
215 dy20 = _mm_sub_ps(iy2,jy0);
216 dz20 = _mm_sub_ps(iz2,jz0);
217 dx30 = _mm_sub_ps(ix3,jx0);
218 dy30 = _mm_sub_ps(iy3,jy0);
219 dz30 = _mm_sub_ps(iz3,jz0);
221 /* Calculate squared distance and things based on it */
222 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
223 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
224 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
225 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
227 rinv00 = gmx_mm_invsqrt_ps(rsq00);
228 rinv10 = gmx_mm_invsqrt_ps(rsq10);
229 rinv20 = gmx_mm_invsqrt_ps(rsq20);
230 rinv30 = gmx_mm_invsqrt_ps(rsq30);
232 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
233 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
234 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
236 /* Load parameters for j particles */
237 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
238 charge+jnrC+0,charge+jnrD+0);
239 vdwjidx0A = 2*vdwtype[jnrA+0];
240 vdwjidx0B = 2*vdwtype[jnrB+0];
241 vdwjidx0C = 2*vdwtype[jnrC+0];
242 vdwjidx0D = 2*vdwtype[jnrD+0];
244 fjx0 = _mm_setzero_ps();
245 fjy0 = _mm_setzero_ps();
246 fjz0 = _mm_setzero_ps();
248 /**************************
249 * CALCULATE INTERACTIONS *
250 **************************/
252 r00 = _mm_mul_ps(rsq00,rinv00);
254 /* Compute parameters for interactions between i and j atoms */
255 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
256 vdwparam+vdwioffset0+vdwjidx0B,
257 vdwparam+vdwioffset0+vdwjidx0C,
258 vdwparam+vdwioffset0+vdwjidx0D,
261 /* Calculate table index by multiplying r with table scale and truncate to integer */
262 rt = _mm_mul_ps(r00,vftabscale);
263 vfitab = _mm_cvttps_epi32(rt);
265 vfeps = _mm_frcz_ps(rt);
267 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
269 twovfeps = _mm_add_ps(vfeps,vfeps);
270 vfitab = _mm_slli_epi32(vfitab,3);
272 /* CUBIC SPLINE TABLE DISPERSION */
273 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
274 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
275 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
276 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
277 _MM_TRANSPOSE4_PS(Y,F,G,H);
278 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
279 VV = _mm_macc_ps(vfeps,Fp,Y);
280 vvdw6 = _mm_mul_ps(c6_00,VV);
281 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
282 fvdw6 = _mm_mul_ps(c6_00,FF);
284 /* CUBIC SPLINE TABLE REPULSION */
285 vfitab = _mm_add_epi32(vfitab,ifour);
286 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
287 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
288 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
289 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
290 _MM_TRANSPOSE4_PS(Y,F,G,H);
291 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
292 VV = _mm_macc_ps(vfeps,Fp,Y);
293 vvdw12 = _mm_mul_ps(c12_00,VV);
294 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
295 fvdw12 = _mm_mul_ps(c12_00,FF);
296 vvdw = _mm_add_ps(vvdw12,vvdw6);
297 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
299 /* Update potential sum for this i atom from the interaction with this j atom. */
300 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
304 /* Update vectorial force */
305 fix0 = _mm_macc_ps(dx00,fscal,fix0);
306 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
307 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
309 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
310 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
311 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
313 /**************************
314 * CALCULATE INTERACTIONS *
315 **************************/
317 r10 = _mm_mul_ps(rsq10,rinv10);
319 /* Compute parameters for interactions between i and j atoms */
320 qq10 = _mm_mul_ps(iq1,jq0);
322 /* EWALD ELECTROSTATICS */
324 /* Analytical PME correction */
325 zeta2 = _mm_mul_ps(beta2,rsq10);
326 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
327 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
328 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
329 felec = _mm_mul_ps(qq10,felec);
330 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
331 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
332 velec = _mm_mul_ps(qq10,velec);
334 /* Update potential sum for this i atom from the interaction with this j atom. */
335 velecsum = _mm_add_ps(velecsum,velec);
339 /* Update vectorial force */
340 fix1 = _mm_macc_ps(dx10,fscal,fix1);
341 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
342 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
344 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
345 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
346 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
348 /**************************
349 * CALCULATE INTERACTIONS *
350 **************************/
352 r20 = _mm_mul_ps(rsq20,rinv20);
354 /* Compute parameters for interactions between i and j atoms */
355 qq20 = _mm_mul_ps(iq2,jq0);
357 /* EWALD ELECTROSTATICS */
359 /* Analytical PME correction */
360 zeta2 = _mm_mul_ps(beta2,rsq20);
361 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
362 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
363 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
364 felec = _mm_mul_ps(qq20,felec);
365 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
366 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
367 velec = _mm_mul_ps(qq20,velec);
369 /* Update potential sum for this i atom from the interaction with this j atom. */
370 velecsum = _mm_add_ps(velecsum,velec);
374 /* Update vectorial force */
375 fix2 = _mm_macc_ps(dx20,fscal,fix2);
376 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
377 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
379 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
380 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
381 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
383 /**************************
384 * CALCULATE INTERACTIONS *
385 **************************/
387 r30 = _mm_mul_ps(rsq30,rinv30);
389 /* Compute parameters for interactions between i and j atoms */
390 qq30 = _mm_mul_ps(iq3,jq0);
392 /* EWALD ELECTROSTATICS */
394 /* Analytical PME correction */
395 zeta2 = _mm_mul_ps(beta2,rsq30);
396 rinv3 = _mm_mul_ps(rinvsq30,rinv30);
397 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
398 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
399 felec = _mm_mul_ps(qq30,felec);
400 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
401 velec = _mm_nmacc_ps(pmecorrV,beta,rinv30);
402 velec = _mm_mul_ps(qq30,velec);
404 /* Update potential sum for this i atom from the interaction with this j atom. */
405 velecsum = _mm_add_ps(velecsum,velec);
409 /* Update vectorial force */
410 fix3 = _mm_macc_ps(dx30,fscal,fix3);
411 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
412 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
414 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
415 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
416 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
418 fjptrA = f+j_coord_offsetA;
419 fjptrB = f+j_coord_offsetB;
420 fjptrC = f+j_coord_offsetC;
421 fjptrD = f+j_coord_offsetD;
423 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
425 /* Inner loop uses 146 flops */
431 /* Get j neighbor index, and coordinate index */
432 jnrlistA = jjnr[jidx];
433 jnrlistB = jjnr[jidx+1];
434 jnrlistC = jjnr[jidx+2];
435 jnrlistD = jjnr[jidx+3];
436 /* Sign of each element will be negative for non-real atoms.
437 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
438 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
440 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
441 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
442 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
443 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
444 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
445 j_coord_offsetA = DIM*jnrA;
446 j_coord_offsetB = DIM*jnrB;
447 j_coord_offsetC = DIM*jnrC;
448 j_coord_offsetD = DIM*jnrD;
450 /* load j atom coordinates */
451 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
452 x+j_coord_offsetC,x+j_coord_offsetD,
455 /* Calculate displacement vector */
456 dx00 = _mm_sub_ps(ix0,jx0);
457 dy00 = _mm_sub_ps(iy0,jy0);
458 dz00 = _mm_sub_ps(iz0,jz0);
459 dx10 = _mm_sub_ps(ix1,jx0);
460 dy10 = _mm_sub_ps(iy1,jy0);
461 dz10 = _mm_sub_ps(iz1,jz0);
462 dx20 = _mm_sub_ps(ix2,jx0);
463 dy20 = _mm_sub_ps(iy2,jy0);
464 dz20 = _mm_sub_ps(iz2,jz0);
465 dx30 = _mm_sub_ps(ix3,jx0);
466 dy30 = _mm_sub_ps(iy3,jy0);
467 dz30 = _mm_sub_ps(iz3,jz0);
469 /* Calculate squared distance and things based on it */
470 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
471 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
472 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
473 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
475 rinv00 = gmx_mm_invsqrt_ps(rsq00);
476 rinv10 = gmx_mm_invsqrt_ps(rsq10);
477 rinv20 = gmx_mm_invsqrt_ps(rsq20);
478 rinv30 = gmx_mm_invsqrt_ps(rsq30);
480 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
481 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
482 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
484 /* Load parameters for j particles */
485 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
486 charge+jnrC+0,charge+jnrD+0);
487 vdwjidx0A = 2*vdwtype[jnrA+0];
488 vdwjidx0B = 2*vdwtype[jnrB+0];
489 vdwjidx0C = 2*vdwtype[jnrC+0];
490 vdwjidx0D = 2*vdwtype[jnrD+0];
492 fjx0 = _mm_setzero_ps();
493 fjy0 = _mm_setzero_ps();
494 fjz0 = _mm_setzero_ps();
496 /**************************
497 * CALCULATE INTERACTIONS *
498 **************************/
500 r00 = _mm_mul_ps(rsq00,rinv00);
501 r00 = _mm_andnot_ps(dummy_mask,r00);
503 /* Compute parameters for interactions between i and j atoms */
504 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
505 vdwparam+vdwioffset0+vdwjidx0B,
506 vdwparam+vdwioffset0+vdwjidx0C,
507 vdwparam+vdwioffset0+vdwjidx0D,
510 /* Calculate table index by multiplying r with table scale and truncate to integer */
511 rt = _mm_mul_ps(r00,vftabscale);
512 vfitab = _mm_cvttps_epi32(rt);
514 vfeps = _mm_frcz_ps(rt);
516 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
518 twovfeps = _mm_add_ps(vfeps,vfeps);
519 vfitab = _mm_slli_epi32(vfitab,3);
521 /* CUBIC SPLINE TABLE DISPERSION */
522 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
523 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
524 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
525 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
526 _MM_TRANSPOSE4_PS(Y,F,G,H);
527 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
528 VV = _mm_macc_ps(vfeps,Fp,Y);
529 vvdw6 = _mm_mul_ps(c6_00,VV);
530 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
531 fvdw6 = _mm_mul_ps(c6_00,FF);
533 /* CUBIC SPLINE TABLE REPULSION */
534 vfitab = _mm_add_epi32(vfitab,ifour);
535 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
536 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
537 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
538 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
539 _MM_TRANSPOSE4_PS(Y,F,G,H);
540 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
541 VV = _mm_macc_ps(vfeps,Fp,Y);
542 vvdw12 = _mm_mul_ps(c12_00,VV);
543 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
544 fvdw12 = _mm_mul_ps(c12_00,FF);
545 vvdw = _mm_add_ps(vvdw12,vvdw6);
546 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
548 /* Update potential sum for this i atom from the interaction with this j atom. */
549 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
550 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
554 fscal = _mm_andnot_ps(dummy_mask,fscal);
556 /* Update vectorial force */
557 fix0 = _mm_macc_ps(dx00,fscal,fix0);
558 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
559 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
561 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
562 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
563 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
565 /**************************
566 * CALCULATE INTERACTIONS *
567 **************************/
569 r10 = _mm_mul_ps(rsq10,rinv10);
570 r10 = _mm_andnot_ps(dummy_mask,r10);
572 /* Compute parameters for interactions between i and j atoms */
573 qq10 = _mm_mul_ps(iq1,jq0);
575 /* EWALD ELECTROSTATICS */
577 /* Analytical PME correction */
578 zeta2 = _mm_mul_ps(beta2,rsq10);
579 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
580 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
581 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
582 felec = _mm_mul_ps(qq10,felec);
583 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
584 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
585 velec = _mm_mul_ps(qq10,velec);
587 /* Update potential sum for this i atom from the interaction with this j atom. */
588 velec = _mm_andnot_ps(dummy_mask,velec);
589 velecsum = _mm_add_ps(velecsum,velec);
593 fscal = _mm_andnot_ps(dummy_mask,fscal);
595 /* Update vectorial force */
596 fix1 = _mm_macc_ps(dx10,fscal,fix1);
597 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
598 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
600 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
601 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
602 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
604 /**************************
605 * CALCULATE INTERACTIONS *
606 **************************/
608 r20 = _mm_mul_ps(rsq20,rinv20);
609 r20 = _mm_andnot_ps(dummy_mask,r20);
611 /* Compute parameters for interactions between i and j atoms */
612 qq20 = _mm_mul_ps(iq2,jq0);
614 /* EWALD ELECTROSTATICS */
616 /* Analytical PME correction */
617 zeta2 = _mm_mul_ps(beta2,rsq20);
618 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
619 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
620 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
621 felec = _mm_mul_ps(qq20,felec);
622 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
623 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
624 velec = _mm_mul_ps(qq20,velec);
626 /* Update potential sum for this i atom from the interaction with this j atom. */
627 velec = _mm_andnot_ps(dummy_mask,velec);
628 velecsum = _mm_add_ps(velecsum,velec);
632 fscal = _mm_andnot_ps(dummy_mask,fscal);
634 /* Update vectorial force */
635 fix2 = _mm_macc_ps(dx20,fscal,fix2);
636 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
637 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
639 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
640 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
641 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
643 /**************************
644 * CALCULATE INTERACTIONS *
645 **************************/
647 r30 = _mm_mul_ps(rsq30,rinv30);
648 r30 = _mm_andnot_ps(dummy_mask,r30);
650 /* Compute parameters for interactions between i and j atoms */
651 qq30 = _mm_mul_ps(iq3,jq0);
653 /* EWALD ELECTROSTATICS */
655 /* Analytical PME correction */
656 zeta2 = _mm_mul_ps(beta2,rsq30);
657 rinv3 = _mm_mul_ps(rinvsq30,rinv30);
658 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
659 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
660 felec = _mm_mul_ps(qq30,felec);
661 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
662 velec = _mm_nmacc_ps(pmecorrV,beta,rinv30);
663 velec = _mm_mul_ps(qq30,velec);
665 /* Update potential sum for this i atom from the interaction with this j atom. */
666 velec = _mm_andnot_ps(dummy_mask,velec);
667 velecsum = _mm_add_ps(velecsum,velec);
671 fscal = _mm_andnot_ps(dummy_mask,fscal);
673 /* Update vectorial force */
674 fix3 = _mm_macc_ps(dx30,fscal,fix3);
675 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
676 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
678 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
679 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
680 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
682 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
683 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
684 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
685 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
687 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
689 /* Inner loop uses 150 flops */
692 /* End of innermost loop */
694 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
695 f+i_coord_offset,fshift+i_shift_offset);
698 /* Update potential energies */
699 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
700 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
702 /* Increment number of inner iterations */
703 inneriter += j_index_end - j_index_start;
705 /* Outer loop uses 26 flops */
708 /* Increment number of outer iterations */
711 /* Update outer/inner flops */
713 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*150);
716 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_avx_128_fma_single
717 * Electrostatics interaction: Ewald
718 * VdW interaction: CubicSplineTable
719 * Geometry: Water4-Particle
720 * Calculate force/pot: Force
723 nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_avx_128_fma_single
724 (t_nblist * gmx_restrict nlist,
725 rvec * gmx_restrict xx,
726 rvec * gmx_restrict ff,
727 t_forcerec * gmx_restrict fr,
728 t_mdatoms * gmx_restrict mdatoms,
729 nb_kernel_data_t * gmx_restrict kernel_data,
730 t_nrnb * gmx_restrict nrnb)
732 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
733 * just 0 for non-waters.
734 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
735 * jnr indices corresponding to data put in the four positions in the SIMD register.
737 int i_shift_offset,i_coord_offset,outeriter,inneriter;
738 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
739 int jnrA,jnrB,jnrC,jnrD;
740 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
741 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
742 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
744 real *shiftvec,*fshift,*x,*f;
745 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
747 __m128 fscal,rcutoff,rcutoff2,jidxall;
749 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
751 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
753 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
755 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
756 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
757 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
758 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
759 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
760 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
761 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
762 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
765 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
768 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
769 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
771 __m128i ifour = _mm_set1_epi32(4);
772 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
775 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
776 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
778 __m128 dummy_mask,cutoff_mask;
779 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
780 __m128 one = _mm_set1_ps(1.0);
781 __m128 two = _mm_set1_ps(2.0);
787 jindex = nlist->jindex;
789 shiftidx = nlist->shift;
791 shiftvec = fr->shift_vec[0];
792 fshift = fr->fshift[0];
793 facel = _mm_set1_ps(fr->epsfac);
794 charge = mdatoms->chargeA;
795 nvdwtype = fr->ntype;
797 vdwtype = mdatoms->typeA;
799 vftab = kernel_data->table_vdw->data;
800 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
802 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
803 beta = _mm_set1_ps(fr->ic->ewaldcoeff);
804 beta2 = _mm_mul_ps(beta,beta);
805 beta3 = _mm_mul_ps(beta,beta2);
806 ewtab = fr->ic->tabq_coul_F;
807 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
808 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
810 /* Setup water-specific parameters */
811 inr = nlist->iinr[0];
812 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
813 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
814 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
815 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
817 /* Avoid stupid compiler warnings */
818 jnrA = jnrB = jnrC = jnrD = 0;
827 for(iidx=0;iidx<4*DIM;iidx++)
832 /* Start outer loop over neighborlists */
833 for(iidx=0; iidx<nri; iidx++)
835 /* Load shift vector for this list */
836 i_shift_offset = DIM*shiftidx[iidx];
838 /* Load limits for loop over neighbors */
839 j_index_start = jindex[iidx];
840 j_index_end = jindex[iidx+1];
842 /* Get outer coordinate index */
844 i_coord_offset = DIM*inr;
846 /* Load i particle coords and add shift vector */
847 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
848 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
850 fix0 = _mm_setzero_ps();
851 fiy0 = _mm_setzero_ps();
852 fiz0 = _mm_setzero_ps();
853 fix1 = _mm_setzero_ps();
854 fiy1 = _mm_setzero_ps();
855 fiz1 = _mm_setzero_ps();
856 fix2 = _mm_setzero_ps();
857 fiy2 = _mm_setzero_ps();
858 fiz2 = _mm_setzero_ps();
859 fix3 = _mm_setzero_ps();
860 fiy3 = _mm_setzero_ps();
861 fiz3 = _mm_setzero_ps();
863 /* Start inner kernel loop */
864 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
867 /* Get j neighbor index, and coordinate index */
872 j_coord_offsetA = DIM*jnrA;
873 j_coord_offsetB = DIM*jnrB;
874 j_coord_offsetC = DIM*jnrC;
875 j_coord_offsetD = DIM*jnrD;
877 /* load j atom coordinates */
878 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
879 x+j_coord_offsetC,x+j_coord_offsetD,
882 /* Calculate displacement vector */
883 dx00 = _mm_sub_ps(ix0,jx0);
884 dy00 = _mm_sub_ps(iy0,jy0);
885 dz00 = _mm_sub_ps(iz0,jz0);
886 dx10 = _mm_sub_ps(ix1,jx0);
887 dy10 = _mm_sub_ps(iy1,jy0);
888 dz10 = _mm_sub_ps(iz1,jz0);
889 dx20 = _mm_sub_ps(ix2,jx0);
890 dy20 = _mm_sub_ps(iy2,jy0);
891 dz20 = _mm_sub_ps(iz2,jz0);
892 dx30 = _mm_sub_ps(ix3,jx0);
893 dy30 = _mm_sub_ps(iy3,jy0);
894 dz30 = _mm_sub_ps(iz3,jz0);
896 /* Calculate squared distance and things based on it */
897 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
898 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
899 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
900 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
902 rinv00 = gmx_mm_invsqrt_ps(rsq00);
903 rinv10 = gmx_mm_invsqrt_ps(rsq10);
904 rinv20 = gmx_mm_invsqrt_ps(rsq20);
905 rinv30 = gmx_mm_invsqrt_ps(rsq30);
907 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
908 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
909 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
911 /* Load parameters for j particles */
912 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
913 charge+jnrC+0,charge+jnrD+0);
914 vdwjidx0A = 2*vdwtype[jnrA+0];
915 vdwjidx0B = 2*vdwtype[jnrB+0];
916 vdwjidx0C = 2*vdwtype[jnrC+0];
917 vdwjidx0D = 2*vdwtype[jnrD+0];
919 fjx0 = _mm_setzero_ps();
920 fjy0 = _mm_setzero_ps();
921 fjz0 = _mm_setzero_ps();
923 /**************************
924 * CALCULATE INTERACTIONS *
925 **************************/
927 r00 = _mm_mul_ps(rsq00,rinv00);
929 /* Compute parameters for interactions between i and j atoms */
930 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
931 vdwparam+vdwioffset0+vdwjidx0B,
932 vdwparam+vdwioffset0+vdwjidx0C,
933 vdwparam+vdwioffset0+vdwjidx0D,
936 /* Calculate table index by multiplying r with table scale and truncate to integer */
937 rt = _mm_mul_ps(r00,vftabscale);
938 vfitab = _mm_cvttps_epi32(rt);
940 vfeps = _mm_frcz_ps(rt);
942 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
944 twovfeps = _mm_add_ps(vfeps,vfeps);
945 vfitab = _mm_slli_epi32(vfitab,3);
947 /* CUBIC SPLINE TABLE DISPERSION */
948 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
949 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
950 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
951 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
952 _MM_TRANSPOSE4_PS(Y,F,G,H);
953 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
954 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
955 fvdw6 = _mm_mul_ps(c6_00,FF);
957 /* CUBIC SPLINE TABLE REPULSION */
958 vfitab = _mm_add_epi32(vfitab,ifour);
959 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
960 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
961 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
962 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
963 _MM_TRANSPOSE4_PS(Y,F,G,H);
964 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
965 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
966 fvdw12 = _mm_mul_ps(c12_00,FF);
967 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
971 /* Update vectorial force */
972 fix0 = _mm_macc_ps(dx00,fscal,fix0);
973 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
974 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
976 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
977 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
978 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
980 /**************************
981 * CALCULATE INTERACTIONS *
982 **************************/
984 r10 = _mm_mul_ps(rsq10,rinv10);
986 /* Compute parameters for interactions between i and j atoms */
987 qq10 = _mm_mul_ps(iq1,jq0);
989 /* EWALD ELECTROSTATICS */
991 /* Analytical PME correction */
992 zeta2 = _mm_mul_ps(beta2,rsq10);
993 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
994 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
995 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
996 felec = _mm_mul_ps(qq10,felec);
1000 /* Update vectorial force */
1001 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1002 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1003 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1005 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1006 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1007 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1009 /**************************
1010 * CALCULATE INTERACTIONS *
1011 **************************/
1013 r20 = _mm_mul_ps(rsq20,rinv20);
1015 /* Compute parameters for interactions between i and j atoms */
1016 qq20 = _mm_mul_ps(iq2,jq0);
1018 /* EWALD ELECTROSTATICS */
1020 /* Analytical PME correction */
1021 zeta2 = _mm_mul_ps(beta2,rsq20);
1022 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
1023 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1024 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1025 felec = _mm_mul_ps(qq20,felec);
1029 /* Update vectorial force */
1030 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1031 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1032 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1034 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1035 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1036 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1038 /**************************
1039 * CALCULATE INTERACTIONS *
1040 **************************/
1042 r30 = _mm_mul_ps(rsq30,rinv30);
1044 /* Compute parameters for interactions between i and j atoms */
1045 qq30 = _mm_mul_ps(iq3,jq0);
1047 /* EWALD ELECTROSTATICS */
1049 /* Analytical PME correction */
1050 zeta2 = _mm_mul_ps(beta2,rsq30);
1051 rinv3 = _mm_mul_ps(rinvsq30,rinv30);
1052 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1053 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1054 felec = _mm_mul_ps(qq30,felec);
1058 /* Update vectorial force */
1059 fix3 = _mm_macc_ps(dx30,fscal,fix3);
1060 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
1061 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
1063 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
1064 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
1065 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
1067 fjptrA = f+j_coord_offsetA;
1068 fjptrB = f+j_coord_offsetB;
1069 fjptrC = f+j_coord_offsetC;
1070 fjptrD = f+j_coord_offsetD;
1072 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1074 /* Inner loop uses 135 flops */
1077 if(jidx<j_index_end)
1080 /* Get j neighbor index, and coordinate index */
1081 jnrlistA = jjnr[jidx];
1082 jnrlistB = jjnr[jidx+1];
1083 jnrlistC = jjnr[jidx+2];
1084 jnrlistD = jjnr[jidx+3];
1085 /* Sign of each element will be negative for non-real atoms.
1086 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1087 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1089 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1090 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1091 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1092 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1093 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1094 j_coord_offsetA = DIM*jnrA;
1095 j_coord_offsetB = DIM*jnrB;
1096 j_coord_offsetC = DIM*jnrC;
1097 j_coord_offsetD = DIM*jnrD;
1099 /* load j atom coordinates */
1100 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1101 x+j_coord_offsetC,x+j_coord_offsetD,
1104 /* Calculate displacement vector */
1105 dx00 = _mm_sub_ps(ix0,jx0);
1106 dy00 = _mm_sub_ps(iy0,jy0);
1107 dz00 = _mm_sub_ps(iz0,jz0);
1108 dx10 = _mm_sub_ps(ix1,jx0);
1109 dy10 = _mm_sub_ps(iy1,jy0);
1110 dz10 = _mm_sub_ps(iz1,jz0);
1111 dx20 = _mm_sub_ps(ix2,jx0);
1112 dy20 = _mm_sub_ps(iy2,jy0);
1113 dz20 = _mm_sub_ps(iz2,jz0);
1114 dx30 = _mm_sub_ps(ix3,jx0);
1115 dy30 = _mm_sub_ps(iy3,jy0);
1116 dz30 = _mm_sub_ps(iz3,jz0);
1118 /* Calculate squared distance and things based on it */
1119 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1120 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1121 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1122 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1124 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1125 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1126 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1127 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1129 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1130 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1131 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
1133 /* Load parameters for j particles */
1134 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1135 charge+jnrC+0,charge+jnrD+0);
1136 vdwjidx0A = 2*vdwtype[jnrA+0];
1137 vdwjidx0B = 2*vdwtype[jnrB+0];
1138 vdwjidx0C = 2*vdwtype[jnrC+0];
1139 vdwjidx0D = 2*vdwtype[jnrD+0];
1141 fjx0 = _mm_setzero_ps();
1142 fjy0 = _mm_setzero_ps();
1143 fjz0 = _mm_setzero_ps();
1145 /**************************
1146 * CALCULATE INTERACTIONS *
1147 **************************/
1149 r00 = _mm_mul_ps(rsq00,rinv00);
1150 r00 = _mm_andnot_ps(dummy_mask,r00);
1152 /* Compute parameters for interactions between i and j atoms */
1153 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1154 vdwparam+vdwioffset0+vdwjidx0B,
1155 vdwparam+vdwioffset0+vdwjidx0C,
1156 vdwparam+vdwioffset0+vdwjidx0D,
1159 /* Calculate table index by multiplying r with table scale and truncate to integer */
1160 rt = _mm_mul_ps(r00,vftabscale);
1161 vfitab = _mm_cvttps_epi32(rt);
1163 vfeps = _mm_frcz_ps(rt);
1165 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1167 twovfeps = _mm_add_ps(vfeps,vfeps);
1168 vfitab = _mm_slli_epi32(vfitab,3);
1170 /* CUBIC SPLINE TABLE DISPERSION */
1171 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1172 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1173 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1174 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1175 _MM_TRANSPOSE4_PS(Y,F,G,H);
1176 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1177 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1178 fvdw6 = _mm_mul_ps(c6_00,FF);
1180 /* CUBIC SPLINE TABLE REPULSION */
1181 vfitab = _mm_add_epi32(vfitab,ifour);
1182 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1183 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1184 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1185 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1186 _MM_TRANSPOSE4_PS(Y,F,G,H);
1187 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1188 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1189 fvdw12 = _mm_mul_ps(c12_00,FF);
1190 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1194 fscal = _mm_andnot_ps(dummy_mask,fscal);
1196 /* Update vectorial force */
1197 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1198 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1199 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1201 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1202 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1203 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1205 /**************************
1206 * CALCULATE INTERACTIONS *
1207 **************************/
1209 r10 = _mm_mul_ps(rsq10,rinv10);
1210 r10 = _mm_andnot_ps(dummy_mask,r10);
1212 /* Compute parameters for interactions between i and j atoms */
1213 qq10 = _mm_mul_ps(iq1,jq0);
1215 /* EWALD ELECTROSTATICS */
1217 /* Analytical PME correction */
1218 zeta2 = _mm_mul_ps(beta2,rsq10);
1219 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
1220 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1221 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1222 felec = _mm_mul_ps(qq10,felec);
1226 fscal = _mm_andnot_ps(dummy_mask,fscal);
1228 /* Update vectorial force */
1229 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1230 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1231 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1233 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1234 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1235 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1237 /**************************
1238 * CALCULATE INTERACTIONS *
1239 **************************/
1241 r20 = _mm_mul_ps(rsq20,rinv20);
1242 r20 = _mm_andnot_ps(dummy_mask,r20);
1244 /* Compute parameters for interactions between i and j atoms */
1245 qq20 = _mm_mul_ps(iq2,jq0);
1247 /* EWALD ELECTROSTATICS */
1249 /* Analytical PME correction */
1250 zeta2 = _mm_mul_ps(beta2,rsq20);
1251 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
1252 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1253 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1254 felec = _mm_mul_ps(qq20,felec);
1258 fscal = _mm_andnot_ps(dummy_mask,fscal);
1260 /* Update vectorial force */
1261 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1262 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1263 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1265 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1266 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1267 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1269 /**************************
1270 * CALCULATE INTERACTIONS *
1271 **************************/
1273 r30 = _mm_mul_ps(rsq30,rinv30);
1274 r30 = _mm_andnot_ps(dummy_mask,r30);
1276 /* Compute parameters for interactions between i and j atoms */
1277 qq30 = _mm_mul_ps(iq3,jq0);
1279 /* EWALD ELECTROSTATICS */
1281 /* Analytical PME correction */
1282 zeta2 = _mm_mul_ps(beta2,rsq30);
1283 rinv3 = _mm_mul_ps(rinvsq30,rinv30);
1284 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1285 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1286 felec = _mm_mul_ps(qq30,felec);
1290 fscal = _mm_andnot_ps(dummy_mask,fscal);
1292 /* Update vectorial force */
1293 fix3 = _mm_macc_ps(dx30,fscal,fix3);
1294 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
1295 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
1297 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
1298 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
1299 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
1301 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1302 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1303 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1304 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1306 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1308 /* Inner loop uses 139 flops */
1311 /* End of innermost loop */
1313 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1314 f+i_coord_offset,fshift+i_shift_offset);
1316 /* Increment number of inner iterations */
1317 inneriter += j_index_end - j_index_start;
1319 /* Outer loop uses 24 flops */
1322 /* Increment number of outer iterations */
1325 /* Update outer/inner flops */
1327 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*139);