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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_ElecEwSh_VdwLJEwSh_GeomW3W3_VF_avx_128_fma_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LJEwald
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSh_VdwLJEwSh_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);
124 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
125 __m128 one_half = _mm_set1_ps(0.5);
126 __m128 minus_one = _mm_set1_ps(-1.0);
128 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
129 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
131 __m128 dummy_mask,cutoff_mask;
132 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
133 __m128 one = _mm_set1_ps(1.0);
134 __m128 two = _mm_set1_ps(2.0);
140 jindex = nlist->jindex;
142 shiftidx = nlist->shift;
144 shiftvec = fr->shift_vec[0];
145 fshift = fr->fshift[0];
146 facel = _mm_set1_ps(fr->epsfac);
147 charge = mdatoms->chargeA;
148 nvdwtype = fr->ntype;
150 vdwtype = mdatoms->typeA;
151 vdwgridparam = fr->ljpme_c6grid;
152 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
153 ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
154 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
156 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
157 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
158 beta2 = _mm_mul_ps(beta,beta);
159 beta3 = _mm_mul_ps(beta,beta2);
160 ewtab = fr->ic->tabq_coul_FDV0;
161 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
162 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
164 /* Setup water-specific parameters */
165 inr = nlist->iinr[0];
166 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
167 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
168 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
169 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
171 jq0 = _mm_set1_ps(charge[inr+0]);
172 jq1 = _mm_set1_ps(charge[inr+1]);
173 jq2 = _mm_set1_ps(charge[inr+2]);
174 vdwjidx0A = 2*vdwtype[inr+0];
175 qq00 = _mm_mul_ps(iq0,jq0);
176 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
177 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
178 c6grid_00 = _mm_set1_ps(vdwgridparam[vdwioffset0+vdwjidx0A]);
179 qq01 = _mm_mul_ps(iq0,jq1);
180 qq02 = _mm_mul_ps(iq0,jq2);
181 qq10 = _mm_mul_ps(iq1,jq0);
182 qq11 = _mm_mul_ps(iq1,jq1);
183 qq12 = _mm_mul_ps(iq1,jq2);
184 qq20 = _mm_mul_ps(iq2,jq0);
185 qq21 = _mm_mul_ps(iq2,jq1);
186 qq22 = _mm_mul_ps(iq2,jq2);
188 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
189 rcutoff_scalar = fr->rcoulomb;
190 rcutoff = _mm_set1_ps(rcutoff_scalar);
191 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
193 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
194 rvdw = _mm_set1_ps(fr->rvdw);
196 /* Avoid stupid compiler warnings */
197 jnrA = jnrB = jnrC = jnrD = 0;
206 for(iidx=0;iidx<4*DIM;iidx++)
211 /* Start outer loop over neighborlists */
212 for(iidx=0; iidx<nri; iidx++)
214 /* Load shift vector for this list */
215 i_shift_offset = DIM*shiftidx[iidx];
217 /* Load limits for loop over neighbors */
218 j_index_start = jindex[iidx];
219 j_index_end = jindex[iidx+1];
221 /* Get outer coordinate index */
223 i_coord_offset = DIM*inr;
225 /* Load i particle coords and add shift vector */
226 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
227 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
229 fix0 = _mm_setzero_ps();
230 fiy0 = _mm_setzero_ps();
231 fiz0 = _mm_setzero_ps();
232 fix1 = _mm_setzero_ps();
233 fiy1 = _mm_setzero_ps();
234 fiz1 = _mm_setzero_ps();
235 fix2 = _mm_setzero_ps();
236 fiy2 = _mm_setzero_ps();
237 fiz2 = _mm_setzero_ps();
239 /* Reset potential sums */
240 velecsum = _mm_setzero_ps();
241 vvdwsum = _mm_setzero_ps();
243 /* Start inner kernel loop */
244 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
247 /* Get j neighbor index, and coordinate index */
252 j_coord_offsetA = DIM*jnrA;
253 j_coord_offsetB = DIM*jnrB;
254 j_coord_offsetC = DIM*jnrC;
255 j_coord_offsetD = DIM*jnrD;
257 /* load j atom coordinates */
258 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
259 x+j_coord_offsetC,x+j_coord_offsetD,
260 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
262 /* Calculate displacement vector */
263 dx00 = _mm_sub_ps(ix0,jx0);
264 dy00 = _mm_sub_ps(iy0,jy0);
265 dz00 = _mm_sub_ps(iz0,jz0);
266 dx01 = _mm_sub_ps(ix0,jx1);
267 dy01 = _mm_sub_ps(iy0,jy1);
268 dz01 = _mm_sub_ps(iz0,jz1);
269 dx02 = _mm_sub_ps(ix0,jx2);
270 dy02 = _mm_sub_ps(iy0,jy2);
271 dz02 = _mm_sub_ps(iz0,jz2);
272 dx10 = _mm_sub_ps(ix1,jx0);
273 dy10 = _mm_sub_ps(iy1,jy0);
274 dz10 = _mm_sub_ps(iz1,jz0);
275 dx11 = _mm_sub_ps(ix1,jx1);
276 dy11 = _mm_sub_ps(iy1,jy1);
277 dz11 = _mm_sub_ps(iz1,jz1);
278 dx12 = _mm_sub_ps(ix1,jx2);
279 dy12 = _mm_sub_ps(iy1,jy2);
280 dz12 = _mm_sub_ps(iz1,jz2);
281 dx20 = _mm_sub_ps(ix2,jx0);
282 dy20 = _mm_sub_ps(iy2,jy0);
283 dz20 = _mm_sub_ps(iz2,jz0);
284 dx21 = _mm_sub_ps(ix2,jx1);
285 dy21 = _mm_sub_ps(iy2,jy1);
286 dz21 = _mm_sub_ps(iz2,jz1);
287 dx22 = _mm_sub_ps(ix2,jx2);
288 dy22 = _mm_sub_ps(iy2,jy2);
289 dz22 = _mm_sub_ps(iz2,jz2);
291 /* Calculate squared distance and things based on it */
292 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
293 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
294 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
295 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
296 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
297 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
298 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
299 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
300 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
302 rinv00 = gmx_mm_invsqrt_ps(rsq00);
303 rinv01 = gmx_mm_invsqrt_ps(rsq01);
304 rinv02 = gmx_mm_invsqrt_ps(rsq02);
305 rinv10 = gmx_mm_invsqrt_ps(rsq10);
306 rinv11 = gmx_mm_invsqrt_ps(rsq11);
307 rinv12 = gmx_mm_invsqrt_ps(rsq12);
308 rinv20 = gmx_mm_invsqrt_ps(rsq20);
309 rinv21 = gmx_mm_invsqrt_ps(rsq21);
310 rinv22 = gmx_mm_invsqrt_ps(rsq22);
312 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
313 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
314 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
315 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
316 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
317 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
318 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
319 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
320 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
322 fjx0 = _mm_setzero_ps();
323 fjy0 = _mm_setzero_ps();
324 fjz0 = _mm_setzero_ps();
325 fjx1 = _mm_setzero_ps();
326 fjy1 = _mm_setzero_ps();
327 fjz1 = _mm_setzero_ps();
328 fjx2 = _mm_setzero_ps();
329 fjy2 = _mm_setzero_ps();
330 fjz2 = _mm_setzero_ps();
332 /**************************
333 * CALCULATE INTERACTIONS *
334 **************************/
336 if (gmx_mm_any_lt(rsq00,rcutoff2))
339 r00 = _mm_mul_ps(rsq00,rinv00);
341 /* EWALD ELECTROSTATICS */
343 /* Analytical PME correction */
344 zeta2 = _mm_mul_ps(beta2,rsq00);
345 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
346 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
347 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
348 felec = _mm_mul_ps(qq00,felec);
349 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
350 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv00,sh_ewald));
351 velec = _mm_mul_ps(qq00,velec);
353 /* Analytical LJ-PME */
354 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
355 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
356 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
357 exponent = gmx_simd_exp_r(ewcljrsq);
358 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
359 poly = _mm_mul_ps(exponent,_mm_macc_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half,_mm_sub_ps(one,ewcljrsq)));
360 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
361 vvdw6 = _mm_mul_ps(_mm_macc_ps(-c6grid_00,_mm_sub_ps(one,poly),c6_00),rinvsix);
362 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
363 vvdw = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
364 _mm_mul_ps(_mm_sub_ps(vvdw6,_mm_macc_ps(c6grid_00,sh_lj_ewald,_mm_mul_ps(c6_00,sh_vdw_invrcut6))),one_sixth));
365 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
366 fvdw = _mm_mul_ps(_mm_add_ps(vvdw12,_mm_msub_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6),vvdw6)),rinvsq00);
368 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
370 /* Update potential sum for this i atom from the interaction with this j atom. */
371 velec = _mm_and_ps(velec,cutoff_mask);
372 velecsum = _mm_add_ps(velecsum,velec);
373 vvdw = _mm_and_ps(vvdw,cutoff_mask);
374 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
376 fscal = _mm_add_ps(felec,fvdw);
378 fscal = _mm_and_ps(fscal,cutoff_mask);
380 /* Update vectorial force */
381 fix0 = _mm_macc_ps(dx00,fscal,fix0);
382 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
383 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
385 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
386 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
387 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
391 /**************************
392 * CALCULATE INTERACTIONS *
393 **************************/
395 if (gmx_mm_any_lt(rsq01,rcutoff2))
398 r01 = _mm_mul_ps(rsq01,rinv01);
400 /* EWALD ELECTROSTATICS */
402 /* Analytical PME correction */
403 zeta2 = _mm_mul_ps(beta2,rsq01);
404 rinv3 = _mm_mul_ps(rinvsq01,rinv01);
405 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
406 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
407 felec = _mm_mul_ps(qq01,felec);
408 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
409 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv01,sh_ewald));
410 velec = _mm_mul_ps(qq01,velec);
412 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
414 /* Update potential sum for this i atom from the interaction with this j atom. */
415 velec = _mm_and_ps(velec,cutoff_mask);
416 velecsum = _mm_add_ps(velecsum,velec);
420 fscal = _mm_and_ps(fscal,cutoff_mask);
422 /* Update vectorial force */
423 fix0 = _mm_macc_ps(dx01,fscal,fix0);
424 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
425 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
427 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
428 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
429 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
433 /**************************
434 * CALCULATE INTERACTIONS *
435 **************************/
437 if (gmx_mm_any_lt(rsq02,rcutoff2))
440 r02 = _mm_mul_ps(rsq02,rinv02);
442 /* EWALD ELECTROSTATICS */
444 /* Analytical PME correction */
445 zeta2 = _mm_mul_ps(beta2,rsq02);
446 rinv3 = _mm_mul_ps(rinvsq02,rinv02);
447 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
448 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
449 felec = _mm_mul_ps(qq02,felec);
450 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
451 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv02,sh_ewald));
452 velec = _mm_mul_ps(qq02,velec);
454 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
456 /* Update potential sum for this i atom from the interaction with this j atom. */
457 velec = _mm_and_ps(velec,cutoff_mask);
458 velecsum = _mm_add_ps(velecsum,velec);
462 fscal = _mm_and_ps(fscal,cutoff_mask);
464 /* Update vectorial force */
465 fix0 = _mm_macc_ps(dx02,fscal,fix0);
466 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
467 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
469 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
470 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
471 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
475 /**************************
476 * CALCULATE INTERACTIONS *
477 **************************/
479 if (gmx_mm_any_lt(rsq10,rcutoff2))
482 r10 = _mm_mul_ps(rsq10,rinv10);
484 /* EWALD ELECTROSTATICS */
486 /* Analytical PME correction */
487 zeta2 = _mm_mul_ps(beta2,rsq10);
488 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
489 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
490 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
491 felec = _mm_mul_ps(qq10,felec);
492 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
493 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv10,sh_ewald));
494 velec = _mm_mul_ps(qq10,velec);
496 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
498 /* Update potential sum for this i atom from the interaction with this j atom. */
499 velec = _mm_and_ps(velec,cutoff_mask);
500 velecsum = _mm_add_ps(velecsum,velec);
504 fscal = _mm_and_ps(fscal,cutoff_mask);
506 /* Update vectorial force */
507 fix1 = _mm_macc_ps(dx10,fscal,fix1);
508 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
509 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
511 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
512 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
513 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
517 /**************************
518 * CALCULATE INTERACTIONS *
519 **************************/
521 if (gmx_mm_any_lt(rsq11,rcutoff2))
524 r11 = _mm_mul_ps(rsq11,rinv11);
526 /* EWALD ELECTROSTATICS */
528 /* Analytical PME correction */
529 zeta2 = _mm_mul_ps(beta2,rsq11);
530 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
531 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
532 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
533 felec = _mm_mul_ps(qq11,felec);
534 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
535 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv11,sh_ewald));
536 velec = _mm_mul_ps(qq11,velec);
538 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
540 /* Update potential sum for this i atom from the interaction with this j atom. */
541 velec = _mm_and_ps(velec,cutoff_mask);
542 velecsum = _mm_add_ps(velecsum,velec);
546 fscal = _mm_and_ps(fscal,cutoff_mask);
548 /* Update vectorial force */
549 fix1 = _mm_macc_ps(dx11,fscal,fix1);
550 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
551 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
553 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
554 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
555 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
559 /**************************
560 * CALCULATE INTERACTIONS *
561 **************************/
563 if (gmx_mm_any_lt(rsq12,rcutoff2))
566 r12 = _mm_mul_ps(rsq12,rinv12);
568 /* EWALD ELECTROSTATICS */
570 /* Analytical PME correction */
571 zeta2 = _mm_mul_ps(beta2,rsq12);
572 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
573 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
574 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
575 felec = _mm_mul_ps(qq12,felec);
576 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
577 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv12,sh_ewald));
578 velec = _mm_mul_ps(qq12,velec);
580 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
582 /* Update potential sum for this i atom from the interaction with this j atom. */
583 velec = _mm_and_ps(velec,cutoff_mask);
584 velecsum = _mm_add_ps(velecsum,velec);
588 fscal = _mm_and_ps(fscal,cutoff_mask);
590 /* Update vectorial force */
591 fix1 = _mm_macc_ps(dx12,fscal,fix1);
592 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
593 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
595 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
596 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
597 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
601 /**************************
602 * CALCULATE INTERACTIONS *
603 **************************/
605 if (gmx_mm_any_lt(rsq20,rcutoff2))
608 r20 = _mm_mul_ps(rsq20,rinv20);
610 /* EWALD ELECTROSTATICS */
612 /* Analytical PME correction */
613 zeta2 = _mm_mul_ps(beta2,rsq20);
614 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
615 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
616 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
617 felec = _mm_mul_ps(qq20,felec);
618 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
619 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv20,sh_ewald));
620 velec = _mm_mul_ps(qq20,velec);
622 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
624 /* Update potential sum for this i atom from the interaction with this j atom. */
625 velec = _mm_and_ps(velec,cutoff_mask);
626 velecsum = _mm_add_ps(velecsum,velec);
630 fscal = _mm_and_ps(fscal,cutoff_mask);
632 /* Update vectorial force */
633 fix2 = _mm_macc_ps(dx20,fscal,fix2);
634 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
635 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
637 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
638 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
639 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
643 /**************************
644 * CALCULATE INTERACTIONS *
645 **************************/
647 if (gmx_mm_any_lt(rsq21,rcutoff2))
650 r21 = _mm_mul_ps(rsq21,rinv21);
652 /* EWALD ELECTROSTATICS */
654 /* Analytical PME correction */
655 zeta2 = _mm_mul_ps(beta2,rsq21);
656 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
657 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
658 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
659 felec = _mm_mul_ps(qq21,felec);
660 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
661 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv21,sh_ewald));
662 velec = _mm_mul_ps(qq21,velec);
664 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
666 /* Update potential sum for this i atom from the interaction with this j atom. */
667 velec = _mm_and_ps(velec,cutoff_mask);
668 velecsum = _mm_add_ps(velecsum,velec);
672 fscal = _mm_and_ps(fscal,cutoff_mask);
674 /* Update vectorial force */
675 fix2 = _mm_macc_ps(dx21,fscal,fix2);
676 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
677 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
679 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
680 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
681 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
685 /**************************
686 * CALCULATE INTERACTIONS *
687 **************************/
689 if (gmx_mm_any_lt(rsq22,rcutoff2))
692 r22 = _mm_mul_ps(rsq22,rinv22);
694 /* EWALD ELECTROSTATICS */
696 /* Analytical PME correction */
697 zeta2 = _mm_mul_ps(beta2,rsq22);
698 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
699 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
700 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
701 felec = _mm_mul_ps(qq22,felec);
702 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
703 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv22,sh_ewald));
704 velec = _mm_mul_ps(qq22,velec);
706 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
708 /* Update potential sum for this i atom from the interaction with this j atom. */
709 velec = _mm_and_ps(velec,cutoff_mask);
710 velecsum = _mm_add_ps(velecsum,velec);
714 fscal = _mm_and_ps(fscal,cutoff_mask);
716 /* Update vectorial force */
717 fix2 = _mm_macc_ps(dx22,fscal,fix2);
718 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
719 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
721 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
722 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
723 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
727 fjptrA = f+j_coord_offsetA;
728 fjptrB = f+j_coord_offsetB;
729 fjptrC = f+j_coord_offsetC;
730 fjptrD = f+j_coord_offsetD;
732 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
733 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
735 /* Inner loop uses 327 flops */
741 /* Get j neighbor index, and coordinate index */
742 jnrlistA = jjnr[jidx];
743 jnrlistB = jjnr[jidx+1];
744 jnrlistC = jjnr[jidx+2];
745 jnrlistD = jjnr[jidx+3];
746 /* Sign of each element will be negative for non-real atoms.
747 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
748 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
750 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
751 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
752 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
753 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
754 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
755 j_coord_offsetA = DIM*jnrA;
756 j_coord_offsetB = DIM*jnrB;
757 j_coord_offsetC = DIM*jnrC;
758 j_coord_offsetD = DIM*jnrD;
760 /* load j atom coordinates */
761 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
762 x+j_coord_offsetC,x+j_coord_offsetD,
763 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
765 /* Calculate displacement vector */
766 dx00 = _mm_sub_ps(ix0,jx0);
767 dy00 = _mm_sub_ps(iy0,jy0);
768 dz00 = _mm_sub_ps(iz0,jz0);
769 dx01 = _mm_sub_ps(ix0,jx1);
770 dy01 = _mm_sub_ps(iy0,jy1);
771 dz01 = _mm_sub_ps(iz0,jz1);
772 dx02 = _mm_sub_ps(ix0,jx2);
773 dy02 = _mm_sub_ps(iy0,jy2);
774 dz02 = _mm_sub_ps(iz0,jz2);
775 dx10 = _mm_sub_ps(ix1,jx0);
776 dy10 = _mm_sub_ps(iy1,jy0);
777 dz10 = _mm_sub_ps(iz1,jz0);
778 dx11 = _mm_sub_ps(ix1,jx1);
779 dy11 = _mm_sub_ps(iy1,jy1);
780 dz11 = _mm_sub_ps(iz1,jz1);
781 dx12 = _mm_sub_ps(ix1,jx2);
782 dy12 = _mm_sub_ps(iy1,jy2);
783 dz12 = _mm_sub_ps(iz1,jz2);
784 dx20 = _mm_sub_ps(ix2,jx0);
785 dy20 = _mm_sub_ps(iy2,jy0);
786 dz20 = _mm_sub_ps(iz2,jz0);
787 dx21 = _mm_sub_ps(ix2,jx1);
788 dy21 = _mm_sub_ps(iy2,jy1);
789 dz21 = _mm_sub_ps(iz2,jz1);
790 dx22 = _mm_sub_ps(ix2,jx2);
791 dy22 = _mm_sub_ps(iy2,jy2);
792 dz22 = _mm_sub_ps(iz2,jz2);
794 /* Calculate squared distance and things based on it */
795 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
796 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
797 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
798 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
799 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
800 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
801 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
802 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
803 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
805 rinv00 = gmx_mm_invsqrt_ps(rsq00);
806 rinv01 = gmx_mm_invsqrt_ps(rsq01);
807 rinv02 = gmx_mm_invsqrt_ps(rsq02);
808 rinv10 = gmx_mm_invsqrt_ps(rsq10);
809 rinv11 = gmx_mm_invsqrt_ps(rsq11);
810 rinv12 = gmx_mm_invsqrt_ps(rsq12);
811 rinv20 = gmx_mm_invsqrt_ps(rsq20);
812 rinv21 = gmx_mm_invsqrt_ps(rsq21);
813 rinv22 = gmx_mm_invsqrt_ps(rsq22);
815 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
816 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
817 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
818 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
819 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
820 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
821 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
822 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
823 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
825 fjx0 = _mm_setzero_ps();
826 fjy0 = _mm_setzero_ps();
827 fjz0 = _mm_setzero_ps();
828 fjx1 = _mm_setzero_ps();
829 fjy1 = _mm_setzero_ps();
830 fjz1 = _mm_setzero_ps();
831 fjx2 = _mm_setzero_ps();
832 fjy2 = _mm_setzero_ps();
833 fjz2 = _mm_setzero_ps();
835 /**************************
836 * CALCULATE INTERACTIONS *
837 **************************/
839 if (gmx_mm_any_lt(rsq00,rcutoff2))
842 r00 = _mm_mul_ps(rsq00,rinv00);
843 r00 = _mm_andnot_ps(dummy_mask,r00);
845 /* EWALD ELECTROSTATICS */
847 /* Analytical PME correction */
848 zeta2 = _mm_mul_ps(beta2,rsq00);
849 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
850 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
851 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
852 felec = _mm_mul_ps(qq00,felec);
853 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
854 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv00,sh_ewald));
855 velec = _mm_mul_ps(qq00,velec);
857 /* Analytical LJ-PME */
858 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
859 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
860 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
861 exponent = gmx_simd_exp_r(ewcljrsq);
862 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
863 poly = _mm_mul_ps(exponent,_mm_macc_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half,_mm_sub_ps(one,ewcljrsq)));
864 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
865 vvdw6 = _mm_mul_ps(_mm_macc_ps(-c6grid_00,_mm_sub_ps(one,poly),c6_00),rinvsix);
866 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
867 vvdw = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
868 _mm_mul_ps(_mm_sub_ps(vvdw6,_mm_macc_ps(c6grid_00,sh_lj_ewald,_mm_mul_ps(c6_00,sh_vdw_invrcut6))),one_sixth));
869 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
870 fvdw = _mm_mul_ps(_mm_add_ps(vvdw12,_mm_msub_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6),vvdw6)),rinvsq00);
872 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
874 /* Update potential sum for this i atom from the interaction with this j atom. */
875 velec = _mm_and_ps(velec,cutoff_mask);
876 velec = _mm_andnot_ps(dummy_mask,velec);
877 velecsum = _mm_add_ps(velecsum,velec);
878 vvdw = _mm_and_ps(vvdw,cutoff_mask);
879 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
880 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
882 fscal = _mm_add_ps(felec,fvdw);
884 fscal = _mm_and_ps(fscal,cutoff_mask);
886 fscal = _mm_andnot_ps(dummy_mask,fscal);
888 /* Update vectorial force */
889 fix0 = _mm_macc_ps(dx00,fscal,fix0);
890 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
891 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
893 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
894 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
895 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
899 /**************************
900 * CALCULATE INTERACTIONS *
901 **************************/
903 if (gmx_mm_any_lt(rsq01,rcutoff2))
906 r01 = _mm_mul_ps(rsq01,rinv01);
907 r01 = _mm_andnot_ps(dummy_mask,r01);
909 /* EWALD ELECTROSTATICS */
911 /* Analytical PME correction */
912 zeta2 = _mm_mul_ps(beta2,rsq01);
913 rinv3 = _mm_mul_ps(rinvsq01,rinv01);
914 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
915 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
916 felec = _mm_mul_ps(qq01,felec);
917 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
918 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv01,sh_ewald));
919 velec = _mm_mul_ps(qq01,velec);
921 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
923 /* Update potential sum for this i atom from the interaction with this j atom. */
924 velec = _mm_and_ps(velec,cutoff_mask);
925 velec = _mm_andnot_ps(dummy_mask,velec);
926 velecsum = _mm_add_ps(velecsum,velec);
930 fscal = _mm_and_ps(fscal,cutoff_mask);
932 fscal = _mm_andnot_ps(dummy_mask,fscal);
934 /* Update vectorial force */
935 fix0 = _mm_macc_ps(dx01,fscal,fix0);
936 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
937 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
939 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
940 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
941 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
945 /**************************
946 * CALCULATE INTERACTIONS *
947 **************************/
949 if (gmx_mm_any_lt(rsq02,rcutoff2))
952 r02 = _mm_mul_ps(rsq02,rinv02);
953 r02 = _mm_andnot_ps(dummy_mask,r02);
955 /* EWALD ELECTROSTATICS */
957 /* Analytical PME correction */
958 zeta2 = _mm_mul_ps(beta2,rsq02);
959 rinv3 = _mm_mul_ps(rinvsq02,rinv02);
960 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
961 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
962 felec = _mm_mul_ps(qq02,felec);
963 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
964 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv02,sh_ewald));
965 velec = _mm_mul_ps(qq02,velec);
967 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
969 /* Update potential sum for this i atom from the interaction with this j atom. */
970 velec = _mm_and_ps(velec,cutoff_mask);
971 velec = _mm_andnot_ps(dummy_mask,velec);
972 velecsum = _mm_add_ps(velecsum,velec);
976 fscal = _mm_and_ps(fscal,cutoff_mask);
978 fscal = _mm_andnot_ps(dummy_mask,fscal);
980 /* Update vectorial force */
981 fix0 = _mm_macc_ps(dx02,fscal,fix0);
982 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
983 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
985 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
986 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
987 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
991 /**************************
992 * CALCULATE INTERACTIONS *
993 **************************/
995 if (gmx_mm_any_lt(rsq10,rcutoff2))
998 r10 = _mm_mul_ps(rsq10,rinv10);
999 r10 = _mm_andnot_ps(dummy_mask,r10);
1001 /* EWALD ELECTROSTATICS */
1003 /* Analytical PME correction */
1004 zeta2 = _mm_mul_ps(beta2,rsq10);
1005 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
1006 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1007 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1008 felec = _mm_mul_ps(qq10,felec);
1009 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1010 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv10,sh_ewald));
1011 velec = _mm_mul_ps(qq10,velec);
1013 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1015 /* Update potential sum for this i atom from the interaction with this j atom. */
1016 velec = _mm_and_ps(velec,cutoff_mask);
1017 velec = _mm_andnot_ps(dummy_mask,velec);
1018 velecsum = _mm_add_ps(velecsum,velec);
1022 fscal = _mm_and_ps(fscal,cutoff_mask);
1024 fscal = _mm_andnot_ps(dummy_mask,fscal);
1026 /* Update vectorial force */
1027 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1028 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1029 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1031 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1032 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1033 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1037 /**************************
1038 * CALCULATE INTERACTIONS *
1039 **************************/
1041 if (gmx_mm_any_lt(rsq11,rcutoff2))
1044 r11 = _mm_mul_ps(rsq11,rinv11);
1045 r11 = _mm_andnot_ps(dummy_mask,r11);
1047 /* EWALD ELECTROSTATICS */
1049 /* Analytical PME correction */
1050 zeta2 = _mm_mul_ps(beta2,rsq11);
1051 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1052 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1053 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1054 felec = _mm_mul_ps(qq11,felec);
1055 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1056 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv11,sh_ewald));
1057 velec = _mm_mul_ps(qq11,velec);
1059 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1061 /* Update potential sum for this i atom from the interaction with this j atom. */
1062 velec = _mm_and_ps(velec,cutoff_mask);
1063 velec = _mm_andnot_ps(dummy_mask,velec);
1064 velecsum = _mm_add_ps(velecsum,velec);
1068 fscal = _mm_and_ps(fscal,cutoff_mask);
1070 fscal = _mm_andnot_ps(dummy_mask,fscal);
1072 /* Update vectorial force */
1073 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1074 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1075 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1077 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1078 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1079 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1083 /**************************
1084 * CALCULATE INTERACTIONS *
1085 **************************/
1087 if (gmx_mm_any_lt(rsq12,rcutoff2))
1090 r12 = _mm_mul_ps(rsq12,rinv12);
1091 r12 = _mm_andnot_ps(dummy_mask,r12);
1093 /* EWALD ELECTROSTATICS */
1095 /* Analytical PME correction */
1096 zeta2 = _mm_mul_ps(beta2,rsq12);
1097 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1098 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1099 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1100 felec = _mm_mul_ps(qq12,felec);
1101 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1102 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv12,sh_ewald));
1103 velec = _mm_mul_ps(qq12,velec);
1105 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1107 /* Update potential sum for this i atom from the interaction with this j atom. */
1108 velec = _mm_and_ps(velec,cutoff_mask);
1109 velec = _mm_andnot_ps(dummy_mask,velec);
1110 velecsum = _mm_add_ps(velecsum,velec);
1114 fscal = _mm_and_ps(fscal,cutoff_mask);
1116 fscal = _mm_andnot_ps(dummy_mask,fscal);
1118 /* Update vectorial force */
1119 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1120 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1121 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1123 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1124 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1125 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1129 /**************************
1130 * CALCULATE INTERACTIONS *
1131 **************************/
1133 if (gmx_mm_any_lt(rsq20,rcutoff2))
1136 r20 = _mm_mul_ps(rsq20,rinv20);
1137 r20 = _mm_andnot_ps(dummy_mask,r20);
1139 /* EWALD ELECTROSTATICS */
1141 /* Analytical PME correction */
1142 zeta2 = _mm_mul_ps(beta2,rsq20);
1143 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
1144 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1145 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1146 felec = _mm_mul_ps(qq20,felec);
1147 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1148 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv20,sh_ewald));
1149 velec = _mm_mul_ps(qq20,velec);
1151 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1153 /* Update potential sum for this i atom from the interaction with this j atom. */
1154 velec = _mm_and_ps(velec,cutoff_mask);
1155 velec = _mm_andnot_ps(dummy_mask,velec);
1156 velecsum = _mm_add_ps(velecsum,velec);
1160 fscal = _mm_and_ps(fscal,cutoff_mask);
1162 fscal = _mm_andnot_ps(dummy_mask,fscal);
1164 /* Update vectorial force */
1165 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1166 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1167 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1169 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1170 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1171 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1175 /**************************
1176 * CALCULATE INTERACTIONS *
1177 **************************/
1179 if (gmx_mm_any_lt(rsq21,rcutoff2))
1182 r21 = _mm_mul_ps(rsq21,rinv21);
1183 r21 = _mm_andnot_ps(dummy_mask,r21);
1185 /* EWALD ELECTROSTATICS */
1187 /* Analytical PME correction */
1188 zeta2 = _mm_mul_ps(beta2,rsq21);
1189 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1190 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1191 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1192 felec = _mm_mul_ps(qq21,felec);
1193 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1194 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv21,sh_ewald));
1195 velec = _mm_mul_ps(qq21,velec);
1197 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1199 /* Update potential sum for this i atom from the interaction with this j atom. */
1200 velec = _mm_and_ps(velec,cutoff_mask);
1201 velec = _mm_andnot_ps(dummy_mask,velec);
1202 velecsum = _mm_add_ps(velecsum,velec);
1206 fscal = _mm_and_ps(fscal,cutoff_mask);
1208 fscal = _mm_andnot_ps(dummy_mask,fscal);
1210 /* Update vectorial force */
1211 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1212 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1213 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1215 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1216 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1217 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1221 /**************************
1222 * CALCULATE INTERACTIONS *
1223 **************************/
1225 if (gmx_mm_any_lt(rsq22,rcutoff2))
1228 r22 = _mm_mul_ps(rsq22,rinv22);
1229 r22 = _mm_andnot_ps(dummy_mask,r22);
1231 /* EWALD ELECTROSTATICS */
1233 /* Analytical PME correction */
1234 zeta2 = _mm_mul_ps(beta2,rsq22);
1235 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1236 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1237 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1238 felec = _mm_mul_ps(qq22,felec);
1239 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1240 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv22,sh_ewald));
1241 velec = _mm_mul_ps(qq22,velec);
1243 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1245 /* Update potential sum for this i atom from the interaction with this j atom. */
1246 velec = _mm_and_ps(velec,cutoff_mask);
1247 velec = _mm_andnot_ps(dummy_mask,velec);
1248 velecsum = _mm_add_ps(velecsum,velec);
1252 fscal = _mm_and_ps(fscal,cutoff_mask);
1254 fscal = _mm_andnot_ps(dummy_mask,fscal);
1256 /* Update vectorial force */
1257 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1258 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1259 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1261 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1262 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1263 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1267 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1268 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1269 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1270 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1272 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1273 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1275 /* Inner loop uses 336 flops */
1278 /* End of innermost loop */
1280 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1281 f+i_coord_offset,fshift+i_shift_offset);
1284 /* Update potential energies */
1285 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1286 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1288 /* Increment number of inner iterations */
1289 inneriter += j_index_end - j_index_start;
1291 /* Outer loop uses 20 flops */
1294 /* Increment number of outer iterations */
1297 /* Update outer/inner flops */
1299 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*336);
1302 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_F_avx_128_fma_single
1303 * Electrostatics interaction: Ewald
1304 * VdW interaction: LJEwald
1305 * Geometry: Water3-Water3
1306 * Calculate force/pot: Force
1309 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3W3_F_avx_128_fma_single
1310 (t_nblist * gmx_restrict nlist,
1311 rvec * gmx_restrict xx,
1312 rvec * gmx_restrict ff,
1313 t_forcerec * gmx_restrict fr,
1314 t_mdatoms * gmx_restrict mdatoms,
1315 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1316 t_nrnb * gmx_restrict nrnb)
1318 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1319 * just 0 for non-waters.
1320 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1321 * jnr indices corresponding to data put in the four positions in the SIMD register.
1323 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1324 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1325 int jnrA,jnrB,jnrC,jnrD;
1326 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1327 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1328 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1329 real rcutoff_scalar;
1330 real *shiftvec,*fshift,*x,*f;
1331 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1332 real scratch[4*DIM];
1333 __m128 fscal,rcutoff,rcutoff2,jidxall;
1335 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1337 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1339 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1340 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1341 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1342 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1343 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1344 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1345 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1346 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1347 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1348 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1349 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1350 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1351 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1352 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1353 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1354 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1355 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1358 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1361 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1362 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1373 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
1374 __m128 one_half = _mm_set1_ps(0.5);
1375 __m128 minus_one = _mm_set1_ps(-1.0);
1377 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1378 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1380 __m128 dummy_mask,cutoff_mask;
1381 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1382 __m128 one = _mm_set1_ps(1.0);
1383 __m128 two = _mm_set1_ps(2.0);
1389 jindex = nlist->jindex;
1391 shiftidx = nlist->shift;
1393 shiftvec = fr->shift_vec[0];
1394 fshift = fr->fshift[0];
1395 facel = _mm_set1_ps(fr->epsfac);
1396 charge = mdatoms->chargeA;
1397 nvdwtype = fr->ntype;
1398 vdwparam = fr->nbfp;
1399 vdwtype = mdatoms->typeA;
1400 vdwgridparam = fr->ljpme_c6grid;
1401 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
1402 ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
1403 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
1405 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1406 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
1407 beta2 = _mm_mul_ps(beta,beta);
1408 beta3 = _mm_mul_ps(beta,beta2);
1409 ewtab = fr->ic->tabq_coul_F;
1410 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1411 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1413 /* Setup water-specific parameters */
1414 inr = nlist->iinr[0];
1415 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1416 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1417 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1418 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1420 jq0 = _mm_set1_ps(charge[inr+0]);
1421 jq1 = _mm_set1_ps(charge[inr+1]);
1422 jq2 = _mm_set1_ps(charge[inr+2]);
1423 vdwjidx0A = 2*vdwtype[inr+0];
1424 qq00 = _mm_mul_ps(iq0,jq0);
1425 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1426 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1427 c6grid_00 = _mm_set1_ps(vdwgridparam[vdwioffset0+vdwjidx0A]);
1428 qq01 = _mm_mul_ps(iq0,jq1);
1429 qq02 = _mm_mul_ps(iq0,jq2);
1430 qq10 = _mm_mul_ps(iq1,jq0);
1431 qq11 = _mm_mul_ps(iq1,jq1);
1432 qq12 = _mm_mul_ps(iq1,jq2);
1433 qq20 = _mm_mul_ps(iq2,jq0);
1434 qq21 = _mm_mul_ps(iq2,jq1);
1435 qq22 = _mm_mul_ps(iq2,jq2);
1437 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1438 rcutoff_scalar = fr->rcoulomb;
1439 rcutoff = _mm_set1_ps(rcutoff_scalar);
1440 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1442 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
1443 rvdw = _mm_set1_ps(fr->rvdw);
1445 /* Avoid stupid compiler warnings */
1446 jnrA = jnrB = jnrC = jnrD = 0;
1447 j_coord_offsetA = 0;
1448 j_coord_offsetB = 0;
1449 j_coord_offsetC = 0;
1450 j_coord_offsetD = 0;
1455 for(iidx=0;iidx<4*DIM;iidx++)
1457 scratch[iidx] = 0.0;
1460 /* Start outer loop over neighborlists */
1461 for(iidx=0; iidx<nri; iidx++)
1463 /* Load shift vector for this list */
1464 i_shift_offset = DIM*shiftidx[iidx];
1466 /* Load limits for loop over neighbors */
1467 j_index_start = jindex[iidx];
1468 j_index_end = jindex[iidx+1];
1470 /* Get outer coordinate index */
1472 i_coord_offset = DIM*inr;
1474 /* Load i particle coords and add shift vector */
1475 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1476 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1478 fix0 = _mm_setzero_ps();
1479 fiy0 = _mm_setzero_ps();
1480 fiz0 = _mm_setzero_ps();
1481 fix1 = _mm_setzero_ps();
1482 fiy1 = _mm_setzero_ps();
1483 fiz1 = _mm_setzero_ps();
1484 fix2 = _mm_setzero_ps();
1485 fiy2 = _mm_setzero_ps();
1486 fiz2 = _mm_setzero_ps();
1488 /* Start inner kernel loop */
1489 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1492 /* Get j neighbor index, and coordinate index */
1494 jnrB = jjnr[jidx+1];
1495 jnrC = jjnr[jidx+2];
1496 jnrD = jjnr[jidx+3];
1497 j_coord_offsetA = DIM*jnrA;
1498 j_coord_offsetB = DIM*jnrB;
1499 j_coord_offsetC = DIM*jnrC;
1500 j_coord_offsetD = DIM*jnrD;
1502 /* load j atom coordinates */
1503 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1504 x+j_coord_offsetC,x+j_coord_offsetD,
1505 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1507 /* Calculate displacement vector */
1508 dx00 = _mm_sub_ps(ix0,jx0);
1509 dy00 = _mm_sub_ps(iy0,jy0);
1510 dz00 = _mm_sub_ps(iz0,jz0);
1511 dx01 = _mm_sub_ps(ix0,jx1);
1512 dy01 = _mm_sub_ps(iy0,jy1);
1513 dz01 = _mm_sub_ps(iz0,jz1);
1514 dx02 = _mm_sub_ps(ix0,jx2);
1515 dy02 = _mm_sub_ps(iy0,jy2);
1516 dz02 = _mm_sub_ps(iz0,jz2);
1517 dx10 = _mm_sub_ps(ix1,jx0);
1518 dy10 = _mm_sub_ps(iy1,jy0);
1519 dz10 = _mm_sub_ps(iz1,jz0);
1520 dx11 = _mm_sub_ps(ix1,jx1);
1521 dy11 = _mm_sub_ps(iy1,jy1);
1522 dz11 = _mm_sub_ps(iz1,jz1);
1523 dx12 = _mm_sub_ps(ix1,jx2);
1524 dy12 = _mm_sub_ps(iy1,jy2);
1525 dz12 = _mm_sub_ps(iz1,jz2);
1526 dx20 = _mm_sub_ps(ix2,jx0);
1527 dy20 = _mm_sub_ps(iy2,jy0);
1528 dz20 = _mm_sub_ps(iz2,jz0);
1529 dx21 = _mm_sub_ps(ix2,jx1);
1530 dy21 = _mm_sub_ps(iy2,jy1);
1531 dz21 = _mm_sub_ps(iz2,jz1);
1532 dx22 = _mm_sub_ps(ix2,jx2);
1533 dy22 = _mm_sub_ps(iy2,jy2);
1534 dz22 = _mm_sub_ps(iz2,jz2);
1536 /* Calculate squared distance and things based on it */
1537 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1538 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1539 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1540 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1541 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1542 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1543 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1544 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1545 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1547 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1548 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1549 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1550 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1551 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1552 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1553 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1554 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1555 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1557 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1558 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1559 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1560 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1561 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1562 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1563 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1564 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1565 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1567 fjx0 = _mm_setzero_ps();
1568 fjy0 = _mm_setzero_ps();
1569 fjz0 = _mm_setzero_ps();
1570 fjx1 = _mm_setzero_ps();
1571 fjy1 = _mm_setzero_ps();
1572 fjz1 = _mm_setzero_ps();
1573 fjx2 = _mm_setzero_ps();
1574 fjy2 = _mm_setzero_ps();
1575 fjz2 = _mm_setzero_ps();
1577 /**************************
1578 * CALCULATE INTERACTIONS *
1579 **************************/
1581 if (gmx_mm_any_lt(rsq00,rcutoff2))
1584 r00 = _mm_mul_ps(rsq00,rinv00);
1586 /* EWALD ELECTROSTATICS */
1588 /* Analytical PME correction */
1589 zeta2 = _mm_mul_ps(beta2,rsq00);
1590 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
1591 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1592 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1593 felec = _mm_mul_ps(qq00,felec);
1595 /* Analytical LJ-PME */
1596 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1597 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
1598 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
1599 exponent = gmx_simd_exp_r(ewcljrsq);
1600 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1601 poly = _mm_mul_ps(exponent,_mm_macc_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half,_mm_sub_ps(one,ewcljrsq)));
1602 /* f6A = 6 * C6grid * (1 - poly) */
1603 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
1604 /* f6B = C6grid * exponent * beta^6 */
1605 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
1606 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1607 fvdw = _mm_mul_ps(_mm_macc_ps(_mm_msub_ps(c12_00,rinvsix,_mm_sub_ps(c6_00,f6A)),rinvsix,f6B),rinvsq00);
1609 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1611 fscal = _mm_add_ps(felec,fvdw);
1613 fscal = _mm_and_ps(fscal,cutoff_mask);
1615 /* Update vectorial force */
1616 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1617 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1618 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1620 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1621 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1622 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1626 /**************************
1627 * CALCULATE INTERACTIONS *
1628 **************************/
1630 if (gmx_mm_any_lt(rsq01,rcutoff2))
1633 r01 = _mm_mul_ps(rsq01,rinv01);
1635 /* EWALD ELECTROSTATICS */
1637 /* Analytical PME correction */
1638 zeta2 = _mm_mul_ps(beta2,rsq01);
1639 rinv3 = _mm_mul_ps(rinvsq01,rinv01);
1640 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1641 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1642 felec = _mm_mul_ps(qq01,felec);
1644 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
1648 fscal = _mm_and_ps(fscal,cutoff_mask);
1650 /* Update vectorial force */
1651 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1652 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1653 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1655 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1656 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1657 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1661 /**************************
1662 * CALCULATE INTERACTIONS *
1663 **************************/
1665 if (gmx_mm_any_lt(rsq02,rcutoff2))
1668 r02 = _mm_mul_ps(rsq02,rinv02);
1670 /* EWALD ELECTROSTATICS */
1672 /* Analytical PME correction */
1673 zeta2 = _mm_mul_ps(beta2,rsq02);
1674 rinv3 = _mm_mul_ps(rinvsq02,rinv02);
1675 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1676 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1677 felec = _mm_mul_ps(qq02,felec);
1679 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
1683 fscal = _mm_and_ps(fscal,cutoff_mask);
1685 /* Update vectorial force */
1686 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1687 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1688 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1690 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1691 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1692 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1696 /**************************
1697 * CALCULATE INTERACTIONS *
1698 **************************/
1700 if (gmx_mm_any_lt(rsq10,rcutoff2))
1703 r10 = _mm_mul_ps(rsq10,rinv10);
1705 /* EWALD ELECTROSTATICS */
1707 /* Analytical PME correction */
1708 zeta2 = _mm_mul_ps(beta2,rsq10);
1709 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
1710 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1711 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1712 felec = _mm_mul_ps(qq10,felec);
1714 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1718 fscal = _mm_and_ps(fscal,cutoff_mask);
1720 /* Update vectorial force */
1721 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1722 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1723 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1725 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1726 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1727 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1731 /**************************
1732 * CALCULATE INTERACTIONS *
1733 **************************/
1735 if (gmx_mm_any_lt(rsq11,rcutoff2))
1738 r11 = _mm_mul_ps(rsq11,rinv11);
1740 /* EWALD ELECTROSTATICS */
1742 /* Analytical PME correction */
1743 zeta2 = _mm_mul_ps(beta2,rsq11);
1744 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1745 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1746 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1747 felec = _mm_mul_ps(qq11,felec);
1749 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1753 fscal = _mm_and_ps(fscal,cutoff_mask);
1755 /* Update vectorial force */
1756 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1757 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1758 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1760 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1761 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1762 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1766 /**************************
1767 * CALCULATE INTERACTIONS *
1768 **************************/
1770 if (gmx_mm_any_lt(rsq12,rcutoff2))
1773 r12 = _mm_mul_ps(rsq12,rinv12);
1775 /* EWALD ELECTROSTATICS */
1777 /* Analytical PME correction */
1778 zeta2 = _mm_mul_ps(beta2,rsq12);
1779 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1780 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1781 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1782 felec = _mm_mul_ps(qq12,felec);
1784 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1788 fscal = _mm_and_ps(fscal,cutoff_mask);
1790 /* Update vectorial force */
1791 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1792 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1793 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1795 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1796 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1797 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1801 /**************************
1802 * CALCULATE INTERACTIONS *
1803 **************************/
1805 if (gmx_mm_any_lt(rsq20,rcutoff2))
1808 r20 = _mm_mul_ps(rsq20,rinv20);
1810 /* EWALD ELECTROSTATICS */
1812 /* Analytical PME correction */
1813 zeta2 = _mm_mul_ps(beta2,rsq20);
1814 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
1815 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1816 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1817 felec = _mm_mul_ps(qq20,felec);
1819 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1823 fscal = _mm_and_ps(fscal,cutoff_mask);
1825 /* Update vectorial force */
1826 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1827 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1828 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1830 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1831 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1832 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1836 /**************************
1837 * CALCULATE INTERACTIONS *
1838 **************************/
1840 if (gmx_mm_any_lt(rsq21,rcutoff2))
1843 r21 = _mm_mul_ps(rsq21,rinv21);
1845 /* EWALD ELECTROSTATICS */
1847 /* Analytical PME correction */
1848 zeta2 = _mm_mul_ps(beta2,rsq21);
1849 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1850 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1851 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1852 felec = _mm_mul_ps(qq21,felec);
1854 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1858 fscal = _mm_and_ps(fscal,cutoff_mask);
1860 /* Update vectorial force */
1861 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1862 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1863 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1865 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1866 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1867 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1871 /**************************
1872 * CALCULATE INTERACTIONS *
1873 **************************/
1875 if (gmx_mm_any_lt(rsq22,rcutoff2))
1878 r22 = _mm_mul_ps(rsq22,rinv22);
1880 /* EWALD ELECTROSTATICS */
1882 /* Analytical PME correction */
1883 zeta2 = _mm_mul_ps(beta2,rsq22);
1884 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1885 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1886 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1887 felec = _mm_mul_ps(qq22,felec);
1889 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1893 fscal = _mm_and_ps(fscal,cutoff_mask);
1895 /* Update vectorial force */
1896 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1897 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1898 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1900 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1901 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1902 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1906 fjptrA = f+j_coord_offsetA;
1907 fjptrB = f+j_coord_offsetB;
1908 fjptrC = f+j_coord_offsetC;
1909 fjptrD = f+j_coord_offsetD;
1911 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1912 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1914 /* Inner loop uses 300 flops */
1917 if(jidx<j_index_end)
1920 /* Get j neighbor index, and coordinate index */
1921 jnrlistA = jjnr[jidx];
1922 jnrlistB = jjnr[jidx+1];
1923 jnrlistC = jjnr[jidx+2];
1924 jnrlistD = jjnr[jidx+3];
1925 /* Sign of each element will be negative for non-real atoms.
1926 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1927 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1929 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1930 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1931 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1932 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1933 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1934 j_coord_offsetA = DIM*jnrA;
1935 j_coord_offsetB = DIM*jnrB;
1936 j_coord_offsetC = DIM*jnrC;
1937 j_coord_offsetD = DIM*jnrD;
1939 /* load j atom coordinates */
1940 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1941 x+j_coord_offsetC,x+j_coord_offsetD,
1942 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1944 /* Calculate displacement vector */
1945 dx00 = _mm_sub_ps(ix0,jx0);
1946 dy00 = _mm_sub_ps(iy0,jy0);
1947 dz00 = _mm_sub_ps(iz0,jz0);
1948 dx01 = _mm_sub_ps(ix0,jx1);
1949 dy01 = _mm_sub_ps(iy0,jy1);
1950 dz01 = _mm_sub_ps(iz0,jz1);
1951 dx02 = _mm_sub_ps(ix0,jx2);
1952 dy02 = _mm_sub_ps(iy0,jy2);
1953 dz02 = _mm_sub_ps(iz0,jz2);
1954 dx10 = _mm_sub_ps(ix1,jx0);
1955 dy10 = _mm_sub_ps(iy1,jy0);
1956 dz10 = _mm_sub_ps(iz1,jz0);
1957 dx11 = _mm_sub_ps(ix1,jx1);
1958 dy11 = _mm_sub_ps(iy1,jy1);
1959 dz11 = _mm_sub_ps(iz1,jz1);
1960 dx12 = _mm_sub_ps(ix1,jx2);
1961 dy12 = _mm_sub_ps(iy1,jy2);
1962 dz12 = _mm_sub_ps(iz1,jz2);
1963 dx20 = _mm_sub_ps(ix2,jx0);
1964 dy20 = _mm_sub_ps(iy2,jy0);
1965 dz20 = _mm_sub_ps(iz2,jz0);
1966 dx21 = _mm_sub_ps(ix2,jx1);
1967 dy21 = _mm_sub_ps(iy2,jy1);
1968 dz21 = _mm_sub_ps(iz2,jz1);
1969 dx22 = _mm_sub_ps(ix2,jx2);
1970 dy22 = _mm_sub_ps(iy2,jy2);
1971 dz22 = _mm_sub_ps(iz2,jz2);
1973 /* Calculate squared distance and things based on it */
1974 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1975 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1976 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1977 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1978 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1979 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1980 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1981 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1982 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1984 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1985 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1986 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1987 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1988 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1989 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1990 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1991 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1992 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1994 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1995 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1996 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1997 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1998 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1999 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
2000 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
2001 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
2002 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
2004 fjx0 = _mm_setzero_ps();
2005 fjy0 = _mm_setzero_ps();
2006 fjz0 = _mm_setzero_ps();
2007 fjx1 = _mm_setzero_ps();
2008 fjy1 = _mm_setzero_ps();
2009 fjz1 = _mm_setzero_ps();
2010 fjx2 = _mm_setzero_ps();
2011 fjy2 = _mm_setzero_ps();
2012 fjz2 = _mm_setzero_ps();
2014 /**************************
2015 * CALCULATE INTERACTIONS *
2016 **************************/
2018 if (gmx_mm_any_lt(rsq00,rcutoff2))
2021 r00 = _mm_mul_ps(rsq00,rinv00);
2022 r00 = _mm_andnot_ps(dummy_mask,r00);
2024 /* EWALD ELECTROSTATICS */
2026 /* Analytical PME correction */
2027 zeta2 = _mm_mul_ps(beta2,rsq00);
2028 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
2029 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2030 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2031 felec = _mm_mul_ps(qq00,felec);
2033 /* Analytical LJ-PME */
2034 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
2035 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
2036 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
2037 exponent = gmx_simd_exp_r(ewcljrsq);
2038 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
2039 poly = _mm_mul_ps(exponent,_mm_macc_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half,_mm_sub_ps(one,ewcljrsq)));
2040 /* f6A = 6 * C6grid * (1 - poly) */
2041 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
2042 /* f6B = C6grid * exponent * beta^6 */
2043 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
2044 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
2045 fvdw = _mm_mul_ps(_mm_macc_ps(_mm_msub_ps(c12_00,rinvsix,_mm_sub_ps(c6_00,f6A)),rinvsix,f6B),rinvsq00);
2047 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
2049 fscal = _mm_add_ps(felec,fvdw);
2051 fscal = _mm_and_ps(fscal,cutoff_mask);
2053 fscal = _mm_andnot_ps(dummy_mask,fscal);
2055 /* Update vectorial force */
2056 fix0 = _mm_macc_ps(dx00,fscal,fix0);
2057 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
2058 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
2060 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
2061 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
2062 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
2066 /**************************
2067 * CALCULATE INTERACTIONS *
2068 **************************/
2070 if (gmx_mm_any_lt(rsq01,rcutoff2))
2073 r01 = _mm_mul_ps(rsq01,rinv01);
2074 r01 = _mm_andnot_ps(dummy_mask,r01);
2076 /* EWALD ELECTROSTATICS */
2078 /* Analytical PME correction */
2079 zeta2 = _mm_mul_ps(beta2,rsq01);
2080 rinv3 = _mm_mul_ps(rinvsq01,rinv01);
2081 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2082 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2083 felec = _mm_mul_ps(qq01,felec);
2085 cutoff_mask = _mm_cmplt_ps(rsq01,rcutoff2);
2089 fscal = _mm_and_ps(fscal,cutoff_mask);
2091 fscal = _mm_andnot_ps(dummy_mask,fscal);
2093 /* Update vectorial force */
2094 fix0 = _mm_macc_ps(dx01,fscal,fix0);
2095 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
2096 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
2098 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
2099 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
2100 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
2104 /**************************
2105 * CALCULATE INTERACTIONS *
2106 **************************/
2108 if (gmx_mm_any_lt(rsq02,rcutoff2))
2111 r02 = _mm_mul_ps(rsq02,rinv02);
2112 r02 = _mm_andnot_ps(dummy_mask,r02);
2114 /* EWALD ELECTROSTATICS */
2116 /* Analytical PME correction */
2117 zeta2 = _mm_mul_ps(beta2,rsq02);
2118 rinv3 = _mm_mul_ps(rinvsq02,rinv02);
2119 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2120 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2121 felec = _mm_mul_ps(qq02,felec);
2123 cutoff_mask = _mm_cmplt_ps(rsq02,rcutoff2);
2127 fscal = _mm_and_ps(fscal,cutoff_mask);
2129 fscal = _mm_andnot_ps(dummy_mask,fscal);
2131 /* Update vectorial force */
2132 fix0 = _mm_macc_ps(dx02,fscal,fix0);
2133 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
2134 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
2136 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
2137 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
2138 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
2142 /**************************
2143 * CALCULATE INTERACTIONS *
2144 **************************/
2146 if (gmx_mm_any_lt(rsq10,rcutoff2))
2149 r10 = _mm_mul_ps(rsq10,rinv10);
2150 r10 = _mm_andnot_ps(dummy_mask,r10);
2152 /* EWALD ELECTROSTATICS */
2154 /* Analytical PME correction */
2155 zeta2 = _mm_mul_ps(beta2,rsq10);
2156 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
2157 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2158 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2159 felec = _mm_mul_ps(qq10,felec);
2161 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
2165 fscal = _mm_and_ps(fscal,cutoff_mask);
2167 fscal = _mm_andnot_ps(dummy_mask,fscal);
2169 /* Update vectorial force */
2170 fix1 = _mm_macc_ps(dx10,fscal,fix1);
2171 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
2172 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
2174 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
2175 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
2176 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
2180 /**************************
2181 * CALCULATE INTERACTIONS *
2182 **************************/
2184 if (gmx_mm_any_lt(rsq11,rcutoff2))
2187 r11 = _mm_mul_ps(rsq11,rinv11);
2188 r11 = _mm_andnot_ps(dummy_mask,r11);
2190 /* EWALD ELECTROSTATICS */
2192 /* Analytical PME correction */
2193 zeta2 = _mm_mul_ps(beta2,rsq11);
2194 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
2195 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2196 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2197 felec = _mm_mul_ps(qq11,felec);
2199 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
2203 fscal = _mm_and_ps(fscal,cutoff_mask);
2205 fscal = _mm_andnot_ps(dummy_mask,fscal);
2207 /* Update vectorial force */
2208 fix1 = _mm_macc_ps(dx11,fscal,fix1);
2209 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
2210 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
2212 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
2213 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
2214 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
2218 /**************************
2219 * CALCULATE INTERACTIONS *
2220 **************************/
2222 if (gmx_mm_any_lt(rsq12,rcutoff2))
2225 r12 = _mm_mul_ps(rsq12,rinv12);
2226 r12 = _mm_andnot_ps(dummy_mask,r12);
2228 /* EWALD ELECTROSTATICS */
2230 /* Analytical PME correction */
2231 zeta2 = _mm_mul_ps(beta2,rsq12);
2232 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
2233 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2234 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2235 felec = _mm_mul_ps(qq12,felec);
2237 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
2241 fscal = _mm_and_ps(fscal,cutoff_mask);
2243 fscal = _mm_andnot_ps(dummy_mask,fscal);
2245 /* Update vectorial force */
2246 fix1 = _mm_macc_ps(dx12,fscal,fix1);
2247 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
2248 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
2250 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
2251 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
2252 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
2256 /**************************
2257 * CALCULATE INTERACTIONS *
2258 **************************/
2260 if (gmx_mm_any_lt(rsq20,rcutoff2))
2263 r20 = _mm_mul_ps(rsq20,rinv20);
2264 r20 = _mm_andnot_ps(dummy_mask,r20);
2266 /* EWALD ELECTROSTATICS */
2268 /* Analytical PME correction */
2269 zeta2 = _mm_mul_ps(beta2,rsq20);
2270 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
2271 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2272 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2273 felec = _mm_mul_ps(qq20,felec);
2275 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
2279 fscal = _mm_and_ps(fscal,cutoff_mask);
2281 fscal = _mm_andnot_ps(dummy_mask,fscal);
2283 /* Update vectorial force */
2284 fix2 = _mm_macc_ps(dx20,fscal,fix2);
2285 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
2286 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
2288 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
2289 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
2290 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
2294 /**************************
2295 * CALCULATE INTERACTIONS *
2296 **************************/
2298 if (gmx_mm_any_lt(rsq21,rcutoff2))
2301 r21 = _mm_mul_ps(rsq21,rinv21);
2302 r21 = _mm_andnot_ps(dummy_mask,r21);
2304 /* EWALD ELECTROSTATICS */
2306 /* Analytical PME correction */
2307 zeta2 = _mm_mul_ps(beta2,rsq21);
2308 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
2309 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2310 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2311 felec = _mm_mul_ps(qq21,felec);
2313 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2317 fscal = _mm_and_ps(fscal,cutoff_mask);
2319 fscal = _mm_andnot_ps(dummy_mask,fscal);
2321 /* Update vectorial force */
2322 fix2 = _mm_macc_ps(dx21,fscal,fix2);
2323 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
2324 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
2326 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
2327 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
2328 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
2332 /**************************
2333 * CALCULATE INTERACTIONS *
2334 **************************/
2336 if (gmx_mm_any_lt(rsq22,rcutoff2))
2339 r22 = _mm_mul_ps(rsq22,rinv22);
2340 r22 = _mm_andnot_ps(dummy_mask,r22);
2342 /* EWALD ELECTROSTATICS */
2344 /* Analytical PME correction */
2345 zeta2 = _mm_mul_ps(beta2,rsq22);
2346 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
2347 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2348 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2349 felec = _mm_mul_ps(qq22,felec);
2351 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2355 fscal = _mm_and_ps(fscal,cutoff_mask);
2357 fscal = _mm_andnot_ps(dummy_mask,fscal);
2359 /* Update vectorial force */
2360 fix2 = _mm_macc_ps(dx22,fscal,fix2);
2361 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
2362 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
2364 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
2365 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
2366 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
2370 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2371 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2372 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2373 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2375 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2376 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2378 /* Inner loop uses 309 flops */
2381 /* End of innermost loop */
2383 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2384 f+i_coord_offset,fshift+i_shift_offset);
2386 /* Increment number of inner iterations */
2387 inneriter += j_index_end - j_index_start;
2389 /* Outer loop uses 18 flops */
2392 /* Increment number of outer iterations */
2395 /* Update outer/inner flops */
2397 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*309);