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36 * Note: this file was generated by the GROMACS sse4_1_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_sse4_1_single.h"
48 #include "kernelutil_x86_sse4_1_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW3P1_VF_sse4_1_single
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LJEwald
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwLJEw_GeomW3P1_VF_sse4_1_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 /* Avoid stupid compiler warnings */
150 jnrA = jnrB = jnrC = jnrD = 0;
159 for(iidx=0;iidx<4*DIM;iidx++)
164 /* Start outer loop over neighborlists */
165 for(iidx=0; iidx<nri; iidx++)
167 /* Load shift vector for this list */
168 i_shift_offset = DIM*shiftidx[iidx];
170 /* Load limits for loop over neighbors */
171 j_index_start = jindex[iidx];
172 j_index_end = jindex[iidx+1];
174 /* Get outer coordinate index */
176 i_coord_offset = DIM*inr;
178 /* Load i particle coords and add shift vector */
179 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
180 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
182 fix0 = _mm_setzero_ps();
183 fiy0 = _mm_setzero_ps();
184 fiz0 = _mm_setzero_ps();
185 fix1 = _mm_setzero_ps();
186 fiy1 = _mm_setzero_ps();
187 fiz1 = _mm_setzero_ps();
188 fix2 = _mm_setzero_ps();
189 fiy2 = _mm_setzero_ps();
190 fiz2 = _mm_setzero_ps();
192 /* Reset potential sums */
193 velecsum = _mm_setzero_ps();
194 vvdwsum = _mm_setzero_ps();
196 /* Start inner kernel loop */
197 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
200 /* Get j neighbor index, and coordinate index */
205 j_coord_offsetA = DIM*jnrA;
206 j_coord_offsetB = DIM*jnrB;
207 j_coord_offsetC = DIM*jnrC;
208 j_coord_offsetD = DIM*jnrD;
210 /* load j atom coordinates */
211 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
212 x+j_coord_offsetC,x+j_coord_offsetD,
215 /* Calculate displacement vector */
216 dx00 = _mm_sub_ps(ix0,jx0);
217 dy00 = _mm_sub_ps(iy0,jy0);
218 dz00 = _mm_sub_ps(iz0,jz0);
219 dx10 = _mm_sub_ps(ix1,jx0);
220 dy10 = _mm_sub_ps(iy1,jy0);
221 dz10 = _mm_sub_ps(iz1,jz0);
222 dx20 = _mm_sub_ps(ix2,jx0);
223 dy20 = _mm_sub_ps(iy2,jy0);
224 dz20 = _mm_sub_ps(iz2,jz0);
226 /* Calculate squared distance and things based on it */
227 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
228 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
229 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
231 rinv00 = gmx_mm_invsqrt_ps(rsq00);
232 rinv10 = gmx_mm_invsqrt_ps(rsq10);
233 rinv20 = gmx_mm_invsqrt_ps(rsq20);
235 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
236 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
237 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
239 /* Load parameters for j particles */
240 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
241 charge+jnrC+0,charge+jnrD+0);
242 vdwjidx0A = 2*vdwtype[jnrA+0];
243 vdwjidx0B = 2*vdwtype[jnrB+0];
244 vdwjidx0C = 2*vdwtype[jnrC+0];
245 vdwjidx0D = 2*vdwtype[jnrD+0];
247 fjx0 = _mm_setzero_ps();
248 fjy0 = _mm_setzero_ps();
249 fjz0 = _mm_setzero_ps();
251 /**************************
252 * CALCULATE INTERACTIONS *
253 **************************/
255 r00 = _mm_mul_ps(rsq00,rinv00);
257 /* Compute parameters for interactions between i and j atoms */
258 qq00 = _mm_mul_ps(iq0,jq0);
259 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
260 vdwparam+vdwioffset0+vdwjidx0B,
261 vdwparam+vdwioffset0+vdwjidx0C,
262 vdwparam+vdwioffset0+vdwjidx0D,
265 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
266 vdwgridparam+vdwioffset0+vdwjidx0B,
267 vdwgridparam+vdwioffset0+vdwjidx0C,
268 vdwgridparam+vdwioffset0+vdwjidx0D);
270 /* EWALD ELECTROSTATICS */
272 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
273 ewrt = _mm_mul_ps(r00,ewtabscale);
274 ewitab = _mm_cvttps_epi32(ewrt);
275 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
276 ewitab = _mm_slli_epi32(ewitab,2);
277 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
278 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
279 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
280 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
281 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
282 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
283 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
284 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
285 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
287 /* Analytical LJ-PME */
288 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
289 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
290 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
291 exponent = gmx_simd_exp_r(ewcljrsq);
292 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
293 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
294 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
295 vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix);
296 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
297 vvdw = _mm_sub_ps(_mm_mul_ps(vvdw12,one_twelfth),_mm_mul_ps(vvdw6,one_sixth));
298 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
299 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);
301 /* Update potential sum for this i atom from the interaction with this j atom. */
302 velecsum = _mm_add_ps(velecsum,velec);
303 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
305 fscal = _mm_add_ps(felec,fvdw);
307 /* Calculate temporary vectorial force */
308 tx = _mm_mul_ps(fscal,dx00);
309 ty = _mm_mul_ps(fscal,dy00);
310 tz = _mm_mul_ps(fscal,dz00);
312 /* Update vectorial force */
313 fix0 = _mm_add_ps(fix0,tx);
314 fiy0 = _mm_add_ps(fiy0,ty);
315 fiz0 = _mm_add_ps(fiz0,tz);
317 fjx0 = _mm_add_ps(fjx0,tx);
318 fjy0 = _mm_add_ps(fjy0,ty);
319 fjz0 = _mm_add_ps(fjz0,tz);
321 /**************************
322 * CALCULATE INTERACTIONS *
323 **************************/
325 r10 = _mm_mul_ps(rsq10,rinv10);
327 /* Compute parameters for interactions between i and j atoms */
328 qq10 = _mm_mul_ps(iq1,jq0);
330 /* EWALD ELECTROSTATICS */
332 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
333 ewrt = _mm_mul_ps(r10,ewtabscale);
334 ewitab = _mm_cvttps_epi32(ewrt);
335 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
336 ewitab = _mm_slli_epi32(ewitab,2);
337 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
338 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
339 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
340 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
341 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
342 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
343 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
344 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
345 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
347 /* Update potential sum for this i atom from the interaction with this j atom. */
348 velecsum = _mm_add_ps(velecsum,velec);
352 /* Calculate temporary vectorial force */
353 tx = _mm_mul_ps(fscal,dx10);
354 ty = _mm_mul_ps(fscal,dy10);
355 tz = _mm_mul_ps(fscal,dz10);
357 /* Update vectorial force */
358 fix1 = _mm_add_ps(fix1,tx);
359 fiy1 = _mm_add_ps(fiy1,ty);
360 fiz1 = _mm_add_ps(fiz1,tz);
362 fjx0 = _mm_add_ps(fjx0,tx);
363 fjy0 = _mm_add_ps(fjy0,ty);
364 fjz0 = _mm_add_ps(fjz0,tz);
366 /**************************
367 * CALCULATE INTERACTIONS *
368 **************************/
370 r20 = _mm_mul_ps(rsq20,rinv20);
372 /* Compute parameters for interactions between i and j atoms */
373 qq20 = _mm_mul_ps(iq2,jq0);
375 /* EWALD ELECTROSTATICS */
377 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
378 ewrt = _mm_mul_ps(r20,ewtabscale);
379 ewitab = _mm_cvttps_epi32(ewrt);
380 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
381 ewitab = _mm_slli_epi32(ewitab,2);
382 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
383 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
384 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
385 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
386 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
387 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
388 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
389 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
390 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
392 /* Update potential sum for this i atom from the interaction with this j atom. */
393 velecsum = _mm_add_ps(velecsum,velec);
397 /* Calculate temporary vectorial force */
398 tx = _mm_mul_ps(fscal,dx20);
399 ty = _mm_mul_ps(fscal,dy20);
400 tz = _mm_mul_ps(fscal,dz20);
402 /* Update vectorial force */
403 fix2 = _mm_add_ps(fix2,tx);
404 fiy2 = _mm_add_ps(fiy2,ty);
405 fiz2 = _mm_add_ps(fiz2,tz);
407 fjx0 = _mm_add_ps(fjx0,tx);
408 fjy0 = _mm_add_ps(fjy0,ty);
409 fjz0 = _mm_add_ps(fjz0,tz);
411 fjptrA = f+j_coord_offsetA;
412 fjptrB = f+j_coord_offsetB;
413 fjptrC = f+j_coord_offsetC;
414 fjptrD = f+j_coord_offsetD;
416 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
418 /* Inner loop uses 151 flops */
424 /* Get j neighbor index, and coordinate index */
425 jnrlistA = jjnr[jidx];
426 jnrlistB = jjnr[jidx+1];
427 jnrlistC = jjnr[jidx+2];
428 jnrlistD = jjnr[jidx+3];
429 /* Sign of each element will be negative for non-real atoms.
430 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
431 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
433 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
434 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
435 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
436 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
437 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
438 j_coord_offsetA = DIM*jnrA;
439 j_coord_offsetB = DIM*jnrB;
440 j_coord_offsetC = DIM*jnrC;
441 j_coord_offsetD = DIM*jnrD;
443 /* load j atom coordinates */
444 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
445 x+j_coord_offsetC,x+j_coord_offsetD,
448 /* Calculate displacement vector */
449 dx00 = _mm_sub_ps(ix0,jx0);
450 dy00 = _mm_sub_ps(iy0,jy0);
451 dz00 = _mm_sub_ps(iz0,jz0);
452 dx10 = _mm_sub_ps(ix1,jx0);
453 dy10 = _mm_sub_ps(iy1,jy0);
454 dz10 = _mm_sub_ps(iz1,jz0);
455 dx20 = _mm_sub_ps(ix2,jx0);
456 dy20 = _mm_sub_ps(iy2,jy0);
457 dz20 = _mm_sub_ps(iz2,jz0);
459 /* Calculate squared distance and things based on it */
460 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
461 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
462 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
464 rinv00 = gmx_mm_invsqrt_ps(rsq00);
465 rinv10 = gmx_mm_invsqrt_ps(rsq10);
466 rinv20 = gmx_mm_invsqrt_ps(rsq20);
468 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
469 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
470 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
472 /* Load parameters for j particles */
473 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
474 charge+jnrC+0,charge+jnrD+0);
475 vdwjidx0A = 2*vdwtype[jnrA+0];
476 vdwjidx0B = 2*vdwtype[jnrB+0];
477 vdwjidx0C = 2*vdwtype[jnrC+0];
478 vdwjidx0D = 2*vdwtype[jnrD+0];
480 fjx0 = _mm_setzero_ps();
481 fjy0 = _mm_setzero_ps();
482 fjz0 = _mm_setzero_ps();
484 /**************************
485 * CALCULATE INTERACTIONS *
486 **************************/
488 r00 = _mm_mul_ps(rsq00,rinv00);
489 r00 = _mm_andnot_ps(dummy_mask,r00);
491 /* Compute parameters for interactions between i and j atoms */
492 qq00 = _mm_mul_ps(iq0,jq0);
493 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
494 vdwparam+vdwioffset0+vdwjidx0B,
495 vdwparam+vdwioffset0+vdwjidx0C,
496 vdwparam+vdwioffset0+vdwjidx0D,
499 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
500 vdwgridparam+vdwioffset0+vdwjidx0B,
501 vdwgridparam+vdwioffset0+vdwjidx0C,
502 vdwgridparam+vdwioffset0+vdwjidx0D);
504 /* EWALD ELECTROSTATICS */
506 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
507 ewrt = _mm_mul_ps(r00,ewtabscale);
508 ewitab = _mm_cvttps_epi32(ewrt);
509 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
510 ewitab = _mm_slli_epi32(ewitab,2);
511 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
512 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
513 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
514 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
515 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
516 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
517 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
518 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
519 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
521 /* Analytical LJ-PME */
522 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
523 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
524 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
525 exponent = gmx_simd_exp_r(ewcljrsq);
526 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
527 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
528 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
529 vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix);
530 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
531 vvdw = _mm_sub_ps(_mm_mul_ps(vvdw12,one_twelfth),_mm_mul_ps(vvdw6,one_sixth));
532 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
533 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);
535 /* Update potential sum for this i atom from the interaction with this j atom. */
536 velec = _mm_andnot_ps(dummy_mask,velec);
537 velecsum = _mm_add_ps(velecsum,velec);
538 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
539 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
541 fscal = _mm_add_ps(felec,fvdw);
543 fscal = _mm_andnot_ps(dummy_mask,fscal);
545 /* Calculate temporary vectorial force */
546 tx = _mm_mul_ps(fscal,dx00);
547 ty = _mm_mul_ps(fscal,dy00);
548 tz = _mm_mul_ps(fscal,dz00);
550 /* Update vectorial force */
551 fix0 = _mm_add_ps(fix0,tx);
552 fiy0 = _mm_add_ps(fiy0,ty);
553 fiz0 = _mm_add_ps(fiz0,tz);
555 fjx0 = _mm_add_ps(fjx0,tx);
556 fjy0 = _mm_add_ps(fjy0,ty);
557 fjz0 = _mm_add_ps(fjz0,tz);
559 /**************************
560 * CALCULATE INTERACTIONS *
561 **************************/
563 r10 = _mm_mul_ps(rsq10,rinv10);
564 r10 = _mm_andnot_ps(dummy_mask,r10);
566 /* Compute parameters for interactions between i and j atoms */
567 qq10 = _mm_mul_ps(iq1,jq0);
569 /* EWALD ELECTROSTATICS */
571 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
572 ewrt = _mm_mul_ps(r10,ewtabscale);
573 ewitab = _mm_cvttps_epi32(ewrt);
574 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
575 ewitab = _mm_slli_epi32(ewitab,2);
576 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
577 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
578 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
579 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
580 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
581 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
582 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
583 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
584 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
586 /* Update potential sum for this i atom from the interaction with this j atom. */
587 velec = _mm_andnot_ps(dummy_mask,velec);
588 velecsum = _mm_add_ps(velecsum,velec);
592 fscal = _mm_andnot_ps(dummy_mask,fscal);
594 /* Calculate temporary vectorial force */
595 tx = _mm_mul_ps(fscal,dx10);
596 ty = _mm_mul_ps(fscal,dy10);
597 tz = _mm_mul_ps(fscal,dz10);
599 /* Update vectorial force */
600 fix1 = _mm_add_ps(fix1,tx);
601 fiy1 = _mm_add_ps(fiy1,ty);
602 fiz1 = _mm_add_ps(fiz1,tz);
604 fjx0 = _mm_add_ps(fjx0,tx);
605 fjy0 = _mm_add_ps(fjy0,ty);
606 fjz0 = _mm_add_ps(fjz0,tz);
608 /**************************
609 * CALCULATE INTERACTIONS *
610 **************************/
612 r20 = _mm_mul_ps(rsq20,rinv20);
613 r20 = _mm_andnot_ps(dummy_mask,r20);
615 /* Compute parameters for interactions between i and j atoms */
616 qq20 = _mm_mul_ps(iq2,jq0);
618 /* EWALD ELECTROSTATICS */
620 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
621 ewrt = _mm_mul_ps(r20,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(qq20,_mm_sub_ps(rinv20,velec));
633 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
635 /* Update potential sum for this i atom from the interaction with this j atom. */
636 velec = _mm_andnot_ps(dummy_mask,velec);
637 velecsum = _mm_add_ps(velecsum,velec);
641 fscal = _mm_andnot_ps(dummy_mask,fscal);
643 /* Calculate temporary vectorial force */
644 tx = _mm_mul_ps(fscal,dx20);
645 ty = _mm_mul_ps(fscal,dy20);
646 tz = _mm_mul_ps(fscal,dz20);
648 /* Update vectorial force */
649 fix2 = _mm_add_ps(fix2,tx);
650 fiy2 = _mm_add_ps(fiy2,ty);
651 fiz2 = _mm_add_ps(fiz2,tz);
653 fjx0 = _mm_add_ps(fjx0,tx);
654 fjy0 = _mm_add_ps(fjy0,ty);
655 fjz0 = _mm_add_ps(fjz0,tz);
657 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
658 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
659 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
660 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
662 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
664 /* Inner loop uses 154 flops */
667 /* End of innermost loop */
669 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
670 f+i_coord_offset,fshift+i_shift_offset);
673 /* Update potential energies */
674 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
675 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
677 /* Increment number of inner iterations */
678 inneriter += j_index_end - j_index_start;
680 /* Outer loop uses 20 flops */
683 /* Increment number of outer iterations */
686 /* Update outer/inner flops */
688 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*154);
691 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW3P1_F_sse4_1_single
692 * Electrostatics interaction: Ewald
693 * VdW interaction: LJEwald
694 * Geometry: Water3-Particle
695 * Calculate force/pot: Force
698 nb_kernel_ElecEw_VdwLJEw_GeomW3P1_F_sse4_1_single
699 (t_nblist * gmx_restrict nlist,
700 rvec * gmx_restrict xx,
701 rvec * gmx_restrict ff,
702 t_forcerec * gmx_restrict fr,
703 t_mdatoms * gmx_restrict mdatoms,
704 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
705 t_nrnb * gmx_restrict nrnb)
707 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
708 * just 0 for non-waters.
709 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
710 * jnr indices corresponding to data put in the four positions in the SIMD register.
712 int i_shift_offset,i_coord_offset,outeriter,inneriter;
713 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
714 int jnrA,jnrB,jnrC,jnrD;
715 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
716 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
717 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
719 real *shiftvec,*fshift,*x,*f;
720 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
722 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
724 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
726 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
728 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
729 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
730 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
731 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
732 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
733 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
734 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
737 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
740 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
741 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
745 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
747 __m128 one_half = _mm_set1_ps(0.5);
748 __m128 minus_one = _mm_set1_ps(-1.0);
750 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
752 __m128 dummy_mask,cutoff_mask;
753 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
754 __m128 one = _mm_set1_ps(1.0);
755 __m128 two = _mm_set1_ps(2.0);
761 jindex = nlist->jindex;
763 shiftidx = nlist->shift;
765 shiftvec = fr->shift_vec[0];
766 fshift = fr->fshift[0];
767 facel = _mm_set1_ps(fr->epsfac);
768 charge = mdatoms->chargeA;
769 nvdwtype = fr->ntype;
771 vdwtype = mdatoms->typeA;
772 vdwgridparam = fr->ljpme_c6grid;
773 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
774 ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
775 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
777 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
778 ewtab = fr->ic->tabq_coul_F;
779 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
780 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
782 /* Setup water-specific parameters */
783 inr = nlist->iinr[0];
784 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
785 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
786 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
787 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
789 /* Avoid stupid compiler warnings */
790 jnrA = jnrB = jnrC = jnrD = 0;
799 for(iidx=0;iidx<4*DIM;iidx++)
804 /* Start outer loop over neighborlists */
805 for(iidx=0; iidx<nri; iidx++)
807 /* Load shift vector for this list */
808 i_shift_offset = DIM*shiftidx[iidx];
810 /* Load limits for loop over neighbors */
811 j_index_start = jindex[iidx];
812 j_index_end = jindex[iidx+1];
814 /* Get outer coordinate index */
816 i_coord_offset = DIM*inr;
818 /* Load i particle coords and add shift vector */
819 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
820 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
822 fix0 = _mm_setzero_ps();
823 fiy0 = _mm_setzero_ps();
824 fiz0 = _mm_setzero_ps();
825 fix1 = _mm_setzero_ps();
826 fiy1 = _mm_setzero_ps();
827 fiz1 = _mm_setzero_ps();
828 fix2 = _mm_setzero_ps();
829 fiy2 = _mm_setzero_ps();
830 fiz2 = _mm_setzero_ps();
832 /* Start inner kernel loop */
833 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
836 /* Get j neighbor index, and coordinate index */
841 j_coord_offsetA = DIM*jnrA;
842 j_coord_offsetB = DIM*jnrB;
843 j_coord_offsetC = DIM*jnrC;
844 j_coord_offsetD = DIM*jnrD;
846 /* load j atom coordinates */
847 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
848 x+j_coord_offsetC,x+j_coord_offsetD,
851 /* Calculate displacement vector */
852 dx00 = _mm_sub_ps(ix0,jx0);
853 dy00 = _mm_sub_ps(iy0,jy0);
854 dz00 = _mm_sub_ps(iz0,jz0);
855 dx10 = _mm_sub_ps(ix1,jx0);
856 dy10 = _mm_sub_ps(iy1,jy0);
857 dz10 = _mm_sub_ps(iz1,jz0);
858 dx20 = _mm_sub_ps(ix2,jx0);
859 dy20 = _mm_sub_ps(iy2,jy0);
860 dz20 = _mm_sub_ps(iz2,jz0);
862 /* Calculate squared distance and things based on it */
863 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
864 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
865 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
867 rinv00 = gmx_mm_invsqrt_ps(rsq00);
868 rinv10 = gmx_mm_invsqrt_ps(rsq10);
869 rinv20 = gmx_mm_invsqrt_ps(rsq20);
871 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
872 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
873 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
875 /* Load parameters for j particles */
876 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
877 charge+jnrC+0,charge+jnrD+0);
878 vdwjidx0A = 2*vdwtype[jnrA+0];
879 vdwjidx0B = 2*vdwtype[jnrB+0];
880 vdwjidx0C = 2*vdwtype[jnrC+0];
881 vdwjidx0D = 2*vdwtype[jnrD+0];
883 fjx0 = _mm_setzero_ps();
884 fjy0 = _mm_setzero_ps();
885 fjz0 = _mm_setzero_ps();
887 /**************************
888 * CALCULATE INTERACTIONS *
889 **************************/
891 r00 = _mm_mul_ps(rsq00,rinv00);
893 /* Compute parameters for interactions between i and j atoms */
894 qq00 = _mm_mul_ps(iq0,jq0);
895 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
896 vdwparam+vdwioffset0+vdwjidx0B,
897 vdwparam+vdwioffset0+vdwjidx0C,
898 vdwparam+vdwioffset0+vdwjidx0D,
901 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
902 vdwgridparam+vdwioffset0+vdwjidx0B,
903 vdwgridparam+vdwioffset0+vdwjidx0C,
904 vdwgridparam+vdwioffset0+vdwjidx0D);
906 /* EWALD ELECTROSTATICS */
908 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
909 ewrt = _mm_mul_ps(r00,ewtabscale);
910 ewitab = _mm_cvttps_epi32(ewrt);
911 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
912 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
913 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
915 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
916 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
918 /* Analytical LJ-PME */
919 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
920 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
921 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
922 exponent = gmx_simd_exp_r(ewcljrsq);
923 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
924 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
925 /* f6A = 6 * C6grid * (1 - poly) */
926 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
927 /* f6B = C6grid * exponent * beta^6 */
928 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
929 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
930 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);
932 fscal = _mm_add_ps(felec,fvdw);
934 /* Calculate temporary vectorial force */
935 tx = _mm_mul_ps(fscal,dx00);
936 ty = _mm_mul_ps(fscal,dy00);
937 tz = _mm_mul_ps(fscal,dz00);
939 /* Update vectorial force */
940 fix0 = _mm_add_ps(fix0,tx);
941 fiy0 = _mm_add_ps(fiy0,ty);
942 fiz0 = _mm_add_ps(fiz0,tz);
944 fjx0 = _mm_add_ps(fjx0,tx);
945 fjy0 = _mm_add_ps(fjy0,ty);
946 fjz0 = _mm_add_ps(fjz0,tz);
948 /**************************
949 * CALCULATE INTERACTIONS *
950 **************************/
952 r10 = _mm_mul_ps(rsq10,rinv10);
954 /* Compute parameters for interactions between i and j atoms */
955 qq10 = _mm_mul_ps(iq1,jq0);
957 /* EWALD ELECTROSTATICS */
959 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
960 ewrt = _mm_mul_ps(r10,ewtabscale);
961 ewitab = _mm_cvttps_epi32(ewrt);
962 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
963 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
964 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
966 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
967 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
971 /* Calculate temporary vectorial force */
972 tx = _mm_mul_ps(fscal,dx10);
973 ty = _mm_mul_ps(fscal,dy10);
974 tz = _mm_mul_ps(fscal,dz10);
976 /* Update vectorial force */
977 fix1 = _mm_add_ps(fix1,tx);
978 fiy1 = _mm_add_ps(fiy1,ty);
979 fiz1 = _mm_add_ps(fiz1,tz);
981 fjx0 = _mm_add_ps(fjx0,tx);
982 fjy0 = _mm_add_ps(fjy0,ty);
983 fjz0 = _mm_add_ps(fjz0,tz);
985 /**************************
986 * CALCULATE INTERACTIONS *
987 **************************/
989 r20 = _mm_mul_ps(rsq20,rinv20);
991 /* Compute parameters for interactions between i and j atoms */
992 qq20 = _mm_mul_ps(iq2,jq0);
994 /* EWALD ELECTROSTATICS */
996 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
997 ewrt = _mm_mul_ps(r20,ewtabscale);
998 ewitab = _mm_cvttps_epi32(ewrt);
999 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1000 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1001 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1003 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1004 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1008 /* Calculate temporary vectorial force */
1009 tx = _mm_mul_ps(fscal,dx20);
1010 ty = _mm_mul_ps(fscal,dy20);
1011 tz = _mm_mul_ps(fscal,dz20);
1013 /* Update vectorial force */
1014 fix2 = _mm_add_ps(fix2,tx);
1015 fiy2 = _mm_add_ps(fiy2,ty);
1016 fiz2 = _mm_add_ps(fiz2,tz);
1018 fjx0 = _mm_add_ps(fjx0,tx);
1019 fjy0 = _mm_add_ps(fjy0,ty);
1020 fjz0 = _mm_add_ps(fjz0,tz);
1022 fjptrA = f+j_coord_offsetA;
1023 fjptrB = f+j_coord_offsetB;
1024 fjptrC = f+j_coord_offsetC;
1025 fjptrD = f+j_coord_offsetD;
1027 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1029 /* Inner loop uses 131 flops */
1032 if(jidx<j_index_end)
1035 /* Get j neighbor index, and coordinate index */
1036 jnrlistA = jjnr[jidx];
1037 jnrlistB = jjnr[jidx+1];
1038 jnrlistC = jjnr[jidx+2];
1039 jnrlistD = jjnr[jidx+3];
1040 /* Sign of each element will be negative for non-real atoms.
1041 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1042 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1044 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1045 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1046 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1047 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1048 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1049 j_coord_offsetA = DIM*jnrA;
1050 j_coord_offsetB = DIM*jnrB;
1051 j_coord_offsetC = DIM*jnrC;
1052 j_coord_offsetD = DIM*jnrD;
1054 /* load j atom coordinates */
1055 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1056 x+j_coord_offsetC,x+j_coord_offsetD,
1059 /* Calculate displacement vector */
1060 dx00 = _mm_sub_ps(ix0,jx0);
1061 dy00 = _mm_sub_ps(iy0,jy0);
1062 dz00 = _mm_sub_ps(iz0,jz0);
1063 dx10 = _mm_sub_ps(ix1,jx0);
1064 dy10 = _mm_sub_ps(iy1,jy0);
1065 dz10 = _mm_sub_ps(iz1,jz0);
1066 dx20 = _mm_sub_ps(ix2,jx0);
1067 dy20 = _mm_sub_ps(iy2,jy0);
1068 dz20 = _mm_sub_ps(iz2,jz0);
1070 /* Calculate squared distance and things based on it */
1071 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1072 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1073 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1075 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1076 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1077 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1079 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1080 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1081 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1083 /* Load parameters for j particles */
1084 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1085 charge+jnrC+0,charge+jnrD+0);
1086 vdwjidx0A = 2*vdwtype[jnrA+0];
1087 vdwjidx0B = 2*vdwtype[jnrB+0];
1088 vdwjidx0C = 2*vdwtype[jnrC+0];
1089 vdwjidx0D = 2*vdwtype[jnrD+0];
1091 fjx0 = _mm_setzero_ps();
1092 fjy0 = _mm_setzero_ps();
1093 fjz0 = _mm_setzero_ps();
1095 /**************************
1096 * CALCULATE INTERACTIONS *
1097 **************************/
1099 r00 = _mm_mul_ps(rsq00,rinv00);
1100 r00 = _mm_andnot_ps(dummy_mask,r00);
1102 /* Compute parameters for interactions between i and j atoms */
1103 qq00 = _mm_mul_ps(iq0,jq0);
1104 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1105 vdwparam+vdwioffset0+vdwjidx0B,
1106 vdwparam+vdwioffset0+vdwjidx0C,
1107 vdwparam+vdwioffset0+vdwjidx0D,
1110 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
1111 vdwgridparam+vdwioffset0+vdwjidx0B,
1112 vdwgridparam+vdwioffset0+vdwjidx0C,
1113 vdwgridparam+vdwioffset0+vdwjidx0D);
1115 /* EWALD ELECTROSTATICS */
1117 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1118 ewrt = _mm_mul_ps(r00,ewtabscale);
1119 ewitab = _mm_cvttps_epi32(ewrt);
1120 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1121 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1122 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1124 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1125 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1127 /* Analytical LJ-PME */
1128 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1129 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
1130 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
1131 exponent = gmx_simd_exp_r(ewcljrsq);
1132 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1133 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
1134 /* f6A = 6 * C6grid * (1 - poly) */
1135 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
1136 /* f6B = C6grid * exponent * beta^6 */
1137 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
1138 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1139 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);
1141 fscal = _mm_add_ps(felec,fvdw);
1143 fscal = _mm_andnot_ps(dummy_mask,fscal);
1145 /* Calculate temporary vectorial force */
1146 tx = _mm_mul_ps(fscal,dx00);
1147 ty = _mm_mul_ps(fscal,dy00);
1148 tz = _mm_mul_ps(fscal,dz00);
1150 /* Update vectorial force */
1151 fix0 = _mm_add_ps(fix0,tx);
1152 fiy0 = _mm_add_ps(fiy0,ty);
1153 fiz0 = _mm_add_ps(fiz0,tz);
1155 fjx0 = _mm_add_ps(fjx0,tx);
1156 fjy0 = _mm_add_ps(fjy0,ty);
1157 fjz0 = _mm_add_ps(fjz0,tz);
1159 /**************************
1160 * CALCULATE INTERACTIONS *
1161 **************************/
1163 r10 = _mm_mul_ps(rsq10,rinv10);
1164 r10 = _mm_andnot_ps(dummy_mask,r10);
1166 /* Compute parameters for interactions between i and j atoms */
1167 qq10 = _mm_mul_ps(iq1,jq0);
1169 /* EWALD ELECTROSTATICS */
1171 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1172 ewrt = _mm_mul_ps(r10,ewtabscale);
1173 ewitab = _mm_cvttps_epi32(ewrt);
1174 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1175 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1176 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1178 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1179 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1183 fscal = _mm_andnot_ps(dummy_mask,fscal);
1185 /* Calculate temporary vectorial force */
1186 tx = _mm_mul_ps(fscal,dx10);
1187 ty = _mm_mul_ps(fscal,dy10);
1188 tz = _mm_mul_ps(fscal,dz10);
1190 /* Update vectorial force */
1191 fix1 = _mm_add_ps(fix1,tx);
1192 fiy1 = _mm_add_ps(fiy1,ty);
1193 fiz1 = _mm_add_ps(fiz1,tz);
1195 fjx0 = _mm_add_ps(fjx0,tx);
1196 fjy0 = _mm_add_ps(fjy0,ty);
1197 fjz0 = _mm_add_ps(fjz0,tz);
1199 /**************************
1200 * CALCULATE INTERACTIONS *
1201 **************************/
1203 r20 = _mm_mul_ps(rsq20,rinv20);
1204 r20 = _mm_andnot_ps(dummy_mask,r20);
1206 /* Compute parameters for interactions between i and j atoms */
1207 qq20 = _mm_mul_ps(iq2,jq0);
1209 /* EWALD ELECTROSTATICS */
1211 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1212 ewrt = _mm_mul_ps(r20,ewtabscale);
1213 ewitab = _mm_cvttps_epi32(ewrt);
1214 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1215 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1216 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1218 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1219 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1223 fscal = _mm_andnot_ps(dummy_mask,fscal);
1225 /* Calculate temporary vectorial force */
1226 tx = _mm_mul_ps(fscal,dx20);
1227 ty = _mm_mul_ps(fscal,dy20);
1228 tz = _mm_mul_ps(fscal,dz20);
1230 /* Update vectorial force */
1231 fix2 = _mm_add_ps(fix2,tx);
1232 fiy2 = _mm_add_ps(fiy2,ty);
1233 fiz2 = _mm_add_ps(fiz2,tz);
1235 fjx0 = _mm_add_ps(fjx0,tx);
1236 fjy0 = _mm_add_ps(fjy0,ty);
1237 fjz0 = _mm_add_ps(fjz0,tz);
1239 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1240 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1241 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1242 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1244 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1246 /* Inner loop uses 134 flops */
1249 /* End of innermost loop */
1251 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1252 f+i_coord_offset,fshift+i_shift_offset);
1254 /* Increment number of inner iterations */
1255 inneriter += j_index_end - j_index_start;
1257 /* Outer loop uses 18 flops */
1260 /* Increment number of outer iterations */
1263 /* Update outer/inner flops */
1265 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*134);