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36 * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
48 #include "kernelutil_x86_avx_128_fma_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3W3_VF_avx_128_fma_single
52 * Electrostatics interaction: Ewald
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water3-Water3
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwCSTab_GeomW3W3_VF_avx_128_fma_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
90 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
91 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
92 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
93 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
94 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
95 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
96 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
97 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
98 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
99 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
100 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
101 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
102 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
103 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
104 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
107 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
110 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
111 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
113 __m128i ifour = _mm_set1_epi32(4);
114 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
117 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
118 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
120 __m128 dummy_mask,cutoff_mask;
121 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
122 __m128 one = _mm_set1_ps(1.0);
123 __m128 two = _mm_set1_ps(2.0);
129 jindex = nlist->jindex;
131 shiftidx = nlist->shift;
133 shiftvec = fr->shift_vec[0];
134 fshift = fr->fshift[0];
135 facel = _mm_set1_ps(fr->epsfac);
136 charge = mdatoms->chargeA;
137 nvdwtype = fr->ntype;
139 vdwtype = mdatoms->typeA;
141 vftab = kernel_data->table_vdw->data;
142 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
144 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
145 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
146 beta2 = _mm_mul_ps(beta,beta);
147 beta3 = _mm_mul_ps(beta,beta2);
148 ewtab = fr->ic->tabq_coul_FDV0;
149 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
150 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
152 /* Setup water-specific parameters */
153 inr = nlist->iinr[0];
154 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
155 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
156 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
157 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
159 jq0 = _mm_set1_ps(charge[inr+0]);
160 jq1 = _mm_set1_ps(charge[inr+1]);
161 jq2 = _mm_set1_ps(charge[inr+2]);
162 vdwjidx0A = 2*vdwtype[inr+0];
163 qq00 = _mm_mul_ps(iq0,jq0);
164 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
165 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
166 qq01 = _mm_mul_ps(iq0,jq1);
167 qq02 = _mm_mul_ps(iq0,jq2);
168 qq10 = _mm_mul_ps(iq1,jq0);
169 qq11 = _mm_mul_ps(iq1,jq1);
170 qq12 = _mm_mul_ps(iq1,jq2);
171 qq20 = _mm_mul_ps(iq2,jq0);
172 qq21 = _mm_mul_ps(iq2,jq1);
173 qq22 = _mm_mul_ps(iq2,jq2);
175 /* Avoid stupid compiler warnings */
176 jnrA = jnrB = jnrC = jnrD = 0;
185 for(iidx=0;iidx<4*DIM;iidx++)
190 /* Start outer loop over neighborlists */
191 for(iidx=0; iidx<nri; iidx++)
193 /* Load shift vector for this list */
194 i_shift_offset = DIM*shiftidx[iidx];
196 /* Load limits for loop over neighbors */
197 j_index_start = jindex[iidx];
198 j_index_end = jindex[iidx+1];
200 /* Get outer coordinate index */
202 i_coord_offset = DIM*inr;
204 /* Load i particle coords and add shift vector */
205 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
206 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
208 fix0 = _mm_setzero_ps();
209 fiy0 = _mm_setzero_ps();
210 fiz0 = _mm_setzero_ps();
211 fix1 = _mm_setzero_ps();
212 fiy1 = _mm_setzero_ps();
213 fiz1 = _mm_setzero_ps();
214 fix2 = _mm_setzero_ps();
215 fiy2 = _mm_setzero_ps();
216 fiz2 = _mm_setzero_ps();
218 /* Reset potential sums */
219 velecsum = _mm_setzero_ps();
220 vvdwsum = _mm_setzero_ps();
222 /* Start inner kernel loop */
223 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
226 /* Get j neighbor index, and coordinate index */
231 j_coord_offsetA = DIM*jnrA;
232 j_coord_offsetB = DIM*jnrB;
233 j_coord_offsetC = DIM*jnrC;
234 j_coord_offsetD = DIM*jnrD;
236 /* load j atom coordinates */
237 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
238 x+j_coord_offsetC,x+j_coord_offsetD,
239 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
241 /* Calculate displacement vector */
242 dx00 = _mm_sub_ps(ix0,jx0);
243 dy00 = _mm_sub_ps(iy0,jy0);
244 dz00 = _mm_sub_ps(iz0,jz0);
245 dx01 = _mm_sub_ps(ix0,jx1);
246 dy01 = _mm_sub_ps(iy0,jy1);
247 dz01 = _mm_sub_ps(iz0,jz1);
248 dx02 = _mm_sub_ps(ix0,jx2);
249 dy02 = _mm_sub_ps(iy0,jy2);
250 dz02 = _mm_sub_ps(iz0,jz2);
251 dx10 = _mm_sub_ps(ix1,jx0);
252 dy10 = _mm_sub_ps(iy1,jy0);
253 dz10 = _mm_sub_ps(iz1,jz0);
254 dx11 = _mm_sub_ps(ix1,jx1);
255 dy11 = _mm_sub_ps(iy1,jy1);
256 dz11 = _mm_sub_ps(iz1,jz1);
257 dx12 = _mm_sub_ps(ix1,jx2);
258 dy12 = _mm_sub_ps(iy1,jy2);
259 dz12 = _mm_sub_ps(iz1,jz2);
260 dx20 = _mm_sub_ps(ix2,jx0);
261 dy20 = _mm_sub_ps(iy2,jy0);
262 dz20 = _mm_sub_ps(iz2,jz0);
263 dx21 = _mm_sub_ps(ix2,jx1);
264 dy21 = _mm_sub_ps(iy2,jy1);
265 dz21 = _mm_sub_ps(iz2,jz1);
266 dx22 = _mm_sub_ps(ix2,jx2);
267 dy22 = _mm_sub_ps(iy2,jy2);
268 dz22 = _mm_sub_ps(iz2,jz2);
270 /* Calculate squared distance and things based on it */
271 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
272 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
273 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
274 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
275 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
276 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
277 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
278 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
279 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
281 rinv00 = gmx_mm_invsqrt_ps(rsq00);
282 rinv01 = gmx_mm_invsqrt_ps(rsq01);
283 rinv02 = gmx_mm_invsqrt_ps(rsq02);
284 rinv10 = gmx_mm_invsqrt_ps(rsq10);
285 rinv11 = gmx_mm_invsqrt_ps(rsq11);
286 rinv12 = gmx_mm_invsqrt_ps(rsq12);
287 rinv20 = gmx_mm_invsqrt_ps(rsq20);
288 rinv21 = gmx_mm_invsqrt_ps(rsq21);
289 rinv22 = gmx_mm_invsqrt_ps(rsq22);
291 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
292 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
293 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
294 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
295 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
296 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
297 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
298 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
299 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
301 fjx0 = _mm_setzero_ps();
302 fjy0 = _mm_setzero_ps();
303 fjz0 = _mm_setzero_ps();
304 fjx1 = _mm_setzero_ps();
305 fjy1 = _mm_setzero_ps();
306 fjz1 = _mm_setzero_ps();
307 fjx2 = _mm_setzero_ps();
308 fjy2 = _mm_setzero_ps();
309 fjz2 = _mm_setzero_ps();
311 /**************************
312 * CALCULATE INTERACTIONS *
313 **************************/
315 r00 = _mm_mul_ps(rsq00,rinv00);
317 /* Calculate table index by multiplying r with table scale and truncate to integer */
318 rt = _mm_mul_ps(r00,vftabscale);
319 vfitab = _mm_cvttps_epi32(rt);
321 vfeps = _mm_frcz_ps(rt);
323 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
325 twovfeps = _mm_add_ps(vfeps,vfeps);
326 vfitab = _mm_slli_epi32(vfitab,3);
328 /* EWALD ELECTROSTATICS */
330 /* Analytical PME correction */
331 zeta2 = _mm_mul_ps(beta2,rsq00);
332 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
333 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
334 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
335 felec = _mm_mul_ps(qq00,felec);
336 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
337 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
338 velec = _mm_mul_ps(qq00,velec);
340 /* CUBIC SPLINE TABLE DISPERSION */
341 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
342 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
343 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
344 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
345 _MM_TRANSPOSE4_PS(Y,F,G,H);
346 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
347 VV = _mm_macc_ps(vfeps,Fp,Y);
348 vvdw6 = _mm_mul_ps(c6_00,VV);
349 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
350 fvdw6 = _mm_mul_ps(c6_00,FF);
352 /* CUBIC SPLINE TABLE REPULSION */
353 vfitab = _mm_add_epi32(vfitab,ifour);
354 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
355 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
356 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
357 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
358 _MM_TRANSPOSE4_PS(Y,F,G,H);
359 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
360 VV = _mm_macc_ps(vfeps,Fp,Y);
361 vvdw12 = _mm_mul_ps(c12_00,VV);
362 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
363 fvdw12 = _mm_mul_ps(c12_00,FF);
364 vvdw = _mm_add_ps(vvdw12,vvdw6);
365 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
367 /* Update potential sum for this i atom from the interaction with this j atom. */
368 velecsum = _mm_add_ps(velecsum,velec);
369 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
371 fscal = _mm_add_ps(felec,fvdw);
373 /* Update vectorial force */
374 fix0 = _mm_macc_ps(dx00,fscal,fix0);
375 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
376 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
378 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
379 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
380 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
382 /**************************
383 * CALCULATE INTERACTIONS *
384 **************************/
386 r01 = _mm_mul_ps(rsq01,rinv01);
388 /* EWALD ELECTROSTATICS */
390 /* Analytical PME correction */
391 zeta2 = _mm_mul_ps(beta2,rsq01);
392 rinv3 = _mm_mul_ps(rinvsq01,rinv01);
393 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
394 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
395 felec = _mm_mul_ps(qq01,felec);
396 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
397 velec = _mm_nmacc_ps(pmecorrV,beta,rinv01);
398 velec = _mm_mul_ps(qq01,velec);
400 /* Update potential sum for this i atom from the interaction with this j atom. */
401 velecsum = _mm_add_ps(velecsum,velec);
405 /* Update vectorial force */
406 fix0 = _mm_macc_ps(dx01,fscal,fix0);
407 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
408 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
410 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
411 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
412 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
414 /**************************
415 * CALCULATE INTERACTIONS *
416 **************************/
418 r02 = _mm_mul_ps(rsq02,rinv02);
420 /* EWALD ELECTROSTATICS */
422 /* Analytical PME correction */
423 zeta2 = _mm_mul_ps(beta2,rsq02);
424 rinv3 = _mm_mul_ps(rinvsq02,rinv02);
425 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
426 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
427 felec = _mm_mul_ps(qq02,felec);
428 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
429 velec = _mm_nmacc_ps(pmecorrV,beta,rinv02);
430 velec = _mm_mul_ps(qq02,velec);
432 /* Update potential sum for this i atom from the interaction with this j atom. */
433 velecsum = _mm_add_ps(velecsum,velec);
437 /* Update vectorial force */
438 fix0 = _mm_macc_ps(dx02,fscal,fix0);
439 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
440 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
442 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
443 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
444 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
446 /**************************
447 * CALCULATE INTERACTIONS *
448 **************************/
450 r10 = _mm_mul_ps(rsq10,rinv10);
452 /* EWALD ELECTROSTATICS */
454 /* Analytical PME correction */
455 zeta2 = _mm_mul_ps(beta2,rsq10);
456 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
457 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
458 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
459 felec = _mm_mul_ps(qq10,felec);
460 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
461 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
462 velec = _mm_mul_ps(qq10,velec);
464 /* Update potential sum for this i atom from the interaction with this j atom. */
465 velecsum = _mm_add_ps(velecsum,velec);
469 /* Update vectorial force */
470 fix1 = _mm_macc_ps(dx10,fscal,fix1);
471 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
472 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
474 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
475 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
476 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
478 /**************************
479 * CALCULATE INTERACTIONS *
480 **************************/
482 r11 = _mm_mul_ps(rsq11,rinv11);
484 /* EWALD ELECTROSTATICS */
486 /* Analytical PME correction */
487 zeta2 = _mm_mul_ps(beta2,rsq11);
488 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
489 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
490 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
491 felec = _mm_mul_ps(qq11,felec);
492 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
493 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
494 velec = _mm_mul_ps(qq11,velec);
496 /* Update potential sum for this i atom from the interaction with this j atom. */
497 velecsum = _mm_add_ps(velecsum,velec);
501 /* Update vectorial force */
502 fix1 = _mm_macc_ps(dx11,fscal,fix1);
503 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
504 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
506 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
507 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
508 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
510 /**************************
511 * CALCULATE INTERACTIONS *
512 **************************/
514 r12 = _mm_mul_ps(rsq12,rinv12);
516 /* EWALD ELECTROSTATICS */
518 /* Analytical PME correction */
519 zeta2 = _mm_mul_ps(beta2,rsq12);
520 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
521 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
522 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
523 felec = _mm_mul_ps(qq12,felec);
524 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
525 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
526 velec = _mm_mul_ps(qq12,velec);
528 /* Update potential sum for this i atom from the interaction with this j atom. */
529 velecsum = _mm_add_ps(velecsum,velec);
533 /* Update vectorial force */
534 fix1 = _mm_macc_ps(dx12,fscal,fix1);
535 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
536 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
538 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
539 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
540 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
542 /**************************
543 * CALCULATE INTERACTIONS *
544 **************************/
546 r20 = _mm_mul_ps(rsq20,rinv20);
548 /* EWALD ELECTROSTATICS */
550 /* Analytical PME correction */
551 zeta2 = _mm_mul_ps(beta2,rsq20);
552 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
553 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
554 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
555 felec = _mm_mul_ps(qq20,felec);
556 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
557 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
558 velec = _mm_mul_ps(qq20,velec);
560 /* Update potential sum for this i atom from the interaction with this j atom. */
561 velecsum = _mm_add_ps(velecsum,velec);
565 /* Update vectorial force */
566 fix2 = _mm_macc_ps(dx20,fscal,fix2);
567 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
568 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
570 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
571 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
572 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
574 /**************************
575 * CALCULATE INTERACTIONS *
576 **************************/
578 r21 = _mm_mul_ps(rsq21,rinv21);
580 /* EWALD ELECTROSTATICS */
582 /* Analytical PME correction */
583 zeta2 = _mm_mul_ps(beta2,rsq21);
584 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
585 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
586 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
587 felec = _mm_mul_ps(qq21,felec);
588 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
589 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
590 velec = _mm_mul_ps(qq21,velec);
592 /* Update potential sum for this i atom from the interaction with this j atom. */
593 velecsum = _mm_add_ps(velecsum,velec);
597 /* Update vectorial force */
598 fix2 = _mm_macc_ps(dx21,fscal,fix2);
599 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
600 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
602 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
603 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
604 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
606 /**************************
607 * CALCULATE INTERACTIONS *
608 **************************/
610 r22 = _mm_mul_ps(rsq22,rinv22);
612 /* EWALD ELECTROSTATICS */
614 /* Analytical PME correction */
615 zeta2 = _mm_mul_ps(beta2,rsq22);
616 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
617 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
618 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
619 felec = _mm_mul_ps(qq22,felec);
620 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
621 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
622 velec = _mm_mul_ps(qq22,velec);
624 /* Update potential sum for this i atom from the interaction with this j atom. */
625 velecsum = _mm_add_ps(velecsum,velec);
629 /* Update vectorial force */
630 fix2 = _mm_macc_ps(dx22,fscal,fix2);
631 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
632 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
634 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
635 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
636 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
638 fjptrA = f+j_coord_offsetA;
639 fjptrB = f+j_coord_offsetB;
640 fjptrC = f+j_coord_offsetC;
641 fjptrD = f+j_coord_offsetD;
643 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
644 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
646 /* Inner loop uses 295 flops */
652 /* Get j neighbor index, and coordinate index */
653 jnrlistA = jjnr[jidx];
654 jnrlistB = jjnr[jidx+1];
655 jnrlistC = jjnr[jidx+2];
656 jnrlistD = jjnr[jidx+3];
657 /* Sign of each element will be negative for non-real atoms.
658 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
659 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
661 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
662 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
663 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
664 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
665 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
666 j_coord_offsetA = DIM*jnrA;
667 j_coord_offsetB = DIM*jnrB;
668 j_coord_offsetC = DIM*jnrC;
669 j_coord_offsetD = DIM*jnrD;
671 /* load j atom coordinates */
672 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
673 x+j_coord_offsetC,x+j_coord_offsetD,
674 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
676 /* Calculate displacement vector */
677 dx00 = _mm_sub_ps(ix0,jx0);
678 dy00 = _mm_sub_ps(iy0,jy0);
679 dz00 = _mm_sub_ps(iz0,jz0);
680 dx01 = _mm_sub_ps(ix0,jx1);
681 dy01 = _mm_sub_ps(iy0,jy1);
682 dz01 = _mm_sub_ps(iz0,jz1);
683 dx02 = _mm_sub_ps(ix0,jx2);
684 dy02 = _mm_sub_ps(iy0,jy2);
685 dz02 = _mm_sub_ps(iz0,jz2);
686 dx10 = _mm_sub_ps(ix1,jx0);
687 dy10 = _mm_sub_ps(iy1,jy0);
688 dz10 = _mm_sub_ps(iz1,jz0);
689 dx11 = _mm_sub_ps(ix1,jx1);
690 dy11 = _mm_sub_ps(iy1,jy1);
691 dz11 = _mm_sub_ps(iz1,jz1);
692 dx12 = _mm_sub_ps(ix1,jx2);
693 dy12 = _mm_sub_ps(iy1,jy2);
694 dz12 = _mm_sub_ps(iz1,jz2);
695 dx20 = _mm_sub_ps(ix2,jx0);
696 dy20 = _mm_sub_ps(iy2,jy0);
697 dz20 = _mm_sub_ps(iz2,jz0);
698 dx21 = _mm_sub_ps(ix2,jx1);
699 dy21 = _mm_sub_ps(iy2,jy1);
700 dz21 = _mm_sub_ps(iz2,jz1);
701 dx22 = _mm_sub_ps(ix2,jx2);
702 dy22 = _mm_sub_ps(iy2,jy2);
703 dz22 = _mm_sub_ps(iz2,jz2);
705 /* Calculate squared distance and things based on it */
706 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
707 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
708 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
709 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
710 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
711 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
712 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
713 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
714 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
716 rinv00 = gmx_mm_invsqrt_ps(rsq00);
717 rinv01 = gmx_mm_invsqrt_ps(rsq01);
718 rinv02 = gmx_mm_invsqrt_ps(rsq02);
719 rinv10 = gmx_mm_invsqrt_ps(rsq10);
720 rinv11 = gmx_mm_invsqrt_ps(rsq11);
721 rinv12 = gmx_mm_invsqrt_ps(rsq12);
722 rinv20 = gmx_mm_invsqrt_ps(rsq20);
723 rinv21 = gmx_mm_invsqrt_ps(rsq21);
724 rinv22 = gmx_mm_invsqrt_ps(rsq22);
726 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
727 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
728 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
729 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
730 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
731 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
732 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
733 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
734 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
736 fjx0 = _mm_setzero_ps();
737 fjy0 = _mm_setzero_ps();
738 fjz0 = _mm_setzero_ps();
739 fjx1 = _mm_setzero_ps();
740 fjy1 = _mm_setzero_ps();
741 fjz1 = _mm_setzero_ps();
742 fjx2 = _mm_setzero_ps();
743 fjy2 = _mm_setzero_ps();
744 fjz2 = _mm_setzero_ps();
746 /**************************
747 * CALCULATE INTERACTIONS *
748 **************************/
750 r00 = _mm_mul_ps(rsq00,rinv00);
751 r00 = _mm_andnot_ps(dummy_mask,r00);
753 /* Calculate table index by multiplying r with table scale and truncate to integer */
754 rt = _mm_mul_ps(r00,vftabscale);
755 vfitab = _mm_cvttps_epi32(rt);
757 vfeps = _mm_frcz_ps(rt);
759 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
761 twovfeps = _mm_add_ps(vfeps,vfeps);
762 vfitab = _mm_slli_epi32(vfitab,3);
764 /* EWALD ELECTROSTATICS */
766 /* Analytical PME correction */
767 zeta2 = _mm_mul_ps(beta2,rsq00);
768 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
769 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
770 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
771 felec = _mm_mul_ps(qq00,felec);
772 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
773 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
774 velec = _mm_mul_ps(qq00,velec);
776 /* CUBIC SPLINE TABLE DISPERSION */
777 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
778 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
779 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
780 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
781 _MM_TRANSPOSE4_PS(Y,F,G,H);
782 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
783 VV = _mm_macc_ps(vfeps,Fp,Y);
784 vvdw6 = _mm_mul_ps(c6_00,VV);
785 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
786 fvdw6 = _mm_mul_ps(c6_00,FF);
788 /* CUBIC SPLINE TABLE REPULSION */
789 vfitab = _mm_add_epi32(vfitab,ifour);
790 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
791 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
792 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
793 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
794 _MM_TRANSPOSE4_PS(Y,F,G,H);
795 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
796 VV = _mm_macc_ps(vfeps,Fp,Y);
797 vvdw12 = _mm_mul_ps(c12_00,VV);
798 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
799 fvdw12 = _mm_mul_ps(c12_00,FF);
800 vvdw = _mm_add_ps(vvdw12,vvdw6);
801 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
803 /* Update potential sum for this i atom from the interaction with this j atom. */
804 velec = _mm_andnot_ps(dummy_mask,velec);
805 velecsum = _mm_add_ps(velecsum,velec);
806 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
807 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
809 fscal = _mm_add_ps(felec,fvdw);
811 fscal = _mm_andnot_ps(dummy_mask,fscal);
813 /* Update vectorial force */
814 fix0 = _mm_macc_ps(dx00,fscal,fix0);
815 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
816 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
818 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
819 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
820 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
822 /**************************
823 * CALCULATE INTERACTIONS *
824 **************************/
826 r01 = _mm_mul_ps(rsq01,rinv01);
827 r01 = _mm_andnot_ps(dummy_mask,r01);
829 /* EWALD ELECTROSTATICS */
831 /* Analytical PME correction */
832 zeta2 = _mm_mul_ps(beta2,rsq01);
833 rinv3 = _mm_mul_ps(rinvsq01,rinv01);
834 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
835 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
836 felec = _mm_mul_ps(qq01,felec);
837 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
838 velec = _mm_nmacc_ps(pmecorrV,beta,rinv01);
839 velec = _mm_mul_ps(qq01,velec);
841 /* Update potential sum for this i atom from the interaction with this j atom. */
842 velec = _mm_andnot_ps(dummy_mask,velec);
843 velecsum = _mm_add_ps(velecsum,velec);
847 fscal = _mm_andnot_ps(dummy_mask,fscal);
849 /* Update vectorial force */
850 fix0 = _mm_macc_ps(dx01,fscal,fix0);
851 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
852 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
854 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
855 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
856 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
858 /**************************
859 * CALCULATE INTERACTIONS *
860 **************************/
862 r02 = _mm_mul_ps(rsq02,rinv02);
863 r02 = _mm_andnot_ps(dummy_mask,r02);
865 /* EWALD ELECTROSTATICS */
867 /* Analytical PME correction */
868 zeta2 = _mm_mul_ps(beta2,rsq02);
869 rinv3 = _mm_mul_ps(rinvsq02,rinv02);
870 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
871 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
872 felec = _mm_mul_ps(qq02,felec);
873 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
874 velec = _mm_nmacc_ps(pmecorrV,beta,rinv02);
875 velec = _mm_mul_ps(qq02,velec);
877 /* Update potential sum for this i atom from the interaction with this j atom. */
878 velec = _mm_andnot_ps(dummy_mask,velec);
879 velecsum = _mm_add_ps(velecsum,velec);
883 fscal = _mm_andnot_ps(dummy_mask,fscal);
885 /* Update vectorial force */
886 fix0 = _mm_macc_ps(dx02,fscal,fix0);
887 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
888 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
890 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
891 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
892 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
894 /**************************
895 * CALCULATE INTERACTIONS *
896 **************************/
898 r10 = _mm_mul_ps(rsq10,rinv10);
899 r10 = _mm_andnot_ps(dummy_mask,r10);
901 /* EWALD ELECTROSTATICS */
903 /* Analytical PME correction */
904 zeta2 = _mm_mul_ps(beta2,rsq10);
905 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
906 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
907 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
908 felec = _mm_mul_ps(qq10,felec);
909 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
910 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
911 velec = _mm_mul_ps(qq10,velec);
913 /* Update potential sum for this i atom from the interaction with this j atom. */
914 velec = _mm_andnot_ps(dummy_mask,velec);
915 velecsum = _mm_add_ps(velecsum,velec);
919 fscal = _mm_andnot_ps(dummy_mask,fscal);
921 /* Update vectorial force */
922 fix1 = _mm_macc_ps(dx10,fscal,fix1);
923 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
924 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
926 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
927 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
928 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
930 /**************************
931 * CALCULATE INTERACTIONS *
932 **************************/
934 r11 = _mm_mul_ps(rsq11,rinv11);
935 r11 = _mm_andnot_ps(dummy_mask,r11);
937 /* EWALD ELECTROSTATICS */
939 /* Analytical PME correction */
940 zeta2 = _mm_mul_ps(beta2,rsq11);
941 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
942 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
943 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
944 felec = _mm_mul_ps(qq11,felec);
945 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
946 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
947 velec = _mm_mul_ps(qq11,velec);
949 /* Update potential sum for this i atom from the interaction with this j atom. */
950 velec = _mm_andnot_ps(dummy_mask,velec);
951 velecsum = _mm_add_ps(velecsum,velec);
955 fscal = _mm_andnot_ps(dummy_mask,fscal);
957 /* Update vectorial force */
958 fix1 = _mm_macc_ps(dx11,fscal,fix1);
959 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
960 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
962 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
963 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
964 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
966 /**************************
967 * CALCULATE INTERACTIONS *
968 **************************/
970 r12 = _mm_mul_ps(rsq12,rinv12);
971 r12 = _mm_andnot_ps(dummy_mask,r12);
973 /* EWALD ELECTROSTATICS */
975 /* Analytical PME correction */
976 zeta2 = _mm_mul_ps(beta2,rsq12);
977 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
978 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
979 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
980 felec = _mm_mul_ps(qq12,felec);
981 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
982 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
983 velec = _mm_mul_ps(qq12,velec);
985 /* Update potential sum for this i atom from the interaction with this j atom. */
986 velec = _mm_andnot_ps(dummy_mask,velec);
987 velecsum = _mm_add_ps(velecsum,velec);
991 fscal = _mm_andnot_ps(dummy_mask,fscal);
993 /* Update vectorial force */
994 fix1 = _mm_macc_ps(dx12,fscal,fix1);
995 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
996 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
998 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
999 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1000 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1002 /**************************
1003 * CALCULATE INTERACTIONS *
1004 **************************/
1006 r20 = _mm_mul_ps(rsq20,rinv20);
1007 r20 = _mm_andnot_ps(dummy_mask,r20);
1009 /* EWALD ELECTROSTATICS */
1011 /* Analytical PME correction */
1012 zeta2 = _mm_mul_ps(beta2,rsq20);
1013 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
1014 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1015 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1016 felec = _mm_mul_ps(qq20,felec);
1017 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1018 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
1019 velec = _mm_mul_ps(qq20,velec);
1021 /* Update potential sum for this i atom from the interaction with this j atom. */
1022 velec = _mm_andnot_ps(dummy_mask,velec);
1023 velecsum = _mm_add_ps(velecsum,velec);
1027 fscal = _mm_andnot_ps(dummy_mask,fscal);
1029 /* Update vectorial force */
1030 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1031 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1032 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1034 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1035 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1036 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1038 /**************************
1039 * CALCULATE INTERACTIONS *
1040 **************************/
1042 r21 = _mm_mul_ps(rsq21,rinv21);
1043 r21 = _mm_andnot_ps(dummy_mask,r21);
1045 /* EWALD ELECTROSTATICS */
1047 /* Analytical PME correction */
1048 zeta2 = _mm_mul_ps(beta2,rsq21);
1049 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1050 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1051 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1052 felec = _mm_mul_ps(qq21,felec);
1053 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1054 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
1055 velec = _mm_mul_ps(qq21,velec);
1057 /* Update potential sum for this i atom from the interaction with this j atom. */
1058 velec = _mm_andnot_ps(dummy_mask,velec);
1059 velecsum = _mm_add_ps(velecsum,velec);
1063 fscal = _mm_andnot_ps(dummy_mask,fscal);
1065 /* Update vectorial force */
1066 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1067 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1068 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1070 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1071 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1072 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1074 /**************************
1075 * CALCULATE INTERACTIONS *
1076 **************************/
1078 r22 = _mm_mul_ps(rsq22,rinv22);
1079 r22 = _mm_andnot_ps(dummy_mask,r22);
1081 /* EWALD ELECTROSTATICS */
1083 /* Analytical PME correction */
1084 zeta2 = _mm_mul_ps(beta2,rsq22);
1085 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1086 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1087 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1088 felec = _mm_mul_ps(qq22,felec);
1089 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1090 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
1091 velec = _mm_mul_ps(qq22,velec);
1093 /* Update potential sum for this i atom from the interaction with this j atom. */
1094 velec = _mm_andnot_ps(dummy_mask,velec);
1095 velecsum = _mm_add_ps(velecsum,velec);
1099 fscal = _mm_andnot_ps(dummy_mask,fscal);
1101 /* Update vectorial force */
1102 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1103 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1104 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1106 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1107 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1108 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1110 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1111 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1112 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1113 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1115 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1116 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1118 /* Inner loop uses 304 flops */
1121 /* End of innermost loop */
1123 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1124 f+i_coord_offset,fshift+i_shift_offset);
1127 /* Update potential energies */
1128 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1129 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1131 /* Increment number of inner iterations */
1132 inneriter += j_index_end - j_index_start;
1134 /* Outer loop uses 20 flops */
1137 /* Increment number of outer iterations */
1140 /* Update outer/inner flops */
1142 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*304);
1145 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3W3_F_avx_128_fma_single
1146 * Electrostatics interaction: Ewald
1147 * VdW interaction: CubicSplineTable
1148 * Geometry: Water3-Water3
1149 * Calculate force/pot: Force
1152 nb_kernel_ElecEw_VdwCSTab_GeomW3W3_F_avx_128_fma_single
1153 (t_nblist * gmx_restrict nlist,
1154 rvec * gmx_restrict xx,
1155 rvec * gmx_restrict ff,
1156 t_forcerec * gmx_restrict fr,
1157 t_mdatoms * gmx_restrict mdatoms,
1158 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1159 t_nrnb * gmx_restrict nrnb)
1161 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1162 * just 0 for non-waters.
1163 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1164 * jnr indices corresponding to data put in the four positions in the SIMD register.
1166 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1167 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1168 int jnrA,jnrB,jnrC,jnrD;
1169 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1170 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1171 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1172 real rcutoff_scalar;
1173 real *shiftvec,*fshift,*x,*f;
1174 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1175 real scratch[4*DIM];
1176 __m128 fscal,rcutoff,rcutoff2,jidxall;
1178 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1180 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1182 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1183 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1184 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1185 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1186 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1187 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1188 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1189 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1190 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1191 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1192 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1193 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1194 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1195 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1196 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1197 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1198 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1201 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1204 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1205 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1207 __m128i ifour = _mm_set1_epi32(4);
1208 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
1211 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1212 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1214 __m128 dummy_mask,cutoff_mask;
1215 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1216 __m128 one = _mm_set1_ps(1.0);
1217 __m128 two = _mm_set1_ps(2.0);
1223 jindex = nlist->jindex;
1225 shiftidx = nlist->shift;
1227 shiftvec = fr->shift_vec[0];
1228 fshift = fr->fshift[0];
1229 facel = _mm_set1_ps(fr->epsfac);
1230 charge = mdatoms->chargeA;
1231 nvdwtype = fr->ntype;
1232 vdwparam = fr->nbfp;
1233 vdwtype = mdatoms->typeA;
1235 vftab = kernel_data->table_vdw->data;
1236 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
1238 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1239 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
1240 beta2 = _mm_mul_ps(beta,beta);
1241 beta3 = _mm_mul_ps(beta,beta2);
1242 ewtab = fr->ic->tabq_coul_F;
1243 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1244 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1246 /* Setup water-specific parameters */
1247 inr = nlist->iinr[0];
1248 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1249 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1250 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1251 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1253 jq0 = _mm_set1_ps(charge[inr+0]);
1254 jq1 = _mm_set1_ps(charge[inr+1]);
1255 jq2 = _mm_set1_ps(charge[inr+2]);
1256 vdwjidx0A = 2*vdwtype[inr+0];
1257 qq00 = _mm_mul_ps(iq0,jq0);
1258 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1259 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1260 qq01 = _mm_mul_ps(iq0,jq1);
1261 qq02 = _mm_mul_ps(iq0,jq2);
1262 qq10 = _mm_mul_ps(iq1,jq0);
1263 qq11 = _mm_mul_ps(iq1,jq1);
1264 qq12 = _mm_mul_ps(iq1,jq2);
1265 qq20 = _mm_mul_ps(iq2,jq0);
1266 qq21 = _mm_mul_ps(iq2,jq1);
1267 qq22 = _mm_mul_ps(iq2,jq2);
1269 /* Avoid stupid compiler warnings */
1270 jnrA = jnrB = jnrC = jnrD = 0;
1271 j_coord_offsetA = 0;
1272 j_coord_offsetB = 0;
1273 j_coord_offsetC = 0;
1274 j_coord_offsetD = 0;
1279 for(iidx=0;iidx<4*DIM;iidx++)
1281 scratch[iidx] = 0.0;
1284 /* Start outer loop over neighborlists */
1285 for(iidx=0; iidx<nri; iidx++)
1287 /* Load shift vector for this list */
1288 i_shift_offset = DIM*shiftidx[iidx];
1290 /* Load limits for loop over neighbors */
1291 j_index_start = jindex[iidx];
1292 j_index_end = jindex[iidx+1];
1294 /* Get outer coordinate index */
1296 i_coord_offset = DIM*inr;
1298 /* Load i particle coords and add shift vector */
1299 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1300 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1302 fix0 = _mm_setzero_ps();
1303 fiy0 = _mm_setzero_ps();
1304 fiz0 = _mm_setzero_ps();
1305 fix1 = _mm_setzero_ps();
1306 fiy1 = _mm_setzero_ps();
1307 fiz1 = _mm_setzero_ps();
1308 fix2 = _mm_setzero_ps();
1309 fiy2 = _mm_setzero_ps();
1310 fiz2 = _mm_setzero_ps();
1312 /* Start inner kernel loop */
1313 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1316 /* Get j neighbor index, and coordinate index */
1318 jnrB = jjnr[jidx+1];
1319 jnrC = jjnr[jidx+2];
1320 jnrD = jjnr[jidx+3];
1321 j_coord_offsetA = DIM*jnrA;
1322 j_coord_offsetB = DIM*jnrB;
1323 j_coord_offsetC = DIM*jnrC;
1324 j_coord_offsetD = DIM*jnrD;
1326 /* load j atom coordinates */
1327 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1328 x+j_coord_offsetC,x+j_coord_offsetD,
1329 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1331 /* Calculate displacement vector */
1332 dx00 = _mm_sub_ps(ix0,jx0);
1333 dy00 = _mm_sub_ps(iy0,jy0);
1334 dz00 = _mm_sub_ps(iz0,jz0);
1335 dx01 = _mm_sub_ps(ix0,jx1);
1336 dy01 = _mm_sub_ps(iy0,jy1);
1337 dz01 = _mm_sub_ps(iz0,jz1);
1338 dx02 = _mm_sub_ps(ix0,jx2);
1339 dy02 = _mm_sub_ps(iy0,jy2);
1340 dz02 = _mm_sub_ps(iz0,jz2);
1341 dx10 = _mm_sub_ps(ix1,jx0);
1342 dy10 = _mm_sub_ps(iy1,jy0);
1343 dz10 = _mm_sub_ps(iz1,jz0);
1344 dx11 = _mm_sub_ps(ix1,jx1);
1345 dy11 = _mm_sub_ps(iy1,jy1);
1346 dz11 = _mm_sub_ps(iz1,jz1);
1347 dx12 = _mm_sub_ps(ix1,jx2);
1348 dy12 = _mm_sub_ps(iy1,jy2);
1349 dz12 = _mm_sub_ps(iz1,jz2);
1350 dx20 = _mm_sub_ps(ix2,jx0);
1351 dy20 = _mm_sub_ps(iy2,jy0);
1352 dz20 = _mm_sub_ps(iz2,jz0);
1353 dx21 = _mm_sub_ps(ix2,jx1);
1354 dy21 = _mm_sub_ps(iy2,jy1);
1355 dz21 = _mm_sub_ps(iz2,jz1);
1356 dx22 = _mm_sub_ps(ix2,jx2);
1357 dy22 = _mm_sub_ps(iy2,jy2);
1358 dz22 = _mm_sub_ps(iz2,jz2);
1360 /* Calculate squared distance and things based on it */
1361 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1362 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1363 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1364 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1365 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1366 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1367 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1368 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1369 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1371 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1372 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1373 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1374 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1375 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1376 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1377 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1378 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1379 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1381 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1382 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1383 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1384 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1385 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1386 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1387 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1388 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1389 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1391 fjx0 = _mm_setzero_ps();
1392 fjy0 = _mm_setzero_ps();
1393 fjz0 = _mm_setzero_ps();
1394 fjx1 = _mm_setzero_ps();
1395 fjy1 = _mm_setzero_ps();
1396 fjz1 = _mm_setzero_ps();
1397 fjx2 = _mm_setzero_ps();
1398 fjy2 = _mm_setzero_ps();
1399 fjz2 = _mm_setzero_ps();
1401 /**************************
1402 * CALCULATE INTERACTIONS *
1403 **************************/
1405 r00 = _mm_mul_ps(rsq00,rinv00);
1407 /* Calculate table index by multiplying r with table scale and truncate to integer */
1408 rt = _mm_mul_ps(r00,vftabscale);
1409 vfitab = _mm_cvttps_epi32(rt);
1411 vfeps = _mm_frcz_ps(rt);
1413 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1415 twovfeps = _mm_add_ps(vfeps,vfeps);
1416 vfitab = _mm_slli_epi32(vfitab,3);
1418 /* EWALD ELECTROSTATICS */
1420 /* Analytical PME correction */
1421 zeta2 = _mm_mul_ps(beta2,rsq00);
1422 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
1423 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1424 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1425 felec = _mm_mul_ps(qq00,felec);
1427 /* CUBIC SPLINE TABLE DISPERSION */
1428 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1429 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1430 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1431 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1432 _MM_TRANSPOSE4_PS(Y,F,G,H);
1433 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1434 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1435 fvdw6 = _mm_mul_ps(c6_00,FF);
1437 /* CUBIC SPLINE TABLE REPULSION */
1438 vfitab = _mm_add_epi32(vfitab,ifour);
1439 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1440 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1441 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1442 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1443 _MM_TRANSPOSE4_PS(Y,F,G,H);
1444 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1445 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1446 fvdw12 = _mm_mul_ps(c12_00,FF);
1447 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1449 fscal = _mm_add_ps(felec,fvdw);
1451 /* Update vectorial force */
1452 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1453 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1454 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1456 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1457 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1458 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1460 /**************************
1461 * CALCULATE INTERACTIONS *
1462 **************************/
1464 r01 = _mm_mul_ps(rsq01,rinv01);
1466 /* EWALD ELECTROSTATICS */
1468 /* Analytical PME correction */
1469 zeta2 = _mm_mul_ps(beta2,rsq01);
1470 rinv3 = _mm_mul_ps(rinvsq01,rinv01);
1471 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1472 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1473 felec = _mm_mul_ps(qq01,felec);
1477 /* Update vectorial force */
1478 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1479 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1480 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1482 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1483 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1484 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1486 /**************************
1487 * CALCULATE INTERACTIONS *
1488 **************************/
1490 r02 = _mm_mul_ps(rsq02,rinv02);
1492 /* EWALD ELECTROSTATICS */
1494 /* Analytical PME correction */
1495 zeta2 = _mm_mul_ps(beta2,rsq02);
1496 rinv3 = _mm_mul_ps(rinvsq02,rinv02);
1497 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1498 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1499 felec = _mm_mul_ps(qq02,felec);
1503 /* Update vectorial force */
1504 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1505 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1506 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1508 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1509 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1510 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1512 /**************************
1513 * CALCULATE INTERACTIONS *
1514 **************************/
1516 r10 = _mm_mul_ps(rsq10,rinv10);
1518 /* EWALD ELECTROSTATICS */
1520 /* Analytical PME correction */
1521 zeta2 = _mm_mul_ps(beta2,rsq10);
1522 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
1523 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1524 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1525 felec = _mm_mul_ps(qq10,felec);
1529 /* Update vectorial force */
1530 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1531 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1532 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1534 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1535 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1536 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1538 /**************************
1539 * CALCULATE INTERACTIONS *
1540 **************************/
1542 r11 = _mm_mul_ps(rsq11,rinv11);
1544 /* EWALD ELECTROSTATICS */
1546 /* Analytical PME correction */
1547 zeta2 = _mm_mul_ps(beta2,rsq11);
1548 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1549 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1550 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1551 felec = _mm_mul_ps(qq11,felec);
1555 /* Update vectorial force */
1556 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1557 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1558 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1560 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1561 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1562 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1564 /**************************
1565 * CALCULATE INTERACTIONS *
1566 **************************/
1568 r12 = _mm_mul_ps(rsq12,rinv12);
1570 /* EWALD ELECTROSTATICS */
1572 /* Analytical PME correction */
1573 zeta2 = _mm_mul_ps(beta2,rsq12);
1574 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1575 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1576 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1577 felec = _mm_mul_ps(qq12,felec);
1581 /* Update vectorial force */
1582 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1583 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1584 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1586 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1587 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1588 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1590 /**************************
1591 * CALCULATE INTERACTIONS *
1592 **************************/
1594 r20 = _mm_mul_ps(rsq20,rinv20);
1596 /* EWALD ELECTROSTATICS */
1598 /* Analytical PME correction */
1599 zeta2 = _mm_mul_ps(beta2,rsq20);
1600 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
1601 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1602 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1603 felec = _mm_mul_ps(qq20,felec);
1607 /* Update vectorial force */
1608 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1609 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1610 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1612 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1613 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1614 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1616 /**************************
1617 * CALCULATE INTERACTIONS *
1618 **************************/
1620 r21 = _mm_mul_ps(rsq21,rinv21);
1622 /* EWALD ELECTROSTATICS */
1624 /* Analytical PME correction */
1625 zeta2 = _mm_mul_ps(beta2,rsq21);
1626 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1627 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1628 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1629 felec = _mm_mul_ps(qq21,felec);
1633 /* Update vectorial force */
1634 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1635 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1636 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1638 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1639 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1640 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1642 /**************************
1643 * CALCULATE INTERACTIONS *
1644 **************************/
1646 r22 = _mm_mul_ps(rsq22,rinv22);
1648 /* EWALD ELECTROSTATICS */
1650 /* Analytical PME correction */
1651 zeta2 = _mm_mul_ps(beta2,rsq22);
1652 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1653 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1654 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1655 felec = _mm_mul_ps(qq22,felec);
1659 /* Update vectorial force */
1660 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1661 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1662 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1664 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1665 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1666 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1668 fjptrA = f+j_coord_offsetA;
1669 fjptrB = f+j_coord_offsetB;
1670 fjptrC = f+j_coord_offsetC;
1671 fjptrD = f+j_coord_offsetD;
1673 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1674 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1676 /* Inner loop uses 278 flops */
1679 if(jidx<j_index_end)
1682 /* Get j neighbor index, and coordinate index */
1683 jnrlistA = jjnr[jidx];
1684 jnrlistB = jjnr[jidx+1];
1685 jnrlistC = jjnr[jidx+2];
1686 jnrlistD = jjnr[jidx+3];
1687 /* Sign of each element will be negative for non-real atoms.
1688 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1689 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1691 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1692 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1693 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1694 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1695 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1696 j_coord_offsetA = DIM*jnrA;
1697 j_coord_offsetB = DIM*jnrB;
1698 j_coord_offsetC = DIM*jnrC;
1699 j_coord_offsetD = DIM*jnrD;
1701 /* load j atom coordinates */
1702 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1703 x+j_coord_offsetC,x+j_coord_offsetD,
1704 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1706 /* Calculate displacement vector */
1707 dx00 = _mm_sub_ps(ix0,jx0);
1708 dy00 = _mm_sub_ps(iy0,jy0);
1709 dz00 = _mm_sub_ps(iz0,jz0);
1710 dx01 = _mm_sub_ps(ix0,jx1);
1711 dy01 = _mm_sub_ps(iy0,jy1);
1712 dz01 = _mm_sub_ps(iz0,jz1);
1713 dx02 = _mm_sub_ps(ix0,jx2);
1714 dy02 = _mm_sub_ps(iy0,jy2);
1715 dz02 = _mm_sub_ps(iz0,jz2);
1716 dx10 = _mm_sub_ps(ix1,jx0);
1717 dy10 = _mm_sub_ps(iy1,jy0);
1718 dz10 = _mm_sub_ps(iz1,jz0);
1719 dx11 = _mm_sub_ps(ix1,jx1);
1720 dy11 = _mm_sub_ps(iy1,jy1);
1721 dz11 = _mm_sub_ps(iz1,jz1);
1722 dx12 = _mm_sub_ps(ix1,jx2);
1723 dy12 = _mm_sub_ps(iy1,jy2);
1724 dz12 = _mm_sub_ps(iz1,jz2);
1725 dx20 = _mm_sub_ps(ix2,jx0);
1726 dy20 = _mm_sub_ps(iy2,jy0);
1727 dz20 = _mm_sub_ps(iz2,jz0);
1728 dx21 = _mm_sub_ps(ix2,jx1);
1729 dy21 = _mm_sub_ps(iy2,jy1);
1730 dz21 = _mm_sub_ps(iz2,jz1);
1731 dx22 = _mm_sub_ps(ix2,jx2);
1732 dy22 = _mm_sub_ps(iy2,jy2);
1733 dz22 = _mm_sub_ps(iz2,jz2);
1735 /* Calculate squared distance and things based on it */
1736 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1737 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1738 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1739 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1740 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1741 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1742 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1743 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1744 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1746 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1747 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1748 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1749 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1750 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1751 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1752 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1753 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1754 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1756 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1757 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1758 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1759 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1760 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1761 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1762 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1763 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1764 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1766 fjx0 = _mm_setzero_ps();
1767 fjy0 = _mm_setzero_ps();
1768 fjz0 = _mm_setzero_ps();
1769 fjx1 = _mm_setzero_ps();
1770 fjy1 = _mm_setzero_ps();
1771 fjz1 = _mm_setzero_ps();
1772 fjx2 = _mm_setzero_ps();
1773 fjy2 = _mm_setzero_ps();
1774 fjz2 = _mm_setzero_ps();
1776 /**************************
1777 * CALCULATE INTERACTIONS *
1778 **************************/
1780 r00 = _mm_mul_ps(rsq00,rinv00);
1781 r00 = _mm_andnot_ps(dummy_mask,r00);
1783 /* Calculate table index by multiplying r with table scale and truncate to integer */
1784 rt = _mm_mul_ps(r00,vftabscale);
1785 vfitab = _mm_cvttps_epi32(rt);
1787 vfeps = _mm_frcz_ps(rt);
1789 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1791 twovfeps = _mm_add_ps(vfeps,vfeps);
1792 vfitab = _mm_slli_epi32(vfitab,3);
1794 /* EWALD ELECTROSTATICS */
1796 /* Analytical PME correction */
1797 zeta2 = _mm_mul_ps(beta2,rsq00);
1798 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
1799 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1800 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1801 felec = _mm_mul_ps(qq00,felec);
1803 /* CUBIC SPLINE TABLE DISPERSION */
1804 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1805 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1806 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1807 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1808 _MM_TRANSPOSE4_PS(Y,F,G,H);
1809 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1810 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1811 fvdw6 = _mm_mul_ps(c6_00,FF);
1813 /* CUBIC SPLINE TABLE REPULSION */
1814 vfitab = _mm_add_epi32(vfitab,ifour);
1815 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1816 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1817 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1818 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1819 _MM_TRANSPOSE4_PS(Y,F,G,H);
1820 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1821 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1822 fvdw12 = _mm_mul_ps(c12_00,FF);
1823 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1825 fscal = _mm_add_ps(felec,fvdw);
1827 fscal = _mm_andnot_ps(dummy_mask,fscal);
1829 /* Update vectorial force */
1830 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1831 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1832 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1834 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1835 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1836 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1838 /**************************
1839 * CALCULATE INTERACTIONS *
1840 **************************/
1842 r01 = _mm_mul_ps(rsq01,rinv01);
1843 r01 = _mm_andnot_ps(dummy_mask,r01);
1845 /* EWALD ELECTROSTATICS */
1847 /* Analytical PME correction */
1848 zeta2 = _mm_mul_ps(beta2,rsq01);
1849 rinv3 = _mm_mul_ps(rinvsq01,rinv01);
1850 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1851 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1852 felec = _mm_mul_ps(qq01,felec);
1856 fscal = _mm_andnot_ps(dummy_mask,fscal);
1858 /* Update vectorial force */
1859 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1860 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1861 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1863 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1864 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1865 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1867 /**************************
1868 * CALCULATE INTERACTIONS *
1869 **************************/
1871 r02 = _mm_mul_ps(rsq02,rinv02);
1872 r02 = _mm_andnot_ps(dummy_mask,r02);
1874 /* EWALD ELECTROSTATICS */
1876 /* Analytical PME correction */
1877 zeta2 = _mm_mul_ps(beta2,rsq02);
1878 rinv3 = _mm_mul_ps(rinvsq02,rinv02);
1879 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1880 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1881 felec = _mm_mul_ps(qq02,felec);
1885 fscal = _mm_andnot_ps(dummy_mask,fscal);
1887 /* Update vectorial force */
1888 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1889 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1890 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1892 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1893 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1894 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1896 /**************************
1897 * CALCULATE INTERACTIONS *
1898 **************************/
1900 r10 = _mm_mul_ps(rsq10,rinv10);
1901 r10 = _mm_andnot_ps(dummy_mask,r10);
1903 /* EWALD ELECTROSTATICS */
1905 /* Analytical PME correction */
1906 zeta2 = _mm_mul_ps(beta2,rsq10);
1907 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
1908 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1909 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1910 felec = _mm_mul_ps(qq10,felec);
1914 fscal = _mm_andnot_ps(dummy_mask,fscal);
1916 /* Update vectorial force */
1917 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1918 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1919 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1921 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1922 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1923 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1925 /**************************
1926 * CALCULATE INTERACTIONS *
1927 **************************/
1929 r11 = _mm_mul_ps(rsq11,rinv11);
1930 r11 = _mm_andnot_ps(dummy_mask,r11);
1932 /* EWALD ELECTROSTATICS */
1934 /* Analytical PME correction */
1935 zeta2 = _mm_mul_ps(beta2,rsq11);
1936 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1937 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1938 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1939 felec = _mm_mul_ps(qq11,felec);
1943 fscal = _mm_andnot_ps(dummy_mask,fscal);
1945 /* Update vectorial force */
1946 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1947 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1948 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1950 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1951 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1952 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1954 /**************************
1955 * CALCULATE INTERACTIONS *
1956 **************************/
1958 r12 = _mm_mul_ps(rsq12,rinv12);
1959 r12 = _mm_andnot_ps(dummy_mask,r12);
1961 /* EWALD ELECTROSTATICS */
1963 /* Analytical PME correction */
1964 zeta2 = _mm_mul_ps(beta2,rsq12);
1965 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1966 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1967 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1968 felec = _mm_mul_ps(qq12,felec);
1972 fscal = _mm_andnot_ps(dummy_mask,fscal);
1974 /* Update vectorial force */
1975 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1976 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1977 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1979 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1980 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1981 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1983 /**************************
1984 * CALCULATE INTERACTIONS *
1985 **************************/
1987 r20 = _mm_mul_ps(rsq20,rinv20);
1988 r20 = _mm_andnot_ps(dummy_mask,r20);
1990 /* EWALD ELECTROSTATICS */
1992 /* Analytical PME correction */
1993 zeta2 = _mm_mul_ps(beta2,rsq20);
1994 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
1995 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1996 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1997 felec = _mm_mul_ps(qq20,felec);
2001 fscal = _mm_andnot_ps(dummy_mask,fscal);
2003 /* Update vectorial force */
2004 fix2 = _mm_macc_ps(dx20,fscal,fix2);
2005 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
2006 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
2008 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
2009 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
2010 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
2012 /**************************
2013 * CALCULATE INTERACTIONS *
2014 **************************/
2016 r21 = _mm_mul_ps(rsq21,rinv21);
2017 r21 = _mm_andnot_ps(dummy_mask,r21);
2019 /* EWALD ELECTROSTATICS */
2021 /* Analytical PME correction */
2022 zeta2 = _mm_mul_ps(beta2,rsq21);
2023 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
2024 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2025 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2026 felec = _mm_mul_ps(qq21,felec);
2030 fscal = _mm_andnot_ps(dummy_mask,fscal);
2032 /* Update vectorial force */
2033 fix2 = _mm_macc_ps(dx21,fscal,fix2);
2034 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
2035 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
2037 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
2038 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
2039 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
2041 /**************************
2042 * CALCULATE INTERACTIONS *
2043 **************************/
2045 r22 = _mm_mul_ps(rsq22,rinv22);
2046 r22 = _mm_andnot_ps(dummy_mask,r22);
2048 /* EWALD ELECTROSTATICS */
2050 /* Analytical PME correction */
2051 zeta2 = _mm_mul_ps(beta2,rsq22);
2052 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
2053 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2054 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2055 felec = _mm_mul_ps(qq22,felec);
2059 fscal = _mm_andnot_ps(dummy_mask,fscal);
2061 /* Update vectorial force */
2062 fix2 = _mm_macc_ps(dx22,fscal,fix2);
2063 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
2064 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
2066 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
2067 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
2068 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
2070 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2071 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2072 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2073 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2075 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2076 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2078 /* Inner loop uses 287 flops */
2081 /* End of innermost loop */
2083 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2084 f+i_coord_offset,fshift+i_shift_offset);
2086 /* Increment number of inner iterations */
2087 inneriter += j_index_end - j_index_start;
2089 /* Outer loop uses 18 flops */
2092 /* Increment number of outer iterations */
2095 /* Update outer/inner flops */
2097 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*287);