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36 * Note: this file was generated by the GROMACS sse4_1_double 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_double.h"
50 #include "kernelutil_x86_sse4_1_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW4P1_VF_sse4_1_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LJEwald
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwLJEw_GeomW4P1_VF_sse4_1_double
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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
90 int vdwjidx0A,vdwjidx0B;
91 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
94 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
95 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
96 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
99 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
102 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
103 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
108 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
110 __m128d one_half = _mm_set1_pd(0.5);
111 __m128d minus_one = _mm_set1_pd(-1.0);
113 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
115 __m128d dummy_mask,cutoff_mask;
116 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
117 __m128d one = _mm_set1_pd(1.0);
118 __m128d two = _mm_set1_pd(2.0);
124 jindex = nlist->jindex;
126 shiftidx = nlist->shift;
128 shiftvec = fr->shift_vec[0];
129 fshift = fr->fshift[0];
130 facel = _mm_set1_pd(fr->epsfac);
131 charge = mdatoms->chargeA;
132 nvdwtype = fr->ntype;
134 vdwtype = mdatoms->typeA;
135 vdwgridparam = fr->ljpme_c6grid;
136 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
137 ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
138 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
140 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
141 ewtab = fr->ic->tabq_coul_FDV0;
142 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
143 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
145 /* Setup water-specific parameters */
146 inr = nlist->iinr[0];
147 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
148 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
149 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
150 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
152 /* Avoid stupid compiler warnings */
160 /* Start outer loop over neighborlists */
161 for(iidx=0; iidx<nri; iidx++)
163 /* Load shift vector for this list */
164 i_shift_offset = DIM*shiftidx[iidx];
166 /* Load limits for loop over neighbors */
167 j_index_start = jindex[iidx];
168 j_index_end = jindex[iidx+1];
170 /* Get outer coordinate index */
172 i_coord_offset = DIM*inr;
174 /* Load i particle coords and add shift vector */
175 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
176 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
178 fix0 = _mm_setzero_pd();
179 fiy0 = _mm_setzero_pd();
180 fiz0 = _mm_setzero_pd();
181 fix1 = _mm_setzero_pd();
182 fiy1 = _mm_setzero_pd();
183 fiz1 = _mm_setzero_pd();
184 fix2 = _mm_setzero_pd();
185 fiy2 = _mm_setzero_pd();
186 fiz2 = _mm_setzero_pd();
187 fix3 = _mm_setzero_pd();
188 fiy3 = _mm_setzero_pd();
189 fiz3 = _mm_setzero_pd();
191 /* Reset potential sums */
192 velecsum = _mm_setzero_pd();
193 vvdwsum = _mm_setzero_pd();
195 /* Start inner kernel loop */
196 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
199 /* Get j neighbor index, and coordinate index */
202 j_coord_offsetA = DIM*jnrA;
203 j_coord_offsetB = DIM*jnrB;
205 /* load j atom coordinates */
206 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
209 /* Calculate displacement vector */
210 dx00 = _mm_sub_pd(ix0,jx0);
211 dy00 = _mm_sub_pd(iy0,jy0);
212 dz00 = _mm_sub_pd(iz0,jz0);
213 dx10 = _mm_sub_pd(ix1,jx0);
214 dy10 = _mm_sub_pd(iy1,jy0);
215 dz10 = _mm_sub_pd(iz1,jz0);
216 dx20 = _mm_sub_pd(ix2,jx0);
217 dy20 = _mm_sub_pd(iy2,jy0);
218 dz20 = _mm_sub_pd(iz2,jz0);
219 dx30 = _mm_sub_pd(ix3,jx0);
220 dy30 = _mm_sub_pd(iy3,jy0);
221 dz30 = _mm_sub_pd(iz3,jz0);
223 /* Calculate squared distance and things based on it */
224 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
225 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
226 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
227 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
229 rinv00 = gmx_mm_invsqrt_pd(rsq00);
230 rinv10 = gmx_mm_invsqrt_pd(rsq10);
231 rinv20 = gmx_mm_invsqrt_pd(rsq20);
232 rinv30 = gmx_mm_invsqrt_pd(rsq30);
234 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
235 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
236 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
237 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
239 /* Load parameters for j particles */
240 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
241 vdwjidx0A = 2*vdwtype[jnrA+0];
242 vdwjidx0B = 2*vdwtype[jnrB+0];
244 fjx0 = _mm_setzero_pd();
245 fjy0 = _mm_setzero_pd();
246 fjz0 = _mm_setzero_pd();
248 /**************************
249 * CALCULATE INTERACTIONS *
250 **************************/
252 r00 = _mm_mul_pd(rsq00,rinv00);
254 /* Compute parameters for interactions between i and j atoms */
255 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
256 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
257 c6grid_00 = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
258 vdwgridparam+vdwioffset0+vdwjidx0B);
260 /* Analytical LJ-PME */
261 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
262 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
263 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
264 exponent = gmx_simd_exp_d(ewcljrsq);
265 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
266 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
267 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
268 vvdw6 = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
269 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
270 vvdw = _mm_sub_pd(_mm_mul_pd(vvdw12,one_twelfth),_mm_mul_pd(vvdw6,one_sixth));
271 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
272 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,_mm_sub_pd(vvdw6,_mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6)))),rinvsq00);
274 /* Update potential sum for this i atom from the interaction with this j atom. */
275 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
279 /* Calculate temporary vectorial force */
280 tx = _mm_mul_pd(fscal,dx00);
281 ty = _mm_mul_pd(fscal,dy00);
282 tz = _mm_mul_pd(fscal,dz00);
284 /* Update vectorial force */
285 fix0 = _mm_add_pd(fix0,tx);
286 fiy0 = _mm_add_pd(fiy0,ty);
287 fiz0 = _mm_add_pd(fiz0,tz);
289 fjx0 = _mm_add_pd(fjx0,tx);
290 fjy0 = _mm_add_pd(fjy0,ty);
291 fjz0 = _mm_add_pd(fjz0,tz);
293 /**************************
294 * CALCULATE INTERACTIONS *
295 **************************/
297 r10 = _mm_mul_pd(rsq10,rinv10);
299 /* Compute parameters for interactions between i and j atoms */
300 qq10 = _mm_mul_pd(iq1,jq0);
302 /* EWALD ELECTROSTATICS */
304 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
305 ewrt = _mm_mul_pd(r10,ewtabscale);
306 ewitab = _mm_cvttpd_epi32(ewrt);
307 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
308 ewitab = _mm_slli_epi32(ewitab,2);
309 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
310 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
311 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
312 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
313 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
314 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
315 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
316 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
317 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
318 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
320 /* Update potential sum for this i atom from the interaction with this j atom. */
321 velecsum = _mm_add_pd(velecsum,velec);
325 /* Calculate temporary vectorial force */
326 tx = _mm_mul_pd(fscal,dx10);
327 ty = _mm_mul_pd(fscal,dy10);
328 tz = _mm_mul_pd(fscal,dz10);
330 /* Update vectorial force */
331 fix1 = _mm_add_pd(fix1,tx);
332 fiy1 = _mm_add_pd(fiy1,ty);
333 fiz1 = _mm_add_pd(fiz1,tz);
335 fjx0 = _mm_add_pd(fjx0,tx);
336 fjy0 = _mm_add_pd(fjy0,ty);
337 fjz0 = _mm_add_pd(fjz0,tz);
339 /**************************
340 * CALCULATE INTERACTIONS *
341 **************************/
343 r20 = _mm_mul_pd(rsq20,rinv20);
345 /* Compute parameters for interactions between i and j atoms */
346 qq20 = _mm_mul_pd(iq2,jq0);
348 /* EWALD ELECTROSTATICS */
350 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
351 ewrt = _mm_mul_pd(r20,ewtabscale);
352 ewitab = _mm_cvttpd_epi32(ewrt);
353 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
354 ewitab = _mm_slli_epi32(ewitab,2);
355 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
356 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
357 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
358 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
359 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
360 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
361 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
362 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
363 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
364 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
366 /* Update potential sum for this i atom from the interaction with this j atom. */
367 velecsum = _mm_add_pd(velecsum,velec);
371 /* Calculate temporary vectorial force */
372 tx = _mm_mul_pd(fscal,dx20);
373 ty = _mm_mul_pd(fscal,dy20);
374 tz = _mm_mul_pd(fscal,dz20);
376 /* Update vectorial force */
377 fix2 = _mm_add_pd(fix2,tx);
378 fiy2 = _mm_add_pd(fiy2,ty);
379 fiz2 = _mm_add_pd(fiz2,tz);
381 fjx0 = _mm_add_pd(fjx0,tx);
382 fjy0 = _mm_add_pd(fjy0,ty);
383 fjz0 = _mm_add_pd(fjz0,tz);
385 /**************************
386 * CALCULATE INTERACTIONS *
387 **************************/
389 r30 = _mm_mul_pd(rsq30,rinv30);
391 /* Compute parameters for interactions between i and j atoms */
392 qq30 = _mm_mul_pd(iq3,jq0);
394 /* EWALD ELECTROSTATICS */
396 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
397 ewrt = _mm_mul_pd(r30,ewtabscale);
398 ewitab = _mm_cvttpd_epi32(ewrt);
399 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
400 ewitab = _mm_slli_epi32(ewitab,2);
401 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
402 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
403 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
404 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
405 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
406 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
407 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
408 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
409 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
410 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
412 /* Update potential sum for this i atom from the interaction with this j atom. */
413 velecsum = _mm_add_pd(velecsum,velec);
417 /* Calculate temporary vectorial force */
418 tx = _mm_mul_pd(fscal,dx30);
419 ty = _mm_mul_pd(fscal,dy30);
420 tz = _mm_mul_pd(fscal,dz30);
422 /* Update vectorial force */
423 fix3 = _mm_add_pd(fix3,tx);
424 fiy3 = _mm_add_pd(fiy3,ty);
425 fiz3 = _mm_add_pd(fiz3,tz);
427 fjx0 = _mm_add_pd(fjx0,tx);
428 fjy0 = _mm_add_pd(fjy0,ty);
429 fjz0 = _mm_add_pd(fjz0,tz);
431 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
433 /* Inner loop uses 177 flops */
440 j_coord_offsetA = DIM*jnrA;
442 /* load j atom coordinates */
443 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
446 /* Calculate displacement vector */
447 dx00 = _mm_sub_pd(ix0,jx0);
448 dy00 = _mm_sub_pd(iy0,jy0);
449 dz00 = _mm_sub_pd(iz0,jz0);
450 dx10 = _mm_sub_pd(ix1,jx0);
451 dy10 = _mm_sub_pd(iy1,jy0);
452 dz10 = _mm_sub_pd(iz1,jz0);
453 dx20 = _mm_sub_pd(ix2,jx0);
454 dy20 = _mm_sub_pd(iy2,jy0);
455 dz20 = _mm_sub_pd(iz2,jz0);
456 dx30 = _mm_sub_pd(ix3,jx0);
457 dy30 = _mm_sub_pd(iy3,jy0);
458 dz30 = _mm_sub_pd(iz3,jz0);
460 /* Calculate squared distance and things based on it */
461 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
462 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
463 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
464 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
466 rinv00 = gmx_mm_invsqrt_pd(rsq00);
467 rinv10 = gmx_mm_invsqrt_pd(rsq10);
468 rinv20 = gmx_mm_invsqrt_pd(rsq20);
469 rinv30 = gmx_mm_invsqrt_pd(rsq30);
471 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
472 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
473 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
474 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
476 /* Load parameters for j particles */
477 jq0 = _mm_load_sd(charge+jnrA+0);
478 vdwjidx0A = 2*vdwtype[jnrA+0];
480 fjx0 = _mm_setzero_pd();
481 fjy0 = _mm_setzero_pd();
482 fjz0 = _mm_setzero_pd();
484 /**************************
485 * CALCULATE INTERACTIONS *
486 **************************/
488 r00 = _mm_mul_pd(rsq00,rinv00);
490 /* Compute parameters for interactions between i and j atoms */
491 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
493 c6grid_00 = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
495 /* Analytical LJ-PME */
496 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
497 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
498 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
499 exponent = gmx_simd_exp_d(ewcljrsq);
500 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
501 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
502 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
503 vvdw6 = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
504 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
505 vvdw = _mm_sub_pd(_mm_mul_pd(vvdw12,one_twelfth),_mm_mul_pd(vvdw6,one_sixth));
506 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
507 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,_mm_sub_pd(vvdw6,_mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6)))),rinvsq00);
509 /* Update potential sum for this i atom from the interaction with this j atom. */
510 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
511 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
515 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
517 /* Calculate temporary vectorial force */
518 tx = _mm_mul_pd(fscal,dx00);
519 ty = _mm_mul_pd(fscal,dy00);
520 tz = _mm_mul_pd(fscal,dz00);
522 /* Update vectorial force */
523 fix0 = _mm_add_pd(fix0,tx);
524 fiy0 = _mm_add_pd(fiy0,ty);
525 fiz0 = _mm_add_pd(fiz0,tz);
527 fjx0 = _mm_add_pd(fjx0,tx);
528 fjy0 = _mm_add_pd(fjy0,ty);
529 fjz0 = _mm_add_pd(fjz0,tz);
531 /**************************
532 * CALCULATE INTERACTIONS *
533 **************************/
535 r10 = _mm_mul_pd(rsq10,rinv10);
537 /* Compute parameters for interactions between i and j atoms */
538 qq10 = _mm_mul_pd(iq1,jq0);
540 /* EWALD ELECTROSTATICS */
542 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
543 ewrt = _mm_mul_pd(r10,ewtabscale);
544 ewitab = _mm_cvttpd_epi32(ewrt);
545 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
546 ewitab = _mm_slli_epi32(ewitab,2);
547 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
548 ewtabD = _mm_setzero_pd();
549 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
550 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
551 ewtabFn = _mm_setzero_pd();
552 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
553 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
554 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
555 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
556 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
558 /* Update potential sum for this i atom from the interaction with this j atom. */
559 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
560 velecsum = _mm_add_pd(velecsum,velec);
564 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
566 /* Calculate temporary vectorial force */
567 tx = _mm_mul_pd(fscal,dx10);
568 ty = _mm_mul_pd(fscal,dy10);
569 tz = _mm_mul_pd(fscal,dz10);
571 /* Update vectorial force */
572 fix1 = _mm_add_pd(fix1,tx);
573 fiy1 = _mm_add_pd(fiy1,ty);
574 fiz1 = _mm_add_pd(fiz1,tz);
576 fjx0 = _mm_add_pd(fjx0,tx);
577 fjy0 = _mm_add_pd(fjy0,ty);
578 fjz0 = _mm_add_pd(fjz0,tz);
580 /**************************
581 * CALCULATE INTERACTIONS *
582 **************************/
584 r20 = _mm_mul_pd(rsq20,rinv20);
586 /* Compute parameters for interactions between i and j atoms */
587 qq20 = _mm_mul_pd(iq2,jq0);
589 /* EWALD ELECTROSTATICS */
591 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
592 ewrt = _mm_mul_pd(r20,ewtabscale);
593 ewitab = _mm_cvttpd_epi32(ewrt);
594 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
595 ewitab = _mm_slli_epi32(ewitab,2);
596 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
597 ewtabD = _mm_setzero_pd();
598 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
599 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
600 ewtabFn = _mm_setzero_pd();
601 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
602 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
603 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
604 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
605 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
607 /* Update potential sum for this i atom from the interaction with this j atom. */
608 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
609 velecsum = _mm_add_pd(velecsum,velec);
613 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
615 /* Calculate temporary vectorial force */
616 tx = _mm_mul_pd(fscal,dx20);
617 ty = _mm_mul_pd(fscal,dy20);
618 tz = _mm_mul_pd(fscal,dz20);
620 /* Update vectorial force */
621 fix2 = _mm_add_pd(fix2,tx);
622 fiy2 = _mm_add_pd(fiy2,ty);
623 fiz2 = _mm_add_pd(fiz2,tz);
625 fjx0 = _mm_add_pd(fjx0,tx);
626 fjy0 = _mm_add_pd(fjy0,ty);
627 fjz0 = _mm_add_pd(fjz0,tz);
629 /**************************
630 * CALCULATE INTERACTIONS *
631 **************************/
633 r30 = _mm_mul_pd(rsq30,rinv30);
635 /* Compute parameters for interactions between i and j atoms */
636 qq30 = _mm_mul_pd(iq3,jq0);
638 /* EWALD ELECTROSTATICS */
640 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
641 ewrt = _mm_mul_pd(r30,ewtabscale);
642 ewitab = _mm_cvttpd_epi32(ewrt);
643 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
644 ewitab = _mm_slli_epi32(ewitab,2);
645 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
646 ewtabD = _mm_setzero_pd();
647 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
648 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
649 ewtabFn = _mm_setzero_pd();
650 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
651 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
652 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
653 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
654 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
656 /* Update potential sum for this i atom from the interaction with this j atom. */
657 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
658 velecsum = _mm_add_pd(velecsum,velec);
662 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
664 /* Calculate temporary vectorial force */
665 tx = _mm_mul_pd(fscal,dx30);
666 ty = _mm_mul_pd(fscal,dy30);
667 tz = _mm_mul_pd(fscal,dz30);
669 /* Update vectorial force */
670 fix3 = _mm_add_pd(fix3,tx);
671 fiy3 = _mm_add_pd(fiy3,ty);
672 fiz3 = _mm_add_pd(fiz3,tz);
674 fjx0 = _mm_add_pd(fjx0,tx);
675 fjy0 = _mm_add_pd(fjy0,ty);
676 fjz0 = _mm_add_pd(fjz0,tz);
678 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
680 /* Inner loop uses 177 flops */
683 /* End of innermost loop */
685 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
686 f+i_coord_offset,fshift+i_shift_offset);
689 /* Update potential energies */
690 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
691 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
693 /* Increment number of inner iterations */
694 inneriter += j_index_end - j_index_start;
696 /* Outer loop uses 26 flops */
699 /* Increment number of outer iterations */
702 /* Update outer/inner flops */
704 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*177);
707 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW4P1_F_sse4_1_double
708 * Electrostatics interaction: Ewald
709 * VdW interaction: LJEwald
710 * Geometry: Water4-Particle
711 * Calculate force/pot: Force
714 nb_kernel_ElecEw_VdwLJEw_GeomW4P1_F_sse4_1_double
715 (t_nblist * gmx_restrict nlist,
716 rvec * gmx_restrict xx,
717 rvec * gmx_restrict ff,
718 t_forcerec * gmx_restrict fr,
719 t_mdatoms * gmx_restrict mdatoms,
720 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
721 t_nrnb * gmx_restrict nrnb)
723 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
724 * just 0 for non-waters.
725 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
726 * jnr indices corresponding to data put in the four positions in the SIMD register.
728 int i_shift_offset,i_coord_offset,outeriter,inneriter;
729 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
731 int j_coord_offsetA,j_coord_offsetB;
732 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
734 real *shiftvec,*fshift,*x,*f;
735 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
737 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
739 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
741 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
743 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
744 int vdwjidx0A,vdwjidx0B;
745 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
746 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
747 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
748 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
749 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
750 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
753 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
756 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
757 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
762 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
764 __m128d one_half = _mm_set1_pd(0.5);
765 __m128d minus_one = _mm_set1_pd(-1.0);
767 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
769 __m128d dummy_mask,cutoff_mask;
770 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
771 __m128d one = _mm_set1_pd(1.0);
772 __m128d two = _mm_set1_pd(2.0);
778 jindex = nlist->jindex;
780 shiftidx = nlist->shift;
782 shiftvec = fr->shift_vec[0];
783 fshift = fr->fshift[0];
784 facel = _mm_set1_pd(fr->epsfac);
785 charge = mdatoms->chargeA;
786 nvdwtype = fr->ntype;
788 vdwtype = mdatoms->typeA;
789 vdwgridparam = fr->ljpme_c6grid;
790 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
791 ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
792 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
794 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
795 ewtab = fr->ic->tabq_coul_F;
796 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
797 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
799 /* Setup water-specific parameters */
800 inr = nlist->iinr[0];
801 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
802 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
803 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
804 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
806 /* Avoid stupid compiler warnings */
814 /* Start outer loop over neighborlists */
815 for(iidx=0; iidx<nri; iidx++)
817 /* Load shift vector for this list */
818 i_shift_offset = DIM*shiftidx[iidx];
820 /* Load limits for loop over neighbors */
821 j_index_start = jindex[iidx];
822 j_index_end = jindex[iidx+1];
824 /* Get outer coordinate index */
826 i_coord_offset = DIM*inr;
828 /* Load i particle coords and add shift vector */
829 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
830 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
832 fix0 = _mm_setzero_pd();
833 fiy0 = _mm_setzero_pd();
834 fiz0 = _mm_setzero_pd();
835 fix1 = _mm_setzero_pd();
836 fiy1 = _mm_setzero_pd();
837 fiz1 = _mm_setzero_pd();
838 fix2 = _mm_setzero_pd();
839 fiy2 = _mm_setzero_pd();
840 fiz2 = _mm_setzero_pd();
841 fix3 = _mm_setzero_pd();
842 fiy3 = _mm_setzero_pd();
843 fiz3 = _mm_setzero_pd();
845 /* Start inner kernel loop */
846 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
849 /* Get j neighbor index, and coordinate index */
852 j_coord_offsetA = DIM*jnrA;
853 j_coord_offsetB = DIM*jnrB;
855 /* load j atom coordinates */
856 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
859 /* Calculate displacement vector */
860 dx00 = _mm_sub_pd(ix0,jx0);
861 dy00 = _mm_sub_pd(iy0,jy0);
862 dz00 = _mm_sub_pd(iz0,jz0);
863 dx10 = _mm_sub_pd(ix1,jx0);
864 dy10 = _mm_sub_pd(iy1,jy0);
865 dz10 = _mm_sub_pd(iz1,jz0);
866 dx20 = _mm_sub_pd(ix2,jx0);
867 dy20 = _mm_sub_pd(iy2,jy0);
868 dz20 = _mm_sub_pd(iz2,jz0);
869 dx30 = _mm_sub_pd(ix3,jx0);
870 dy30 = _mm_sub_pd(iy3,jy0);
871 dz30 = _mm_sub_pd(iz3,jz0);
873 /* Calculate squared distance and things based on it */
874 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
875 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
876 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
877 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
879 rinv00 = gmx_mm_invsqrt_pd(rsq00);
880 rinv10 = gmx_mm_invsqrt_pd(rsq10);
881 rinv20 = gmx_mm_invsqrt_pd(rsq20);
882 rinv30 = gmx_mm_invsqrt_pd(rsq30);
884 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
885 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
886 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
887 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
889 /* Load parameters for j particles */
890 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
891 vdwjidx0A = 2*vdwtype[jnrA+0];
892 vdwjidx0B = 2*vdwtype[jnrB+0];
894 fjx0 = _mm_setzero_pd();
895 fjy0 = _mm_setzero_pd();
896 fjz0 = _mm_setzero_pd();
898 /**************************
899 * CALCULATE INTERACTIONS *
900 **************************/
902 r00 = _mm_mul_pd(rsq00,rinv00);
904 /* Compute parameters for interactions between i and j atoms */
905 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
906 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
907 c6grid_00 = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
908 vdwgridparam+vdwioffset0+vdwjidx0B);
910 /* Analytical LJ-PME */
911 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
912 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
913 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
914 exponent = gmx_simd_exp_d(ewcljrsq);
915 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
916 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
917 /* f6A = 6 * C6grid * (1 - poly) */
918 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
919 /* f6B = C6grid * exponent * beta^6 */
920 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
921 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
922 fvdw = _mm_mul_pd(_mm_add_pd(_mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),_mm_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
926 /* Calculate temporary vectorial force */
927 tx = _mm_mul_pd(fscal,dx00);
928 ty = _mm_mul_pd(fscal,dy00);
929 tz = _mm_mul_pd(fscal,dz00);
931 /* Update vectorial force */
932 fix0 = _mm_add_pd(fix0,tx);
933 fiy0 = _mm_add_pd(fiy0,ty);
934 fiz0 = _mm_add_pd(fiz0,tz);
936 fjx0 = _mm_add_pd(fjx0,tx);
937 fjy0 = _mm_add_pd(fjy0,ty);
938 fjz0 = _mm_add_pd(fjz0,tz);
940 /**************************
941 * CALCULATE INTERACTIONS *
942 **************************/
944 r10 = _mm_mul_pd(rsq10,rinv10);
946 /* Compute parameters for interactions between i and j atoms */
947 qq10 = _mm_mul_pd(iq1,jq0);
949 /* EWALD ELECTROSTATICS */
951 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
952 ewrt = _mm_mul_pd(r10,ewtabscale);
953 ewitab = _mm_cvttpd_epi32(ewrt);
954 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
955 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
957 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
958 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
962 /* Calculate temporary vectorial force */
963 tx = _mm_mul_pd(fscal,dx10);
964 ty = _mm_mul_pd(fscal,dy10);
965 tz = _mm_mul_pd(fscal,dz10);
967 /* Update vectorial force */
968 fix1 = _mm_add_pd(fix1,tx);
969 fiy1 = _mm_add_pd(fiy1,ty);
970 fiz1 = _mm_add_pd(fiz1,tz);
972 fjx0 = _mm_add_pd(fjx0,tx);
973 fjy0 = _mm_add_pd(fjy0,ty);
974 fjz0 = _mm_add_pd(fjz0,tz);
976 /**************************
977 * CALCULATE INTERACTIONS *
978 **************************/
980 r20 = _mm_mul_pd(rsq20,rinv20);
982 /* Compute parameters for interactions between i and j atoms */
983 qq20 = _mm_mul_pd(iq2,jq0);
985 /* EWALD ELECTROSTATICS */
987 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
988 ewrt = _mm_mul_pd(r20,ewtabscale);
989 ewitab = _mm_cvttpd_epi32(ewrt);
990 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
991 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
993 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
994 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
998 /* Calculate temporary vectorial force */
999 tx = _mm_mul_pd(fscal,dx20);
1000 ty = _mm_mul_pd(fscal,dy20);
1001 tz = _mm_mul_pd(fscal,dz20);
1003 /* Update vectorial force */
1004 fix2 = _mm_add_pd(fix2,tx);
1005 fiy2 = _mm_add_pd(fiy2,ty);
1006 fiz2 = _mm_add_pd(fiz2,tz);
1008 fjx0 = _mm_add_pd(fjx0,tx);
1009 fjy0 = _mm_add_pd(fjy0,ty);
1010 fjz0 = _mm_add_pd(fjz0,tz);
1012 /**************************
1013 * CALCULATE INTERACTIONS *
1014 **************************/
1016 r30 = _mm_mul_pd(rsq30,rinv30);
1018 /* Compute parameters for interactions between i and j atoms */
1019 qq30 = _mm_mul_pd(iq3,jq0);
1021 /* EWALD ELECTROSTATICS */
1023 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1024 ewrt = _mm_mul_pd(r30,ewtabscale);
1025 ewitab = _mm_cvttpd_epi32(ewrt);
1026 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1027 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1029 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1030 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1034 /* Calculate temporary vectorial force */
1035 tx = _mm_mul_pd(fscal,dx30);
1036 ty = _mm_mul_pd(fscal,dy30);
1037 tz = _mm_mul_pd(fscal,dz30);
1039 /* Update vectorial force */
1040 fix3 = _mm_add_pd(fix3,tx);
1041 fiy3 = _mm_add_pd(fiy3,ty);
1042 fiz3 = _mm_add_pd(fiz3,tz);
1044 fjx0 = _mm_add_pd(fjx0,tx);
1045 fjy0 = _mm_add_pd(fjy0,ty);
1046 fjz0 = _mm_add_pd(fjz0,tz);
1048 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1050 /* Inner loop uses 157 flops */
1053 if(jidx<j_index_end)
1057 j_coord_offsetA = DIM*jnrA;
1059 /* load j atom coordinates */
1060 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1063 /* Calculate displacement vector */
1064 dx00 = _mm_sub_pd(ix0,jx0);
1065 dy00 = _mm_sub_pd(iy0,jy0);
1066 dz00 = _mm_sub_pd(iz0,jz0);
1067 dx10 = _mm_sub_pd(ix1,jx0);
1068 dy10 = _mm_sub_pd(iy1,jy0);
1069 dz10 = _mm_sub_pd(iz1,jz0);
1070 dx20 = _mm_sub_pd(ix2,jx0);
1071 dy20 = _mm_sub_pd(iy2,jy0);
1072 dz20 = _mm_sub_pd(iz2,jz0);
1073 dx30 = _mm_sub_pd(ix3,jx0);
1074 dy30 = _mm_sub_pd(iy3,jy0);
1075 dz30 = _mm_sub_pd(iz3,jz0);
1077 /* Calculate squared distance and things based on it */
1078 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1079 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1080 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1081 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1083 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1084 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1085 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1086 rinv30 = gmx_mm_invsqrt_pd(rsq30);
1088 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1089 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1090 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1091 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
1093 /* Load parameters for j particles */
1094 jq0 = _mm_load_sd(charge+jnrA+0);
1095 vdwjidx0A = 2*vdwtype[jnrA+0];
1097 fjx0 = _mm_setzero_pd();
1098 fjy0 = _mm_setzero_pd();
1099 fjz0 = _mm_setzero_pd();
1101 /**************************
1102 * CALCULATE INTERACTIONS *
1103 **************************/
1105 r00 = _mm_mul_pd(rsq00,rinv00);
1107 /* Compute parameters for interactions between i and j atoms */
1108 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1110 c6grid_00 = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
1112 /* Analytical LJ-PME */
1113 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1114 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
1115 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
1116 exponent = gmx_simd_exp_d(ewcljrsq);
1117 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1118 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
1119 /* f6A = 6 * C6grid * (1 - poly) */
1120 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
1121 /* f6B = C6grid * exponent * beta^6 */
1122 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
1123 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1124 fvdw = _mm_mul_pd(_mm_add_pd(_mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),_mm_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
1128 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1130 /* Calculate temporary vectorial force */
1131 tx = _mm_mul_pd(fscal,dx00);
1132 ty = _mm_mul_pd(fscal,dy00);
1133 tz = _mm_mul_pd(fscal,dz00);
1135 /* Update vectorial force */
1136 fix0 = _mm_add_pd(fix0,tx);
1137 fiy0 = _mm_add_pd(fiy0,ty);
1138 fiz0 = _mm_add_pd(fiz0,tz);
1140 fjx0 = _mm_add_pd(fjx0,tx);
1141 fjy0 = _mm_add_pd(fjy0,ty);
1142 fjz0 = _mm_add_pd(fjz0,tz);
1144 /**************************
1145 * CALCULATE INTERACTIONS *
1146 **************************/
1148 r10 = _mm_mul_pd(rsq10,rinv10);
1150 /* Compute parameters for interactions between i and j atoms */
1151 qq10 = _mm_mul_pd(iq1,jq0);
1153 /* EWALD ELECTROSTATICS */
1155 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1156 ewrt = _mm_mul_pd(r10,ewtabscale);
1157 ewitab = _mm_cvttpd_epi32(ewrt);
1158 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1159 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1160 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1161 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1165 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1167 /* Calculate temporary vectorial force */
1168 tx = _mm_mul_pd(fscal,dx10);
1169 ty = _mm_mul_pd(fscal,dy10);
1170 tz = _mm_mul_pd(fscal,dz10);
1172 /* Update vectorial force */
1173 fix1 = _mm_add_pd(fix1,tx);
1174 fiy1 = _mm_add_pd(fiy1,ty);
1175 fiz1 = _mm_add_pd(fiz1,tz);
1177 fjx0 = _mm_add_pd(fjx0,tx);
1178 fjy0 = _mm_add_pd(fjy0,ty);
1179 fjz0 = _mm_add_pd(fjz0,tz);
1181 /**************************
1182 * CALCULATE INTERACTIONS *
1183 **************************/
1185 r20 = _mm_mul_pd(rsq20,rinv20);
1187 /* Compute parameters for interactions between i and j atoms */
1188 qq20 = _mm_mul_pd(iq2,jq0);
1190 /* EWALD ELECTROSTATICS */
1192 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1193 ewrt = _mm_mul_pd(r20,ewtabscale);
1194 ewitab = _mm_cvttpd_epi32(ewrt);
1195 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1196 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1197 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1198 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1202 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1204 /* Calculate temporary vectorial force */
1205 tx = _mm_mul_pd(fscal,dx20);
1206 ty = _mm_mul_pd(fscal,dy20);
1207 tz = _mm_mul_pd(fscal,dz20);
1209 /* Update vectorial force */
1210 fix2 = _mm_add_pd(fix2,tx);
1211 fiy2 = _mm_add_pd(fiy2,ty);
1212 fiz2 = _mm_add_pd(fiz2,tz);
1214 fjx0 = _mm_add_pd(fjx0,tx);
1215 fjy0 = _mm_add_pd(fjy0,ty);
1216 fjz0 = _mm_add_pd(fjz0,tz);
1218 /**************************
1219 * CALCULATE INTERACTIONS *
1220 **************************/
1222 r30 = _mm_mul_pd(rsq30,rinv30);
1224 /* Compute parameters for interactions between i and j atoms */
1225 qq30 = _mm_mul_pd(iq3,jq0);
1227 /* EWALD ELECTROSTATICS */
1229 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1230 ewrt = _mm_mul_pd(r30,ewtabscale);
1231 ewitab = _mm_cvttpd_epi32(ewrt);
1232 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1233 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1234 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1235 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1239 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1241 /* Calculate temporary vectorial force */
1242 tx = _mm_mul_pd(fscal,dx30);
1243 ty = _mm_mul_pd(fscal,dy30);
1244 tz = _mm_mul_pd(fscal,dz30);
1246 /* Update vectorial force */
1247 fix3 = _mm_add_pd(fix3,tx);
1248 fiy3 = _mm_add_pd(fiy3,ty);
1249 fiz3 = _mm_add_pd(fiz3,tz);
1251 fjx0 = _mm_add_pd(fjx0,tx);
1252 fjy0 = _mm_add_pd(fjy0,ty);
1253 fjz0 = _mm_add_pd(fjz0,tz);
1255 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1257 /* Inner loop uses 157 flops */
1260 /* End of innermost loop */
1262 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1263 f+i_coord_offset,fshift+i_shift_offset);
1265 /* Increment number of inner iterations */
1266 inneriter += j_index_end - j_index_start;
1268 /* Outer loop uses 24 flops */
1271 /* Increment number of outer iterations */
1274 /* Update outer/inner flops */
1276 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*157);