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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 "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.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_VdwLJSh_GeomW4P1_VF_sse4_1_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSh_VdwLJSh_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);
108 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
110 __m128 dummy_mask,cutoff_mask;
111 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
112 __m128 one = _mm_set1_ps(1.0);
113 __m128 two = _mm_set1_ps(2.0);
119 jindex = nlist->jindex;
121 shiftidx = nlist->shift;
123 shiftvec = fr->shift_vec[0];
124 fshift = fr->fshift[0];
125 facel = _mm_set1_ps(fr->epsfac);
126 charge = mdatoms->chargeA;
127 nvdwtype = fr->ntype;
129 vdwtype = mdatoms->typeA;
131 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
132 ewtab = fr->ic->tabq_coul_FDV0;
133 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
134 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
136 /* Setup water-specific parameters */
137 inr = nlist->iinr[0];
138 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
139 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
140 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
141 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
143 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
144 rcutoff_scalar = fr->rcoulomb;
145 rcutoff = _mm_set1_ps(rcutoff_scalar);
146 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
148 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
149 rvdw = _mm_set1_ps(fr->rvdw);
151 /* Avoid stupid compiler warnings */
152 jnrA = jnrB = jnrC = jnrD = 0;
161 for(iidx=0;iidx<4*DIM;iidx++)
166 /* Start outer loop over neighborlists */
167 for(iidx=0; iidx<nri; iidx++)
169 /* Load shift vector for this list */
170 i_shift_offset = DIM*shiftidx[iidx];
172 /* Load limits for loop over neighbors */
173 j_index_start = jindex[iidx];
174 j_index_end = jindex[iidx+1];
176 /* Get outer coordinate index */
178 i_coord_offset = DIM*inr;
180 /* Load i particle coords and add shift vector */
181 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
182 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
184 fix0 = _mm_setzero_ps();
185 fiy0 = _mm_setzero_ps();
186 fiz0 = _mm_setzero_ps();
187 fix1 = _mm_setzero_ps();
188 fiy1 = _mm_setzero_ps();
189 fiz1 = _mm_setzero_ps();
190 fix2 = _mm_setzero_ps();
191 fiy2 = _mm_setzero_ps();
192 fiz2 = _mm_setzero_ps();
193 fix3 = _mm_setzero_ps();
194 fiy3 = _mm_setzero_ps();
195 fiz3 = _mm_setzero_ps();
197 /* Reset potential sums */
198 velecsum = _mm_setzero_ps();
199 vvdwsum = _mm_setzero_ps();
201 /* Start inner kernel loop */
202 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
205 /* Get j neighbor index, and coordinate index */
210 j_coord_offsetA = DIM*jnrA;
211 j_coord_offsetB = DIM*jnrB;
212 j_coord_offsetC = DIM*jnrC;
213 j_coord_offsetD = DIM*jnrD;
215 /* load j atom coordinates */
216 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
217 x+j_coord_offsetC,x+j_coord_offsetD,
220 /* Calculate displacement vector */
221 dx00 = _mm_sub_ps(ix0,jx0);
222 dy00 = _mm_sub_ps(iy0,jy0);
223 dz00 = _mm_sub_ps(iz0,jz0);
224 dx10 = _mm_sub_ps(ix1,jx0);
225 dy10 = _mm_sub_ps(iy1,jy0);
226 dz10 = _mm_sub_ps(iz1,jz0);
227 dx20 = _mm_sub_ps(ix2,jx0);
228 dy20 = _mm_sub_ps(iy2,jy0);
229 dz20 = _mm_sub_ps(iz2,jz0);
230 dx30 = _mm_sub_ps(ix3,jx0);
231 dy30 = _mm_sub_ps(iy3,jy0);
232 dz30 = _mm_sub_ps(iz3,jz0);
234 /* Calculate squared distance and things based on it */
235 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
236 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
237 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
238 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
240 rinv10 = gmx_mm_invsqrt_ps(rsq10);
241 rinv20 = gmx_mm_invsqrt_ps(rsq20);
242 rinv30 = gmx_mm_invsqrt_ps(rsq30);
244 rinvsq00 = gmx_mm_inv_ps(rsq00);
245 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
246 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
247 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
249 /* Load parameters for j particles */
250 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
251 charge+jnrC+0,charge+jnrD+0);
252 vdwjidx0A = 2*vdwtype[jnrA+0];
253 vdwjidx0B = 2*vdwtype[jnrB+0];
254 vdwjidx0C = 2*vdwtype[jnrC+0];
255 vdwjidx0D = 2*vdwtype[jnrD+0];
257 fjx0 = _mm_setzero_ps();
258 fjy0 = _mm_setzero_ps();
259 fjz0 = _mm_setzero_ps();
261 /**************************
262 * CALCULATE INTERACTIONS *
263 **************************/
265 if (gmx_mm_any_lt(rsq00,rcutoff2))
268 /* Compute parameters for interactions between i and j atoms */
269 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
270 vdwparam+vdwioffset0+vdwjidx0B,
271 vdwparam+vdwioffset0+vdwjidx0C,
272 vdwparam+vdwioffset0+vdwjidx0D,
275 /* LENNARD-JONES DISPERSION/REPULSION */
277 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
278 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
279 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
280 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) ,
281 _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
282 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
284 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
286 /* Update potential sum for this i atom from the interaction with this j atom. */
287 vvdw = _mm_and_ps(vvdw,cutoff_mask);
288 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
292 fscal = _mm_and_ps(fscal,cutoff_mask);
294 /* Calculate temporary vectorial force */
295 tx = _mm_mul_ps(fscal,dx00);
296 ty = _mm_mul_ps(fscal,dy00);
297 tz = _mm_mul_ps(fscal,dz00);
299 /* Update vectorial force */
300 fix0 = _mm_add_ps(fix0,tx);
301 fiy0 = _mm_add_ps(fiy0,ty);
302 fiz0 = _mm_add_ps(fiz0,tz);
304 fjx0 = _mm_add_ps(fjx0,tx);
305 fjy0 = _mm_add_ps(fjy0,ty);
306 fjz0 = _mm_add_ps(fjz0,tz);
310 /**************************
311 * CALCULATE INTERACTIONS *
312 **************************/
314 if (gmx_mm_any_lt(rsq10,rcutoff2))
317 r10 = _mm_mul_ps(rsq10,rinv10);
319 /* Compute parameters for interactions between i and j atoms */
320 qq10 = _mm_mul_ps(iq1,jq0);
322 /* EWALD ELECTROSTATICS */
324 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
325 ewrt = _mm_mul_ps(r10,ewtabscale);
326 ewitab = _mm_cvttps_epi32(ewrt);
327 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
328 ewitab = _mm_slli_epi32(ewitab,2);
329 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
330 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
331 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
332 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
333 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
334 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
335 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
336 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec));
337 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
339 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
341 /* Update potential sum for this i atom from the interaction with this j atom. */
342 velec = _mm_and_ps(velec,cutoff_mask);
343 velecsum = _mm_add_ps(velecsum,velec);
347 fscal = _mm_and_ps(fscal,cutoff_mask);
349 /* Calculate temporary vectorial force */
350 tx = _mm_mul_ps(fscal,dx10);
351 ty = _mm_mul_ps(fscal,dy10);
352 tz = _mm_mul_ps(fscal,dz10);
354 /* Update vectorial force */
355 fix1 = _mm_add_ps(fix1,tx);
356 fiy1 = _mm_add_ps(fiy1,ty);
357 fiz1 = _mm_add_ps(fiz1,tz);
359 fjx0 = _mm_add_ps(fjx0,tx);
360 fjy0 = _mm_add_ps(fjy0,ty);
361 fjz0 = _mm_add_ps(fjz0,tz);
365 /**************************
366 * CALCULATE INTERACTIONS *
367 **************************/
369 if (gmx_mm_any_lt(rsq20,rcutoff2))
372 r20 = _mm_mul_ps(rsq20,rinv20);
374 /* Compute parameters for interactions between i and j atoms */
375 qq20 = _mm_mul_ps(iq2,jq0);
377 /* EWALD ELECTROSTATICS */
379 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
380 ewrt = _mm_mul_ps(r20,ewtabscale);
381 ewitab = _mm_cvttps_epi32(ewrt);
382 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
383 ewitab = _mm_slli_epi32(ewitab,2);
384 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
385 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
386 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
387 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
388 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
389 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
390 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
391 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec));
392 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
394 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
396 /* Update potential sum for this i atom from the interaction with this j atom. */
397 velec = _mm_and_ps(velec,cutoff_mask);
398 velecsum = _mm_add_ps(velecsum,velec);
402 fscal = _mm_and_ps(fscal,cutoff_mask);
404 /* Calculate temporary vectorial force */
405 tx = _mm_mul_ps(fscal,dx20);
406 ty = _mm_mul_ps(fscal,dy20);
407 tz = _mm_mul_ps(fscal,dz20);
409 /* Update vectorial force */
410 fix2 = _mm_add_ps(fix2,tx);
411 fiy2 = _mm_add_ps(fiy2,ty);
412 fiz2 = _mm_add_ps(fiz2,tz);
414 fjx0 = _mm_add_ps(fjx0,tx);
415 fjy0 = _mm_add_ps(fjy0,ty);
416 fjz0 = _mm_add_ps(fjz0,tz);
420 /**************************
421 * CALCULATE INTERACTIONS *
422 **************************/
424 if (gmx_mm_any_lt(rsq30,rcutoff2))
427 r30 = _mm_mul_ps(rsq30,rinv30);
429 /* Compute parameters for interactions between i and j atoms */
430 qq30 = _mm_mul_ps(iq3,jq0);
432 /* EWALD ELECTROSTATICS */
434 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
435 ewrt = _mm_mul_ps(r30,ewtabscale);
436 ewitab = _mm_cvttps_epi32(ewrt);
437 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
438 ewitab = _mm_slli_epi32(ewitab,2);
439 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
440 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
441 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
442 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
443 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
444 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
445 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
446 velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_sub_ps(rinv30,sh_ewald),velec));
447 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
449 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
451 /* Update potential sum for this i atom from the interaction with this j atom. */
452 velec = _mm_and_ps(velec,cutoff_mask);
453 velecsum = _mm_add_ps(velecsum,velec);
457 fscal = _mm_and_ps(fscal,cutoff_mask);
459 /* Calculate temporary vectorial force */
460 tx = _mm_mul_ps(fscal,dx30);
461 ty = _mm_mul_ps(fscal,dy30);
462 tz = _mm_mul_ps(fscal,dz30);
464 /* Update vectorial force */
465 fix3 = _mm_add_ps(fix3,tx);
466 fiy3 = _mm_add_ps(fiy3,ty);
467 fiz3 = _mm_add_ps(fiz3,tz);
469 fjx0 = _mm_add_ps(fjx0,tx);
470 fjy0 = _mm_add_ps(fjy0,ty);
471 fjz0 = _mm_add_ps(fjz0,tz);
475 fjptrA = f+j_coord_offsetA;
476 fjptrB = f+j_coord_offsetB;
477 fjptrC = f+j_coord_offsetC;
478 fjptrD = f+j_coord_offsetD;
480 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
482 /* Inner loop uses 179 flops */
488 /* Get j neighbor index, and coordinate index */
489 jnrlistA = jjnr[jidx];
490 jnrlistB = jjnr[jidx+1];
491 jnrlistC = jjnr[jidx+2];
492 jnrlistD = jjnr[jidx+3];
493 /* Sign of each element will be negative for non-real atoms.
494 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
495 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
497 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
498 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
499 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
500 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
501 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
502 j_coord_offsetA = DIM*jnrA;
503 j_coord_offsetB = DIM*jnrB;
504 j_coord_offsetC = DIM*jnrC;
505 j_coord_offsetD = DIM*jnrD;
507 /* load j atom coordinates */
508 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
509 x+j_coord_offsetC,x+j_coord_offsetD,
512 /* Calculate displacement vector */
513 dx00 = _mm_sub_ps(ix0,jx0);
514 dy00 = _mm_sub_ps(iy0,jy0);
515 dz00 = _mm_sub_ps(iz0,jz0);
516 dx10 = _mm_sub_ps(ix1,jx0);
517 dy10 = _mm_sub_ps(iy1,jy0);
518 dz10 = _mm_sub_ps(iz1,jz0);
519 dx20 = _mm_sub_ps(ix2,jx0);
520 dy20 = _mm_sub_ps(iy2,jy0);
521 dz20 = _mm_sub_ps(iz2,jz0);
522 dx30 = _mm_sub_ps(ix3,jx0);
523 dy30 = _mm_sub_ps(iy3,jy0);
524 dz30 = _mm_sub_ps(iz3,jz0);
526 /* Calculate squared distance and things based on it */
527 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
528 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
529 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
530 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
532 rinv10 = gmx_mm_invsqrt_ps(rsq10);
533 rinv20 = gmx_mm_invsqrt_ps(rsq20);
534 rinv30 = gmx_mm_invsqrt_ps(rsq30);
536 rinvsq00 = gmx_mm_inv_ps(rsq00);
537 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
538 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
539 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
541 /* Load parameters for j particles */
542 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
543 charge+jnrC+0,charge+jnrD+0);
544 vdwjidx0A = 2*vdwtype[jnrA+0];
545 vdwjidx0B = 2*vdwtype[jnrB+0];
546 vdwjidx0C = 2*vdwtype[jnrC+0];
547 vdwjidx0D = 2*vdwtype[jnrD+0];
549 fjx0 = _mm_setzero_ps();
550 fjy0 = _mm_setzero_ps();
551 fjz0 = _mm_setzero_ps();
553 /**************************
554 * CALCULATE INTERACTIONS *
555 **************************/
557 if (gmx_mm_any_lt(rsq00,rcutoff2))
560 /* Compute parameters for interactions between i and j atoms */
561 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
562 vdwparam+vdwioffset0+vdwjidx0B,
563 vdwparam+vdwioffset0+vdwjidx0C,
564 vdwparam+vdwioffset0+vdwjidx0D,
567 /* LENNARD-JONES DISPERSION/REPULSION */
569 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
570 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
571 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
572 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) ,
573 _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
574 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
576 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
578 /* Update potential sum for this i atom from the interaction with this j atom. */
579 vvdw = _mm_and_ps(vvdw,cutoff_mask);
580 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
581 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
585 fscal = _mm_and_ps(fscal,cutoff_mask);
587 fscal = _mm_andnot_ps(dummy_mask,fscal);
589 /* Calculate temporary vectorial force */
590 tx = _mm_mul_ps(fscal,dx00);
591 ty = _mm_mul_ps(fscal,dy00);
592 tz = _mm_mul_ps(fscal,dz00);
594 /* Update vectorial force */
595 fix0 = _mm_add_ps(fix0,tx);
596 fiy0 = _mm_add_ps(fiy0,ty);
597 fiz0 = _mm_add_ps(fiz0,tz);
599 fjx0 = _mm_add_ps(fjx0,tx);
600 fjy0 = _mm_add_ps(fjy0,ty);
601 fjz0 = _mm_add_ps(fjz0,tz);
605 /**************************
606 * CALCULATE INTERACTIONS *
607 **************************/
609 if (gmx_mm_any_lt(rsq10,rcutoff2))
612 r10 = _mm_mul_ps(rsq10,rinv10);
613 r10 = _mm_andnot_ps(dummy_mask,r10);
615 /* Compute parameters for interactions between i and j atoms */
616 qq10 = _mm_mul_ps(iq1,jq0);
618 /* EWALD ELECTROSTATICS */
620 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
621 ewrt = _mm_mul_ps(r10,ewtabscale);
622 ewitab = _mm_cvttps_epi32(ewrt);
623 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
624 ewitab = _mm_slli_epi32(ewitab,2);
625 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
626 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
627 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
628 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
629 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
630 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
631 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
632 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec));
633 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
635 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
637 /* Update potential sum for this i atom from the interaction with this j atom. */
638 velec = _mm_and_ps(velec,cutoff_mask);
639 velec = _mm_andnot_ps(dummy_mask,velec);
640 velecsum = _mm_add_ps(velecsum,velec);
644 fscal = _mm_and_ps(fscal,cutoff_mask);
646 fscal = _mm_andnot_ps(dummy_mask,fscal);
648 /* Calculate temporary vectorial force */
649 tx = _mm_mul_ps(fscal,dx10);
650 ty = _mm_mul_ps(fscal,dy10);
651 tz = _mm_mul_ps(fscal,dz10);
653 /* Update vectorial force */
654 fix1 = _mm_add_ps(fix1,tx);
655 fiy1 = _mm_add_ps(fiy1,ty);
656 fiz1 = _mm_add_ps(fiz1,tz);
658 fjx0 = _mm_add_ps(fjx0,tx);
659 fjy0 = _mm_add_ps(fjy0,ty);
660 fjz0 = _mm_add_ps(fjz0,tz);
664 /**************************
665 * CALCULATE INTERACTIONS *
666 **************************/
668 if (gmx_mm_any_lt(rsq20,rcutoff2))
671 r20 = _mm_mul_ps(rsq20,rinv20);
672 r20 = _mm_andnot_ps(dummy_mask,r20);
674 /* Compute parameters for interactions between i and j atoms */
675 qq20 = _mm_mul_ps(iq2,jq0);
677 /* EWALD ELECTROSTATICS */
679 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
680 ewrt = _mm_mul_ps(r20,ewtabscale);
681 ewitab = _mm_cvttps_epi32(ewrt);
682 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
683 ewitab = _mm_slli_epi32(ewitab,2);
684 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
685 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
686 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
687 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
688 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
689 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
690 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
691 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec));
692 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
694 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
696 /* Update potential sum for this i atom from the interaction with this j atom. */
697 velec = _mm_and_ps(velec,cutoff_mask);
698 velec = _mm_andnot_ps(dummy_mask,velec);
699 velecsum = _mm_add_ps(velecsum,velec);
703 fscal = _mm_and_ps(fscal,cutoff_mask);
705 fscal = _mm_andnot_ps(dummy_mask,fscal);
707 /* Calculate temporary vectorial force */
708 tx = _mm_mul_ps(fscal,dx20);
709 ty = _mm_mul_ps(fscal,dy20);
710 tz = _mm_mul_ps(fscal,dz20);
712 /* Update vectorial force */
713 fix2 = _mm_add_ps(fix2,tx);
714 fiy2 = _mm_add_ps(fiy2,ty);
715 fiz2 = _mm_add_ps(fiz2,tz);
717 fjx0 = _mm_add_ps(fjx0,tx);
718 fjy0 = _mm_add_ps(fjy0,ty);
719 fjz0 = _mm_add_ps(fjz0,tz);
723 /**************************
724 * CALCULATE INTERACTIONS *
725 **************************/
727 if (gmx_mm_any_lt(rsq30,rcutoff2))
730 r30 = _mm_mul_ps(rsq30,rinv30);
731 r30 = _mm_andnot_ps(dummy_mask,r30);
733 /* Compute parameters for interactions between i and j atoms */
734 qq30 = _mm_mul_ps(iq3,jq0);
736 /* EWALD ELECTROSTATICS */
738 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
739 ewrt = _mm_mul_ps(r30,ewtabscale);
740 ewitab = _mm_cvttps_epi32(ewrt);
741 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
742 ewitab = _mm_slli_epi32(ewitab,2);
743 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
744 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
745 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
746 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
747 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
748 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
749 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
750 velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_sub_ps(rinv30,sh_ewald),velec));
751 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
753 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
755 /* Update potential sum for this i atom from the interaction with this j atom. */
756 velec = _mm_and_ps(velec,cutoff_mask);
757 velec = _mm_andnot_ps(dummy_mask,velec);
758 velecsum = _mm_add_ps(velecsum,velec);
762 fscal = _mm_and_ps(fscal,cutoff_mask);
764 fscal = _mm_andnot_ps(dummy_mask,fscal);
766 /* Calculate temporary vectorial force */
767 tx = _mm_mul_ps(fscal,dx30);
768 ty = _mm_mul_ps(fscal,dy30);
769 tz = _mm_mul_ps(fscal,dz30);
771 /* Update vectorial force */
772 fix3 = _mm_add_ps(fix3,tx);
773 fiy3 = _mm_add_ps(fiy3,ty);
774 fiz3 = _mm_add_ps(fiz3,tz);
776 fjx0 = _mm_add_ps(fjx0,tx);
777 fjy0 = _mm_add_ps(fjy0,ty);
778 fjz0 = _mm_add_ps(fjz0,tz);
782 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
783 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
784 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
785 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
787 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
789 /* Inner loop uses 182 flops */
792 /* End of innermost loop */
794 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
795 f+i_coord_offset,fshift+i_shift_offset);
798 /* Update potential energies */
799 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
800 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
802 /* Increment number of inner iterations */
803 inneriter += j_index_end - j_index_start;
805 /* Outer loop uses 26 flops */
808 /* Increment number of outer iterations */
811 /* Update outer/inner flops */
813 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*182);
816 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_F_sse4_1_single
817 * Electrostatics interaction: Ewald
818 * VdW interaction: LennardJones
819 * Geometry: Water4-Particle
820 * Calculate force/pot: Force
823 nb_kernel_ElecEwSh_VdwLJSh_GeomW4P1_F_sse4_1_single
824 (t_nblist * gmx_restrict nlist,
825 rvec * gmx_restrict xx,
826 rvec * gmx_restrict ff,
827 t_forcerec * gmx_restrict fr,
828 t_mdatoms * gmx_restrict mdatoms,
829 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
830 t_nrnb * gmx_restrict nrnb)
832 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
833 * just 0 for non-waters.
834 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
835 * jnr indices corresponding to data put in the four positions in the SIMD register.
837 int i_shift_offset,i_coord_offset,outeriter,inneriter;
838 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
839 int jnrA,jnrB,jnrC,jnrD;
840 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
841 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
842 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
844 real *shiftvec,*fshift,*x,*f;
845 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
847 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
849 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
851 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
853 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
855 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
856 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
857 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
858 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
859 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
860 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
861 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
862 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
865 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
868 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
869 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
871 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
873 __m128 dummy_mask,cutoff_mask;
874 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
875 __m128 one = _mm_set1_ps(1.0);
876 __m128 two = _mm_set1_ps(2.0);
882 jindex = nlist->jindex;
884 shiftidx = nlist->shift;
886 shiftvec = fr->shift_vec[0];
887 fshift = fr->fshift[0];
888 facel = _mm_set1_ps(fr->epsfac);
889 charge = mdatoms->chargeA;
890 nvdwtype = fr->ntype;
892 vdwtype = mdatoms->typeA;
894 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
895 ewtab = fr->ic->tabq_coul_F;
896 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
897 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
899 /* Setup water-specific parameters */
900 inr = nlist->iinr[0];
901 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
902 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
903 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
904 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
906 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
907 rcutoff_scalar = fr->rcoulomb;
908 rcutoff = _mm_set1_ps(rcutoff_scalar);
909 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
911 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
912 rvdw = _mm_set1_ps(fr->rvdw);
914 /* Avoid stupid compiler warnings */
915 jnrA = jnrB = jnrC = jnrD = 0;
924 for(iidx=0;iidx<4*DIM;iidx++)
929 /* Start outer loop over neighborlists */
930 for(iidx=0; iidx<nri; iidx++)
932 /* Load shift vector for this list */
933 i_shift_offset = DIM*shiftidx[iidx];
935 /* Load limits for loop over neighbors */
936 j_index_start = jindex[iidx];
937 j_index_end = jindex[iidx+1];
939 /* Get outer coordinate index */
941 i_coord_offset = DIM*inr;
943 /* Load i particle coords and add shift vector */
944 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
945 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
947 fix0 = _mm_setzero_ps();
948 fiy0 = _mm_setzero_ps();
949 fiz0 = _mm_setzero_ps();
950 fix1 = _mm_setzero_ps();
951 fiy1 = _mm_setzero_ps();
952 fiz1 = _mm_setzero_ps();
953 fix2 = _mm_setzero_ps();
954 fiy2 = _mm_setzero_ps();
955 fiz2 = _mm_setzero_ps();
956 fix3 = _mm_setzero_ps();
957 fiy3 = _mm_setzero_ps();
958 fiz3 = _mm_setzero_ps();
960 /* Start inner kernel loop */
961 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
964 /* Get j neighbor index, and coordinate index */
969 j_coord_offsetA = DIM*jnrA;
970 j_coord_offsetB = DIM*jnrB;
971 j_coord_offsetC = DIM*jnrC;
972 j_coord_offsetD = DIM*jnrD;
974 /* load j atom coordinates */
975 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
976 x+j_coord_offsetC,x+j_coord_offsetD,
979 /* Calculate displacement vector */
980 dx00 = _mm_sub_ps(ix0,jx0);
981 dy00 = _mm_sub_ps(iy0,jy0);
982 dz00 = _mm_sub_ps(iz0,jz0);
983 dx10 = _mm_sub_ps(ix1,jx0);
984 dy10 = _mm_sub_ps(iy1,jy0);
985 dz10 = _mm_sub_ps(iz1,jz0);
986 dx20 = _mm_sub_ps(ix2,jx0);
987 dy20 = _mm_sub_ps(iy2,jy0);
988 dz20 = _mm_sub_ps(iz2,jz0);
989 dx30 = _mm_sub_ps(ix3,jx0);
990 dy30 = _mm_sub_ps(iy3,jy0);
991 dz30 = _mm_sub_ps(iz3,jz0);
993 /* Calculate squared distance and things based on it */
994 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
995 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
996 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
997 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
999 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1000 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1001 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1003 rinvsq00 = gmx_mm_inv_ps(rsq00);
1004 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1005 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1006 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
1008 /* Load parameters for j particles */
1009 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1010 charge+jnrC+0,charge+jnrD+0);
1011 vdwjidx0A = 2*vdwtype[jnrA+0];
1012 vdwjidx0B = 2*vdwtype[jnrB+0];
1013 vdwjidx0C = 2*vdwtype[jnrC+0];
1014 vdwjidx0D = 2*vdwtype[jnrD+0];
1016 fjx0 = _mm_setzero_ps();
1017 fjy0 = _mm_setzero_ps();
1018 fjz0 = _mm_setzero_ps();
1020 /**************************
1021 * CALCULATE INTERACTIONS *
1022 **************************/
1024 if (gmx_mm_any_lt(rsq00,rcutoff2))
1027 /* Compute parameters for interactions between i and j atoms */
1028 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1029 vdwparam+vdwioffset0+vdwjidx0B,
1030 vdwparam+vdwioffset0+vdwjidx0C,
1031 vdwparam+vdwioffset0+vdwjidx0D,
1034 /* LENNARD-JONES DISPERSION/REPULSION */
1036 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1037 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1039 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1043 fscal = _mm_and_ps(fscal,cutoff_mask);
1045 /* Calculate temporary vectorial force */
1046 tx = _mm_mul_ps(fscal,dx00);
1047 ty = _mm_mul_ps(fscal,dy00);
1048 tz = _mm_mul_ps(fscal,dz00);
1050 /* Update vectorial force */
1051 fix0 = _mm_add_ps(fix0,tx);
1052 fiy0 = _mm_add_ps(fiy0,ty);
1053 fiz0 = _mm_add_ps(fiz0,tz);
1055 fjx0 = _mm_add_ps(fjx0,tx);
1056 fjy0 = _mm_add_ps(fjy0,ty);
1057 fjz0 = _mm_add_ps(fjz0,tz);
1061 /**************************
1062 * CALCULATE INTERACTIONS *
1063 **************************/
1065 if (gmx_mm_any_lt(rsq10,rcutoff2))
1068 r10 = _mm_mul_ps(rsq10,rinv10);
1070 /* Compute parameters for interactions between i and j atoms */
1071 qq10 = _mm_mul_ps(iq1,jq0);
1073 /* EWALD ELECTROSTATICS */
1075 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1076 ewrt = _mm_mul_ps(r10,ewtabscale);
1077 ewitab = _mm_cvttps_epi32(ewrt);
1078 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1079 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1080 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1082 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1083 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1085 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1089 fscal = _mm_and_ps(fscal,cutoff_mask);
1091 /* Calculate temporary vectorial force */
1092 tx = _mm_mul_ps(fscal,dx10);
1093 ty = _mm_mul_ps(fscal,dy10);
1094 tz = _mm_mul_ps(fscal,dz10);
1096 /* Update vectorial force */
1097 fix1 = _mm_add_ps(fix1,tx);
1098 fiy1 = _mm_add_ps(fiy1,ty);
1099 fiz1 = _mm_add_ps(fiz1,tz);
1101 fjx0 = _mm_add_ps(fjx0,tx);
1102 fjy0 = _mm_add_ps(fjy0,ty);
1103 fjz0 = _mm_add_ps(fjz0,tz);
1107 /**************************
1108 * CALCULATE INTERACTIONS *
1109 **************************/
1111 if (gmx_mm_any_lt(rsq20,rcutoff2))
1114 r20 = _mm_mul_ps(rsq20,rinv20);
1116 /* Compute parameters for interactions between i and j atoms */
1117 qq20 = _mm_mul_ps(iq2,jq0);
1119 /* EWALD ELECTROSTATICS */
1121 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1122 ewrt = _mm_mul_ps(r20,ewtabscale);
1123 ewitab = _mm_cvttps_epi32(ewrt);
1124 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1125 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1126 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1128 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1129 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1131 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1135 fscal = _mm_and_ps(fscal,cutoff_mask);
1137 /* Calculate temporary vectorial force */
1138 tx = _mm_mul_ps(fscal,dx20);
1139 ty = _mm_mul_ps(fscal,dy20);
1140 tz = _mm_mul_ps(fscal,dz20);
1142 /* Update vectorial force */
1143 fix2 = _mm_add_ps(fix2,tx);
1144 fiy2 = _mm_add_ps(fiy2,ty);
1145 fiz2 = _mm_add_ps(fiz2,tz);
1147 fjx0 = _mm_add_ps(fjx0,tx);
1148 fjy0 = _mm_add_ps(fjy0,ty);
1149 fjz0 = _mm_add_ps(fjz0,tz);
1153 /**************************
1154 * CALCULATE INTERACTIONS *
1155 **************************/
1157 if (gmx_mm_any_lt(rsq30,rcutoff2))
1160 r30 = _mm_mul_ps(rsq30,rinv30);
1162 /* Compute parameters for interactions between i and j atoms */
1163 qq30 = _mm_mul_ps(iq3,jq0);
1165 /* EWALD ELECTROSTATICS */
1167 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1168 ewrt = _mm_mul_ps(r30,ewtabscale);
1169 ewitab = _mm_cvttps_epi32(ewrt);
1170 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1171 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1172 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1174 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1175 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1177 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
1181 fscal = _mm_and_ps(fscal,cutoff_mask);
1183 /* Calculate temporary vectorial force */
1184 tx = _mm_mul_ps(fscal,dx30);
1185 ty = _mm_mul_ps(fscal,dy30);
1186 tz = _mm_mul_ps(fscal,dz30);
1188 /* Update vectorial force */
1189 fix3 = _mm_add_ps(fix3,tx);
1190 fiy3 = _mm_add_ps(fiy3,ty);
1191 fiz3 = _mm_add_ps(fiz3,tz);
1193 fjx0 = _mm_add_ps(fjx0,tx);
1194 fjy0 = _mm_add_ps(fjy0,ty);
1195 fjz0 = _mm_add_ps(fjz0,tz);
1199 fjptrA = f+j_coord_offsetA;
1200 fjptrB = f+j_coord_offsetB;
1201 fjptrC = f+j_coord_offsetC;
1202 fjptrD = f+j_coord_offsetD;
1204 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1206 /* Inner loop uses 147 flops */
1209 if(jidx<j_index_end)
1212 /* Get j neighbor index, and coordinate index */
1213 jnrlistA = jjnr[jidx];
1214 jnrlistB = jjnr[jidx+1];
1215 jnrlistC = jjnr[jidx+2];
1216 jnrlistD = jjnr[jidx+3];
1217 /* Sign of each element will be negative for non-real atoms.
1218 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1219 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1221 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1222 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1223 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1224 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1225 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1226 j_coord_offsetA = DIM*jnrA;
1227 j_coord_offsetB = DIM*jnrB;
1228 j_coord_offsetC = DIM*jnrC;
1229 j_coord_offsetD = DIM*jnrD;
1231 /* load j atom coordinates */
1232 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1233 x+j_coord_offsetC,x+j_coord_offsetD,
1236 /* Calculate displacement vector */
1237 dx00 = _mm_sub_ps(ix0,jx0);
1238 dy00 = _mm_sub_ps(iy0,jy0);
1239 dz00 = _mm_sub_ps(iz0,jz0);
1240 dx10 = _mm_sub_ps(ix1,jx0);
1241 dy10 = _mm_sub_ps(iy1,jy0);
1242 dz10 = _mm_sub_ps(iz1,jz0);
1243 dx20 = _mm_sub_ps(ix2,jx0);
1244 dy20 = _mm_sub_ps(iy2,jy0);
1245 dz20 = _mm_sub_ps(iz2,jz0);
1246 dx30 = _mm_sub_ps(ix3,jx0);
1247 dy30 = _mm_sub_ps(iy3,jy0);
1248 dz30 = _mm_sub_ps(iz3,jz0);
1250 /* Calculate squared distance and things based on it */
1251 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1252 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1253 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1254 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1256 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1257 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1258 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1260 rinvsq00 = gmx_mm_inv_ps(rsq00);
1261 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1262 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1263 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
1265 /* Load parameters for j particles */
1266 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1267 charge+jnrC+0,charge+jnrD+0);
1268 vdwjidx0A = 2*vdwtype[jnrA+0];
1269 vdwjidx0B = 2*vdwtype[jnrB+0];
1270 vdwjidx0C = 2*vdwtype[jnrC+0];
1271 vdwjidx0D = 2*vdwtype[jnrD+0];
1273 fjx0 = _mm_setzero_ps();
1274 fjy0 = _mm_setzero_ps();
1275 fjz0 = _mm_setzero_ps();
1277 /**************************
1278 * CALCULATE INTERACTIONS *
1279 **************************/
1281 if (gmx_mm_any_lt(rsq00,rcutoff2))
1284 /* Compute parameters for interactions between i and j atoms */
1285 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1286 vdwparam+vdwioffset0+vdwjidx0B,
1287 vdwparam+vdwioffset0+vdwjidx0C,
1288 vdwparam+vdwioffset0+vdwjidx0D,
1291 /* LENNARD-JONES DISPERSION/REPULSION */
1293 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1294 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1296 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1300 fscal = _mm_and_ps(fscal,cutoff_mask);
1302 fscal = _mm_andnot_ps(dummy_mask,fscal);
1304 /* Calculate temporary vectorial force */
1305 tx = _mm_mul_ps(fscal,dx00);
1306 ty = _mm_mul_ps(fscal,dy00);
1307 tz = _mm_mul_ps(fscal,dz00);
1309 /* Update vectorial force */
1310 fix0 = _mm_add_ps(fix0,tx);
1311 fiy0 = _mm_add_ps(fiy0,ty);
1312 fiz0 = _mm_add_ps(fiz0,tz);
1314 fjx0 = _mm_add_ps(fjx0,tx);
1315 fjy0 = _mm_add_ps(fjy0,ty);
1316 fjz0 = _mm_add_ps(fjz0,tz);
1320 /**************************
1321 * CALCULATE INTERACTIONS *
1322 **************************/
1324 if (gmx_mm_any_lt(rsq10,rcutoff2))
1327 r10 = _mm_mul_ps(rsq10,rinv10);
1328 r10 = _mm_andnot_ps(dummy_mask,r10);
1330 /* Compute parameters for interactions between i and j atoms */
1331 qq10 = _mm_mul_ps(iq1,jq0);
1333 /* EWALD ELECTROSTATICS */
1335 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1336 ewrt = _mm_mul_ps(r10,ewtabscale);
1337 ewitab = _mm_cvttps_epi32(ewrt);
1338 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1339 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1340 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1342 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1343 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1345 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1349 fscal = _mm_and_ps(fscal,cutoff_mask);
1351 fscal = _mm_andnot_ps(dummy_mask,fscal);
1353 /* Calculate temporary vectorial force */
1354 tx = _mm_mul_ps(fscal,dx10);
1355 ty = _mm_mul_ps(fscal,dy10);
1356 tz = _mm_mul_ps(fscal,dz10);
1358 /* Update vectorial force */
1359 fix1 = _mm_add_ps(fix1,tx);
1360 fiy1 = _mm_add_ps(fiy1,ty);
1361 fiz1 = _mm_add_ps(fiz1,tz);
1363 fjx0 = _mm_add_ps(fjx0,tx);
1364 fjy0 = _mm_add_ps(fjy0,ty);
1365 fjz0 = _mm_add_ps(fjz0,tz);
1369 /**************************
1370 * CALCULATE INTERACTIONS *
1371 **************************/
1373 if (gmx_mm_any_lt(rsq20,rcutoff2))
1376 r20 = _mm_mul_ps(rsq20,rinv20);
1377 r20 = _mm_andnot_ps(dummy_mask,r20);
1379 /* Compute parameters for interactions between i and j atoms */
1380 qq20 = _mm_mul_ps(iq2,jq0);
1382 /* EWALD ELECTROSTATICS */
1384 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1385 ewrt = _mm_mul_ps(r20,ewtabscale);
1386 ewitab = _mm_cvttps_epi32(ewrt);
1387 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1388 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1389 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1391 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1392 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1394 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1398 fscal = _mm_and_ps(fscal,cutoff_mask);
1400 fscal = _mm_andnot_ps(dummy_mask,fscal);
1402 /* Calculate temporary vectorial force */
1403 tx = _mm_mul_ps(fscal,dx20);
1404 ty = _mm_mul_ps(fscal,dy20);
1405 tz = _mm_mul_ps(fscal,dz20);
1407 /* Update vectorial force */
1408 fix2 = _mm_add_ps(fix2,tx);
1409 fiy2 = _mm_add_ps(fiy2,ty);
1410 fiz2 = _mm_add_ps(fiz2,tz);
1412 fjx0 = _mm_add_ps(fjx0,tx);
1413 fjy0 = _mm_add_ps(fjy0,ty);
1414 fjz0 = _mm_add_ps(fjz0,tz);
1418 /**************************
1419 * CALCULATE INTERACTIONS *
1420 **************************/
1422 if (gmx_mm_any_lt(rsq30,rcutoff2))
1425 r30 = _mm_mul_ps(rsq30,rinv30);
1426 r30 = _mm_andnot_ps(dummy_mask,r30);
1428 /* Compute parameters for interactions between i and j atoms */
1429 qq30 = _mm_mul_ps(iq3,jq0);
1431 /* EWALD ELECTROSTATICS */
1433 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1434 ewrt = _mm_mul_ps(r30,ewtabscale);
1435 ewitab = _mm_cvttps_epi32(ewrt);
1436 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1437 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1438 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1440 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1441 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1443 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
1447 fscal = _mm_and_ps(fscal,cutoff_mask);
1449 fscal = _mm_andnot_ps(dummy_mask,fscal);
1451 /* Calculate temporary vectorial force */
1452 tx = _mm_mul_ps(fscal,dx30);
1453 ty = _mm_mul_ps(fscal,dy30);
1454 tz = _mm_mul_ps(fscal,dz30);
1456 /* Update vectorial force */
1457 fix3 = _mm_add_ps(fix3,tx);
1458 fiy3 = _mm_add_ps(fiy3,ty);
1459 fiz3 = _mm_add_ps(fiz3,tz);
1461 fjx0 = _mm_add_ps(fjx0,tx);
1462 fjy0 = _mm_add_ps(fjy0,ty);
1463 fjz0 = _mm_add_ps(fjz0,tz);
1467 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1468 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1469 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1470 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1472 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1474 /* Inner loop uses 150 flops */
1477 /* End of innermost loop */
1479 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1480 f+i_coord_offset,fshift+i_shift_offset);
1482 /* Increment number of inner iterations */
1483 inneriter += j_index_end - j_index_start;
1485 /* Outer loop uses 24 flops */
1488 /* Increment number of outer iterations */
1491 /* Update outer/inner flops */
1493 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*150);