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_GeomW3P1_VF_avx_128_fma_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water3-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_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;
75 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
76 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
77 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
78 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
79 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
80 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
83 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
86 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
87 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
89 __m128i ifour = _mm_set1_epi32(4);
90 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
92 __m128 dummy_mask,cutoff_mask;
93 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
94 __m128 one = _mm_set1_ps(1.0);
95 __m128 two = _mm_set1_ps(2.0);
101 jindex = nlist->jindex;
103 shiftidx = nlist->shift;
105 shiftvec = fr->shift_vec[0];
106 fshift = fr->fshift[0];
107 facel = _mm_set1_ps(fr->epsfac);
108 charge = mdatoms->chargeA;
109 krf = _mm_set1_ps(fr->ic->k_rf);
110 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
111 crf = _mm_set1_ps(fr->ic->c_rf);
112 nvdwtype = fr->ntype;
114 vdwtype = mdatoms->typeA;
116 vftab = kernel_data->table_vdw->data;
117 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
119 /* Setup water-specific parameters */
120 inr = nlist->iinr[0];
121 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
122 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
123 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
124 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
126 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
127 rcutoff_scalar = fr->rcoulomb;
128 rcutoff = _mm_set1_ps(rcutoff_scalar);
129 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
131 /* Avoid stupid compiler warnings */
132 jnrA = jnrB = jnrC = jnrD = 0;
141 for(iidx=0;iidx<4*DIM;iidx++)
146 /* Start outer loop over neighborlists */
147 for(iidx=0; iidx<nri; iidx++)
149 /* Load shift vector for this list */
150 i_shift_offset = DIM*shiftidx[iidx];
152 /* Load limits for loop over neighbors */
153 j_index_start = jindex[iidx];
154 j_index_end = jindex[iidx+1];
156 /* Get outer coordinate index */
158 i_coord_offset = DIM*inr;
160 /* Load i particle coords and add shift vector */
161 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
162 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
164 fix0 = _mm_setzero_ps();
165 fiy0 = _mm_setzero_ps();
166 fiz0 = _mm_setzero_ps();
167 fix1 = _mm_setzero_ps();
168 fiy1 = _mm_setzero_ps();
169 fiz1 = _mm_setzero_ps();
170 fix2 = _mm_setzero_ps();
171 fiy2 = _mm_setzero_ps();
172 fiz2 = _mm_setzero_ps();
174 /* Reset potential sums */
175 velecsum = _mm_setzero_ps();
176 vvdwsum = _mm_setzero_ps();
178 /* Start inner kernel loop */
179 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
182 /* Get j neighbor index, and coordinate index */
187 j_coord_offsetA = DIM*jnrA;
188 j_coord_offsetB = DIM*jnrB;
189 j_coord_offsetC = DIM*jnrC;
190 j_coord_offsetD = DIM*jnrD;
192 /* load j atom coordinates */
193 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
194 x+j_coord_offsetC,x+j_coord_offsetD,
197 /* Calculate displacement vector */
198 dx00 = _mm_sub_ps(ix0,jx0);
199 dy00 = _mm_sub_ps(iy0,jy0);
200 dz00 = _mm_sub_ps(iz0,jz0);
201 dx10 = _mm_sub_ps(ix1,jx0);
202 dy10 = _mm_sub_ps(iy1,jy0);
203 dz10 = _mm_sub_ps(iz1,jz0);
204 dx20 = _mm_sub_ps(ix2,jx0);
205 dy20 = _mm_sub_ps(iy2,jy0);
206 dz20 = _mm_sub_ps(iz2,jz0);
208 /* Calculate squared distance and things based on it */
209 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
210 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
211 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
213 rinv00 = gmx_mm_invsqrt_ps(rsq00);
214 rinv10 = gmx_mm_invsqrt_ps(rsq10);
215 rinv20 = gmx_mm_invsqrt_ps(rsq20);
217 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
218 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
219 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
221 /* Load parameters for j particles */
222 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
223 charge+jnrC+0,charge+jnrD+0);
224 vdwjidx0A = 2*vdwtype[jnrA+0];
225 vdwjidx0B = 2*vdwtype[jnrB+0];
226 vdwjidx0C = 2*vdwtype[jnrC+0];
227 vdwjidx0D = 2*vdwtype[jnrD+0];
229 fjx0 = _mm_setzero_ps();
230 fjy0 = _mm_setzero_ps();
231 fjz0 = _mm_setzero_ps();
233 /**************************
234 * CALCULATE INTERACTIONS *
235 **************************/
237 if (gmx_mm_any_lt(rsq00,rcutoff2))
240 r00 = _mm_mul_ps(rsq00,rinv00);
242 /* Compute parameters for interactions between i and j atoms */
243 qq00 = _mm_mul_ps(iq0,jq0);
244 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
245 vdwparam+vdwioffset0+vdwjidx0B,
246 vdwparam+vdwioffset0+vdwjidx0C,
247 vdwparam+vdwioffset0+vdwjidx0D,
250 /* Calculate table index by multiplying r with table scale and truncate to integer */
251 rt = _mm_mul_ps(r00,vftabscale);
252 vfitab = _mm_cvttps_epi32(rt);
254 vfeps = _mm_frcz_ps(rt);
256 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
258 twovfeps = _mm_add_ps(vfeps,vfeps);
259 vfitab = _mm_slli_epi32(vfitab,3);
261 /* REACTION-FIELD ELECTROSTATICS */
262 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
263 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
265 /* CUBIC SPLINE TABLE DISPERSION */
266 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
267 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
268 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
269 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
270 _MM_TRANSPOSE4_PS(Y,F,G,H);
271 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
272 VV = _mm_macc_ps(vfeps,Fp,Y);
273 vvdw6 = _mm_mul_ps(c6_00,VV);
274 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
275 fvdw6 = _mm_mul_ps(c6_00,FF);
277 /* CUBIC SPLINE TABLE REPULSION */
278 vfitab = _mm_add_epi32(vfitab,ifour);
279 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
280 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
281 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
282 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
283 _MM_TRANSPOSE4_PS(Y,F,G,H);
284 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
285 VV = _mm_macc_ps(vfeps,Fp,Y);
286 vvdw12 = _mm_mul_ps(c12_00,VV);
287 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
288 fvdw12 = _mm_mul_ps(c12_00,FF);
289 vvdw = _mm_add_ps(vvdw12,vvdw6);
290 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
292 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
294 /* Update potential sum for this i atom from the interaction with this j atom. */
295 velec = _mm_and_ps(velec,cutoff_mask);
296 velecsum = _mm_add_ps(velecsum,velec);
297 vvdw = _mm_and_ps(vvdw,cutoff_mask);
298 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
300 fscal = _mm_add_ps(felec,fvdw);
302 fscal = _mm_and_ps(fscal,cutoff_mask);
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);
315 /**************************
316 * CALCULATE INTERACTIONS *
317 **************************/
319 if (gmx_mm_any_lt(rsq10,rcutoff2))
322 /* Compute parameters for interactions between i and j atoms */
323 qq10 = _mm_mul_ps(iq1,jq0);
325 /* REACTION-FIELD ELECTROSTATICS */
326 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
327 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
329 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
331 /* Update potential sum for this i atom from the interaction with this j atom. */
332 velec = _mm_and_ps(velec,cutoff_mask);
333 velecsum = _mm_add_ps(velecsum,velec);
337 fscal = _mm_and_ps(fscal,cutoff_mask);
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);
350 /**************************
351 * CALCULATE INTERACTIONS *
352 **************************/
354 if (gmx_mm_any_lt(rsq20,rcutoff2))
357 /* Compute parameters for interactions between i and j atoms */
358 qq20 = _mm_mul_ps(iq2,jq0);
360 /* REACTION-FIELD ELECTROSTATICS */
361 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
362 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
364 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
366 /* Update potential sum for this i atom from the interaction with this j atom. */
367 velec = _mm_and_ps(velec,cutoff_mask);
368 velecsum = _mm_add_ps(velecsum,velec);
372 fscal = _mm_and_ps(fscal,cutoff_mask);
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);
385 fjptrA = f+j_coord_offsetA;
386 fjptrB = f+j_coord_offsetB;
387 fjptrC = f+j_coord_offsetC;
388 fjptrD = f+j_coord_offsetD;
390 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
392 /* Inner loop uses 153 flops */
398 /* Get j neighbor index, and coordinate index */
399 jnrlistA = jjnr[jidx];
400 jnrlistB = jjnr[jidx+1];
401 jnrlistC = jjnr[jidx+2];
402 jnrlistD = jjnr[jidx+3];
403 /* Sign of each element will be negative for non-real atoms.
404 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
405 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
407 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
408 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
409 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
410 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
411 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
412 j_coord_offsetA = DIM*jnrA;
413 j_coord_offsetB = DIM*jnrB;
414 j_coord_offsetC = DIM*jnrC;
415 j_coord_offsetD = DIM*jnrD;
417 /* load j atom coordinates */
418 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
419 x+j_coord_offsetC,x+j_coord_offsetD,
422 /* Calculate displacement vector */
423 dx00 = _mm_sub_ps(ix0,jx0);
424 dy00 = _mm_sub_ps(iy0,jy0);
425 dz00 = _mm_sub_ps(iz0,jz0);
426 dx10 = _mm_sub_ps(ix1,jx0);
427 dy10 = _mm_sub_ps(iy1,jy0);
428 dz10 = _mm_sub_ps(iz1,jz0);
429 dx20 = _mm_sub_ps(ix2,jx0);
430 dy20 = _mm_sub_ps(iy2,jy0);
431 dz20 = _mm_sub_ps(iz2,jz0);
433 /* Calculate squared distance and things based on it */
434 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
435 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
436 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
438 rinv00 = gmx_mm_invsqrt_ps(rsq00);
439 rinv10 = gmx_mm_invsqrt_ps(rsq10);
440 rinv20 = gmx_mm_invsqrt_ps(rsq20);
442 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
443 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
444 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
446 /* Load parameters for j particles */
447 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
448 charge+jnrC+0,charge+jnrD+0);
449 vdwjidx0A = 2*vdwtype[jnrA+0];
450 vdwjidx0B = 2*vdwtype[jnrB+0];
451 vdwjidx0C = 2*vdwtype[jnrC+0];
452 vdwjidx0D = 2*vdwtype[jnrD+0];
454 fjx0 = _mm_setzero_ps();
455 fjy0 = _mm_setzero_ps();
456 fjz0 = _mm_setzero_ps();
458 /**************************
459 * CALCULATE INTERACTIONS *
460 **************************/
462 if (gmx_mm_any_lt(rsq00,rcutoff2))
465 r00 = _mm_mul_ps(rsq00,rinv00);
466 r00 = _mm_andnot_ps(dummy_mask,r00);
468 /* Compute parameters for interactions between i and j atoms */
469 qq00 = _mm_mul_ps(iq0,jq0);
470 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
471 vdwparam+vdwioffset0+vdwjidx0B,
472 vdwparam+vdwioffset0+vdwjidx0C,
473 vdwparam+vdwioffset0+vdwjidx0D,
476 /* Calculate table index by multiplying r with table scale and truncate to integer */
477 rt = _mm_mul_ps(r00,vftabscale);
478 vfitab = _mm_cvttps_epi32(rt);
480 vfeps = _mm_frcz_ps(rt);
482 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
484 twovfeps = _mm_add_ps(vfeps,vfeps);
485 vfitab = _mm_slli_epi32(vfitab,3);
487 /* REACTION-FIELD ELECTROSTATICS */
488 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
489 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
491 /* CUBIC SPLINE TABLE DISPERSION */
492 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
493 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
494 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
495 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
496 _MM_TRANSPOSE4_PS(Y,F,G,H);
497 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
498 VV = _mm_macc_ps(vfeps,Fp,Y);
499 vvdw6 = _mm_mul_ps(c6_00,VV);
500 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
501 fvdw6 = _mm_mul_ps(c6_00,FF);
503 /* CUBIC SPLINE TABLE REPULSION */
504 vfitab = _mm_add_epi32(vfitab,ifour);
505 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
506 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
507 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
508 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
509 _MM_TRANSPOSE4_PS(Y,F,G,H);
510 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
511 VV = _mm_macc_ps(vfeps,Fp,Y);
512 vvdw12 = _mm_mul_ps(c12_00,VV);
513 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
514 fvdw12 = _mm_mul_ps(c12_00,FF);
515 vvdw = _mm_add_ps(vvdw12,vvdw6);
516 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
518 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
520 /* Update potential sum for this i atom from the interaction with this j atom. */
521 velec = _mm_and_ps(velec,cutoff_mask);
522 velec = _mm_andnot_ps(dummy_mask,velec);
523 velecsum = _mm_add_ps(velecsum,velec);
524 vvdw = _mm_and_ps(vvdw,cutoff_mask);
525 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
526 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
528 fscal = _mm_add_ps(felec,fvdw);
530 fscal = _mm_and_ps(fscal,cutoff_mask);
532 fscal = _mm_andnot_ps(dummy_mask,fscal);
534 /* Update vectorial force */
535 fix0 = _mm_macc_ps(dx00,fscal,fix0);
536 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
537 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
539 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
540 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
541 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
545 /**************************
546 * CALCULATE INTERACTIONS *
547 **************************/
549 if (gmx_mm_any_lt(rsq10,rcutoff2))
552 /* Compute parameters for interactions between i and j atoms */
553 qq10 = _mm_mul_ps(iq1,jq0);
555 /* REACTION-FIELD ELECTROSTATICS */
556 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
557 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
559 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
561 /* Update potential sum for this i atom from the interaction with this j atom. */
562 velec = _mm_and_ps(velec,cutoff_mask);
563 velec = _mm_andnot_ps(dummy_mask,velec);
564 velecsum = _mm_add_ps(velecsum,velec);
568 fscal = _mm_and_ps(fscal,cutoff_mask);
570 fscal = _mm_andnot_ps(dummy_mask,fscal);
572 /* Update vectorial force */
573 fix1 = _mm_macc_ps(dx10,fscal,fix1);
574 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
575 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
577 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
578 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
579 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
583 /**************************
584 * CALCULATE INTERACTIONS *
585 **************************/
587 if (gmx_mm_any_lt(rsq20,rcutoff2))
590 /* Compute parameters for interactions between i and j atoms */
591 qq20 = _mm_mul_ps(iq2,jq0);
593 /* REACTION-FIELD ELECTROSTATICS */
594 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
595 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
597 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
599 /* Update potential sum for this i atom from the interaction with this j atom. */
600 velec = _mm_and_ps(velec,cutoff_mask);
601 velec = _mm_andnot_ps(dummy_mask,velec);
602 velecsum = _mm_add_ps(velecsum,velec);
606 fscal = _mm_and_ps(fscal,cutoff_mask);
608 fscal = _mm_andnot_ps(dummy_mask,fscal);
610 /* Update vectorial force */
611 fix2 = _mm_macc_ps(dx20,fscal,fix2);
612 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
613 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
615 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
616 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
617 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
621 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
622 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
623 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
624 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
626 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
628 /* Inner loop uses 154 flops */
631 /* End of innermost loop */
633 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
634 f+i_coord_offset,fshift+i_shift_offset);
637 /* Update potential energies */
638 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
639 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
641 /* Increment number of inner iterations */
642 inneriter += j_index_end - j_index_start;
644 /* Outer loop uses 20 flops */
647 /* Increment number of outer iterations */
650 /* Update outer/inner flops */
652 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*154);
655 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_avx_128_fma_single
656 * Electrostatics interaction: ReactionField
657 * VdW interaction: CubicSplineTable
658 * Geometry: Water3-Particle
659 * Calculate force/pot: Force
662 nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_avx_128_fma_single
663 (t_nblist * gmx_restrict nlist,
664 rvec * gmx_restrict xx,
665 rvec * gmx_restrict ff,
666 t_forcerec * gmx_restrict fr,
667 t_mdatoms * gmx_restrict mdatoms,
668 nb_kernel_data_t * gmx_restrict kernel_data,
669 t_nrnb * gmx_restrict nrnb)
671 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
672 * just 0 for non-waters.
673 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
674 * jnr indices corresponding to data put in the four positions in the SIMD register.
676 int i_shift_offset,i_coord_offset,outeriter,inneriter;
677 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
678 int jnrA,jnrB,jnrC,jnrD;
679 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
680 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
681 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
683 real *shiftvec,*fshift,*x,*f;
684 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
686 __m128 fscal,rcutoff,rcutoff2,jidxall;
688 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
690 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
692 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
693 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
694 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
695 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
696 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
697 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
698 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
701 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
704 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
705 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
707 __m128i ifour = _mm_set1_epi32(4);
708 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
710 __m128 dummy_mask,cutoff_mask;
711 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
712 __m128 one = _mm_set1_ps(1.0);
713 __m128 two = _mm_set1_ps(2.0);
719 jindex = nlist->jindex;
721 shiftidx = nlist->shift;
723 shiftvec = fr->shift_vec[0];
724 fshift = fr->fshift[0];
725 facel = _mm_set1_ps(fr->epsfac);
726 charge = mdatoms->chargeA;
727 krf = _mm_set1_ps(fr->ic->k_rf);
728 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
729 crf = _mm_set1_ps(fr->ic->c_rf);
730 nvdwtype = fr->ntype;
732 vdwtype = mdatoms->typeA;
734 vftab = kernel_data->table_vdw->data;
735 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
737 /* Setup water-specific parameters */
738 inr = nlist->iinr[0];
739 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
740 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
741 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
742 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
744 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
745 rcutoff_scalar = fr->rcoulomb;
746 rcutoff = _mm_set1_ps(rcutoff_scalar);
747 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
749 /* Avoid stupid compiler warnings */
750 jnrA = jnrB = jnrC = jnrD = 0;
759 for(iidx=0;iidx<4*DIM;iidx++)
764 /* Start outer loop over neighborlists */
765 for(iidx=0; iidx<nri; iidx++)
767 /* Load shift vector for this list */
768 i_shift_offset = DIM*shiftidx[iidx];
770 /* Load limits for loop over neighbors */
771 j_index_start = jindex[iidx];
772 j_index_end = jindex[iidx+1];
774 /* Get outer coordinate index */
776 i_coord_offset = DIM*inr;
778 /* Load i particle coords and add shift vector */
779 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
780 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
782 fix0 = _mm_setzero_ps();
783 fiy0 = _mm_setzero_ps();
784 fiz0 = _mm_setzero_ps();
785 fix1 = _mm_setzero_ps();
786 fiy1 = _mm_setzero_ps();
787 fiz1 = _mm_setzero_ps();
788 fix2 = _mm_setzero_ps();
789 fiy2 = _mm_setzero_ps();
790 fiz2 = _mm_setzero_ps();
792 /* Start inner kernel loop */
793 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
796 /* Get j neighbor index, and coordinate index */
801 j_coord_offsetA = DIM*jnrA;
802 j_coord_offsetB = DIM*jnrB;
803 j_coord_offsetC = DIM*jnrC;
804 j_coord_offsetD = DIM*jnrD;
806 /* load j atom coordinates */
807 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
808 x+j_coord_offsetC,x+j_coord_offsetD,
811 /* Calculate displacement vector */
812 dx00 = _mm_sub_ps(ix0,jx0);
813 dy00 = _mm_sub_ps(iy0,jy0);
814 dz00 = _mm_sub_ps(iz0,jz0);
815 dx10 = _mm_sub_ps(ix1,jx0);
816 dy10 = _mm_sub_ps(iy1,jy0);
817 dz10 = _mm_sub_ps(iz1,jz0);
818 dx20 = _mm_sub_ps(ix2,jx0);
819 dy20 = _mm_sub_ps(iy2,jy0);
820 dz20 = _mm_sub_ps(iz2,jz0);
822 /* Calculate squared distance and things based on it */
823 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
824 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
825 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
827 rinv00 = gmx_mm_invsqrt_ps(rsq00);
828 rinv10 = gmx_mm_invsqrt_ps(rsq10);
829 rinv20 = gmx_mm_invsqrt_ps(rsq20);
831 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
832 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
833 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
835 /* Load parameters for j particles */
836 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
837 charge+jnrC+0,charge+jnrD+0);
838 vdwjidx0A = 2*vdwtype[jnrA+0];
839 vdwjidx0B = 2*vdwtype[jnrB+0];
840 vdwjidx0C = 2*vdwtype[jnrC+0];
841 vdwjidx0D = 2*vdwtype[jnrD+0];
843 fjx0 = _mm_setzero_ps();
844 fjy0 = _mm_setzero_ps();
845 fjz0 = _mm_setzero_ps();
847 /**************************
848 * CALCULATE INTERACTIONS *
849 **************************/
851 if (gmx_mm_any_lt(rsq00,rcutoff2))
854 r00 = _mm_mul_ps(rsq00,rinv00);
856 /* Compute parameters for interactions between i and j atoms */
857 qq00 = _mm_mul_ps(iq0,jq0);
858 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
859 vdwparam+vdwioffset0+vdwjidx0B,
860 vdwparam+vdwioffset0+vdwjidx0C,
861 vdwparam+vdwioffset0+vdwjidx0D,
864 /* Calculate table index by multiplying r with table scale and truncate to integer */
865 rt = _mm_mul_ps(r00,vftabscale);
866 vfitab = _mm_cvttps_epi32(rt);
868 vfeps = _mm_frcz_ps(rt);
870 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
872 twovfeps = _mm_add_ps(vfeps,vfeps);
873 vfitab = _mm_slli_epi32(vfitab,3);
875 /* REACTION-FIELD ELECTROSTATICS */
876 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
878 /* CUBIC SPLINE TABLE DISPERSION */
879 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
880 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
881 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
882 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
883 _MM_TRANSPOSE4_PS(Y,F,G,H);
884 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
885 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
886 fvdw6 = _mm_mul_ps(c6_00,FF);
888 /* CUBIC SPLINE TABLE REPULSION */
889 vfitab = _mm_add_epi32(vfitab,ifour);
890 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
891 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
892 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
893 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
894 _MM_TRANSPOSE4_PS(Y,F,G,H);
895 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
896 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
897 fvdw12 = _mm_mul_ps(c12_00,FF);
898 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
900 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
902 fscal = _mm_add_ps(felec,fvdw);
904 fscal = _mm_and_ps(fscal,cutoff_mask);
906 /* Update vectorial force */
907 fix0 = _mm_macc_ps(dx00,fscal,fix0);
908 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
909 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
911 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
912 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
913 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
917 /**************************
918 * CALCULATE INTERACTIONS *
919 **************************/
921 if (gmx_mm_any_lt(rsq10,rcutoff2))
924 /* Compute parameters for interactions between i and j atoms */
925 qq10 = _mm_mul_ps(iq1,jq0);
927 /* REACTION-FIELD ELECTROSTATICS */
928 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
930 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
934 fscal = _mm_and_ps(fscal,cutoff_mask);
936 /* Update vectorial force */
937 fix1 = _mm_macc_ps(dx10,fscal,fix1);
938 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
939 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
941 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
942 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
943 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
947 /**************************
948 * CALCULATE INTERACTIONS *
949 **************************/
951 if (gmx_mm_any_lt(rsq20,rcutoff2))
954 /* Compute parameters for interactions between i and j atoms */
955 qq20 = _mm_mul_ps(iq2,jq0);
957 /* REACTION-FIELD ELECTROSTATICS */
958 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
960 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
964 fscal = _mm_and_ps(fscal,cutoff_mask);
966 /* Update vectorial force */
967 fix2 = _mm_macc_ps(dx20,fscal,fix2);
968 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
969 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
971 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
972 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
973 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
977 fjptrA = f+j_coord_offsetA;
978 fjptrB = f+j_coord_offsetB;
979 fjptrC = f+j_coord_offsetC;
980 fjptrD = f+j_coord_offsetD;
982 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
984 /* Inner loop uses 126 flops */
990 /* Get j neighbor index, and coordinate index */
991 jnrlistA = jjnr[jidx];
992 jnrlistB = jjnr[jidx+1];
993 jnrlistC = jjnr[jidx+2];
994 jnrlistD = jjnr[jidx+3];
995 /* Sign of each element will be negative for non-real atoms.
996 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
997 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
999 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1000 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1001 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1002 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1003 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1004 j_coord_offsetA = DIM*jnrA;
1005 j_coord_offsetB = DIM*jnrB;
1006 j_coord_offsetC = DIM*jnrC;
1007 j_coord_offsetD = DIM*jnrD;
1009 /* load j atom coordinates */
1010 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1011 x+j_coord_offsetC,x+j_coord_offsetD,
1014 /* Calculate displacement vector */
1015 dx00 = _mm_sub_ps(ix0,jx0);
1016 dy00 = _mm_sub_ps(iy0,jy0);
1017 dz00 = _mm_sub_ps(iz0,jz0);
1018 dx10 = _mm_sub_ps(ix1,jx0);
1019 dy10 = _mm_sub_ps(iy1,jy0);
1020 dz10 = _mm_sub_ps(iz1,jz0);
1021 dx20 = _mm_sub_ps(ix2,jx0);
1022 dy20 = _mm_sub_ps(iy2,jy0);
1023 dz20 = _mm_sub_ps(iz2,jz0);
1025 /* Calculate squared distance and things based on it */
1026 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1027 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1028 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1030 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1031 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1032 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1034 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1035 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1036 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1038 /* Load parameters for j particles */
1039 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1040 charge+jnrC+0,charge+jnrD+0);
1041 vdwjidx0A = 2*vdwtype[jnrA+0];
1042 vdwjidx0B = 2*vdwtype[jnrB+0];
1043 vdwjidx0C = 2*vdwtype[jnrC+0];
1044 vdwjidx0D = 2*vdwtype[jnrD+0];
1046 fjx0 = _mm_setzero_ps();
1047 fjy0 = _mm_setzero_ps();
1048 fjz0 = _mm_setzero_ps();
1050 /**************************
1051 * CALCULATE INTERACTIONS *
1052 **************************/
1054 if (gmx_mm_any_lt(rsq00,rcutoff2))
1057 r00 = _mm_mul_ps(rsq00,rinv00);
1058 r00 = _mm_andnot_ps(dummy_mask,r00);
1060 /* Compute parameters for interactions between i and j atoms */
1061 qq00 = _mm_mul_ps(iq0,jq0);
1062 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1063 vdwparam+vdwioffset0+vdwjidx0B,
1064 vdwparam+vdwioffset0+vdwjidx0C,
1065 vdwparam+vdwioffset0+vdwjidx0D,
1068 /* Calculate table index by multiplying r with table scale and truncate to integer */
1069 rt = _mm_mul_ps(r00,vftabscale);
1070 vfitab = _mm_cvttps_epi32(rt);
1072 vfeps = _mm_frcz_ps(rt);
1074 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1076 twovfeps = _mm_add_ps(vfeps,vfeps);
1077 vfitab = _mm_slli_epi32(vfitab,3);
1079 /* REACTION-FIELD ELECTROSTATICS */
1080 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
1082 /* CUBIC SPLINE TABLE DISPERSION */
1083 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1084 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1085 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1086 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1087 _MM_TRANSPOSE4_PS(Y,F,G,H);
1088 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1089 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1090 fvdw6 = _mm_mul_ps(c6_00,FF);
1092 /* CUBIC SPLINE TABLE REPULSION */
1093 vfitab = _mm_add_epi32(vfitab,ifour);
1094 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1095 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1096 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1097 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1098 _MM_TRANSPOSE4_PS(Y,F,G,H);
1099 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1100 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1101 fvdw12 = _mm_mul_ps(c12_00,FF);
1102 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1104 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1106 fscal = _mm_add_ps(felec,fvdw);
1108 fscal = _mm_and_ps(fscal,cutoff_mask);
1110 fscal = _mm_andnot_ps(dummy_mask,fscal);
1112 /* Update vectorial force */
1113 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1114 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1115 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1117 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1118 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1119 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1123 /**************************
1124 * CALCULATE INTERACTIONS *
1125 **************************/
1127 if (gmx_mm_any_lt(rsq10,rcutoff2))
1130 /* Compute parameters for interactions between i and j atoms */
1131 qq10 = _mm_mul_ps(iq1,jq0);
1133 /* REACTION-FIELD ELECTROSTATICS */
1134 felec = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1136 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1140 fscal = _mm_and_ps(fscal,cutoff_mask);
1142 fscal = _mm_andnot_ps(dummy_mask,fscal);
1144 /* Update vectorial force */
1145 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1146 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1147 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1149 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1150 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1151 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1155 /**************************
1156 * CALCULATE INTERACTIONS *
1157 **************************/
1159 if (gmx_mm_any_lt(rsq20,rcutoff2))
1162 /* Compute parameters for interactions between i and j atoms */
1163 qq20 = _mm_mul_ps(iq2,jq0);
1165 /* REACTION-FIELD ELECTROSTATICS */
1166 felec = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1168 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1172 fscal = _mm_and_ps(fscal,cutoff_mask);
1174 fscal = _mm_andnot_ps(dummy_mask,fscal);
1176 /* Update vectorial force */
1177 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1178 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1179 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1181 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1182 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1183 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1187 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1188 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1189 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1190 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1192 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1194 /* Inner loop uses 127 flops */
1197 /* End of innermost loop */
1199 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1200 f+i_coord_offset,fshift+i_shift_offset);
1202 /* Increment number of inner iterations */
1203 inneriter += j_index_end - j_index_start;
1205 /* Outer loop uses 18 flops */
1208 /* Increment number of outer iterations */
1211 /* Update outer/inner flops */
1213 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*127);