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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse2_single.h"
48 #include "kernelutil_x86_sse2_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_VF_sse2_single
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LJEwald
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_VF_sse2_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
90 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
91 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
92 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
93 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
94 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
97 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
100 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
101 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
105 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
107 __m128 one_half = _mm_set1_ps(0.5);
108 __m128 minus_one = _mm_set1_ps(-1.0);
110 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
112 __m128 dummy_mask,cutoff_mask;
113 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
114 __m128 one = _mm_set1_ps(1.0);
115 __m128 two = _mm_set1_ps(2.0);
121 jindex = nlist->jindex;
123 shiftidx = nlist->shift;
125 shiftvec = fr->shift_vec[0];
126 fshift = fr->fshift[0];
127 facel = _mm_set1_ps(fr->epsfac);
128 charge = mdatoms->chargeA;
129 nvdwtype = fr->ntype;
131 vdwtype = mdatoms->typeA;
132 vdwgridparam = fr->ljpme_c6grid;
133 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
134 ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
135 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
137 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
138 ewtab = fr->ic->tabq_coul_FDV0;
139 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
140 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
142 /* Setup water-specific parameters */
143 inr = nlist->iinr[0];
144 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
145 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
146 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
147 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
149 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
150 rcutoff_scalar = fr->rcoulomb;
151 rcutoff = _mm_set1_ps(rcutoff_scalar);
152 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
154 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
155 rvdw = _mm_set1_ps(fr->rvdw);
157 /* Avoid stupid compiler warnings */
158 jnrA = jnrB = jnrC = jnrD = 0;
167 for(iidx=0;iidx<4*DIM;iidx++)
172 /* Start outer loop over neighborlists */
173 for(iidx=0; iidx<nri; iidx++)
175 /* Load shift vector for this list */
176 i_shift_offset = DIM*shiftidx[iidx];
178 /* Load limits for loop over neighbors */
179 j_index_start = jindex[iidx];
180 j_index_end = jindex[iidx+1];
182 /* Get outer coordinate index */
184 i_coord_offset = DIM*inr;
186 /* Load i particle coords and add shift vector */
187 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
188 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
190 fix0 = _mm_setzero_ps();
191 fiy0 = _mm_setzero_ps();
192 fiz0 = _mm_setzero_ps();
193 fix1 = _mm_setzero_ps();
194 fiy1 = _mm_setzero_ps();
195 fiz1 = _mm_setzero_ps();
196 fix2 = _mm_setzero_ps();
197 fiy2 = _mm_setzero_ps();
198 fiz2 = _mm_setzero_ps();
200 /* Reset potential sums */
201 velecsum = _mm_setzero_ps();
202 vvdwsum = _mm_setzero_ps();
204 /* Start inner kernel loop */
205 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
208 /* Get j neighbor index, and coordinate index */
213 j_coord_offsetA = DIM*jnrA;
214 j_coord_offsetB = DIM*jnrB;
215 j_coord_offsetC = DIM*jnrC;
216 j_coord_offsetD = DIM*jnrD;
218 /* load j atom coordinates */
219 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
220 x+j_coord_offsetC,x+j_coord_offsetD,
223 /* Calculate displacement vector */
224 dx00 = _mm_sub_ps(ix0,jx0);
225 dy00 = _mm_sub_ps(iy0,jy0);
226 dz00 = _mm_sub_ps(iz0,jz0);
227 dx10 = _mm_sub_ps(ix1,jx0);
228 dy10 = _mm_sub_ps(iy1,jy0);
229 dz10 = _mm_sub_ps(iz1,jz0);
230 dx20 = _mm_sub_ps(ix2,jx0);
231 dy20 = _mm_sub_ps(iy2,jy0);
232 dz20 = _mm_sub_ps(iz2,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);
239 rinv00 = gmx_mm_invsqrt_ps(rsq00);
240 rinv10 = gmx_mm_invsqrt_ps(rsq10);
241 rinv20 = gmx_mm_invsqrt_ps(rsq20);
243 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
244 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
245 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
247 /* Load parameters for j particles */
248 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
249 charge+jnrC+0,charge+jnrD+0);
250 vdwjidx0A = 2*vdwtype[jnrA+0];
251 vdwjidx0B = 2*vdwtype[jnrB+0];
252 vdwjidx0C = 2*vdwtype[jnrC+0];
253 vdwjidx0D = 2*vdwtype[jnrD+0];
255 fjx0 = _mm_setzero_ps();
256 fjy0 = _mm_setzero_ps();
257 fjz0 = _mm_setzero_ps();
259 /**************************
260 * CALCULATE INTERACTIONS *
261 **************************/
263 if (gmx_mm_any_lt(rsq00,rcutoff2))
266 r00 = _mm_mul_ps(rsq00,rinv00);
268 /* Compute parameters for interactions between i and j atoms */
269 qq00 = _mm_mul_ps(iq0,jq0);
270 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
271 vdwparam+vdwioffset0+vdwjidx0B,
272 vdwparam+vdwioffset0+vdwjidx0C,
273 vdwparam+vdwioffset0+vdwjidx0D,
275 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
276 vdwgridparam+vdwioffset0+vdwjidx0B,
277 vdwgridparam+vdwioffset0+vdwjidx0C,
278 vdwgridparam+vdwioffset0+vdwjidx0D);
280 /* EWALD ELECTROSTATICS */
282 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
283 ewrt = _mm_mul_ps(r00,ewtabscale);
284 ewitab = _mm_cvttps_epi32(ewrt);
285 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
286 ewitab = _mm_slli_epi32(ewitab,2);
287 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
288 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
289 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
290 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
291 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
292 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
293 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
294 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec));
295 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
297 /* Analytical LJ-PME */
298 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
299 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
300 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
301 exponent = gmx_simd_exp_r(ewcljrsq);
302 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
303 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
304 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
305 vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix);
306 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
307 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) ,
308 _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));
309 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
310 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);
312 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
314 /* Update potential sum for this i atom from the interaction with this j atom. */
315 velec = _mm_and_ps(velec,cutoff_mask);
316 velecsum = _mm_add_ps(velecsum,velec);
317 vvdw = _mm_and_ps(vvdw,cutoff_mask);
318 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
320 fscal = _mm_add_ps(felec,fvdw);
322 fscal = _mm_and_ps(fscal,cutoff_mask);
324 /* Calculate temporary vectorial force */
325 tx = _mm_mul_ps(fscal,dx00);
326 ty = _mm_mul_ps(fscal,dy00);
327 tz = _mm_mul_ps(fscal,dz00);
329 /* Update vectorial force */
330 fix0 = _mm_add_ps(fix0,tx);
331 fiy0 = _mm_add_ps(fiy0,ty);
332 fiz0 = _mm_add_ps(fiz0,tz);
334 fjx0 = _mm_add_ps(fjx0,tx);
335 fjy0 = _mm_add_ps(fjy0,ty);
336 fjz0 = _mm_add_ps(fjz0,tz);
340 /**************************
341 * CALCULATE INTERACTIONS *
342 **************************/
344 if (gmx_mm_any_lt(rsq10,rcutoff2))
347 r10 = _mm_mul_ps(rsq10,rinv10);
349 /* Compute parameters for interactions between i and j atoms */
350 qq10 = _mm_mul_ps(iq1,jq0);
352 /* EWALD ELECTROSTATICS */
354 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
355 ewrt = _mm_mul_ps(r10,ewtabscale);
356 ewitab = _mm_cvttps_epi32(ewrt);
357 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
358 ewitab = _mm_slli_epi32(ewitab,2);
359 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
360 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
361 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
362 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
363 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
364 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
365 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
366 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec));
367 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
369 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
371 /* Update potential sum for this i atom from the interaction with this j atom. */
372 velec = _mm_and_ps(velec,cutoff_mask);
373 velecsum = _mm_add_ps(velecsum,velec);
377 fscal = _mm_and_ps(fscal,cutoff_mask);
379 /* Calculate temporary vectorial force */
380 tx = _mm_mul_ps(fscal,dx10);
381 ty = _mm_mul_ps(fscal,dy10);
382 tz = _mm_mul_ps(fscal,dz10);
384 /* Update vectorial force */
385 fix1 = _mm_add_ps(fix1,tx);
386 fiy1 = _mm_add_ps(fiy1,ty);
387 fiz1 = _mm_add_ps(fiz1,tz);
389 fjx0 = _mm_add_ps(fjx0,tx);
390 fjy0 = _mm_add_ps(fjy0,ty);
391 fjz0 = _mm_add_ps(fjz0,tz);
395 /**************************
396 * CALCULATE INTERACTIONS *
397 **************************/
399 if (gmx_mm_any_lt(rsq20,rcutoff2))
402 r20 = _mm_mul_ps(rsq20,rinv20);
404 /* Compute parameters for interactions between i and j atoms */
405 qq20 = _mm_mul_ps(iq2,jq0);
407 /* EWALD ELECTROSTATICS */
409 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
410 ewrt = _mm_mul_ps(r20,ewtabscale);
411 ewitab = _mm_cvttps_epi32(ewrt);
412 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
413 ewitab = _mm_slli_epi32(ewitab,2);
414 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
415 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
416 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
417 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
418 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
419 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
420 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
421 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec));
422 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
424 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
426 /* Update potential sum for this i atom from the interaction with this j atom. */
427 velec = _mm_and_ps(velec,cutoff_mask);
428 velecsum = _mm_add_ps(velecsum,velec);
432 fscal = _mm_and_ps(fscal,cutoff_mask);
434 /* Calculate temporary vectorial force */
435 tx = _mm_mul_ps(fscal,dx20);
436 ty = _mm_mul_ps(fscal,dy20);
437 tz = _mm_mul_ps(fscal,dz20);
439 /* Update vectorial force */
440 fix2 = _mm_add_ps(fix2,tx);
441 fiy2 = _mm_add_ps(fiy2,ty);
442 fiz2 = _mm_add_ps(fiz2,tz);
444 fjx0 = _mm_add_ps(fjx0,tx);
445 fjy0 = _mm_add_ps(fjy0,ty);
446 fjz0 = _mm_add_ps(fjz0,tz);
450 fjptrA = f+j_coord_offsetA;
451 fjptrB = f+j_coord_offsetB;
452 fjptrC = f+j_coord_offsetC;
453 fjptrD = f+j_coord_offsetD;
455 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
457 /* Inner loop uses 174 flops */
463 /* Get j neighbor index, and coordinate index */
464 jnrlistA = jjnr[jidx];
465 jnrlistB = jjnr[jidx+1];
466 jnrlistC = jjnr[jidx+2];
467 jnrlistD = jjnr[jidx+3];
468 /* Sign of each element will be negative for non-real atoms.
469 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
470 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
472 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
473 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
474 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
475 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
476 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
477 j_coord_offsetA = DIM*jnrA;
478 j_coord_offsetB = DIM*jnrB;
479 j_coord_offsetC = DIM*jnrC;
480 j_coord_offsetD = DIM*jnrD;
482 /* load j atom coordinates */
483 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
484 x+j_coord_offsetC,x+j_coord_offsetD,
487 /* Calculate displacement vector */
488 dx00 = _mm_sub_ps(ix0,jx0);
489 dy00 = _mm_sub_ps(iy0,jy0);
490 dz00 = _mm_sub_ps(iz0,jz0);
491 dx10 = _mm_sub_ps(ix1,jx0);
492 dy10 = _mm_sub_ps(iy1,jy0);
493 dz10 = _mm_sub_ps(iz1,jz0);
494 dx20 = _mm_sub_ps(ix2,jx0);
495 dy20 = _mm_sub_ps(iy2,jy0);
496 dz20 = _mm_sub_ps(iz2,jz0);
498 /* Calculate squared distance and things based on it */
499 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
500 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
501 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
503 rinv00 = gmx_mm_invsqrt_ps(rsq00);
504 rinv10 = gmx_mm_invsqrt_ps(rsq10);
505 rinv20 = gmx_mm_invsqrt_ps(rsq20);
507 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
508 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
509 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
511 /* Load parameters for j particles */
512 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
513 charge+jnrC+0,charge+jnrD+0);
514 vdwjidx0A = 2*vdwtype[jnrA+0];
515 vdwjidx0B = 2*vdwtype[jnrB+0];
516 vdwjidx0C = 2*vdwtype[jnrC+0];
517 vdwjidx0D = 2*vdwtype[jnrD+0];
519 fjx0 = _mm_setzero_ps();
520 fjy0 = _mm_setzero_ps();
521 fjz0 = _mm_setzero_ps();
523 /**************************
524 * CALCULATE INTERACTIONS *
525 **************************/
527 if (gmx_mm_any_lt(rsq00,rcutoff2))
530 r00 = _mm_mul_ps(rsq00,rinv00);
531 r00 = _mm_andnot_ps(dummy_mask,r00);
533 /* Compute parameters for interactions between i and j atoms */
534 qq00 = _mm_mul_ps(iq0,jq0);
535 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
536 vdwparam+vdwioffset0+vdwjidx0B,
537 vdwparam+vdwioffset0+vdwjidx0C,
538 vdwparam+vdwioffset0+vdwjidx0D,
540 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
541 vdwgridparam+vdwioffset0+vdwjidx0B,
542 vdwgridparam+vdwioffset0+vdwjidx0C,
543 vdwgridparam+vdwioffset0+vdwjidx0D);
545 /* EWALD ELECTROSTATICS */
547 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
548 ewrt = _mm_mul_ps(r00,ewtabscale);
549 ewitab = _mm_cvttps_epi32(ewrt);
550 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
551 ewitab = _mm_slli_epi32(ewitab,2);
552 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
553 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
554 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
555 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
556 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
557 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
558 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
559 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec));
560 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
562 /* Analytical LJ-PME */
563 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
564 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
565 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
566 exponent = gmx_simd_exp_r(ewcljrsq);
567 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
568 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
569 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
570 vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),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_add_ps(_mm_mul_ps(c6_00,sh_vdw_invrcut6),_mm_mul_ps(c6grid_00,sh_lj_ewald))),one_sixth));
574 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
575 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);
577 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
579 /* Update potential sum for this i atom from the interaction with this j atom. */
580 velec = _mm_and_ps(velec,cutoff_mask);
581 velec = _mm_andnot_ps(dummy_mask,velec);
582 velecsum = _mm_add_ps(velecsum,velec);
583 vvdw = _mm_and_ps(vvdw,cutoff_mask);
584 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
585 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
587 fscal = _mm_add_ps(felec,fvdw);
589 fscal = _mm_and_ps(fscal,cutoff_mask);
591 fscal = _mm_andnot_ps(dummy_mask,fscal);
593 /* Calculate temporary vectorial force */
594 tx = _mm_mul_ps(fscal,dx00);
595 ty = _mm_mul_ps(fscal,dy00);
596 tz = _mm_mul_ps(fscal,dz00);
598 /* Update vectorial force */
599 fix0 = _mm_add_ps(fix0,tx);
600 fiy0 = _mm_add_ps(fiy0,ty);
601 fiz0 = _mm_add_ps(fiz0,tz);
603 fjx0 = _mm_add_ps(fjx0,tx);
604 fjy0 = _mm_add_ps(fjy0,ty);
605 fjz0 = _mm_add_ps(fjz0,tz);
609 /**************************
610 * CALCULATE INTERACTIONS *
611 **************************/
613 if (gmx_mm_any_lt(rsq10,rcutoff2))
616 r10 = _mm_mul_ps(rsq10,rinv10);
617 r10 = _mm_andnot_ps(dummy_mask,r10);
619 /* Compute parameters for interactions between i and j atoms */
620 qq10 = _mm_mul_ps(iq1,jq0);
622 /* EWALD ELECTROSTATICS */
624 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
625 ewrt = _mm_mul_ps(r10,ewtabscale);
626 ewitab = _mm_cvttps_epi32(ewrt);
627 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
628 ewitab = _mm_slli_epi32(ewitab,2);
629 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
630 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
631 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
632 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
633 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
634 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
635 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
636 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec));
637 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
639 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
641 /* Update potential sum for this i atom from the interaction with this j atom. */
642 velec = _mm_and_ps(velec,cutoff_mask);
643 velec = _mm_andnot_ps(dummy_mask,velec);
644 velecsum = _mm_add_ps(velecsum,velec);
648 fscal = _mm_and_ps(fscal,cutoff_mask);
650 fscal = _mm_andnot_ps(dummy_mask,fscal);
652 /* Calculate temporary vectorial force */
653 tx = _mm_mul_ps(fscal,dx10);
654 ty = _mm_mul_ps(fscal,dy10);
655 tz = _mm_mul_ps(fscal,dz10);
657 /* Update vectorial force */
658 fix1 = _mm_add_ps(fix1,tx);
659 fiy1 = _mm_add_ps(fiy1,ty);
660 fiz1 = _mm_add_ps(fiz1,tz);
662 fjx0 = _mm_add_ps(fjx0,tx);
663 fjy0 = _mm_add_ps(fjy0,ty);
664 fjz0 = _mm_add_ps(fjz0,tz);
668 /**************************
669 * CALCULATE INTERACTIONS *
670 **************************/
672 if (gmx_mm_any_lt(rsq20,rcutoff2))
675 r20 = _mm_mul_ps(rsq20,rinv20);
676 r20 = _mm_andnot_ps(dummy_mask,r20);
678 /* Compute parameters for interactions between i and j atoms */
679 qq20 = _mm_mul_ps(iq2,jq0);
681 /* EWALD ELECTROSTATICS */
683 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
684 ewrt = _mm_mul_ps(r20,ewtabscale);
685 ewitab = _mm_cvttps_epi32(ewrt);
686 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
687 ewitab = _mm_slli_epi32(ewitab,2);
688 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
689 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
690 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
691 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
692 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
693 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
694 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
695 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec));
696 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
698 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
700 /* Update potential sum for this i atom from the interaction with this j atom. */
701 velec = _mm_and_ps(velec,cutoff_mask);
702 velec = _mm_andnot_ps(dummy_mask,velec);
703 velecsum = _mm_add_ps(velecsum,velec);
707 fscal = _mm_and_ps(fscal,cutoff_mask);
709 fscal = _mm_andnot_ps(dummy_mask,fscal);
711 /* Calculate temporary vectorial force */
712 tx = _mm_mul_ps(fscal,dx20);
713 ty = _mm_mul_ps(fscal,dy20);
714 tz = _mm_mul_ps(fscal,dz20);
716 /* Update vectorial force */
717 fix2 = _mm_add_ps(fix2,tx);
718 fiy2 = _mm_add_ps(fiy2,ty);
719 fiz2 = _mm_add_ps(fiz2,tz);
721 fjx0 = _mm_add_ps(fjx0,tx);
722 fjy0 = _mm_add_ps(fjy0,ty);
723 fjz0 = _mm_add_ps(fjz0,tz);
727 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
728 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
729 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
730 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
732 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
734 /* Inner loop uses 177 flops */
737 /* End of innermost loop */
739 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
740 f+i_coord_offset,fshift+i_shift_offset);
743 /* Update potential energies */
744 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
745 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
747 /* Increment number of inner iterations */
748 inneriter += j_index_end - j_index_start;
750 /* Outer loop uses 20 flops */
753 /* Increment number of outer iterations */
756 /* Update outer/inner flops */
758 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*177);
761 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_F_sse2_single
762 * Electrostatics interaction: Ewald
763 * VdW interaction: LJEwald
764 * Geometry: Water3-Particle
765 * Calculate force/pot: Force
768 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_F_sse2_single
769 (t_nblist * gmx_restrict nlist,
770 rvec * gmx_restrict xx,
771 rvec * gmx_restrict ff,
772 t_forcerec * gmx_restrict fr,
773 t_mdatoms * gmx_restrict mdatoms,
774 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
775 t_nrnb * gmx_restrict nrnb)
777 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
778 * just 0 for non-waters.
779 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
780 * jnr indices corresponding to data put in the four positions in the SIMD register.
782 int i_shift_offset,i_coord_offset,outeriter,inneriter;
783 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
784 int jnrA,jnrB,jnrC,jnrD;
785 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
786 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
787 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
789 real *shiftvec,*fshift,*x,*f;
790 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
792 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
794 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
796 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
798 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
799 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
800 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
801 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
802 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
803 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
804 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
807 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
810 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
811 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
815 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
817 __m128 one_half = _mm_set1_ps(0.5);
818 __m128 minus_one = _mm_set1_ps(-1.0);
820 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
822 __m128 dummy_mask,cutoff_mask;
823 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
824 __m128 one = _mm_set1_ps(1.0);
825 __m128 two = _mm_set1_ps(2.0);
831 jindex = nlist->jindex;
833 shiftidx = nlist->shift;
835 shiftvec = fr->shift_vec[0];
836 fshift = fr->fshift[0];
837 facel = _mm_set1_ps(fr->epsfac);
838 charge = mdatoms->chargeA;
839 nvdwtype = fr->ntype;
841 vdwtype = mdatoms->typeA;
842 vdwgridparam = fr->ljpme_c6grid;
843 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
844 ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
845 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
847 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
848 ewtab = fr->ic->tabq_coul_F;
849 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
850 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
852 /* Setup water-specific parameters */
853 inr = nlist->iinr[0];
854 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
855 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
856 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
857 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
859 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
860 rcutoff_scalar = fr->rcoulomb;
861 rcutoff = _mm_set1_ps(rcutoff_scalar);
862 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
864 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
865 rvdw = _mm_set1_ps(fr->rvdw);
867 /* Avoid stupid compiler warnings */
868 jnrA = jnrB = jnrC = jnrD = 0;
877 for(iidx=0;iidx<4*DIM;iidx++)
882 /* Start outer loop over neighborlists */
883 for(iidx=0; iidx<nri; iidx++)
885 /* Load shift vector for this list */
886 i_shift_offset = DIM*shiftidx[iidx];
888 /* Load limits for loop over neighbors */
889 j_index_start = jindex[iidx];
890 j_index_end = jindex[iidx+1];
892 /* Get outer coordinate index */
894 i_coord_offset = DIM*inr;
896 /* Load i particle coords and add shift vector */
897 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
898 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
900 fix0 = _mm_setzero_ps();
901 fiy0 = _mm_setzero_ps();
902 fiz0 = _mm_setzero_ps();
903 fix1 = _mm_setzero_ps();
904 fiy1 = _mm_setzero_ps();
905 fiz1 = _mm_setzero_ps();
906 fix2 = _mm_setzero_ps();
907 fiy2 = _mm_setzero_ps();
908 fiz2 = _mm_setzero_ps();
910 /* Start inner kernel loop */
911 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
914 /* Get j neighbor index, and coordinate index */
919 j_coord_offsetA = DIM*jnrA;
920 j_coord_offsetB = DIM*jnrB;
921 j_coord_offsetC = DIM*jnrC;
922 j_coord_offsetD = DIM*jnrD;
924 /* load j atom coordinates */
925 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
926 x+j_coord_offsetC,x+j_coord_offsetD,
929 /* Calculate displacement vector */
930 dx00 = _mm_sub_ps(ix0,jx0);
931 dy00 = _mm_sub_ps(iy0,jy0);
932 dz00 = _mm_sub_ps(iz0,jz0);
933 dx10 = _mm_sub_ps(ix1,jx0);
934 dy10 = _mm_sub_ps(iy1,jy0);
935 dz10 = _mm_sub_ps(iz1,jz0);
936 dx20 = _mm_sub_ps(ix2,jx0);
937 dy20 = _mm_sub_ps(iy2,jy0);
938 dz20 = _mm_sub_ps(iz2,jz0);
940 /* Calculate squared distance and things based on it */
941 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
942 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
943 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
945 rinv00 = gmx_mm_invsqrt_ps(rsq00);
946 rinv10 = gmx_mm_invsqrt_ps(rsq10);
947 rinv20 = gmx_mm_invsqrt_ps(rsq20);
949 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
950 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
951 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
953 /* Load parameters for j particles */
954 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
955 charge+jnrC+0,charge+jnrD+0);
956 vdwjidx0A = 2*vdwtype[jnrA+0];
957 vdwjidx0B = 2*vdwtype[jnrB+0];
958 vdwjidx0C = 2*vdwtype[jnrC+0];
959 vdwjidx0D = 2*vdwtype[jnrD+0];
961 fjx0 = _mm_setzero_ps();
962 fjy0 = _mm_setzero_ps();
963 fjz0 = _mm_setzero_ps();
965 /**************************
966 * CALCULATE INTERACTIONS *
967 **************************/
969 if (gmx_mm_any_lt(rsq00,rcutoff2))
972 r00 = _mm_mul_ps(rsq00,rinv00);
974 /* Compute parameters for interactions between i and j atoms */
975 qq00 = _mm_mul_ps(iq0,jq0);
976 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
977 vdwparam+vdwioffset0+vdwjidx0B,
978 vdwparam+vdwioffset0+vdwjidx0C,
979 vdwparam+vdwioffset0+vdwjidx0D,
981 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
982 vdwgridparam+vdwioffset0+vdwjidx0B,
983 vdwgridparam+vdwioffset0+vdwjidx0C,
984 vdwgridparam+vdwioffset0+vdwjidx0D);
986 /* EWALD ELECTROSTATICS */
988 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
989 ewrt = _mm_mul_ps(r00,ewtabscale);
990 ewitab = _mm_cvttps_epi32(ewrt);
991 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
992 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
993 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
995 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
996 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
998 /* Analytical LJ-PME */
999 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1000 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
1001 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
1002 exponent = gmx_simd_exp_r(ewcljrsq);
1003 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1004 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
1005 /* f6A = 6 * C6grid * (1 - poly) */
1006 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
1007 /* f6B = C6grid * exponent * beta^6 */
1008 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
1009 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1010 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);
1012 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1014 fscal = _mm_add_ps(felec,fvdw);
1016 fscal = _mm_and_ps(fscal,cutoff_mask);
1018 /* Calculate temporary vectorial force */
1019 tx = _mm_mul_ps(fscal,dx00);
1020 ty = _mm_mul_ps(fscal,dy00);
1021 tz = _mm_mul_ps(fscal,dz00);
1023 /* Update vectorial force */
1024 fix0 = _mm_add_ps(fix0,tx);
1025 fiy0 = _mm_add_ps(fiy0,ty);
1026 fiz0 = _mm_add_ps(fiz0,tz);
1028 fjx0 = _mm_add_ps(fjx0,tx);
1029 fjy0 = _mm_add_ps(fjy0,ty);
1030 fjz0 = _mm_add_ps(fjz0,tz);
1034 /**************************
1035 * CALCULATE INTERACTIONS *
1036 **************************/
1038 if (gmx_mm_any_lt(rsq10,rcutoff2))
1041 r10 = _mm_mul_ps(rsq10,rinv10);
1043 /* Compute parameters for interactions between i and j atoms */
1044 qq10 = _mm_mul_ps(iq1,jq0);
1046 /* EWALD ELECTROSTATICS */
1048 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1049 ewrt = _mm_mul_ps(r10,ewtabscale);
1050 ewitab = _mm_cvttps_epi32(ewrt);
1051 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1052 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1053 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1055 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1056 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1058 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1062 fscal = _mm_and_ps(fscal,cutoff_mask);
1064 /* Calculate temporary vectorial force */
1065 tx = _mm_mul_ps(fscal,dx10);
1066 ty = _mm_mul_ps(fscal,dy10);
1067 tz = _mm_mul_ps(fscal,dz10);
1069 /* Update vectorial force */
1070 fix1 = _mm_add_ps(fix1,tx);
1071 fiy1 = _mm_add_ps(fiy1,ty);
1072 fiz1 = _mm_add_ps(fiz1,tz);
1074 fjx0 = _mm_add_ps(fjx0,tx);
1075 fjy0 = _mm_add_ps(fjy0,ty);
1076 fjz0 = _mm_add_ps(fjz0,tz);
1080 /**************************
1081 * CALCULATE INTERACTIONS *
1082 **************************/
1084 if (gmx_mm_any_lt(rsq20,rcutoff2))
1087 r20 = _mm_mul_ps(rsq20,rinv20);
1089 /* Compute parameters for interactions between i and j atoms */
1090 qq20 = _mm_mul_ps(iq2,jq0);
1092 /* EWALD ELECTROSTATICS */
1094 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1095 ewrt = _mm_mul_ps(r20,ewtabscale);
1096 ewitab = _mm_cvttps_epi32(ewrt);
1097 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1098 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1099 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1101 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1102 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1104 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1108 fscal = _mm_and_ps(fscal,cutoff_mask);
1110 /* Calculate temporary vectorial force */
1111 tx = _mm_mul_ps(fscal,dx20);
1112 ty = _mm_mul_ps(fscal,dy20);
1113 tz = _mm_mul_ps(fscal,dz20);
1115 /* Update vectorial force */
1116 fix2 = _mm_add_ps(fix2,tx);
1117 fiy2 = _mm_add_ps(fiy2,ty);
1118 fiz2 = _mm_add_ps(fiz2,tz);
1120 fjx0 = _mm_add_ps(fjx0,tx);
1121 fjy0 = _mm_add_ps(fjy0,ty);
1122 fjz0 = _mm_add_ps(fjz0,tz);
1126 fjptrA = f+j_coord_offsetA;
1127 fjptrB = f+j_coord_offsetB;
1128 fjptrC = f+j_coord_offsetC;
1129 fjptrD = f+j_coord_offsetD;
1131 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1133 /* Inner loop uses 140 flops */
1136 if(jidx<j_index_end)
1139 /* Get j neighbor index, and coordinate index */
1140 jnrlistA = jjnr[jidx];
1141 jnrlistB = jjnr[jidx+1];
1142 jnrlistC = jjnr[jidx+2];
1143 jnrlistD = jjnr[jidx+3];
1144 /* Sign of each element will be negative for non-real atoms.
1145 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1146 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1148 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1149 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1150 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1151 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1152 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1153 j_coord_offsetA = DIM*jnrA;
1154 j_coord_offsetB = DIM*jnrB;
1155 j_coord_offsetC = DIM*jnrC;
1156 j_coord_offsetD = DIM*jnrD;
1158 /* load j atom coordinates */
1159 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1160 x+j_coord_offsetC,x+j_coord_offsetD,
1163 /* Calculate displacement vector */
1164 dx00 = _mm_sub_ps(ix0,jx0);
1165 dy00 = _mm_sub_ps(iy0,jy0);
1166 dz00 = _mm_sub_ps(iz0,jz0);
1167 dx10 = _mm_sub_ps(ix1,jx0);
1168 dy10 = _mm_sub_ps(iy1,jy0);
1169 dz10 = _mm_sub_ps(iz1,jz0);
1170 dx20 = _mm_sub_ps(ix2,jx0);
1171 dy20 = _mm_sub_ps(iy2,jy0);
1172 dz20 = _mm_sub_ps(iz2,jz0);
1174 /* Calculate squared distance and things based on it */
1175 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1176 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1177 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1179 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1180 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1181 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1183 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1184 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1185 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1187 /* Load parameters for j particles */
1188 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1189 charge+jnrC+0,charge+jnrD+0);
1190 vdwjidx0A = 2*vdwtype[jnrA+0];
1191 vdwjidx0B = 2*vdwtype[jnrB+0];
1192 vdwjidx0C = 2*vdwtype[jnrC+0];
1193 vdwjidx0D = 2*vdwtype[jnrD+0];
1195 fjx0 = _mm_setzero_ps();
1196 fjy0 = _mm_setzero_ps();
1197 fjz0 = _mm_setzero_ps();
1199 /**************************
1200 * CALCULATE INTERACTIONS *
1201 **************************/
1203 if (gmx_mm_any_lt(rsq00,rcutoff2))
1206 r00 = _mm_mul_ps(rsq00,rinv00);
1207 r00 = _mm_andnot_ps(dummy_mask,r00);
1209 /* Compute parameters for interactions between i and j atoms */
1210 qq00 = _mm_mul_ps(iq0,jq0);
1211 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1212 vdwparam+vdwioffset0+vdwjidx0B,
1213 vdwparam+vdwioffset0+vdwjidx0C,
1214 vdwparam+vdwioffset0+vdwjidx0D,
1216 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
1217 vdwgridparam+vdwioffset0+vdwjidx0B,
1218 vdwgridparam+vdwioffset0+vdwjidx0C,
1219 vdwgridparam+vdwioffset0+vdwjidx0D);
1221 /* EWALD ELECTROSTATICS */
1223 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1224 ewrt = _mm_mul_ps(r00,ewtabscale);
1225 ewitab = _mm_cvttps_epi32(ewrt);
1226 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1227 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1228 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1230 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1231 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1233 /* Analytical LJ-PME */
1234 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1235 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
1236 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
1237 exponent = gmx_simd_exp_r(ewcljrsq);
1238 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1239 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
1240 /* f6A = 6 * C6grid * (1 - poly) */
1241 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
1242 /* f6B = C6grid * exponent * beta^6 */
1243 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
1244 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1245 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);
1247 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1249 fscal = _mm_add_ps(felec,fvdw);
1251 fscal = _mm_and_ps(fscal,cutoff_mask);
1253 fscal = _mm_andnot_ps(dummy_mask,fscal);
1255 /* Calculate temporary vectorial force */
1256 tx = _mm_mul_ps(fscal,dx00);
1257 ty = _mm_mul_ps(fscal,dy00);
1258 tz = _mm_mul_ps(fscal,dz00);
1260 /* Update vectorial force */
1261 fix0 = _mm_add_ps(fix0,tx);
1262 fiy0 = _mm_add_ps(fiy0,ty);
1263 fiz0 = _mm_add_ps(fiz0,tz);
1265 fjx0 = _mm_add_ps(fjx0,tx);
1266 fjy0 = _mm_add_ps(fjy0,ty);
1267 fjz0 = _mm_add_ps(fjz0,tz);
1271 /**************************
1272 * CALCULATE INTERACTIONS *
1273 **************************/
1275 if (gmx_mm_any_lt(rsq10,rcutoff2))
1278 r10 = _mm_mul_ps(rsq10,rinv10);
1279 r10 = _mm_andnot_ps(dummy_mask,r10);
1281 /* Compute parameters for interactions between i and j atoms */
1282 qq10 = _mm_mul_ps(iq1,jq0);
1284 /* EWALD ELECTROSTATICS */
1286 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1287 ewrt = _mm_mul_ps(r10,ewtabscale);
1288 ewitab = _mm_cvttps_epi32(ewrt);
1289 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1290 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1291 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1293 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1294 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1296 cutoff_mask = _mm_cmplt_ps(rsq10,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,dx10);
1306 ty = _mm_mul_ps(fscal,dy10);
1307 tz = _mm_mul_ps(fscal,dz10);
1309 /* Update vectorial force */
1310 fix1 = _mm_add_ps(fix1,tx);
1311 fiy1 = _mm_add_ps(fiy1,ty);
1312 fiz1 = _mm_add_ps(fiz1,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(rsq20,rcutoff2))
1327 r20 = _mm_mul_ps(rsq20,rinv20);
1328 r20 = _mm_andnot_ps(dummy_mask,r20);
1330 /* Compute parameters for interactions between i and j atoms */
1331 qq20 = _mm_mul_ps(iq2,jq0);
1333 /* EWALD ELECTROSTATICS */
1335 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1336 ewrt = _mm_mul_ps(r20,ewtabscale);
1337 ewitab = _mm_cvttps_epi32(ewrt);
1338 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
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(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1345 cutoff_mask = _mm_cmplt_ps(rsq20,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,dx20);
1355 ty = _mm_mul_ps(fscal,dy20);
1356 tz = _mm_mul_ps(fscal,dz20);
1358 /* Update vectorial force */
1359 fix2 = _mm_add_ps(fix2,tx);
1360 fiy2 = _mm_add_ps(fiy2,ty);
1361 fiz2 = _mm_add_ps(fiz2,tz);
1363 fjx0 = _mm_add_ps(fjx0,tx);
1364 fjy0 = _mm_add_ps(fjy0,ty);
1365 fjz0 = _mm_add_ps(fjz0,tz);
1369 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1370 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1371 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1372 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1374 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1376 /* Inner loop uses 143 flops */
1379 /* End of innermost loop */
1381 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1382 f+i_coord_offset,fshift+i_shift_offset);
1384 /* Increment number of inner iterations */
1385 inneriter += j_index_end - j_index_start;
1387 /* Outer loop uses 18 flops */
1390 /* Increment number of outer iterations */
1393 /* Update outer/inner flops */
1395 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*143);