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36 * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
50 #include "kernelutil_x86_avx_128_fma_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3W3_VF_avx_128_fma_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwCSTab_GeomW3W3_VF_avx_128_fma_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
84 __m128 fscal,rcutoff,rcutoff2,jidxall;
86 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
91 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
92 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
93 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
94 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
95 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
96 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
97 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
98 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
99 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
100 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
101 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
102 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
103 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
104 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
105 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
106 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
109 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
112 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
113 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
115 __m128i ifour = _mm_set1_epi32(4);
116 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
119 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
120 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
122 __m128 dummy_mask,cutoff_mask;
123 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
124 __m128 one = _mm_set1_ps(1.0);
125 __m128 two = _mm_set1_ps(2.0);
131 jindex = nlist->jindex;
133 shiftidx = nlist->shift;
135 shiftvec = fr->shift_vec[0];
136 fshift = fr->fshift[0];
137 facel = _mm_set1_ps(fr->epsfac);
138 charge = mdatoms->chargeA;
139 nvdwtype = fr->ntype;
141 vdwtype = mdatoms->typeA;
143 vftab = kernel_data->table_vdw->data;
144 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
146 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
147 beta = _mm_set1_ps(fr->ic->ewaldcoeff);
148 beta2 = _mm_mul_ps(beta,beta);
149 beta3 = _mm_mul_ps(beta,beta2);
150 ewtab = fr->ic->tabq_coul_FDV0;
151 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
152 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
154 /* Setup water-specific parameters */
155 inr = nlist->iinr[0];
156 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
157 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
158 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
159 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
161 jq0 = _mm_set1_ps(charge[inr+0]);
162 jq1 = _mm_set1_ps(charge[inr+1]);
163 jq2 = _mm_set1_ps(charge[inr+2]);
164 vdwjidx0A = 2*vdwtype[inr+0];
165 qq00 = _mm_mul_ps(iq0,jq0);
166 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
167 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
168 qq01 = _mm_mul_ps(iq0,jq1);
169 qq02 = _mm_mul_ps(iq0,jq2);
170 qq10 = _mm_mul_ps(iq1,jq0);
171 qq11 = _mm_mul_ps(iq1,jq1);
172 qq12 = _mm_mul_ps(iq1,jq2);
173 qq20 = _mm_mul_ps(iq2,jq0);
174 qq21 = _mm_mul_ps(iq2,jq1);
175 qq22 = _mm_mul_ps(iq2,jq2);
177 /* Avoid stupid compiler warnings */
178 jnrA = jnrB = jnrC = jnrD = 0;
187 for(iidx=0;iidx<4*DIM;iidx++)
192 /* Start outer loop over neighborlists */
193 for(iidx=0; iidx<nri; iidx++)
195 /* Load shift vector for this list */
196 i_shift_offset = DIM*shiftidx[iidx];
198 /* Load limits for loop over neighbors */
199 j_index_start = jindex[iidx];
200 j_index_end = jindex[iidx+1];
202 /* Get outer coordinate index */
204 i_coord_offset = DIM*inr;
206 /* Load i particle coords and add shift vector */
207 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
208 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
210 fix0 = _mm_setzero_ps();
211 fiy0 = _mm_setzero_ps();
212 fiz0 = _mm_setzero_ps();
213 fix1 = _mm_setzero_ps();
214 fiy1 = _mm_setzero_ps();
215 fiz1 = _mm_setzero_ps();
216 fix2 = _mm_setzero_ps();
217 fiy2 = _mm_setzero_ps();
218 fiz2 = _mm_setzero_ps();
220 /* Reset potential sums */
221 velecsum = _mm_setzero_ps();
222 vvdwsum = _mm_setzero_ps();
224 /* Start inner kernel loop */
225 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
228 /* Get j neighbor index, and coordinate index */
233 j_coord_offsetA = DIM*jnrA;
234 j_coord_offsetB = DIM*jnrB;
235 j_coord_offsetC = DIM*jnrC;
236 j_coord_offsetD = DIM*jnrD;
238 /* load j atom coordinates */
239 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
240 x+j_coord_offsetC,x+j_coord_offsetD,
241 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
243 /* Calculate displacement vector */
244 dx00 = _mm_sub_ps(ix0,jx0);
245 dy00 = _mm_sub_ps(iy0,jy0);
246 dz00 = _mm_sub_ps(iz0,jz0);
247 dx01 = _mm_sub_ps(ix0,jx1);
248 dy01 = _mm_sub_ps(iy0,jy1);
249 dz01 = _mm_sub_ps(iz0,jz1);
250 dx02 = _mm_sub_ps(ix0,jx2);
251 dy02 = _mm_sub_ps(iy0,jy2);
252 dz02 = _mm_sub_ps(iz0,jz2);
253 dx10 = _mm_sub_ps(ix1,jx0);
254 dy10 = _mm_sub_ps(iy1,jy0);
255 dz10 = _mm_sub_ps(iz1,jz0);
256 dx11 = _mm_sub_ps(ix1,jx1);
257 dy11 = _mm_sub_ps(iy1,jy1);
258 dz11 = _mm_sub_ps(iz1,jz1);
259 dx12 = _mm_sub_ps(ix1,jx2);
260 dy12 = _mm_sub_ps(iy1,jy2);
261 dz12 = _mm_sub_ps(iz1,jz2);
262 dx20 = _mm_sub_ps(ix2,jx0);
263 dy20 = _mm_sub_ps(iy2,jy0);
264 dz20 = _mm_sub_ps(iz2,jz0);
265 dx21 = _mm_sub_ps(ix2,jx1);
266 dy21 = _mm_sub_ps(iy2,jy1);
267 dz21 = _mm_sub_ps(iz2,jz1);
268 dx22 = _mm_sub_ps(ix2,jx2);
269 dy22 = _mm_sub_ps(iy2,jy2);
270 dz22 = _mm_sub_ps(iz2,jz2);
272 /* Calculate squared distance and things based on it */
273 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
274 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
275 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
276 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
277 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
278 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
279 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
280 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
281 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
283 rinv00 = gmx_mm_invsqrt_ps(rsq00);
284 rinv01 = gmx_mm_invsqrt_ps(rsq01);
285 rinv02 = gmx_mm_invsqrt_ps(rsq02);
286 rinv10 = gmx_mm_invsqrt_ps(rsq10);
287 rinv11 = gmx_mm_invsqrt_ps(rsq11);
288 rinv12 = gmx_mm_invsqrt_ps(rsq12);
289 rinv20 = gmx_mm_invsqrt_ps(rsq20);
290 rinv21 = gmx_mm_invsqrt_ps(rsq21);
291 rinv22 = gmx_mm_invsqrt_ps(rsq22);
293 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
294 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
295 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
296 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
297 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
298 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
299 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
300 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
301 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
303 fjx0 = _mm_setzero_ps();
304 fjy0 = _mm_setzero_ps();
305 fjz0 = _mm_setzero_ps();
306 fjx1 = _mm_setzero_ps();
307 fjy1 = _mm_setzero_ps();
308 fjz1 = _mm_setzero_ps();
309 fjx2 = _mm_setzero_ps();
310 fjy2 = _mm_setzero_ps();
311 fjz2 = _mm_setzero_ps();
313 /**************************
314 * CALCULATE INTERACTIONS *
315 **************************/
317 r00 = _mm_mul_ps(rsq00,rinv00);
319 /* Calculate table index by multiplying r with table scale and truncate to integer */
320 rt = _mm_mul_ps(r00,vftabscale);
321 vfitab = _mm_cvttps_epi32(rt);
323 vfeps = _mm_frcz_ps(rt);
325 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
327 twovfeps = _mm_add_ps(vfeps,vfeps);
328 vfitab = _mm_slli_epi32(vfitab,3);
330 /* EWALD ELECTROSTATICS */
332 /* Analytical PME correction */
333 zeta2 = _mm_mul_ps(beta2,rsq00);
334 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
335 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
336 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
337 felec = _mm_mul_ps(qq00,felec);
338 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
339 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
340 velec = _mm_mul_ps(qq00,velec);
342 /* CUBIC SPLINE TABLE DISPERSION */
343 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
344 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
345 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
346 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
347 _MM_TRANSPOSE4_PS(Y,F,G,H);
348 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
349 VV = _mm_macc_ps(vfeps,Fp,Y);
350 vvdw6 = _mm_mul_ps(c6_00,VV);
351 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
352 fvdw6 = _mm_mul_ps(c6_00,FF);
354 /* CUBIC SPLINE TABLE REPULSION */
355 vfitab = _mm_add_epi32(vfitab,ifour);
356 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
357 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
358 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
359 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
360 _MM_TRANSPOSE4_PS(Y,F,G,H);
361 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
362 VV = _mm_macc_ps(vfeps,Fp,Y);
363 vvdw12 = _mm_mul_ps(c12_00,VV);
364 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
365 fvdw12 = _mm_mul_ps(c12_00,FF);
366 vvdw = _mm_add_ps(vvdw12,vvdw6);
367 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
369 /* Update potential sum for this i atom from the interaction with this j atom. */
370 velecsum = _mm_add_ps(velecsum,velec);
371 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
373 fscal = _mm_add_ps(felec,fvdw);
375 /* Update vectorial force */
376 fix0 = _mm_macc_ps(dx00,fscal,fix0);
377 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
378 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
380 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
381 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
382 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
384 /**************************
385 * CALCULATE INTERACTIONS *
386 **************************/
388 r01 = _mm_mul_ps(rsq01,rinv01);
390 /* EWALD ELECTROSTATICS */
392 /* Analytical PME correction */
393 zeta2 = _mm_mul_ps(beta2,rsq01);
394 rinv3 = _mm_mul_ps(rinvsq01,rinv01);
395 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
396 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
397 felec = _mm_mul_ps(qq01,felec);
398 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
399 velec = _mm_nmacc_ps(pmecorrV,beta,rinv01);
400 velec = _mm_mul_ps(qq01,velec);
402 /* Update potential sum for this i atom from the interaction with this j atom. */
403 velecsum = _mm_add_ps(velecsum,velec);
407 /* Update vectorial force */
408 fix0 = _mm_macc_ps(dx01,fscal,fix0);
409 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
410 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
412 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
413 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
414 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
416 /**************************
417 * CALCULATE INTERACTIONS *
418 **************************/
420 r02 = _mm_mul_ps(rsq02,rinv02);
422 /* EWALD ELECTROSTATICS */
424 /* Analytical PME correction */
425 zeta2 = _mm_mul_ps(beta2,rsq02);
426 rinv3 = _mm_mul_ps(rinvsq02,rinv02);
427 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
428 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
429 felec = _mm_mul_ps(qq02,felec);
430 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
431 velec = _mm_nmacc_ps(pmecorrV,beta,rinv02);
432 velec = _mm_mul_ps(qq02,velec);
434 /* Update potential sum for this i atom from the interaction with this j atom. */
435 velecsum = _mm_add_ps(velecsum,velec);
439 /* Update vectorial force */
440 fix0 = _mm_macc_ps(dx02,fscal,fix0);
441 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
442 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
444 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
445 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
446 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
448 /**************************
449 * CALCULATE INTERACTIONS *
450 **************************/
452 r10 = _mm_mul_ps(rsq10,rinv10);
454 /* EWALD ELECTROSTATICS */
456 /* Analytical PME correction */
457 zeta2 = _mm_mul_ps(beta2,rsq10);
458 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
459 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
460 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
461 felec = _mm_mul_ps(qq10,felec);
462 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
463 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
464 velec = _mm_mul_ps(qq10,velec);
466 /* Update potential sum for this i atom from the interaction with this j atom. */
467 velecsum = _mm_add_ps(velecsum,velec);
471 /* Update vectorial force */
472 fix1 = _mm_macc_ps(dx10,fscal,fix1);
473 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
474 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
476 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
477 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
478 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
480 /**************************
481 * CALCULATE INTERACTIONS *
482 **************************/
484 r11 = _mm_mul_ps(rsq11,rinv11);
486 /* EWALD ELECTROSTATICS */
488 /* Analytical PME correction */
489 zeta2 = _mm_mul_ps(beta2,rsq11);
490 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
491 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
492 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
493 felec = _mm_mul_ps(qq11,felec);
494 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
495 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
496 velec = _mm_mul_ps(qq11,velec);
498 /* Update potential sum for this i atom from the interaction with this j atom. */
499 velecsum = _mm_add_ps(velecsum,velec);
503 /* Update vectorial force */
504 fix1 = _mm_macc_ps(dx11,fscal,fix1);
505 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
506 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
508 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
509 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
510 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
512 /**************************
513 * CALCULATE INTERACTIONS *
514 **************************/
516 r12 = _mm_mul_ps(rsq12,rinv12);
518 /* EWALD ELECTROSTATICS */
520 /* Analytical PME correction */
521 zeta2 = _mm_mul_ps(beta2,rsq12);
522 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
523 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
524 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
525 felec = _mm_mul_ps(qq12,felec);
526 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
527 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
528 velec = _mm_mul_ps(qq12,velec);
530 /* Update potential sum for this i atom from the interaction with this j atom. */
531 velecsum = _mm_add_ps(velecsum,velec);
535 /* Update vectorial force */
536 fix1 = _mm_macc_ps(dx12,fscal,fix1);
537 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
538 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
540 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
541 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
542 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
544 /**************************
545 * CALCULATE INTERACTIONS *
546 **************************/
548 r20 = _mm_mul_ps(rsq20,rinv20);
550 /* EWALD ELECTROSTATICS */
552 /* Analytical PME correction */
553 zeta2 = _mm_mul_ps(beta2,rsq20);
554 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
555 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
556 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
557 felec = _mm_mul_ps(qq20,felec);
558 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
559 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
560 velec = _mm_mul_ps(qq20,velec);
562 /* Update potential sum for this i atom from the interaction with this j atom. */
563 velecsum = _mm_add_ps(velecsum,velec);
567 /* Update vectorial force */
568 fix2 = _mm_macc_ps(dx20,fscal,fix2);
569 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
570 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
572 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
573 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
574 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
576 /**************************
577 * CALCULATE INTERACTIONS *
578 **************************/
580 r21 = _mm_mul_ps(rsq21,rinv21);
582 /* EWALD ELECTROSTATICS */
584 /* Analytical PME correction */
585 zeta2 = _mm_mul_ps(beta2,rsq21);
586 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
587 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
588 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
589 felec = _mm_mul_ps(qq21,felec);
590 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
591 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
592 velec = _mm_mul_ps(qq21,velec);
594 /* Update potential sum for this i atom from the interaction with this j atom. */
595 velecsum = _mm_add_ps(velecsum,velec);
599 /* Update vectorial force */
600 fix2 = _mm_macc_ps(dx21,fscal,fix2);
601 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
602 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
604 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
605 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
606 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
608 /**************************
609 * CALCULATE INTERACTIONS *
610 **************************/
612 r22 = _mm_mul_ps(rsq22,rinv22);
614 /* EWALD ELECTROSTATICS */
616 /* Analytical PME correction */
617 zeta2 = _mm_mul_ps(beta2,rsq22);
618 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
619 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
620 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
621 felec = _mm_mul_ps(qq22,felec);
622 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
623 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
624 velec = _mm_mul_ps(qq22,velec);
626 /* Update potential sum for this i atom from the interaction with this j atom. */
627 velecsum = _mm_add_ps(velecsum,velec);
631 /* Update vectorial force */
632 fix2 = _mm_macc_ps(dx22,fscal,fix2);
633 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
634 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
636 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
637 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
638 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
640 fjptrA = f+j_coord_offsetA;
641 fjptrB = f+j_coord_offsetB;
642 fjptrC = f+j_coord_offsetC;
643 fjptrD = f+j_coord_offsetD;
645 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
646 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
648 /* Inner loop uses 295 flops */
654 /* Get j neighbor index, and coordinate index */
655 jnrlistA = jjnr[jidx];
656 jnrlistB = jjnr[jidx+1];
657 jnrlistC = jjnr[jidx+2];
658 jnrlistD = jjnr[jidx+3];
659 /* Sign of each element will be negative for non-real atoms.
660 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
661 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
663 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
664 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
665 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
666 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
667 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
668 j_coord_offsetA = DIM*jnrA;
669 j_coord_offsetB = DIM*jnrB;
670 j_coord_offsetC = DIM*jnrC;
671 j_coord_offsetD = DIM*jnrD;
673 /* load j atom coordinates */
674 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
675 x+j_coord_offsetC,x+j_coord_offsetD,
676 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
678 /* Calculate displacement vector */
679 dx00 = _mm_sub_ps(ix0,jx0);
680 dy00 = _mm_sub_ps(iy0,jy0);
681 dz00 = _mm_sub_ps(iz0,jz0);
682 dx01 = _mm_sub_ps(ix0,jx1);
683 dy01 = _mm_sub_ps(iy0,jy1);
684 dz01 = _mm_sub_ps(iz0,jz1);
685 dx02 = _mm_sub_ps(ix0,jx2);
686 dy02 = _mm_sub_ps(iy0,jy2);
687 dz02 = _mm_sub_ps(iz0,jz2);
688 dx10 = _mm_sub_ps(ix1,jx0);
689 dy10 = _mm_sub_ps(iy1,jy0);
690 dz10 = _mm_sub_ps(iz1,jz0);
691 dx11 = _mm_sub_ps(ix1,jx1);
692 dy11 = _mm_sub_ps(iy1,jy1);
693 dz11 = _mm_sub_ps(iz1,jz1);
694 dx12 = _mm_sub_ps(ix1,jx2);
695 dy12 = _mm_sub_ps(iy1,jy2);
696 dz12 = _mm_sub_ps(iz1,jz2);
697 dx20 = _mm_sub_ps(ix2,jx0);
698 dy20 = _mm_sub_ps(iy2,jy0);
699 dz20 = _mm_sub_ps(iz2,jz0);
700 dx21 = _mm_sub_ps(ix2,jx1);
701 dy21 = _mm_sub_ps(iy2,jy1);
702 dz21 = _mm_sub_ps(iz2,jz1);
703 dx22 = _mm_sub_ps(ix2,jx2);
704 dy22 = _mm_sub_ps(iy2,jy2);
705 dz22 = _mm_sub_ps(iz2,jz2);
707 /* Calculate squared distance and things based on it */
708 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
709 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
710 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
711 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
712 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
713 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
714 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
715 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
716 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
718 rinv00 = gmx_mm_invsqrt_ps(rsq00);
719 rinv01 = gmx_mm_invsqrt_ps(rsq01);
720 rinv02 = gmx_mm_invsqrt_ps(rsq02);
721 rinv10 = gmx_mm_invsqrt_ps(rsq10);
722 rinv11 = gmx_mm_invsqrt_ps(rsq11);
723 rinv12 = gmx_mm_invsqrt_ps(rsq12);
724 rinv20 = gmx_mm_invsqrt_ps(rsq20);
725 rinv21 = gmx_mm_invsqrt_ps(rsq21);
726 rinv22 = gmx_mm_invsqrt_ps(rsq22);
728 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
729 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
730 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
731 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
732 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
733 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
734 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
735 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
736 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
738 fjx0 = _mm_setzero_ps();
739 fjy0 = _mm_setzero_ps();
740 fjz0 = _mm_setzero_ps();
741 fjx1 = _mm_setzero_ps();
742 fjy1 = _mm_setzero_ps();
743 fjz1 = _mm_setzero_ps();
744 fjx2 = _mm_setzero_ps();
745 fjy2 = _mm_setzero_ps();
746 fjz2 = _mm_setzero_ps();
748 /**************************
749 * CALCULATE INTERACTIONS *
750 **************************/
752 r00 = _mm_mul_ps(rsq00,rinv00);
753 r00 = _mm_andnot_ps(dummy_mask,r00);
755 /* Calculate table index by multiplying r with table scale and truncate to integer */
756 rt = _mm_mul_ps(r00,vftabscale);
757 vfitab = _mm_cvttps_epi32(rt);
759 vfeps = _mm_frcz_ps(rt);
761 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
763 twovfeps = _mm_add_ps(vfeps,vfeps);
764 vfitab = _mm_slli_epi32(vfitab,3);
766 /* EWALD ELECTROSTATICS */
768 /* Analytical PME correction */
769 zeta2 = _mm_mul_ps(beta2,rsq00);
770 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
771 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
772 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
773 felec = _mm_mul_ps(qq00,felec);
774 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
775 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
776 velec = _mm_mul_ps(qq00,velec);
778 /* CUBIC SPLINE TABLE DISPERSION */
779 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
780 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
781 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
782 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
783 _MM_TRANSPOSE4_PS(Y,F,G,H);
784 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
785 VV = _mm_macc_ps(vfeps,Fp,Y);
786 vvdw6 = _mm_mul_ps(c6_00,VV);
787 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
788 fvdw6 = _mm_mul_ps(c6_00,FF);
790 /* CUBIC SPLINE TABLE REPULSION */
791 vfitab = _mm_add_epi32(vfitab,ifour);
792 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
793 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
794 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
795 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
796 _MM_TRANSPOSE4_PS(Y,F,G,H);
797 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
798 VV = _mm_macc_ps(vfeps,Fp,Y);
799 vvdw12 = _mm_mul_ps(c12_00,VV);
800 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
801 fvdw12 = _mm_mul_ps(c12_00,FF);
802 vvdw = _mm_add_ps(vvdw12,vvdw6);
803 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
805 /* Update potential sum for this i atom from the interaction with this j atom. */
806 velec = _mm_andnot_ps(dummy_mask,velec);
807 velecsum = _mm_add_ps(velecsum,velec);
808 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
809 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
811 fscal = _mm_add_ps(felec,fvdw);
813 fscal = _mm_andnot_ps(dummy_mask,fscal);
815 /* Update vectorial force */
816 fix0 = _mm_macc_ps(dx00,fscal,fix0);
817 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
818 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
820 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
821 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
822 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
824 /**************************
825 * CALCULATE INTERACTIONS *
826 **************************/
828 r01 = _mm_mul_ps(rsq01,rinv01);
829 r01 = _mm_andnot_ps(dummy_mask,r01);
831 /* EWALD ELECTROSTATICS */
833 /* Analytical PME correction */
834 zeta2 = _mm_mul_ps(beta2,rsq01);
835 rinv3 = _mm_mul_ps(rinvsq01,rinv01);
836 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
837 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
838 felec = _mm_mul_ps(qq01,felec);
839 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
840 velec = _mm_nmacc_ps(pmecorrV,beta,rinv01);
841 velec = _mm_mul_ps(qq01,velec);
843 /* Update potential sum for this i atom from the interaction with this j atom. */
844 velec = _mm_andnot_ps(dummy_mask,velec);
845 velecsum = _mm_add_ps(velecsum,velec);
849 fscal = _mm_andnot_ps(dummy_mask,fscal);
851 /* Update vectorial force */
852 fix0 = _mm_macc_ps(dx01,fscal,fix0);
853 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
854 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
856 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
857 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
858 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
860 /**************************
861 * CALCULATE INTERACTIONS *
862 **************************/
864 r02 = _mm_mul_ps(rsq02,rinv02);
865 r02 = _mm_andnot_ps(dummy_mask,r02);
867 /* EWALD ELECTROSTATICS */
869 /* Analytical PME correction */
870 zeta2 = _mm_mul_ps(beta2,rsq02);
871 rinv3 = _mm_mul_ps(rinvsq02,rinv02);
872 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
873 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
874 felec = _mm_mul_ps(qq02,felec);
875 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
876 velec = _mm_nmacc_ps(pmecorrV,beta,rinv02);
877 velec = _mm_mul_ps(qq02,velec);
879 /* Update potential sum for this i atom from the interaction with this j atom. */
880 velec = _mm_andnot_ps(dummy_mask,velec);
881 velecsum = _mm_add_ps(velecsum,velec);
885 fscal = _mm_andnot_ps(dummy_mask,fscal);
887 /* Update vectorial force */
888 fix0 = _mm_macc_ps(dx02,fscal,fix0);
889 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
890 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
892 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
893 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
894 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
896 /**************************
897 * CALCULATE INTERACTIONS *
898 **************************/
900 r10 = _mm_mul_ps(rsq10,rinv10);
901 r10 = _mm_andnot_ps(dummy_mask,r10);
903 /* EWALD ELECTROSTATICS */
905 /* Analytical PME correction */
906 zeta2 = _mm_mul_ps(beta2,rsq10);
907 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
908 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
909 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
910 felec = _mm_mul_ps(qq10,felec);
911 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
912 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
913 velec = _mm_mul_ps(qq10,velec);
915 /* Update potential sum for this i atom from the interaction with this j atom. */
916 velec = _mm_andnot_ps(dummy_mask,velec);
917 velecsum = _mm_add_ps(velecsum,velec);
921 fscal = _mm_andnot_ps(dummy_mask,fscal);
923 /* Update vectorial force */
924 fix1 = _mm_macc_ps(dx10,fscal,fix1);
925 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
926 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
928 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
929 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
930 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
932 /**************************
933 * CALCULATE INTERACTIONS *
934 **************************/
936 r11 = _mm_mul_ps(rsq11,rinv11);
937 r11 = _mm_andnot_ps(dummy_mask,r11);
939 /* EWALD ELECTROSTATICS */
941 /* Analytical PME correction */
942 zeta2 = _mm_mul_ps(beta2,rsq11);
943 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
944 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
945 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
946 felec = _mm_mul_ps(qq11,felec);
947 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
948 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
949 velec = _mm_mul_ps(qq11,velec);
951 /* Update potential sum for this i atom from the interaction with this j atom. */
952 velec = _mm_andnot_ps(dummy_mask,velec);
953 velecsum = _mm_add_ps(velecsum,velec);
957 fscal = _mm_andnot_ps(dummy_mask,fscal);
959 /* Update vectorial force */
960 fix1 = _mm_macc_ps(dx11,fscal,fix1);
961 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
962 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
964 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
965 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
966 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
968 /**************************
969 * CALCULATE INTERACTIONS *
970 **************************/
972 r12 = _mm_mul_ps(rsq12,rinv12);
973 r12 = _mm_andnot_ps(dummy_mask,r12);
975 /* EWALD ELECTROSTATICS */
977 /* Analytical PME correction */
978 zeta2 = _mm_mul_ps(beta2,rsq12);
979 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
980 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
981 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
982 felec = _mm_mul_ps(qq12,felec);
983 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
984 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
985 velec = _mm_mul_ps(qq12,velec);
987 /* Update potential sum for this i atom from the interaction with this j atom. */
988 velec = _mm_andnot_ps(dummy_mask,velec);
989 velecsum = _mm_add_ps(velecsum,velec);
993 fscal = _mm_andnot_ps(dummy_mask,fscal);
995 /* Update vectorial force */
996 fix1 = _mm_macc_ps(dx12,fscal,fix1);
997 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
998 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1000 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1001 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1002 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1004 /**************************
1005 * CALCULATE INTERACTIONS *
1006 **************************/
1008 r20 = _mm_mul_ps(rsq20,rinv20);
1009 r20 = _mm_andnot_ps(dummy_mask,r20);
1011 /* EWALD ELECTROSTATICS */
1013 /* Analytical PME correction */
1014 zeta2 = _mm_mul_ps(beta2,rsq20);
1015 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
1016 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1017 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1018 felec = _mm_mul_ps(qq20,felec);
1019 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1020 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
1021 velec = _mm_mul_ps(qq20,velec);
1023 /* Update potential sum for this i atom from the interaction with this j atom. */
1024 velec = _mm_andnot_ps(dummy_mask,velec);
1025 velecsum = _mm_add_ps(velecsum,velec);
1029 fscal = _mm_andnot_ps(dummy_mask,fscal);
1031 /* Update vectorial force */
1032 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1033 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1034 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1036 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1037 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1038 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1040 /**************************
1041 * CALCULATE INTERACTIONS *
1042 **************************/
1044 r21 = _mm_mul_ps(rsq21,rinv21);
1045 r21 = _mm_andnot_ps(dummy_mask,r21);
1047 /* EWALD ELECTROSTATICS */
1049 /* Analytical PME correction */
1050 zeta2 = _mm_mul_ps(beta2,rsq21);
1051 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1052 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1053 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1054 felec = _mm_mul_ps(qq21,felec);
1055 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1056 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
1057 velec = _mm_mul_ps(qq21,velec);
1059 /* Update potential sum for this i atom from the interaction with this j atom. */
1060 velec = _mm_andnot_ps(dummy_mask,velec);
1061 velecsum = _mm_add_ps(velecsum,velec);
1065 fscal = _mm_andnot_ps(dummy_mask,fscal);
1067 /* Update vectorial force */
1068 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1069 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1070 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1072 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1073 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1074 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1076 /**************************
1077 * CALCULATE INTERACTIONS *
1078 **************************/
1080 r22 = _mm_mul_ps(rsq22,rinv22);
1081 r22 = _mm_andnot_ps(dummy_mask,r22);
1083 /* EWALD ELECTROSTATICS */
1085 /* Analytical PME correction */
1086 zeta2 = _mm_mul_ps(beta2,rsq22);
1087 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1088 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1089 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1090 felec = _mm_mul_ps(qq22,felec);
1091 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1092 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
1093 velec = _mm_mul_ps(qq22,velec);
1095 /* Update potential sum for this i atom from the interaction with this j atom. */
1096 velec = _mm_andnot_ps(dummy_mask,velec);
1097 velecsum = _mm_add_ps(velecsum,velec);
1101 fscal = _mm_andnot_ps(dummy_mask,fscal);
1103 /* Update vectorial force */
1104 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1105 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1106 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1108 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1109 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1110 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1112 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1113 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1114 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1115 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1117 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1118 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1120 /* Inner loop uses 304 flops */
1123 /* End of innermost loop */
1125 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1126 f+i_coord_offset,fshift+i_shift_offset);
1129 /* Update potential energies */
1130 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1131 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1133 /* Increment number of inner iterations */
1134 inneriter += j_index_end - j_index_start;
1136 /* Outer loop uses 20 flops */
1139 /* Increment number of outer iterations */
1142 /* Update outer/inner flops */
1144 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*304);
1147 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3W3_F_avx_128_fma_single
1148 * Electrostatics interaction: Ewald
1149 * VdW interaction: CubicSplineTable
1150 * Geometry: Water3-Water3
1151 * Calculate force/pot: Force
1154 nb_kernel_ElecEw_VdwCSTab_GeomW3W3_F_avx_128_fma_single
1155 (t_nblist * gmx_restrict nlist,
1156 rvec * gmx_restrict xx,
1157 rvec * gmx_restrict ff,
1158 t_forcerec * gmx_restrict fr,
1159 t_mdatoms * gmx_restrict mdatoms,
1160 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1161 t_nrnb * gmx_restrict nrnb)
1163 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1164 * just 0 for non-waters.
1165 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1166 * jnr indices corresponding to data put in the four positions in the SIMD register.
1168 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1169 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1170 int jnrA,jnrB,jnrC,jnrD;
1171 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1172 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1173 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1174 real rcutoff_scalar;
1175 real *shiftvec,*fshift,*x,*f;
1176 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1177 real scratch[4*DIM];
1178 __m128 fscal,rcutoff,rcutoff2,jidxall;
1180 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1182 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1184 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1185 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1186 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1187 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1188 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1189 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1190 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1191 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1192 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1193 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1194 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1195 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1196 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1197 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1198 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1199 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1200 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1203 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1206 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1207 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1209 __m128i ifour = _mm_set1_epi32(4);
1210 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
1213 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1214 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1216 __m128 dummy_mask,cutoff_mask;
1217 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1218 __m128 one = _mm_set1_ps(1.0);
1219 __m128 two = _mm_set1_ps(2.0);
1225 jindex = nlist->jindex;
1227 shiftidx = nlist->shift;
1229 shiftvec = fr->shift_vec[0];
1230 fshift = fr->fshift[0];
1231 facel = _mm_set1_ps(fr->epsfac);
1232 charge = mdatoms->chargeA;
1233 nvdwtype = fr->ntype;
1234 vdwparam = fr->nbfp;
1235 vdwtype = mdatoms->typeA;
1237 vftab = kernel_data->table_vdw->data;
1238 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
1240 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1241 beta = _mm_set1_ps(fr->ic->ewaldcoeff);
1242 beta2 = _mm_mul_ps(beta,beta);
1243 beta3 = _mm_mul_ps(beta,beta2);
1244 ewtab = fr->ic->tabq_coul_F;
1245 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1246 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1248 /* Setup water-specific parameters */
1249 inr = nlist->iinr[0];
1250 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1251 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1252 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1253 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1255 jq0 = _mm_set1_ps(charge[inr+0]);
1256 jq1 = _mm_set1_ps(charge[inr+1]);
1257 jq2 = _mm_set1_ps(charge[inr+2]);
1258 vdwjidx0A = 2*vdwtype[inr+0];
1259 qq00 = _mm_mul_ps(iq0,jq0);
1260 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1261 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1262 qq01 = _mm_mul_ps(iq0,jq1);
1263 qq02 = _mm_mul_ps(iq0,jq2);
1264 qq10 = _mm_mul_ps(iq1,jq0);
1265 qq11 = _mm_mul_ps(iq1,jq1);
1266 qq12 = _mm_mul_ps(iq1,jq2);
1267 qq20 = _mm_mul_ps(iq2,jq0);
1268 qq21 = _mm_mul_ps(iq2,jq1);
1269 qq22 = _mm_mul_ps(iq2,jq2);
1271 /* Avoid stupid compiler warnings */
1272 jnrA = jnrB = jnrC = jnrD = 0;
1273 j_coord_offsetA = 0;
1274 j_coord_offsetB = 0;
1275 j_coord_offsetC = 0;
1276 j_coord_offsetD = 0;
1281 for(iidx=0;iidx<4*DIM;iidx++)
1283 scratch[iidx] = 0.0;
1286 /* Start outer loop over neighborlists */
1287 for(iidx=0; iidx<nri; iidx++)
1289 /* Load shift vector for this list */
1290 i_shift_offset = DIM*shiftidx[iidx];
1292 /* Load limits for loop over neighbors */
1293 j_index_start = jindex[iidx];
1294 j_index_end = jindex[iidx+1];
1296 /* Get outer coordinate index */
1298 i_coord_offset = DIM*inr;
1300 /* Load i particle coords and add shift vector */
1301 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1302 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1304 fix0 = _mm_setzero_ps();
1305 fiy0 = _mm_setzero_ps();
1306 fiz0 = _mm_setzero_ps();
1307 fix1 = _mm_setzero_ps();
1308 fiy1 = _mm_setzero_ps();
1309 fiz1 = _mm_setzero_ps();
1310 fix2 = _mm_setzero_ps();
1311 fiy2 = _mm_setzero_ps();
1312 fiz2 = _mm_setzero_ps();
1314 /* Start inner kernel loop */
1315 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1318 /* Get j neighbor index, and coordinate index */
1320 jnrB = jjnr[jidx+1];
1321 jnrC = jjnr[jidx+2];
1322 jnrD = jjnr[jidx+3];
1323 j_coord_offsetA = DIM*jnrA;
1324 j_coord_offsetB = DIM*jnrB;
1325 j_coord_offsetC = DIM*jnrC;
1326 j_coord_offsetD = DIM*jnrD;
1328 /* load j atom coordinates */
1329 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1330 x+j_coord_offsetC,x+j_coord_offsetD,
1331 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1333 /* Calculate displacement vector */
1334 dx00 = _mm_sub_ps(ix0,jx0);
1335 dy00 = _mm_sub_ps(iy0,jy0);
1336 dz00 = _mm_sub_ps(iz0,jz0);
1337 dx01 = _mm_sub_ps(ix0,jx1);
1338 dy01 = _mm_sub_ps(iy0,jy1);
1339 dz01 = _mm_sub_ps(iz0,jz1);
1340 dx02 = _mm_sub_ps(ix0,jx2);
1341 dy02 = _mm_sub_ps(iy0,jy2);
1342 dz02 = _mm_sub_ps(iz0,jz2);
1343 dx10 = _mm_sub_ps(ix1,jx0);
1344 dy10 = _mm_sub_ps(iy1,jy0);
1345 dz10 = _mm_sub_ps(iz1,jz0);
1346 dx11 = _mm_sub_ps(ix1,jx1);
1347 dy11 = _mm_sub_ps(iy1,jy1);
1348 dz11 = _mm_sub_ps(iz1,jz1);
1349 dx12 = _mm_sub_ps(ix1,jx2);
1350 dy12 = _mm_sub_ps(iy1,jy2);
1351 dz12 = _mm_sub_ps(iz1,jz2);
1352 dx20 = _mm_sub_ps(ix2,jx0);
1353 dy20 = _mm_sub_ps(iy2,jy0);
1354 dz20 = _mm_sub_ps(iz2,jz0);
1355 dx21 = _mm_sub_ps(ix2,jx1);
1356 dy21 = _mm_sub_ps(iy2,jy1);
1357 dz21 = _mm_sub_ps(iz2,jz1);
1358 dx22 = _mm_sub_ps(ix2,jx2);
1359 dy22 = _mm_sub_ps(iy2,jy2);
1360 dz22 = _mm_sub_ps(iz2,jz2);
1362 /* Calculate squared distance and things based on it */
1363 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1364 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1365 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1366 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1367 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1368 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1369 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1370 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1371 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1373 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1374 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1375 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1376 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1377 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1378 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1379 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1380 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1381 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1383 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1384 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1385 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1386 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1387 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1388 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1389 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1390 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1391 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1393 fjx0 = _mm_setzero_ps();
1394 fjy0 = _mm_setzero_ps();
1395 fjz0 = _mm_setzero_ps();
1396 fjx1 = _mm_setzero_ps();
1397 fjy1 = _mm_setzero_ps();
1398 fjz1 = _mm_setzero_ps();
1399 fjx2 = _mm_setzero_ps();
1400 fjy2 = _mm_setzero_ps();
1401 fjz2 = _mm_setzero_ps();
1403 /**************************
1404 * CALCULATE INTERACTIONS *
1405 **************************/
1407 r00 = _mm_mul_ps(rsq00,rinv00);
1409 /* Calculate table index by multiplying r with table scale and truncate to integer */
1410 rt = _mm_mul_ps(r00,vftabscale);
1411 vfitab = _mm_cvttps_epi32(rt);
1413 vfeps = _mm_frcz_ps(rt);
1415 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1417 twovfeps = _mm_add_ps(vfeps,vfeps);
1418 vfitab = _mm_slli_epi32(vfitab,3);
1420 /* EWALD ELECTROSTATICS */
1422 /* Analytical PME correction */
1423 zeta2 = _mm_mul_ps(beta2,rsq00);
1424 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
1425 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1426 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1427 felec = _mm_mul_ps(qq00,felec);
1429 /* CUBIC SPLINE TABLE DISPERSION */
1430 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1431 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1432 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1433 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1434 _MM_TRANSPOSE4_PS(Y,F,G,H);
1435 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1436 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1437 fvdw6 = _mm_mul_ps(c6_00,FF);
1439 /* CUBIC SPLINE TABLE REPULSION */
1440 vfitab = _mm_add_epi32(vfitab,ifour);
1441 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1442 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1443 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1444 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1445 _MM_TRANSPOSE4_PS(Y,F,G,H);
1446 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1447 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1448 fvdw12 = _mm_mul_ps(c12_00,FF);
1449 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1451 fscal = _mm_add_ps(felec,fvdw);
1453 /* Update vectorial force */
1454 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1455 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1456 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1458 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1459 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1460 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1462 /**************************
1463 * CALCULATE INTERACTIONS *
1464 **************************/
1466 r01 = _mm_mul_ps(rsq01,rinv01);
1468 /* EWALD ELECTROSTATICS */
1470 /* Analytical PME correction */
1471 zeta2 = _mm_mul_ps(beta2,rsq01);
1472 rinv3 = _mm_mul_ps(rinvsq01,rinv01);
1473 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1474 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1475 felec = _mm_mul_ps(qq01,felec);
1479 /* Update vectorial force */
1480 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1481 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1482 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1484 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1485 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1486 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1488 /**************************
1489 * CALCULATE INTERACTIONS *
1490 **************************/
1492 r02 = _mm_mul_ps(rsq02,rinv02);
1494 /* EWALD ELECTROSTATICS */
1496 /* Analytical PME correction */
1497 zeta2 = _mm_mul_ps(beta2,rsq02);
1498 rinv3 = _mm_mul_ps(rinvsq02,rinv02);
1499 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1500 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1501 felec = _mm_mul_ps(qq02,felec);
1505 /* Update vectorial force */
1506 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1507 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1508 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1510 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1511 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1512 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1514 /**************************
1515 * CALCULATE INTERACTIONS *
1516 **************************/
1518 r10 = _mm_mul_ps(rsq10,rinv10);
1520 /* EWALD ELECTROSTATICS */
1522 /* Analytical PME correction */
1523 zeta2 = _mm_mul_ps(beta2,rsq10);
1524 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
1525 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1526 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1527 felec = _mm_mul_ps(qq10,felec);
1531 /* Update vectorial force */
1532 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1533 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1534 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1536 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1537 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1538 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1540 /**************************
1541 * CALCULATE INTERACTIONS *
1542 **************************/
1544 r11 = _mm_mul_ps(rsq11,rinv11);
1546 /* EWALD ELECTROSTATICS */
1548 /* Analytical PME correction */
1549 zeta2 = _mm_mul_ps(beta2,rsq11);
1550 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1551 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1552 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1553 felec = _mm_mul_ps(qq11,felec);
1557 /* Update vectorial force */
1558 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1559 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1560 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1562 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1563 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1564 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1566 /**************************
1567 * CALCULATE INTERACTIONS *
1568 **************************/
1570 r12 = _mm_mul_ps(rsq12,rinv12);
1572 /* EWALD ELECTROSTATICS */
1574 /* Analytical PME correction */
1575 zeta2 = _mm_mul_ps(beta2,rsq12);
1576 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1577 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1578 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1579 felec = _mm_mul_ps(qq12,felec);
1583 /* Update vectorial force */
1584 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1585 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1586 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1588 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1589 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1590 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1592 /**************************
1593 * CALCULATE INTERACTIONS *
1594 **************************/
1596 r20 = _mm_mul_ps(rsq20,rinv20);
1598 /* EWALD ELECTROSTATICS */
1600 /* Analytical PME correction */
1601 zeta2 = _mm_mul_ps(beta2,rsq20);
1602 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
1603 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1604 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1605 felec = _mm_mul_ps(qq20,felec);
1609 /* Update vectorial force */
1610 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1611 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1612 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1614 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1615 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1616 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1618 /**************************
1619 * CALCULATE INTERACTIONS *
1620 **************************/
1622 r21 = _mm_mul_ps(rsq21,rinv21);
1624 /* EWALD ELECTROSTATICS */
1626 /* Analytical PME correction */
1627 zeta2 = _mm_mul_ps(beta2,rsq21);
1628 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1629 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1630 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1631 felec = _mm_mul_ps(qq21,felec);
1635 /* Update vectorial force */
1636 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1637 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1638 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1640 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1641 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1642 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1644 /**************************
1645 * CALCULATE INTERACTIONS *
1646 **************************/
1648 r22 = _mm_mul_ps(rsq22,rinv22);
1650 /* EWALD ELECTROSTATICS */
1652 /* Analytical PME correction */
1653 zeta2 = _mm_mul_ps(beta2,rsq22);
1654 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1655 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1656 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1657 felec = _mm_mul_ps(qq22,felec);
1661 /* Update vectorial force */
1662 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1663 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1664 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1666 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1667 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1668 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1670 fjptrA = f+j_coord_offsetA;
1671 fjptrB = f+j_coord_offsetB;
1672 fjptrC = f+j_coord_offsetC;
1673 fjptrD = f+j_coord_offsetD;
1675 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1676 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1678 /* Inner loop uses 278 flops */
1681 if(jidx<j_index_end)
1684 /* Get j neighbor index, and coordinate index */
1685 jnrlistA = jjnr[jidx];
1686 jnrlistB = jjnr[jidx+1];
1687 jnrlistC = jjnr[jidx+2];
1688 jnrlistD = jjnr[jidx+3];
1689 /* Sign of each element will be negative for non-real atoms.
1690 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1691 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1693 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1694 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1695 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1696 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1697 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1698 j_coord_offsetA = DIM*jnrA;
1699 j_coord_offsetB = DIM*jnrB;
1700 j_coord_offsetC = DIM*jnrC;
1701 j_coord_offsetD = DIM*jnrD;
1703 /* load j atom coordinates */
1704 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1705 x+j_coord_offsetC,x+j_coord_offsetD,
1706 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1708 /* Calculate displacement vector */
1709 dx00 = _mm_sub_ps(ix0,jx0);
1710 dy00 = _mm_sub_ps(iy0,jy0);
1711 dz00 = _mm_sub_ps(iz0,jz0);
1712 dx01 = _mm_sub_ps(ix0,jx1);
1713 dy01 = _mm_sub_ps(iy0,jy1);
1714 dz01 = _mm_sub_ps(iz0,jz1);
1715 dx02 = _mm_sub_ps(ix0,jx2);
1716 dy02 = _mm_sub_ps(iy0,jy2);
1717 dz02 = _mm_sub_ps(iz0,jz2);
1718 dx10 = _mm_sub_ps(ix1,jx0);
1719 dy10 = _mm_sub_ps(iy1,jy0);
1720 dz10 = _mm_sub_ps(iz1,jz0);
1721 dx11 = _mm_sub_ps(ix1,jx1);
1722 dy11 = _mm_sub_ps(iy1,jy1);
1723 dz11 = _mm_sub_ps(iz1,jz1);
1724 dx12 = _mm_sub_ps(ix1,jx2);
1725 dy12 = _mm_sub_ps(iy1,jy2);
1726 dz12 = _mm_sub_ps(iz1,jz2);
1727 dx20 = _mm_sub_ps(ix2,jx0);
1728 dy20 = _mm_sub_ps(iy2,jy0);
1729 dz20 = _mm_sub_ps(iz2,jz0);
1730 dx21 = _mm_sub_ps(ix2,jx1);
1731 dy21 = _mm_sub_ps(iy2,jy1);
1732 dz21 = _mm_sub_ps(iz2,jz1);
1733 dx22 = _mm_sub_ps(ix2,jx2);
1734 dy22 = _mm_sub_ps(iy2,jy2);
1735 dz22 = _mm_sub_ps(iz2,jz2);
1737 /* Calculate squared distance and things based on it */
1738 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1739 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1740 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1741 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1742 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1743 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1744 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1745 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1746 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1748 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1749 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1750 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1751 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1752 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1753 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1754 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1755 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1756 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1758 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1759 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1760 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1761 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1762 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1763 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1764 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1765 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1766 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1768 fjx0 = _mm_setzero_ps();
1769 fjy0 = _mm_setzero_ps();
1770 fjz0 = _mm_setzero_ps();
1771 fjx1 = _mm_setzero_ps();
1772 fjy1 = _mm_setzero_ps();
1773 fjz1 = _mm_setzero_ps();
1774 fjx2 = _mm_setzero_ps();
1775 fjy2 = _mm_setzero_ps();
1776 fjz2 = _mm_setzero_ps();
1778 /**************************
1779 * CALCULATE INTERACTIONS *
1780 **************************/
1782 r00 = _mm_mul_ps(rsq00,rinv00);
1783 r00 = _mm_andnot_ps(dummy_mask,r00);
1785 /* Calculate table index by multiplying r with table scale and truncate to integer */
1786 rt = _mm_mul_ps(r00,vftabscale);
1787 vfitab = _mm_cvttps_epi32(rt);
1789 vfeps = _mm_frcz_ps(rt);
1791 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1793 twovfeps = _mm_add_ps(vfeps,vfeps);
1794 vfitab = _mm_slli_epi32(vfitab,3);
1796 /* EWALD ELECTROSTATICS */
1798 /* Analytical PME correction */
1799 zeta2 = _mm_mul_ps(beta2,rsq00);
1800 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
1801 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1802 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1803 felec = _mm_mul_ps(qq00,felec);
1805 /* CUBIC SPLINE TABLE DISPERSION */
1806 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1807 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1808 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1809 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1810 _MM_TRANSPOSE4_PS(Y,F,G,H);
1811 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1812 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1813 fvdw6 = _mm_mul_ps(c6_00,FF);
1815 /* CUBIC SPLINE TABLE REPULSION */
1816 vfitab = _mm_add_epi32(vfitab,ifour);
1817 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1818 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1819 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1820 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1821 _MM_TRANSPOSE4_PS(Y,F,G,H);
1822 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1823 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1824 fvdw12 = _mm_mul_ps(c12_00,FF);
1825 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1827 fscal = _mm_add_ps(felec,fvdw);
1829 fscal = _mm_andnot_ps(dummy_mask,fscal);
1831 /* Update vectorial force */
1832 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1833 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1834 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1836 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1837 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1838 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1840 /**************************
1841 * CALCULATE INTERACTIONS *
1842 **************************/
1844 r01 = _mm_mul_ps(rsq01,rinv01);
1845 r01 = _mm_andnot_ps(dummy_mask,r01);
1847 /* EWALD ELECTROSTATICS */
1849 /* Analytical PME correction */
1850 zeta2 = _mm_mul_ps(beta2,rsq01);
1851 rinv3 = _mm_mul_ps(rinvsq01,rinv01);
1852 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1853 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1854 felec = _mm_mul_ps(qq01,felec);
1858 fscal = _mm_andnot_ps(dummy_mask,fscal);
1860 /* Update vectorial force */
1861 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1862 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1863 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1865 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1866 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1867 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1869 /**************************
1870 * CALCULATE INTERACTIONS *
1871 **************************/
1873 r02 = _mm_mul_ps(rsq02,rinv02);
1874 r02 = _mm_andnot_ps(dummy_mask,r02);
1876 /* EWALD ELECTROSTATICS */
1878 /* Analytical PME correction */
1879 zeta2 = _mm_mul_ps(beta2,rsq02);
1880 rinv3 = _mm_mul_ps(rinvsq02,rinv02);
1881 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1882 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1883 felec = _mm_mul_ps(qq02,felec);
1887 fscal = _mm_andnot_ps(dummy_mask,fscal);
1889 /* Update vectorial force */
1890 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1891 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1892 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1894 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1895 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1896 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1898 /**************************
1899 * CALCULATE INTERACTIONS *
1900 **************************/
1902 r10 = _mm_mul_ps(rsq10,rinv10);
1903 r10 = _mm_andnot_ps(dummy_mask,r10);
1905 /* EWALD ELECTROSTATICS */
1907 /* Analytical PME correction */
1908 zeta2 = _mm_mul_ps(beta2,rsq10);
1909 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
1910 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1911 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1912 felec = _mm_mul_ps(qq10,felec);
1916 fscal = _mm_andnot_ps(dummy_mask,fscal);
1918 /* Update vectorial force */
1919 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1920 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1921 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1923 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1924 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1925 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1927 /**************************
1928 * CALCULATE INTERACTIONS *
1929 **************************/
1931 r11 = _mm_mul_ps(rsq11,rinv11);
1932 r11 = _mm_andnot_ps(dummy_mask,r11);
1934 /* EWALD ELECTROSTATICS */
1936 /* Analytical PME correction */
1937 zeta2 = _mm_mul_ps(beta2,rsq11);
1938 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1939 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1940 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1941 felec = _mm_mul_ps(qq11,felec);
1945 fscal = _mm_andnot_ps(dummy_mask,fscal);
1947 /* Update vectorial force */
1948 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1949 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1950 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1952 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1953 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1954 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1956 /**************************
1957 * CALCULATE INTERACTIONS *
1958 **************************/
1960 r12 = _mm_mul_ps(rsq12,rinv12);
1961 r12 = _mm_andnot_ps(dummy_mask,r12);
1963 /* EWALD ELECTROSTATICS */
1965 /* Analytical PME correction */
1966 zeta2 = _mm_mul_ps(beta2,rsq12);
1967 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1968 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1969 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1970 felec = _mm_mul_ps(qq12,felec);
1974 fscal = _mm_andnot_ps(dummy_mask,fscal);
1976 /* Update vectorial force */
1977 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1978 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1979 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1981 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1982 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1983 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1985 /**************************
1986 * CALCULATE INTERACTIONS *
1987 **************************/
1989 r20 = _mm_mul_ps(rsq20,rinv20);
1990 r20 = _mm_andnot_ps(dummy_mask,r20);
1992 /* EWALD ELECTROSTATICS */
1994 /* Analytical PME correction */
1995 zeta2 = _mm_mul_ps(beta2,rsq20);
1996 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
1997 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1998 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1999 felec = _mm_mul_ps(qq20,felec);
2003 fscal = _mm_andnot_ps(dummy_mask,fscal);
2005 /* Update vectorial force */
2006 fix2 = _mm_macc_ps(dx20,fscal,fix2);
2007 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
2008 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
2010 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
2011 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
2012 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
2014 /**************************
2015 * CALCULATE INTERACTIONS *
2016 **************************/
2018 r21 = _mm_mul_ps(rsq21,rinv21);
2019 r21 = _mm_andnot_ps(dummy_mask,r21);
2021 /* EWALD ELECTROSTATICS */
2023 /* Analytical PME correction */
2024 zeta2 = _mm_mul_ps(beta2,rsq21);
2025 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
2026 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2027 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2028 felec = _mm_mul_ps(qq21,felec);
2032 fscal = _mm_andnot_ps(dummy_mask,fscal);
2034 /* Update vectorial force */
2035 fix2 = _mm_macc_ps(dx21,fscal,fix2);
2036 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
2037 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
2039 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
2040 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
2041 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
2043 /**************************
2044 * CALCULATE INTERACTIONS *
2045 **************************/
2047 r22 = _mm_mul_ps(rsq22,rinv22);
2048 r22 = _mm_andnot_ps(dummy_mask,r22);
2050 /* EWALD ELECTROSTATICS */
2052 /* Analytical PME correction */
2053 zeta2 = _mm_mul_ps(beta2,rsq22);
2054 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
2055 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2056 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2057 felec = _mm_mul_ps(qq22,felec);
2061 fscal = _mm_andnot_ps(dummy_mask,fscal);
2063 /* Update vectorial force */
2064 fix2 = _mm_macc_ps(dx22,fscal,fix2);
2065 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
2066 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
2068 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
2069 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
2070 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
2072 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2073 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2074 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2075 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2077 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2078 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2080 /* Inner loop uses 287 flops */
2083 /* End of innermost loop */
2085 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2086 f+i_coord_offset,fshift+i_shift_offset);
2088 /* Increment number of inner iterations */
2089 inneriter += j_index_end - j_index_start;
2091 /* Outer loop uses 18 flops */
2094 /* Increment number of outer iterations */
2097 /* Update outer/inner flops */
2099 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*287);