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_ElecRFCut_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_ElecRFCut_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 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
130 rcutoff_scalar = fr->rcoulomb;
131 rcutoff = _mm_set1_ps(rcutoff_scalar);
132 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
134 /* Avoid stupid compiler warnings */
135 jnrA = jnrB = jnrC = jnrD = 0;
144 for(iidx=0;iidx<4*DIM;iidx++)
149 /* Start outer loop over neighborlists */
150 for(iidx=0; iidx<nri; iidx++)
152 /* Load shift vector for this list */
153 i_shift_offset = DIM*shiftidx[iidx];
155 /* Load limits for loop over neighbors */
156 j_index_start = jindex[iidx];
157 j_index_end = jindex[iidx+1];
159 /* Get outer coordinate index */
161 i_coord_offset = DIM*inr;
163 /* Load i particle coords and add shift vector */
164 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
165 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
167 fix0 = _mm_setzero_ps();
168 fiy0 = _mm_setzero_ps();
169 fiz0 = _mm_setzero_ps();
170 fix1 = _mm_setzero_ps();
171 fiy1 = _mm_setzero_ps();
172 fiz1 = _mm_setzero_ps();
173 fix2 = _mm_setzero_ps();
174 fiy2 = _mm_setzero_ps();
175 fiz2 = _mm_setzero_ps();
176 fix3 = _mm_setzero_ps();
177 fiy3 = _mm_setzero_ps();
178 fiz3 = _mm_setzero_ps();
180 /* Reset potential sums */
181 velecsum = _mm_setzero_ps();
182 vvdwsum = _mm_setzero_ps();
184 /* Start inner kernel loop */
185 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
188 /* Get j neighbor index, and coordinate index */
193 j_coord_offsetA = DIM*jnrA;
194 j_coord_offsetB = DIM*jnrB;
195 j_coord_offsetC = DIM*jnrC;
196 j_coord_offsetD = DIM*jnrD;
198 /* load j atom coordinates */
199 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
200 x+j_coord_offsetC,x+j_coord_offsetD,
203 /* Calculate displacement vector */
204 dx00 = _mm_sub_ps(ix0,jx0);
205 dy00 = _mm_sub_ps(iy0,jy0);
206 dz00 = _mm_sub_ps(iz0,jz0);
207 dx10 = _mm_sub_ps(ix1,jx0);
208 dy10 = _mm_sub_ps(iy1,jy0);
209 dz10 = _mm_sub_ps(iz1,jz0);
210 dx20 = _mm_sub_ps(ix2,jx0);
211 dy20 = _mm_sub_ps(iy2,jy0);
212 dz20 = _mm_sub_ps(iz2,jz0);
213 dx30 = _mm_sub_ps(ix3,jx0);
214 dy30 = _mm_sub_ps(iy3,jy0);
215 dz30 = _mm_sub_ps(iz3,jz0);
217 /* Calculate squared distance and things based on it */
218 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
219 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
220 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
221 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
223 rinv00 = gmx_mm_invsqrt_ps(rsq00);
224 rinv10 = gmx_mm_invsqrt_ps(rsq10);
225 rinv20 = gmx_mm_invsqrt_ps(rsq20);
226 rinv30 = gmx_mm_invsqrt_ps(rsq30);
228 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
229 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
230 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
232 /* Load parameters for j particles */
233 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
234 charge+jnrC+0,charge+jnrD+0);
235 vdwjidx0A = 2*vdwtype[jnrA+0];
236 vdwjidx0B = 2*vdwtype[jnrB+0];
237 vdwjidx0C = 2*vdwtype[jnrC+0];
238 vdwjidx0D = 2*vdwtype[jnrD+0];
240 fjx0 = _mm_setzero_ps();
241 fjy0 = _mm_setzero_ps();
242 fjz0 = _mm_setzero_ps();
244 /**************************
245 * CALCULATE INTERACTIONS *
246 **************************/
248 r00 = _mm_mul_ps(rsq00,rinv00);
250 /* Compute parameters for interactions between i and j atoms */
251 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
252 vdwparam+vdwioffset0+vdwjidx0B,
253 vdwparam+vdwioffset0+vdwjidx0C,
254 vdwparam+vdwioffset0+vdwjidx0D,
257 /* Calculate table index by multiplying r with table scale and truncate to integer */
258 rt = _mm_mul_ps(r00,vftabscale);
259 vfitab = _mm_cvttps_epi32(rt);
261 vfeps = _mm_frcz_ps(rt);
263 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
265 twovfeps = _mm_add_ps(vfeps,vfeps);
266 vfitab = _mm_slli_epi32(vfitab,3);
268 /* CUBIC SPLINE TABLE DISPERSION */
269 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
270 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
271 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
272 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
273 _MM_TRANSPOSE4_PS(Y,F,G,H);
274 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
275 VV = _mm_macc_ps(vfeps,Fp,Y);
276 vvdw6 = _mm_mul_ps(c6_00,VV);
277 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
278 fvdw6 = _mm_mul_ps(c6_00,FF);
280 /* CUBIC SPLINE TABLE REPULSION */
281 vfitab = _mm_add_epi32(vfitab,ifour);
282 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
283 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
284 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
285 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
286 _MM_TRANSPOSE4_PS(Y,F,G,H);
287 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
288 VV = _mm_macc_ps(vfeps,Fp,Y);
289 vvdw12 = _mm_mul_ps(c12_00,VV);
290 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
291 fvdw12 = _mm_mul_ps(c12_00,FF);
292 vvdw = _mm_add_ps(vvdw12,vvdw6);
293 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
295 /* Update potential sum for this i atom from the interaction with this j atom. */
296 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
300 /* Update vectorial force */
301 fix0 = _mm_macc_ps(dx00,fscal,fix0);
302 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
303 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
305 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
306 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
307 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
309 /**************************
310 * CALCULATE INTERACTIONS *
311 **************************/
313 if (gmx_mm_any_lt(rsq10,rcutoff2))
316 /* Compute parameters for interactions between i and j atoms */
317 qq10 = _mm_mul_ps(iq1,jq0);
319 /* REACTION-FIELD ELECTROSTATICS */
320 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
321 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
323 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
325 /* Update potential sum for this i atom from the interaction with this j atom. */
326 velec = _mm_and_ps(velec,cutoff_mask);
327 velecsum = _mm_add_ps(velecsum,velec);
331 fscal = _mm_and_ps(fscal,cutoff_mask);
333 /* Update vectorial force */
334 fix1 = _mm_macc_ps(dx10,fscal,fix1);
335 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
336 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
338 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
339 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
340 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
344 /**************************
345 * CALCULATE INTERACTIONS *
346 **************************/
348 if (gmx_mm_any_lt(rsq20,rcutoff2))
351 /* Compute parameters for interactions between i and j atoms */
352 qq20 = _mm_mul_ps(iq2,jq0);
354 /* REACTION-FIELD ELECTROSTATICS */
355 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
356 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
358 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
360 /* Update potential sum for this i atom from the interaction with this j atom. */
361 velec = _mm_and_ps(velec,cutoff_mask);
362 velecsum = _mm_add_ps(velecsum,velec);
366 fscal = _mm_and_ps(fscal,cutoff_mask);
368 /* Update vectorial force */
369 fix2 = _mm_macc_ps(dx20,fscal,fix2);
370 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
371 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
373 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
374 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
375 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
379 /**************************
380 * CALCULATE INTERACTIONS *
381 **************************/
383 if (gmx_mm_any_lt(rsq30,rcutoff2))
386 /* Compute parameters for interactions between i and j atoms */
387 qq30 = _mm_mul_ps(iq3,jq0);
389 /* REACTION-FIELD ELECTROSTATICS */
390 velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_macc_ps(krf,rsq30,rinv30),crf));
391 felec = _mm_mul_ps(qq30,_mm_msub_ps(rinv30,rinvsq30,krf2));
393 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
395 /* Update potential sum for this i atom from the interaction with this j atom. */
396 velec = _mm_and_ps(velec,cutoff_mask);
397 velecsum = _mm_add_ps(velecsum,velec);
401 fscal = _mm_and_ps(fscal,cutoff_mask);
403 /* Update vectorial force */
404 fix3 = _mm_macc_ps(dx30,fscal,fix3);
405 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
406 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
408 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
409 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
410 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
414 fjptrA = f+j_coord_offsetA;
415 fjptrB = f+j_coord_offsetB;
416 fjptrC = f+j_coord_offsetC;
417 fjptrD = f+j_coord_offsetD;
419 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
421 /* Inner loop uses 176 flops */
427 /* Get j neighbor index, and coordinate index */
428 jnrlistA = jjnr[jidx];
429 jnrlistB = jjnr[jidx+1];
430 jnrlistC = jjnr[jidx+2];
431 jnrlistD = jjnr[jidx+3];
432 /* Sign of each element will be negative for non-real atoms.
433 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
434 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
436 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
437 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
438 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
439 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
440 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
441 j_coord_offsetA = DIM*jnrA;
442 j_coord_offsetB = DIM*jnrB;
443 j_coord_offsetC = DIM*jnrC;
444 j_coord_offsetD = DIM*jnrD;
446 /* load j atom coordinates */
447 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
448 x+j_coord_offsetC,x+j_coord_offsetD,
451 /* Calculate displacement vector */
452 dx00 = _mm_sub_ps(ix0,jx0);
453 dy00 = _mm_sub_ps(iy0,jy0);
454 dz00 = _mm_sub_ps(iz0,jz0);
455 dx10 = _mm_sub_ps(ix1,jx0);
456 dy10 = _mm_sub_ps(iy1,jy0);
457 dz10 = _mm_sub_ps(iz1,jz0);
458 dx20 = _mm_sub_ps(ix2,jx0);
459 dy20 = _mm_sub_ps(iy2,jy0);
460 dz20 = _mm_sub_ps(iz2,jz0);
461 dx30 = _mm_sub_ps(ix3,jx0);
462 dy30 = _mm_sub_ps(iy3,jy0);
463 dz30 = _mm_sub_ps(iz3,jz0);
465 /* Calculate squared distance and things based on it */
466 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
467 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
468 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
469 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
471 rinv00 = gmx_mm_invsqrt_ps(rsq00);
472 rinv10 = gmx_mm_invsqrt_ps(rsq10);
473 rinv20 = gmx_mm_invsqrt_ps(rsq20);
474 rinv30 = gmx_mm_invsqrt_ps(rsq30);
476 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
477 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
478 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
480 /* Load parameters for j particles */
481 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
482 charge+jnrC+0,charge+jnrD+0);
483 vdwjidx0A = 2*vdwtype[jnrA+0];
484 vdwjidx0B = 2*vdwtype[jnrB+0];
485 vdwjidx0C = 2*vdwtype[jnrC+0];
486 vdwjidx0D = 2*vdwtype[jnrD+0];
488 fjx0 = _mm_setzero_ps();
489 fjy0 = _mm_setzero_ps();
490 fjz0 = _mm_setzero_ps();
492 /**************************
493 * CALCULATE INTERACTIONS *
494 **************************/
496 r00 = _mm_mul_ps(rsq00,rinv00);
497 r00 = _mm_andnot_ps(dummy_mask,r00);
499 /* Compute parameters for interactions between i and j atoms */
500 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
501 vdwparam+vdwioffset0+vdwjidx0B,
502 vdwparam+vdwioffset0+vdwjidx0C,
503 vdwparam+vdwioffset0+vdwjidx0D,
506 /* Calculate table index by multiplying r with table scale and truncate to integer */
507 rt = _mm_mul_ps(r00,vftabscale);
508 vfitab = _mm_cvttps_epi32(rt);
510 vfeps = _mm_frcz_ps(rt);
512 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
514 twovfeps = _mm_add_ps(vfeps,vfeps);
515 vfitab = _mm_slli_epi32(vfitab,3);
517 /* CUBIC SPLINE TABLE DISPERSION */
518 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
519 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
520 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
521 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
522 _MM_TRANSPOSE4_PS(Y,F,G,H);
523 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
524 VV = _mm_macc_ps(vfeps,Fp,Y);
525 vvdw6 = _mm_mul_ps(c6_00,VV);
526 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
527 fvdw6 = _mm_mul_ps(c6_00,FF);
529 /* CUBIC SPLINE TABLE REPULSION */
530 vfitab = _mm_add_epi32(vfitab,ifour);
531 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
532 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
533 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
534 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
535 _MM_TRANSPOSE4_PS(Y,F,G,H);
536 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
537 VV = _mm_macc_ps(vfeps,Fp,Y);
538 vvdw12 = _mm_mul_ps(c12_00,VV);
539 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
540 fvdw12 = _mm_mul_ps(c12_00,FF);
541 vvdw = _mm_add_ps(vvdw12,vvdw6);
542 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
544 /* Update potential sum for this i atom from the interaction with this j atom. */
545 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
546 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
550 fscal = _mm_andnot_ps(dummy_mask,fscal);
552 /* Update vectorial force */
553 fix0 = _mm_macc_ps(dx00,fscal,fix0);
554 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
555 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
557 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
558 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
559 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
561 /**************************
562 * CALCULATE INTERACTIONS *
563 **************************/
565 if (gmx_mm_any_lt(rsq10,rcutoff2))
568 /* Compute parameters for interactions between i and j atoms */
569 qq10 = _mm_mul_ps(iq1,jq0);
571 /* REACTION-FIELD ELECTROSTATICS */
572 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
573 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
575 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
577 /* Update potential sum for this i atom from the interaction with this j atom. */
578 velec = _mm_and_ps(velec,cutoff_mask);
579 velec = _mm_andnot_ps(dummy_mask,velec);
580 velecsum = _mm_add_ps(velecsum,velec);
584 fscal = _mm_and_ps(fscal,cutoff_mask);
586 fscal = _mm_andnot_ps(dummy_mask,fscal);
588 /* Update vectorial force */
589 fix1 = _mm_macc_ps(dx10,fscal,fix1);
590 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
591 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
593 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
594 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
595 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
599 /**************************
600 * CALCULATE INTERACTIONS *
601 **************************/
603 if (gmx_mm_any_lt(rsq20,rcutoff2))
606 /* Compute parameters for interactions between i and j atoms */
607 qq20 = _mm_mul_ps(iq2,jq0);
609 /* REACTION-FIELD ELECTROSTATICS */
610 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
611 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
613 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
615 /* Update potential sum for this i atom from the interaction with this j atom. */
616 velec = _mm_and_ps(velec,cutoff_mask);
617 velec = _mm_andnot_ps(dummy_mask,velec);
618 velecsum = _mm_add_ps(velecsum,velec);
622 fscal = _mm_and_ps(fscal,cutoff_mask);
624 fscal = _mm_andnot_ps(dummy_mask,fscal);
626 /* Update vectorial force */
627 fix2 = _mm_macc_ps(dx20,fscal,fix2);
628 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
629 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
631 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
632 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
633 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
637 /**************************
638 * CALCULATE INTERACTIONS *
639 **************************/
641 if (gmx_mm_any_lt(rsq30,rcutoff2))
644 /* Compute parameters for interactions between i and j atoms */
645 qq30 = _mm_mul_ps(iq3,jq0);
647 /* REACTION-FIELD ELECTROSTATICS */
648 velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_macc_ps(krf,rsq30,rinv30),crf));
649 felec = _mm_mul_ps(qq30,_mm_msub_ps(rinv30,rinvsq30,krf2));
651 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
653 /* Update potential sum for this i atom from the interaction with this j atom. */
654 velec = _mm_and_ps(velec,cutoff_mask);
655 velec = _mm_andnot_ps(dummy_mask,velec);
656 velecsum = _mm_add_ps(velecsum,velec);
660 fscal = _mm_and_ps(fscal,cutoff_mask);
662 fscal = _mm_andnot_ps(dummy_mask,fscal);
664 /* Update vectorial force */
665 fix3 = _mm_macc_ps(dx30,fscal,fix3);
666 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
667 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
669 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
670 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
671 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
675 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
676 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
677 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
678 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
680 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
682 /* Inner loop uses 177 flops */
685 /* End of innermost loop */
687 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
688 f+i_coord_offset,fshift+i_shift_offset);
691 /* Update potential energies */
692 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
693 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
695 /* Increment number of inner iterations */
696 inneriter += j_index_end - j_index_start;
698 /* Outer loop uses 26 flops */
701 /* Increment number of outer iterations */
704 /* Update outer/inner flops */
706 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*177);
709 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_F_avx_128_fma_single
710 * Electrostatics interaction: ReactionField
711 * VdW interaction: CubicSplineTable
712 * Geometry: Water4-Particle
713 * Calculate force/pot: Force
716 nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_F_avx_128_fma_single
717 (t_nblist * gmx_restrict nlist,
718 rvec * gmx_restrict xx,
719 rvec * gmx_restrict ff,
720 t_forcerec * gmx_restrict fr,
721 t_mdatoms * gmx_restrict mdatoms,
722 nb_kernel_data_t * gmx_restrict kernel_data,
723 t_nrnb * gmx_restrict nrnb)
725 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
726 * just 0 for non-waters.
727 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
728 * jnr indices corresponding to data put in the four positions in the SIMD register.
730 int i_shift_offset,i_coord_offset,outeriter,inneriter;
731 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
732 int jnrA,jnrB,jnrC,jnrD;
733 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
734 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
735 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
737 real *shiftvec,*fshift,*x,*f;
738 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
740 __m128 fscal,rcutoff,rcutoff2,jidxall;
742 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
744 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
746 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
748 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
749 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
750 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
751 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
752 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
753 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
754 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
755 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
758 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
761 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
762 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
764 __m128i ifour = _mm_set1_epi32(4);
765 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
767 __m128 dummy_mask,cutoff_mask;
768 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
769 __m128 one = _mm_set1_ps(1.0);
770 __m128 two = _mm_set1_ps(2.0);
776 jindex = nlist->jindex;
778 shiftidx = nlist->shift;
780 shiftvec = fr->shift_vec[0];
781 fshift = fr->fshift[0];
782 facel = _mm_set1_ps(fr->epsfac);
783 charge = mdatoms->chargeA;
784 krf = _mm_set1_ps(fr->ic->k_rf);
785 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
786 crf = _mm_set1_ps(fr->ic->c_rf);
787 nvdwtype = fr->ntype;
789 vdwtype = mdatoms->typeA;
791 vftab = kernel_data->table_vdw->data;
792 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
794 /* Setup water-specific parameters */
795 inr = nlist->iinr[0];
796 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
797 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
798 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
799 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
801 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
802 rcutoff_scalar = fr->rcoulomb;
803 rcutoff = _mm_set1_ps(rcutoff_scalar);
804 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
806 /* Avoid stupid compiler warnings */
807 jnrA = jnrB = jnrC = jnrD = 0;
816 for(iidx=0;iidx<4*DIM;iidx++)
821 /* Start outer loop over neighborlists */
822 for(iidx=0; iidx<nri; iidx++)
824 /* Load shift vector for this list */
825 i_shift_offset = DIM*shiftidx[iidx];
827 /* Load limits for loop over neighbors */
828 j_index_start = jindex[iidx];
829 j_index_end = jindex[iidx+1];
831 /* Get outer coordinate index */
833 i_coord_offset = DIM*inr;
835 /* Load i particle coords and add shift vector */
836 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
837 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
839 fix0 = _mm_setzero_ps();
840 fiy0 = _mm_setzero_ps();
841 fiz0 = _mm_setzero_ps();
842 fix1 = _mm_setzero_ps();
843 fiy1 = _mm_setzero_ps();
844 fiz1 = _mm_setzero_ps();
845 fix2 = _mm_setzero_ps();
846 fiy2 = _mm_setzero_ps();
847 fiz2 = _mm_setzero_ps();
848 fix3 = _mm_setzero_ps();
849 fiy3 = _mm_setzero_ps();
850 fiz3 = _mm_setzero_ps();
852 /* Start inner kernel loop */
853 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
856 /* Get j neighbor index, and coordinate index */
861 j_coord_offsetA = DIM*jnrA;
862 j_coord_offsetB = DIM*jnrB;
863 j_coord_offsetC = DIM*jnrC;
864 j_coord_offsetD = DIM*jnrD;
866 /* load j atom coordinates */
867 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
868 x+j_coord_offsetC,x+j_coord_offsetD,
871 /* Calculate displacement vector */
872 dx00 = _mm_sub_ps(ix0,jx0);
873 dy00 = _mm_sub_ps(iy0,jy0);
874 dz00 = _mm_sub_ps(iz0,jz0);
875 dx10 = _mm_sub_ps(ix1,jx0);
876 dy10 = _mm_sub_ps(iy1,jy0);
877 dz10 = _mm_sub_ps(iz1,jz0);
878 dx20 = _mm_sub_ps(ix2,jx0);
879 dy20 = _mm_sub_ps(iy2,jy0);
880 dz20 = _mm_sub_ps(iz2,jz0);
881 dx30 = _mm_sub_ps(ix3,jx0);
882 dy30 = _mm_sub_ps(iy3,jy0);
883 dz30 = _mm_sub_ps(iz3,jz0);
885 /* Calculate squared distance and things based on it */
886 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
887 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
888 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
889 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
891 rinv00 = gmx_mm_invsqrt_ps(rsq00);
892 rinv10 = gmx_mm_invsqrt_ps(rsq10);
893 rinv20 = gmx_mm_invsqrt_ps(rsq20);
894 rinv30 = gmx_mm_invsqrt_ps(rsq30);
896 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
897 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
898 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
900 /* Load parameters for j particles */
901 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
902 charge+jnrC+0,charge+jnrD+0);
903 vdwjidx0A = 2*vdwtype[jnrA+0];
904 vdwjidx0B = 2*vdwtype[jnrB+0];
905 vdwjidx0C = 2*vdwtype[jnrC+0];
906 vdwjidx0D = 2*vdwtype[jnrD+0];
908 fjx0 = _mm_setzero_ps();
909 fjy0 = _mm_setzero_ps();
910 fjz0 = _mm_setzero_ps();
912 /**************************
913 * CALCULATE INTERACTIONS *
914 **************************/
916 r00 = _mm_mul_ps(rsq00,rinv00);
918 /* Compute parameters for interactions between i and j atoms */
919 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
920 vdwparam+vdwioffset0+vdwjidx0B,
921 vdwparam+vdwioffset0+vdwjidx0C,
922 vdwparam+vdwioffset0+vdwjidx0D,
925 /* Calculate table index by multiplying r with table scale and truncate to integer */
926 rt = _mm_mul_ps(r00,vftabscale);
927 vfitab = _mm_cvttps_epi32(rt);
929 vfeps = _mm_frcz_ps(rt);
931 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
933 twovfeps = _mm_add_ps(vfeps,vfeps);
934 vfitab = _mm_slli_epi32(vfitab,3);
936 /* CUBIC SPLINE TABLE DISPERSION */
937 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
938 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
939 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
940 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
941 _MM_TRANSPOSE4_PS(Y,F,G,H);
942 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
943 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
944 fvdw6 = _mm_mul_ps(c6_00,FF);
946 /* CUBIC SPLINE TABLE REPULSION */
947 vfitab = _mm_add_epi32(vfitab,ifour);
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 fvdw12 = _mm_mul_ps(c12_00,FF);
956 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
960 /* Update vectorial force */
961 fix0 = _mm_macc_ps(dx00,fscal,fix0);
962 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
963 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
965 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
966 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
967 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
969 /**************************
970 * CALCULATE INTERACTIONS *
971 **************************/
973 if (gmx_mm_any_lt(rsq10,rcutoff2))
976 /* Compute parameters for interactions between i and j atoms */
977 qq10 = _mm_mul_ps(iq1,jq0);
979 /* REACTION-FIELD ELECTROSTATICS */
980 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
982 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
986 fscal = _mm_and_ps(fscal,cutoff_mask);
988 /* Update vectorial force */
989 fix1 = _mm_macc_ps(dx10,fscal,fix1);
990 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
991 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
993 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
994 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
995 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
999 /**************************
1000 * CALCULATE INTERACTIONS *
1001 **************************/
1003 if (gmx_mm_any_lt(rsq20,rcutoff2))
1006 /* Compute parameters for interactions between i and j atoms */
1007 qq20 = _mm_mul_ps(iq2,jq0);
1009 /* REACTION-FIELD ELECTROSTATICS */
1010 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1012 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1016 fscal = _mm_and_ps(fscal,cutoff_mask);
1018 /* Update vectorial force */
1019 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1020 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1021 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1023 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1024 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1025 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1029 /**************************
1030 * CALCULATE INTERACTIONS *
1031 **************************/
1033 if (gmx_mm_any_lt(rsq30,rcutoff2))
1036 /* Compute parameters for interactions between i and j atoms */
1037 qq30 = _mm_mul_ps(iq3,jq0);
1039 /* REACTION-FIELD ELECTROSTATICS */
1040 felec = _mm_mul_ps(qq30,_mm_msub_ps(rinv30,rinvsq30,krf2));
1042 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
1046 fscal = _mm_and_ps(fscal,cutoff_mask);
1048 /* Update vectorial force */
1049 fix3 = _mm_macc_ps(dx30,fscal,fix3);
1050 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
1051 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
1053 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
1054 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
1055 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
1059 fjptrA = f+j_coord_offsetA;
1060 fjptrB = f+j_coord_offsetB;
1061 fjptrC = f+j_coord_offsetC;
1062 fjptrD = f+j_coord_offsetD;
1064 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1066 /* Inner loop uses 150 flops */
1069 if(jidx<j_index_end)
1072 /* Get j neighbor index, and coordinate index */
1073 jnrlistA = jjnr[jidx];
1074 jnrlistB = jjnr[jidx+1];
1075 jnrlistC = jjnr[jidx+2];
1076 jnrlistD = jjnr[jidx+3];
1077 /* Sign of each element will be negative for non-real atoms.
1078 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1079 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1081 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1082 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1083 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1084 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1085 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1086 j_coord_offsetA = DIM*jnrA;
1087 j_coord_offsetB = DIM*jnrB;
1088 j_coord_offsetC = DIM*jnrC;
1089 j_coord_offsetD = DIM*jnrD;
1091 /* load j atom coordinates */
1092 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1093 x+j_coord_offsetC,x+j_coord_offsetD,
1096 /* Calculate displacement vector */
1097 dx00 = _mm_sub_ps(ix0,jx0);
1098 dy00 = _mm_sub_ps(iy0,jy0);
1099 dz00 = _mm_sub_ps(iz0,jz0);
1100 dx10 = _mm_sub_ps(ix1,jx0);
1101 dy10 = _mm_sub_ps(iy1,jy0);
1102 dz10 = _mm_sub_ps(iz1,jz0);
1103 dx20 = _mm_sub_ps(ix2,jx0);
1104 dy20 = _mm_sub_ps(iy2,jy0);
1105 dz20 = _mm_sub_ps(iz2,jz0);
1106 dx30 = _mm_sub_ps(ix3,jx0);
1107 dy30 = _mm_sub_ps(iy3,jy0);
1108 dz30 = _mm_sub_ps(iz3,jz0);
1110 /* Calculate squared distance and things based on it */
1111 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1112 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1113 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1114 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1116 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1117 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1118 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1119 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1121 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1122 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1123 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
1125 /* Load parameters for j particles */
1126 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1127 charge+jnrC+0,charge+jnrD+0);
1128 vdwjidx0A = 2*vdwtype[jnrA+0];
1129 vdwjidx0B = 2*vdwtype[jnrB+0];
1130 vdwjidx0C = 2*vdwtype[jnrC+0];
1131 vdwjidx0D = 2*vdwtype[jnrD+0];
1133 fjx0 = _mm_setzero_ps();
1134 fjy0 = _mm_setzero_ps();
1135 fjz0 = _mm_setzero_ps();
1137 /**************************
1138 * CALCULATE INTERACTIONS *
1139 **************************/
1141 r00 = _mm_mul_ps(rsq00,rinv00);
1142 r00 = _mm_andnot_ps(dummy_mask,r00);
1144 /* Compute parameters for interactions between i and j atoms */
1145 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1146 vdwparam+vdwioffset0+vdwjidx0B,
1147 vdwparam+vdwioffset0+vdwjidx0C,
1148 vdwparam+vdwioffset0+vdwjidx0D,
1151 /* Calculate table index by multiplying r with table scale and truncate to integer */
1152 rt = _mm_mul_ps(r00,vftabscale);
1153 vfitab = _mm_cvttps_epi32(rt);
1155 vfeps = _mm_frcz_ps(rt);
1157 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1159 twovfeps = _mm_add_ps(vfeps,vfeps);
1160 vfitab = _mm_slli_epi32(vfitab,3);
1162 /* CUBIC SPLINE TABLE DISPERSION */
1163 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1164 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1165 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1166 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1167 _MM_TRANSPOSE4_PS(Y,F,G,H);
1168 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1169 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1170 fvdw6 = _mm_mul_ps(c6_00,FF);
1172 /* CUBIC SPLINE TABLE REPULSION */
1173 vfitab = _mm_add_epi32(vfitab,ifour);
1174 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1175 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1176 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1177 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1178 _MM_TRANSPOSE4_PS(Y,F,G,H);
1179 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1180 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1181 fvdw12 = _mm_mul_ps(c12_00,FF);
1182 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1186 fscal = _mm_andnot_ps(dummy_mask,fscal);
1188 /* Update vectorial force */
1189 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1190 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1191 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1193 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1194 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1195 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1197 /**************************
1198 * CALCULATE INTERACTIONS *
1199 **************************/
1201 if (gmx_mm_any_lt(rsq10,rcutoff2))
1204 /* Compute parameters for interactions between i and j atoms */
1205 qq10 = _mm_mul_ps(iq1,jq0);
1207 /* REACTION-FIELD ELECTROSTATICS */
1208 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1210 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1214 fscal = _mm_and_ps(fscal,cutoff_mask);
1216 fscal = _mm_andnot_ps(dummy_mask,fscal);
1218 /* Update vectorial force */
1219 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1220 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1221 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1223 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1224 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1225 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1229 /**************************
1230 * CALCULATE INTERACTIONS *
1231 **************************/
1233 if (gmx_mm_any_lt(rsq20,rcutoff2))
1236 /* Compute parameters for interactions between i and j atoms */
1237 qq20 = _mm_mul_ps(iq2,jq0);
1239 /* REACTION-FIELD ELECTROSTATICS */
1240 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1242 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1246 fscal = _mm_and_ps(fscal,cutoff_mask);
1248 fscal = _mm_andnot_ps(dummy_mask,fscal);
1250 /* Update vectorial force */
1251 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1252 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1253 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1255 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1256 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1257 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1261 /**************************
1262 * CALCULATE INTERACTIONS *
1263 **************************/
1265 if (gmx_mm_any_lt(rsq30,rcutoff2))
1268 /* Compute parameters for interactions between i and j atoms */
1269 qq30 = _mm_mul_ps(iq3,jq0);
1271 /* REACTION-FIELD ELECTROSTATICS */
1272 felec = _mm_mul_ps(qq30,_mm_msub_ps(rinv30,rinvsq30,krf2));
1274 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
1278 fscal = _mm_and_ps(fscal,cutoff_mask);
1280 fscal = _mm_andnot_ps(dummy_mask,fscal);
1282 /* Update vectorial force */
1283 fix3 = _mm_macc_ps(dx30,fscal,fix3);
1284 fiy3 = _mm_macc_ps(dy30,fscal,fiy3);
1285 fiz3 = _mm_macc_ps(dz30,fscal,fiz3);
1287 fjx0 = _mm_macc_ps(dx30,fscal,fjx0);
1288 fjy0 = _mm_macc_ps(dy30,fscal,fjy0);
1289 fjz0 = _mm_macc_ps(dz30,fscal,fjz0);
1293 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1294 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1295 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1296 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1298 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1300 /* Inner loop uses 151 flops */
1303 /* End of innermost loop */
1305 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1306 f+i_coord_offset,fshift+i_shift_offset);
1308 /* Increment number of inner iterations */
1309 inneriter += j_index_end - j_index_start;
1311 /* Outer loop uses 24 flops */
1314 /* Increment number of outer iterations */
1317 /* Update outer/inner flops */
1319 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*151);