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36 * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
46 #include "gromacs/math/vec.h"
49 #include "gromacs/simd/math_x86_sse4_1_single.h"
50 #include "kernelutil_x86_sse4_1_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4P1_VF_sse4_1_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LJEwald
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4P1_VF_sse4_1_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 SSE, 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 tx,ty,tz,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;
92 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
93 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
94 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
95 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
96 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
97 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
98 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
99 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
102 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
105 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
106 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
111 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
113 __m128 one_half = _mm_set1_ps(0.5);
114 __m128 minus_one = _mm_set1_ps(-1.0);
116 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
118 __m128 dummy_mask,cutoff_mask;
119 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
120 __m128 one = _mm_set1_ps(1.0);
121 __m128 two = _mm_set1_ps(2.0);
127 jindex = nlist->jindex;
129 shiftidx = nlist->shift;
131 shiftvec = fr->shift_vec[0];
132 fshift = fr->fshift[0];
133 facel = _mm_set1_ps(fr->epsfac);
134 charge = mdatoms->chargeA;
135 nvdwtype = fr->ntype;
137 vdwtype = mdatoms->typeA;
138 vdwgridparam = fr->ljpme_c6grid;
139 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
140 ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
141 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
143 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
144 ewtab = fr->ic->tabq_coul_FDV0;
145 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
146 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
148 /* Setup water-specific parameters */
149 inr = nlist->iinr[0];
150 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
151 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
152 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
153 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
155 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
156 rcutoff_scalar = fr->rcoulomb;
157 rcutoff = _mm_set1_ps(rcutoff_scalar);
158 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
160 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
161 rvdw = _mm_set1_ps(fr->rvdw);
163 /* Avoid stupid compiler warnings */
164 jnrA = jnrB = jnrC = jnrD = 0;
173 for(iidx=0;iidx<4*DIM;iidx++)
178 /* Start outer loop over neighborlists */
179 for(iidx=0; iidx<nri; iidx++)
181 /* Load shift vector for this list */
182 i_shift_offset = DIM*shiftidx[iidx];
184 /* Load limits for loop over neighbors */
185 j_index_start = jindex[iidx];
186 j_index_end = jindex[iidx+1];
188 /* Get outer coordinate index */
190 i_coord_offset = DIM*inr;
192 /* Load i particle coords and add shift vector */
193 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
194 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
196 fix0 = _mm_setzero_ps();
197 fiy0 = _mm_setzero_ps();
198 fiz0 = _mm_setzero_ps();
199 fix1 = _mm_setzero_ps();
200 fiy1 = _mm_setzero_ps();
201 fiz1 = _mm_setzero_ps();
202 fix2 = _mm_setzero_ps();
203 fiy2 = _mm_setzero_ps();
204 fiz2 = _mm_setzero_ps();
205 fix3 = _mm_setzero_ps();
206 fiy3 = _mm_setzero_ps();
207 fiz3 = _mm_setzero_ps();
209 /* Reset potential sums */
210 velecsum = _mm_setzero_ps();
211 vvdwsum = _mm_setzero_ps();
213 /* Start inner kernel loop */
214 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
217 /* Get j neighbor index, and coordinate index */
222 j_coord_offsetA = DIM*jnrA;
223 j_coord_offsetB = DIM*jnrB;
224 j_coord_offsetC = DIM*jnrC;
225 j_coord_offsetD = DIM*jnrD;
227 /* load j atom coordinates */
228 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
229 x+j_coord_offsetC,x+j_coord_offsetD,
232 /* Calculate displacement vector */
233 dx00 = _mm_sub_ps(ix0,jx0);
234 dy00 = _mm_sub_ps(iy0,jy0);
235 dz00 = _mm_sub_ps(iz0,jz0);
236 dx10 = _mm_sub_ps(ix1,jx0);
237 dy10 = _mm_sub_ps(iy1,jy0);
238 dz10 = _mm_sub_ps(iz1,jz0);
239 dx20 = _mm_sub_ps(ix2,jx0);
240 dy20 = _mm_sub_ps(iy2,jy0);
241 dz20 = _mm_sub_ps(iz2,jz0);
242 dx30 = _mm_sub_ps(ix3,jx0);
243 dy30 = _mm_sub_ps(iy3,jy0);
244 dz30 = _mm_sub_ps(iz3,jz0);
246 /* Calculate squared distance and things based on it */
247 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
248 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
249 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
250 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
252 rinv00 = gmx_mm_invsqrt_ps(rsq00);
253 rinv10 = gmx_mm_invsqrt_ps(rsq10);
254 rinv20 = gmx_mm_invsqrt_ps(rsq20);
255 rinv30 = gmx_mm_invsqrt_ps(rsq30);
257 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
258 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
259 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
260 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
262 /* Load parameters for j particles */
263 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
264 charge+jnrC+0,charge+jnrD+0);
265 vdwjidx0A = 2*vdwtype[jnrA+0];
266 vdwjidx0B = 2*vdwtype[jnrB+0];
267 vdwjidx0C = 2*vdwtype[jnrC+0];
268 vdwjidx0D = 2*vdwtype[jnrD+0];
270 fjx0 = _mm_setzero_ps();
271 fjy0 = _mm_setzero_ps();
272 fjz0 = _mm_setzero_ps();
274 /**************************
275 * CALCULATE INTERACTIONS *
276 **************************/
278 if (gmx_mm_any_lt(rsq00,rcutoff2))
281 r00 = _mm_mul_ps(rsq00,rinv00);
283 /* Compute parameters for interactions between i and j atoms */
284 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
285 vdwparam+vdwioffset0+vdwjidx0B,
286 vdwparam+vdwioffset0+vdwjidx0C,
287 vdwparam+vdwioffset0+vdwjidx0D,
290 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
291 vdwgridparam+vdwioffset0+vdwjidx0B,
292 vdwgridparam+vdwioffset0+vdwjidx0C,
293 vdwgridparam+vdwioffset0+vdwjidx0D);
295 /* Analytical LJ-PME */
296 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
297 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
298 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
299 exponent = gmx_simd_exp_r(ewcljrsq);
300 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
301 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
302 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
303 vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix);
304 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
305 vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))),one_twelfth),
306 _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_add_ps(_mm_mul_ps(c6_00,sh_vdw_invrcut6),_mm_mul_ps(c6grid_00,sh_lj_ewald))),one_sixth));
307 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
308 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,_mm_sub_ps(vvdw6,_mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)))),rinvsq00);
310 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
312 /* Update potential sum for this i atom from the interaction with this j atom. */
313 vvdw = _mm_and_ps(vvdw,cutoff_mask);
314 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
318 fscal = _mm_and_ps(fscal,cutoff_mask);
320 /* Calculate temporary vectorial force */
321 tx = _mm_mul_ps(fscal,dx00);
322 ty = _mm_mul_ps(fscal,dy00);
323 tz = _mm_mul_ps(fscal,dz00);
325 /* Update vectorial force */
326 fix0 = _mm_add_ps(fix0,tx);
327 fiy0 = _mm_add_ps(fiy0,ty);
328 fiz0 = _mm_add_ps(fiz0,tz);
330 fjx0 = _mm_add_ps(fjx0,tx);
331 fjy0 = _mm_add_ps(fjy0,ty);
332 fjz0 = _mm_add_ps(fjz0,tz);
336 /**************************
337 * CALCULATE INTERACTIONS *
338 **************************/
340 if (gmx_mm_any_lt(rsq10,rcutoff2))
343 r10 = _mm_mul_ps(rsq10,rinv10);
345 /* Compute parameters for interactions between i and j atoms */
346 qq10 = _mm_mul_ps(iq1,jq0);
348 /* EWALD ELECTROSTATICS */
350 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
351 ewrt = _mm_mul_ps(r10,ewtabscale);
352 ewitab = _mm_cvttps_epi32(ewrt);
353 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
354 ewitab = _mm_slli_epi32(ewitab,2);
355 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
356 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
357 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
358 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
359 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
360 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
361 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
362 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec));
363 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
365 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
367 /* Update potential sum for this i atom from the interaction with this j atom. */
368 velec = _mm_and_ps(velec,cutoff_mask);
369 velecsum = _mm_add_ps(velecsum,velec);
373 fscal = _mm_and_ps(fscal,cutoff_mask);
375 /* Calculate temporary vectorial force */
376 tx = _mm_mul_ps(fscal,dx10);
377 ty = _mm_mul_ps(fscal,dy10);
378 tz = _mm_mul_ps(fscal,dz10);
380 /* Update vectorial force */
381 fix1 = _mm_add_ps(fix1,tx);
382 fiy1 = _mm_add_ps(fiy1,ty);
383 fiz1 = _mm_add_ps(fiz1,tz);
385 fjx0 = _mm_add_ps(fjx0,tx);
386 fjy0 = _mm_add_ps(fjy0,ty);
387 fjz0 = _mm_add_ps(fjz0,tz);
391 /**************************
392 * CALCULATE INTERACTIONS *
393 **************************/
395 if (gmx_mm_any_lt(rsq20,rcutoff2))
398 r20 = _mm_mul_ps(rsq20,rinv20);
400 /* Compute parameters for interactions between i and j atoms */
401 qq20 = _mm_mul_ps(iq2,jq0);
403 /* EWALD ELECTROSTATICS */
405 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
406 ewrt = _mm_mul_ps(r20,ewtabscale);
407 ewitab = _mm_cvttps_epi32(ewrt);
408 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
409 ewitab = _mm_slli_epi32(ewitab,2);
410 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
411 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
412 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
413 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
414 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
415 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
416 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
417 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec));
418 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
420 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
422 /* Update potential sum for this i atom from the interaction with this j atom. */
423 velec = _mm_and_ps(velec,cutoff_mask);
424 velecsum = _mm_add_ps(velecsum,velec);
428 fscal = _mm_and_ps(fscal,cutoff_mask);
430 /* Calculate temporary vectorial force */
431 tx = _mm_mul_ps(fscal,dx20);
432 ty = _mm_mul_ps(fscal,dy20);
433 tz = _mm_mul_ps(fscal,dz20);
435 /* Update vectorial force */
436 fix2 = _mm_add_ps(fix2,tx);
437 fiy2 = _mm_add_ps(fiy2,ty);
438 fiz2 = _mm_add_ps(fiz2,tz);
440 fjx0 = _mm_add_ps(fjx0,tx);
441 fjy0 = _mm_add_ps(fjy0,ty);
442 fjz0 = _mm_add_ps(fjz0,tz);
446 /**************************
447 * CALCULATE INTERACTIONS *
448 **************************/
450 if (gmx_mm_any_lt(rsq30,rcutoff2))
453 r30 = _mm_mul_ps(rsq30,rinv30);
455 /* Compute parameters for interactions between i and j atoms */
456 qq30 = _mm_mul_ps(iq3,jq0);
458 /* EWALD ELECTROSTATICS */
460 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
461 ewrt = _mm_mul_ps(r30,ewtabscale);
462 ewitab = _mm_cvttps_epi32(ewrt);
463 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
464 ewitab = _mm_slli_epi32(ewitab,2);
465 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
466 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
467 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
468 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
469 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
470 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
471 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
472 velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_sub_ps(rinv30,sh_ewald),velec));
473 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
475 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
477 /* Update potential sum for this i atom from the interaction with this j atom. */
478 velec = _mm_and_ps(velec,cutoff_mask);
479 velecsum = _mm_add_ps(velecsum,velec);
483 fscal = _mm_and_ps(fscal,cutoff_mask);
485 /* Calculate temporary vectorial force */
486 tx = _mm_mul_ps(fscal,dx30);
487 ty = _mm_mul_ps(fscal,dy30);
488 tz = _mm_mul_ps(fscal,dz30);
490 /* Update vectorial force */
491 fix3 = _mm_add_ps(fix3,tx);
492 fiy3 = _mm_add_ps(fiy3,ty);
493 fiz3 = _mm_add_ps(fiz3,tz);
495 fjx0 = _mm_add_ps(fjx0,tx);
496 fjy0 = _mm_add_ps(fjy0,ty);
497 fjz0 = _mm_add_ps(fjz0,tz);
501 fjptrA = f+j_coord_offsetA;
502 fjptrB = f+j_coord_offsetB;
503 fjptrC = f+j_coord_offsetC;
504 fjptrD = f+j_coord_offsetD;
506 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
508 /* Inner loop uses 200 flops */
514 /* Get j neighbor index, and coordinate index */
515 jnrlistA = jjnr[jidx];
516 jnrlistB = jjnr[jidx+1];
517 jnrlistC = jjnr[jidx+2];
518 jnrlistD = jjnr[jidx+3];
519 /* Sign of each element will be negative for non-real atoms.
520 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
521 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
523 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
524 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
525 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
526 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
527 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
528 j_coord_offsetA = DIM*jnrA;
529 j_coord_offsetB = DIM*jnrB;
530 j_coord_offsetC = DIM*jnrC;
531 j_coord_offsetD = DIM*jnrD;
533 /* load j atom coordinates */
534 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
535 x+j_coord_offsetC,x+j_coord_offsetD,
538 /* Calculate displacement vector */
539 dx00 = _mm_sub_ps(ix0,jx0);
540 dy00 = _mm_sub_ps(iy0,jy0);
541 dz00 = _mm_sub_ps(iz0,jz0);
542 dx10 = _mm_sub_ps(ix1,jx0);
543 dy10 = _mm_sub_ps(iy1,jy0);
544 dz10 = _mm_sub_ps(iz1,jz0);
545 dx20 = _mm_sub_ps(ix2,jx0);
546 dy20 = _mm_sub_ps(iy2,jy0);
547 dz20 = _mm_sub_ps(iz2,jz0);
548 dx30 = _mm_sub_ps(ix3,jx0);
549 dy30 = _mm_sub_ps(iy3,jy0);
550 dz30 = _mm_sub_ps(iz3,jz0);
552 /* Calculate squared distance and things based on it */
553 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
554 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
555 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
556 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
558 rinv00 = gmx_mm_invsqrt_ps(rsq00);
559 rinv10 = gmx_mm_invsqrt_ps(rsq10);
560 rinv20 = gmx_mm_invsqrt_ps(rsq20);
561 rinv30 = gmx_mm_invsqrt_ps(rsq30);
563 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
564 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
565 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
566 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
568 /* Load parameters for j particles */
569 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
570 charge+jnrC+0,charge+jnrD+0);
571 vdwjidx0A = 2*vdwtype[jnrA+0];
572 vdwjidx0B = 2*vdwtype[jnrB+0];
573 vdwjidx0C = 2*vdwtype[jnrC+0];
574 vdwjidx0D = 2*vdwtype[jnrD+0];
576 fjx0 = _mm_setzero_ps();
577 fjy0 = _mm_setzero_ps();
578 fjz0 = _mm_setzero_ps();
580 /**************************
581 * CALCULATE INTERACTIONS *
582 **************************/
584 if (gmx_mm_any_lt(rsq00,rcutoff2))
587 r00 = _mm_mul_ps(rsq00,rinv00);
588 r00 = _mm_andnot_ps(dummy_mask,r00);
590 /* Compute parameters for interactions between i and j atoms */
591 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
592 vdwparam+vdwioffset0+vdwjidx0B,
593 vdwparam+vdwioffset0+vdwjidx0C,
594 vdwparam+vdwioffset0+vdwjidx0D,
597 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
598 vdwgridparam+vdwioffset0+vdwjidx0B,
599 vdwgridparam+vdwioffset0+vdwjidx0C,
600 vdwgridparam+vdwioffset0+vdwjidx0D);
602 /* Analytical LJ-PME */
603 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
604 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
605 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
606 exponent = gmx_simd_exp_r(ewcljrsq);
607 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
608 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
609 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
610 vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix);
611 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
612 vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))),one_twelfth),
613 _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_add_ps(_mm_mul_ps(c6_00,sh_vdw_invrcut6),_mm_mul_ps(c6grid_00,sh_lj_ewald))),one_sixth));
614 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
615 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,_mm_sub_ps(vvdw6,_mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)))),rinvsq00);
617 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
619 /* Update potential sum for this i atom from the interaction with this j atom. */
620 vvdw = _mm_and_ps(vvdw,cutoff_mask);
621 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
622 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
626 fscal = _mm_and_ps(fscal,cutoff_mask);
628 fscal = _mm_andnot_ps(dummy_mask,fscal);
630 /* Calculate temporary vectorial force */
631 tx = _mm_mul_ps(fscal,dx00);
632 ty = _mm_mul_ps(fscal,dy00);
633 tz = _mm_mul_ps(fscal,dz00);
635 /* Update vectorial force */
636 fix0 = _mm_add_ps(fix0,tx);
637 fiy0 = _mm_add_ps(fiy0,ty);
638 fiz0 = _mm_add_ps(fiz0,tz);
640 fjx0 = _mm_add_ps(fjx0,tx);
641 fjy0 = _mm_add_ps(fjy0,ty);
642 fjz0 = _mm_add_ps(fjz0,tz);
646 /**************************
647 * CALCULATE INTERACTIONS *
648 **************************/
650 if (gmx_mm_any_lt(rsq10,rcutoff2))
653 r10 = _mm_mul_ps(rsq10,rinv10);
654 r10 = _mm_andnot_ps(dummy_mask,r10);
656 /* Compute parameters for interactions between i and j atoms */
657 qq10 = _mm_mul_ps(iq1,jq0);
659 /* EWALD ELECTROSTATICS */
661 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
662 ewrt = _mm_mul_ps(r10,ewtabscale);
663 ewitab = _mm_cvttps_epi32(ewrt);
664 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
665 ewitab = _mm_slli_epi32(ewitab,2);
666 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
667 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
668 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
669 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
670 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
671 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
672 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
673 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec));
674 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
676 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
678 /* Update potential sum for this i atom from the interaction with this j atom. */
679 velec = _mm_and_ps(velec,cutoff_mask);
680 velec = _mm_andnot_ps(dummy_mask,velec);
681 velecsum = _mm_add_ps(velecsum,velec);
685 fscal = _mm_and_ps(fscal,cutoff_mask);
687 fscal = _mm_andnot_ps(dummy_mask,fscal);
689 /* Calculate temporary vectorial force */
690 tx = _mm_mul_ps(fscal,dx10);
691 ty = _mm_mul_ps(fscal,dy10);
692 tz = _mm_mul_ps(fscal,dz10);
694 /* Update vectorial force */
695 fix1 = _mm_add_ps(fix1,tx);
696 fiy1 = _mm_add_ps(fiy1,ty);
697 fiz1 = _mm_add_ps(fiz1,tz);
699 fjx0 = _mm_add_ps(fjx0,tx);
700 fjy0 = _mm_add_ps(fjy0,ty);
701 fjz0 = _mm_add_ps(fjz0,tz);
705 /**************************
706 * CALCULATE INTERACTIONS *
707 **************************/
709 if (gmx_mm_any_lt(rsq20,rcutoff2))
712 r20 = _mm_mul_ps(rsq20,rinv20);
713 r20 = _mm_andnot_ps(dummy_mask,r20);
715 /* Compute parameters for interactions between i and j atoms */
716 qq20 = _mm_mul_ps(iq2,jq0);
718 /* EWALD ELECTROSTATICS */
720 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
721 ewrt = _mm_mul_ps(r20,ewtabscale);
722 ewitab = _mm_cvttps_epi32(ewrt);
723 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
724 ewitab = _mm_slli_epi32(ewitab,2);
725 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
726 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
727 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
728 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
729 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
730 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
731 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
732 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec));
733 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
735 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
737 /* Update potential sum for this i atom from the interaction with this j atom. */
738 velec = _mm_and_ps(velec,cutoff_mask);
739 velec = _mm_andnot_ps(dummy_mask,velec);
740 velecsum = _mm_add_ps(velecsum,velec);
744 fscal = _mm_and_ps(fscal,cutoff_mask);
746 fscal = _mm_andnot_ps(dummy_mask,fscal);
748 /* Calculate temporary vectorial force */
749 tx = _mm_mul_ps(fscal,dx20);
750 ty = _mm_mul_ps(fscal,dy20);
751 tz = _mm_mul_ps(fscal,dz20);
753 /* Update vectorial force */
754 fix2 = _mm_add_ps(fix2,tx);
755 fiy2 = _mm_add_ps(fiy2,ty);
756 fiz2 = _mm_add_ps(fiz2,tz);
758 fjx0 = _mm_add_ps(fjx0,tx);
759 fjy0 = _mm_add_ps(fjy0,ty);
760 fjz0 = _mm_add_ps(fjz0,tz);
764 /**************************
765 * CALCULATE INTERACTIONS *
766 **************************/
768 if (gmx_mm_any_lt(rsq30,rcutoff2))
771 r30 = _mm_mul_ps(rsq30,rinv30);
772 r30 = _mm_andnot_ps(dummy_mask,r30);
774 /* Compute parameters for interactions between i and j atoms */
775 qq30 = _mm_mul_ps(iq3,jq0);
777 /* EWALD ELECTROSTATICS */
779 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
780 ewrt = _mm_mul_ps(r30,ewtabscale);
781 ewitab = _mm_cvttps_epi32(ewrt);
782 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
783 ewitab = _mm_slli_epi32(ewitab,2);
784 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
785 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
786 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
787 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
788 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
789 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
790 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
791 velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_sub_ps(rinv30,sh_ewald),velec));
792 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
794 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
796 /* Update potential sum for this i atom from the interaction with this j atom. */
797 velec = _mm_and_ps(velec,cutoff_mask);
798 velec = _mm_andnot_ps(dummy_mask,velec);
799 velecsum = _mm_add_ps(velecsum,velec);
803 fscal = _mm_and_ps(fscal,cutoff_mask);
805 fscal = _mm_andnot_ps(dummy_mask,fscal);
807 /* Calculate temporary vectorial force */
808 tx = _mm_mul_ps(fscal,dx30);
809 ty = _mm_mul_ps(fscal,dy30);
810 tz = _mm_mul_ps(fscal,dz30);
812 /* Update vectorial force */
813 fix3 = _mm_add_ps(fix3,tx);
814 fiy3 = _mm_add_ps(fiy3,ty);
815 fiz3 = _mm_add_ps(fiz3,tz);
817 fjx0 = _mm_add_ps(fjx0,tx);
818 fjy0 = _mm_add_ps(fjy0,ty);
819 fjz0 = _mm_add_ps(fjz0,tz);
823 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
824 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
825 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
826 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
828 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
830 /* Inner loop uses 204 flops */
833 /* End of innermost loop */
835 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
836 f+i_coord_offset,fshift+i_shift_offset);
839 /* Update potential energies */
840 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
841 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
843 /* Increment number of inner iterations */
844 inneriter += j_index_end - j_index_start;
846 /* Outer loop uses 26 flops */
849 /* Increment number of outer iterations */
852 /* Update outer/inner flops */
854 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*204);
857 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4P1_F_sse4_1_single
858 * Electrostatics interaction: Ewald
859 * VdW interaction: LJEwald
860 * Geometry: Water4-Particle
861 * Calculate force/pot: Force
864 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4P1_F_sse4_1_single
865 (t_nblist * gmx_restrict nlist,
866 rvec * gmx_restrict xx,
867 rvec * gmx_restrict ff,
868 t_forcerec * gmx_restrict fr,
869 t_mdatoms * gmx_restrict mdatoms,
870 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
871 t_nrnb * gmx_restrict nrnb)
873 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
874 * just 0 for non-waters.
875 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
876 * jnr indices corresponding to data put in the four positions in the SIMD register.
878 int i_shift_offset,i_coord_offset,outeriter,inneriter;
879 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
880 int jnrA,jnrB,jnrC,jnrD;
881 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
882 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
883 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
885 real *shiftvec,*fshift,*x,*f;
886 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
888 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
890 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
892 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
894 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
896 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
897 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
898 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
899 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
900 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
901 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
902 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
903 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
906 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
909 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
910 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
915 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
917 __m128 one_half = _mm_set1_ps(0.5);
918 __m128 minus_one = _mm_set1_ps(-1.0);
920 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
922 __m128 dummy_mask,cutoff_mask;
923 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
924 __m128 one = _mm_set1_ps(1.0);
925 __m128 two = _mm_set1_ps(2.0);
931 jindex = nlist->jindex;
933 shiftidx = nlist->shift;
935 shiftvec = fr->shift_vec[0];
936 fshift = fr->fshift[0];
937 facel = _mm_set1_ps(fr->epsfac);
938 charge = mdatoms->chargeA;
939 nvdwtype = fr->ntype;
941 vdwtype = mdatoms->typeA;
942 vdwgridparam = fr->ljpme_c6grid;
943 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
944 ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
945 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
947 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
948 ewtab = fr->ic->tabq_coul_F;
949 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
950 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
952 /* Setup water-specific parameters */
953 inr = nlist->iinr[0];
954 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
955 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
956 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
957 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
959 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
960 rcutoff_scalar = fr->rcoulomb;
961 rcutoff = _mm_set1_ps(rcutoff_scalar);
962 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
964 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
965 rvdw = _mm_set1_ps(fr->rvdw);
967 /* Avoid stupid compiler warnings */
968 jnrA = jnrB = jnrC = jnrD = 0;
977 for(iidx=0;iidx<4*DIM;iidx++)
982 /* Start outer loop over neighborlists */
983 for(iidx=0; iidx<nri; iidx++)
985 /* Load shift vector for this list */
986 i_shift_offset = DIM*shiftidx[iidx];
988 /* Load limits for loop over neighbors */
989 j_index_start = jindex[iidx];
990 j_index_end = jindex[iidx+1];
992 /* Get outer coordinate index */
994 i_coord_offset = DIM*inr;
996 /* Load i particle coords and add shift vector */
997 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
998 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1000 fix0 = _mm_setzero_ps();
1001 fiy0 = _mm_setzero_ps();
1002 fiz0 = _mm_setzero_ps();
1003 fix1 = _mm_setzero_ps();
1004 fiy1 = _mm_setzero_ps();
1005 fiz1 = _mm_setzero_ps();
1006 fix2 = _mm_setzero_ps();
1007 fiy2 = _mm_setzero_ps();
1008 fiz2 = _mm_setzero_ps();
1009 fix3 = _mm_setzero_ps();
1010 fiy3 = _mm_setzero_ps();
1011 fiz3 = _mm_setzero_ps();
1013 /* Start inner kernel loop */
1014 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1017 /* Get j neighbor index, and coordinate index */
1019 jnrB = jjnr[jidx+1];
1020 jnrC = jjnr[jidx+2];
1021 jnrD = jjnr[jidx+3];
1022 j_coord_offsetA = DIM*jnrA;
1023 j_coord_offsetB = DIM*jnrB;
1024 j_coord_offsetC = DIM*jnrC;
1025 j_coord_offsetD = DIM*jnrD;
1027 /* load j atom coordinates */
1028 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1029 x+j_coord_offsetC,x+j_coord_offsetD,
1032 /* Calculate displacement vector */
1033 dx00 = _mm_sub_ps(ix0,jx0);
1034 dy00 = _mm_sub_ps(iy0,jy0);
1035 dz00 = _mm_sub_ps(iz0,jz0);
1036 dx10 = _mm_sub_ps(ix1,jx0);
1037 dy10 = _mm_sub_ps(iy1,jy0);
1038 dz10 = _mm_sub_ps(iz1,jz0);
1039 dx20 = _mm_sub_ps(ix2,jx0);
1040 dy20 = _mm_sub_ps(iy2,jy0);
1041 dz20 = _mm_sub_ps(iz2,jz0);
1042 dx30 = _mm_sub_ps(ix3,jx0);
1043 dy30 = _mm_sub_ps(iy3,jy0);
1044 dz30 = _mm_sub_ps(iz3,jz0);
1046 /* Calculate squared distance and things based on it */
1047 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1048 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1049 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1050 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1052 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1053 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1054 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1055 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1057 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1058 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1059 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1060 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
1062 /* Load parameters for j particles */
1063 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1064 charge+jnrC+0,charge+jnrD+0);
1065 vdwjidx0A = 2*vdwtype[jnrA+0];
1066 vdwjidx0B = 2*vdwtype[jnrB+0];
1067 vdwjidx0C = 2*vdwtype[jnrC+0];
1068 vdwjidx0D = 2*vdwtype[jnrD+0];
1070 fjx0 = _mm_setzero_ps();
1071 fjy0 = _mm_setzero_ps();
1072 fjz0 = _mm_setzero_ps();
1074 /**************************
1075 * CALCULATE INTERACTIONS *
1076 **************************/
1078 if (gmx_mm_any_lt(rsq00,rcutoff2))
1081 r00 = _mm_mul_ps(rsq00,rinv00);
1083 /* Compute parameters for interactions between i and j atoms */
1084 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1085 vdwparam+vdwioffset0+vdwjidx0B,
1086 vdwparam+vdwioffset0+vdwjidx0C,
1087 vdwparam+vdwioffset0+vdwjidx0D,
1090 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
1091 vdwgridparam+vdwioffset0+vdwjidx0B,
1092 vdwgridparam+vdwioffset0+vdwjidx0C,
1093 vdwgridparam+vdwioffset0+vdwjidx0D);
1095 /* Analytical LJ-PME */
1096 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1097 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
1098 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
1099 exponent = gmx_simd_exp_r(ewcljrsq);
1100 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1101 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
1102 /* f6A = 6 * C6grid * (1 - poly) */
1103 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
1104 /* f6B = C6grid * exponent * beta^6 */
1105 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
1106 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1107 fvdw = _mm_mul_ps(_mm_add_ps(_mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),_mm_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00);
1109 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1113 fscal = _mm_and_ps(fscal,cutoff_mask);
1115 /* Calculate temporary vectorial force */
1116 tx = _mm_mul_ps(fscal,dx00);
1117 ty = _mm_mul_ps(fscal,dy00);
1118 tz = _mm_mul_ps(fscal,dz00);
1120 /* Update vectorial force */
1121 fix0 = _mm_add_ps(fix0,tx);
1122 fiy0 = _mm_add_ps(fiy0,ty);
1123 fiz0 = _mm_add_ps(fiz0,tz);
1125 fjx0 = _mm_add_ps(fjx0,tx);
1126 fjy0 = _mm_add_ps(fjy0,ty);
1127 fjz0 = _mm_add_ps(fjz0,tz);
1131 /**************************
1132 * CALCULATE INTERACTIONS *
1133 **************************/
1135 if (gmx_mm_any_lt(rsq10,rcutoff2))
1138 r10 = _mm_mul_ps(rsq10,rinv10);
1140 /* Compute parameters for interactions between i and j atoms */
1141 qq10 = _mm_mul_ps(iq1,jq0);
1143 /* EWALD ELECTROSTATICS */
1145 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1146 ewrt = _mm_mul_ps(r10,ewtabscale);
1147 ewitab = _mm_cvttps_epi32(ewrt);
1148 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1149 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1150 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1152 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1153 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1155 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1159 fscal = _mm_and_ps(fscal,cutoff_mask);
1161 /* Calculate temporary vectorial force */
1162 tx = _mm_mul_ps(fscal,dx10);
1163 ty = _mm_mul_ps(fscal,dy10);
1164 tz = _mm_mul_ps(fscal,dz10);
1166 /* Update vectorial force */
1167 fix1 = _mm_add_ps(fix1,tx);
1168 fiy1 = _mm_add_ps(fiy1,ty);
1169 fiz1 = _mm_add_ps(fiz1,tz);
1171 fjx0 = _mm_add_ps(fjx0,tx);
1172 fjy0 = _mm_add_ps(fjy0,ty);
1173 fjz0 = _mm_add_ps(fjz0,tz);
1177 /**************************
1178 * CALCULATE INTERACTIONS *
1179 **************************/
1181 if (gmx_mm_any_lt(rsq20,rcutoff2))
1184 r20 = _mm_mul_ps(rsq20,rinv20);
1186 /* Compute parameters for interactions between i and j atoms */
1187 qq20 = _mm_mul_ps(iq2,jq0);
1189 /* EWALD ELECTROSTATICS */
1191 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1192 ewrt = _mm_mul_ps(r20,ewtabscale);
1193 ewitab = _mm_cvttps_epi32(ewrt);
1194 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1195 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1196 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1198 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1199 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1201 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1205 fscal = _mm_and_ps(fscal,cutoff_mask);
1207 /* Calculate temporary vectorial force */
1208 tx = _mm_mul_ps(fscal,dx20);
1209 ty = _mm_mul_ps(fscal,dy20);
1210 tz = _mm_mul_ps(fscal,dz20);
1212 /* Update vectorial force */
1213 fix2 = _mm_add_ps(fix2,tx);
1214 fiy2 = _mm_add_ps(fiy2,ty);
1215 fiz2 = _mm_add_ps(fiz2,tz);
1217 fjx0 = _mm_add_ps(fjx0,tx);
1218 fjy0 = _mm_add_ps(fjy0,ty);
1219 fjz0 = _mm_add_ps(fjz0,tz);
1223 /**************************
1224 * CALCULATE INTERACTIONS *
1225 **************************/
1227 if (gmx_mm_any_lt(rsq30,rcutoff2))
1230 r30 = _mm_mul_ps(rsq30,rinv30);
1232 /* Compute parameters for interactions between i and j atoms */
1233 qq30 = _mm_mul_ps(iq3,jq0);
1235 /* EWALD ELECTROSTATICS */
1237 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1238 ewrt = _mm_mul_ps(r30,ewtabscale);
1239 ewitab = _mm_cvttps_epi32(ewrt);
1240 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1241 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1242 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1244 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1245 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1247 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
1251 fscal = _mm_and_ps(fscal,cutoff_mask);
1253 /* Calculate temporary vectorial force */
1254 tx = _mm_mul_ps(fscal,dx30);
1255 ty = _mm_mul_ps(fscal,dy30);
1256 tz = _mm_mul_ps(fscal,dz30);
1258 /* Update vectorial force */
1259 fix3 = _mm_add_ps(fix3,tx);
1260 fiy3 = _mm_add_ps(fiy3,ty);
1261 fiz3 = _mm_add_ps(fiz3,tz);
1263 fjx0 = _mm_add_ps(fjx0,tx);
1264 fjy0 = _mm_add_ps(fjy0,ty);
1265 fjz0 = _mm_add_ps(fjz0,tz);
1269 fjptrA = f+j_coord_offsetA;
1270 fjptrB = f+j_coord_offsetB;
1271 fjptrC = f+j_coord_offsetC;
1272 fjptrD = f+j_coord_offsetD;
1274 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1276 /* Inner loop uses 166 flops */
1279 if(jidx<j_index_end)
1282 /* Get j neighbor index, and coordinate index */
1283 jnrlistA = jjnr[jidx];
1284 jnrlistB = jjnr[jidx+1];
1285 jnrlistC = jjnr[jidx+2];
1286 jnrlistD = jjnr[jidx+3];
1287 /* Sign of each element will be negative for non-real atoms.
1288 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1289 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1291 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1292 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1293 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1294 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1295 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1296 j_coord_offsetA = DIM*jnrA;
1297 j_coord_offsetB = DIM*jnrB;
1298 j_coord_offsetC = DIM*jnrC;
1299 j_coord_offsetD = DIM*jnrD;
1301 /* load j atom coordinates */
1302 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1303 x+j_coord_offsetC,x+j_coord_offsetD,
1306 /* Calculate displacement vector */
1307 dx00 = _mm_sub_ps(ix0,jx0);
1308 dy00 = _mm_sub_ps(iy0,jy0);
1309 dz00 = _mm_sub_ps(iz0,jz0);
1310 dx10 = _mm_sub_ps(ix1,jx0);
1311 dy10 = _mm_sub_ps(iy1,jy0);
1312 dz10 = _mm_sub_ps(iz1,jz0);
1313 dx20 = _mm_sub_ps(ix2,jx0);
1314 dy20 = _mm_sub_ps(iy2,jy0);
1315 dz20 = _mm_sub_ps(iz2,jz0);
1316 dx30 = _mm_sub_ps(ix3,jx0);
1317 dy30 = _mm_sub_ps(iy3,jy0);
1318 dz30 = _mm_sub_ps(iz3,jz0);
1320 /* Calculate squared distance and things based on it */
1321 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1322 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1323 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1324 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1326 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1327 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1328 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1329 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1331 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1332 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1333 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1334 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
1336 /* Load parameters for j particles */
1337 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1338 charge+jnrC+0,charge+jnrD+0);
1339 vdwjidx0A = 2*vdwtype[jnrA+0];
1340 vdwjidx0B = 2*vdwtype[jnrB+0];
1341 vdwjidx0C = 2*vdwtype[jnrC+0];
1342 vdwjidx0D = 2*vdwtype[jnrD+0];
1344 fjx0 = _mm_setzero_ps();
1345 fjy0 = _mm_setzero_ps();
1346 fjz0 = _mm_setzero_ps();
1348 /**************************
1349 * CALCULATE INTERACTIONS *
1350 **************************/
1352 if (gmx_mm_any_lt(rsq00,rcutoff2))
1355 r00 = _mm_mul_ps(rsq00,rinv00);
1356 r00 = _mm_andnot_ps(dummy_mask,r00);
1358 /* Compute parameters for interactions between i and j atoms */
1359 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1360 vdwparam+vdwioffset0+vdwjidx0B,
1361 vdwparam+vdwioffset0+vdwjidx0C,
1362 vdwparam+vdwioffset0+vdwjidx0D,
1365 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
1366 vdwgridparam+vdwioffset0+vdwjidx0B,
1367 vdwgridparam+vdwioffset0+vdwjidx0C,
1368 vdwgridparam+vdwioffset0+vdwjidx0D);
1370 /* Analytical LJ-PME */
1371 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1372 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
1373 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
1374 exponent = gmx_simd_exp_r(ewcljrsq);
1375 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1376 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
1377 /* f6A = 6 * C6grid * (1 - poly) */
1378 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
1379 /* f6B = C6grid * exponent * beta^6 */
1380 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
1381 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1382 fvdw = _mm_mul_ps(_mm_add_ps(_mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),_mm_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00);
1384 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1388 fscal = _mm_and_ps(fscal,cutoff_mask);
1390 fscal = _mm_andnot_ps(dummy_mask,fscal);
1392 /* Calculate temporary vectorial force */
1393 tx = _mm_mul_ps(fscal,dx00);
1394 ty = _mm_mul_ps(fscal,dy00);
1395 tz = _mm_mul_ps(fscal,dz00);
1397 /* Update vectorial force */
1398 fix0 = _mm_add_ps(fix0,tx);
1399 fiy0 = _mm_add_ps(fiy0,ty);
1400 fiz0 = _mm_add_ps(fiz0,tz);
1402 fjx0 = _mm_add_ps(fjx0,tx);
1403 fjy0 = _mm_add_ps(fjy0,ty);
1404 fjz0 = _mm_add_ps(fjz0,tz);
1408 /**************************
1409 * CALCULATE INTERACTIONS *
1410 **************************/
1412 if (gmx_mm_any_lt(rsq10,rcutoff2))
1415 r10 = _mm_mul_ps(rsq10,rinv10);
1416 r10 = _mm_andnot_ps(dummy_mask,r10);
1418 /* Compute parameters for interactions between i and j atoms */
1419 qq10 = _mm_mul_ps(iq1,jq0);
1421 /* EWALD ELECTROSTATICS */
1423 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1424 ewrt = _mm_mul_ps(r10,ewtabscale);
1425 ewitab = _mm_cvttps_epi32(ewrt);
1426 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1427 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1428 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1430 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1431 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1433 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1437 fscal = _mm_and_ps(fscal,cutoff_mask);
1439 fscal = _mm_andnot_ps(dummy_mask,fscal);
1441 /* Calculate temporary vectorial force */
1442 tx = _mm_mul_ps(fscal,dx10);
1443 ty = _mm_mul_ps(fscal,dy10);
1444 tz = _mm_mul_ps(fscal,dz10);
1446 /* Update vectorial force */
1447 fix1 = _mm_add_ps(fix1,tx);
1448 fiy1 = _mm_add_ps(fiy1,ty);
1449 fiz1 = _mm_add_ps(fiz1,tz);
1451 fjx0 = _mm_add_ps(fjx0,tx);
1452 fjy0 = _mm_add_ps(fjy0,ty);
1453 fjz0 = _mm_add_ps(fjz0,tz);
1457 /**************************
1458 * CALCULATE INTERACTIONS *
1459 **************************/
1461 if (gmx_mm_any_lt(rsq20,rcutoff2))
1464 r20 = _mm_mul_ps(rsq20,rinv20);
1465 r20 = _mm_andnot_ps(dummy_mask,r20);
1467 /* Compute parameters for interactions between i and j atoms */
1468 qq20 = _mm_mul_ps(iq2,jq0);
1470 /* EWALD ELECTROSTATICS */
1472 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1473 ewrt = _mm_mul_ps(r20,ewtabscale);
1474 ewitab = _mm_cvttps_epi32(ewrt);
1475 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1476 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1477 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1479 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1480 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1482 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1486 fscal = _mm_and_ps(fscal,cutoff_mask);
1488 fscal = _mm_andnot_ps(dummy_mask,fscal);
1490 /* Calculate temporary vectorial force */
1491 tx = _mm_mul_ps(fscal,dx20);
1492 ty = _mm_mul_ps(fscal,dy20);
1493 tz = _mm_mul_ps(fscal,dz20);
1495 /* Update vectorial force */
1496 fix2 = _mm_add_ps(fix2,tx);
1497 fiy2 = _mm_add_ps(fiy2,ty);
1498 fiz2 = _mm_add_ps(fiz2,tz);
1500 fjx0 = _mm_add_ps(fjx0,tx);
1501 fjy0 = _mm_add_ps(fjy0,ty);
1502 fjz0 = _mm_add_ps(fjz0,tz);
1506 /**************************
1507 * CALCULATE INTERACTIONS *
1508 **************************/
1510 if (gmx_mm_any_lt(rsq30,rcutoff2))
1513 r30 = _mm_mul_ps(rsq30,rinv30);
1514 r30 = _mm_andnot_ps(dummy_mask,r30);
1516 /* Compute parameters for interactions between i and j atoms */
1517 qq30 = _mm_mul_ps(iq3,jq0);
1519 /* EWALD ELECTROSTATICS */
1521 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1522 ewrt = _mm_mul_ps(r30,ewtabscale);
1523 ewitab = _mm_cvttps_epi32(ewrt);
1524 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1525 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1526 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1528 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1529 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1531 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
1535 fscal = _mm_and_ps(fscal,cutoff_mask);
1537 fscal = _mm_andnot_ps(dummy_mask,fscal);
1539 /* Calculate temporary vectorial force */
1540 tx = _mm_mul_ps(fscal,dx30);
1541 ty = _mm_mul_ps(fscal,dy30);
1542 tz = _mm_mul_ps(fscal,dz30);
1544 /* Update vectorial force */
1545 fix3 = _mm_add_ps(fix3,tx);
1546 fiy3 = _mm_add_ps(fiy3,ty);
1547 fiz3 = _mm_add_ps(fiz3,tz);
1549 fjx0 = _mm_add_ps(fjx0,tx);
1550 fjy0 = _mm_add_ps(fjy0,ty);
1551 fjz0 = _mm_add_ps(fjz0,tz);
1555 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1556 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1557 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1558 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1560 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1562 /* Inner loop uses 170 flops */
1565 /* End of innermost loop */
1567 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1568 f+i_coord_offset,fshift+i_shift_offset);
1570 /* Increment number of inner iterations */
1571 inneriter += j_index_end - j_index_start;
1573 /* Outer loop uses 24 flops */
1576 /* Increment number of outer iterations */
1579 /* Update outer/inner flops */
1581 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*170);