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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_ElecEwSh_VdwLJEwSh_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_ElecEwSh_VdwLJEwSh_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 /* 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,
276 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
277 vdwgridparam+vdwioffset0+vdwjidx0B,
278 vdwgridparam+vdwioffset0+vdwjidx0C,
279 vdwgridparam+vdwioffset0+vdwjidx0D);
281 /* EWALD ELECTROSTATICS */
283 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
284 ewrt = _mm_mul_ps(r00,ewtabscale);
285 ewitab = _mm_cvttps_epi32(ewrt);
286 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
287 ewitab = _mm_slli_epi32(ewitab,2);
288 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
289 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
290 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
291 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
292 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
293 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
294 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
295 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec));
296 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
298 /* Analytical LJ-PME */
299 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
300 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
301 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
302 exponent = gmx_simd_exp_r(ewcljrsq);
303 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
304 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
305 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
306 vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix);
307 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
308 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),
309 _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));
310 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
311 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);
313 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
315 /* Update potential sum for this i atom from the interaction with this j atom. */
316 velec = _mm_and_ps(velec,cutoff_mask);
317 velecsum = _mm_add_ps(velecsum,velec);
318 vvdw = _mm_and_ps(vvdw,cutoff_mask);
319 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
321 fscal = _mm_add_ps(felec,fvdw);
323 fscal = _mm_and_ps(fscal,cutoff_mask);
325 /* Calculate temporary vectorial force */
326 tx = _mm_mul_ps(fscal,dx00);
327 ty = _mm_mul_ps(fscal,dy00);
328 tz = _mm_mul_ps(fscal,dz00);
330 /* Update vectorial force */
331 fix0 = _mm_add_ps(fix0,tx);
332 fiy0 = _mm_add_ps(fiy0,ty);
333 fiz0 = _mm_add_ps(fiz0,tz);
335 fjx0 = _mm_add_ps(fjx0,tx);
336 fjy0 = _mm_add_ps(fjy0,ty);
337 fjz0 = _mm_add_ps(fjz0,tz);
341 /**************************
342 * CALCULATE INTERACTIONS *
343 **************************/
345 if (gmx_mm_any_lt(rsq10,rcutoff2))
348 r10 = _mm_mul_ps(rsq10,rinv10);
350 /* Compute parameters for interactions between i and j atoms */
351 qq10 = _mm_mul_ps(iq1,jq0);
353 /* EWALD ELECTROSTATICS */
355 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
356 ewrt = _mm_mul_ps(r10,ewtabscale);
357 ewitab = _mm_cvttps_epi32(ewrt);
358 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
359 ewitab = _mm_slli_epi32(ewitab,2);
360 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
361 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
362 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
363 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
364 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
365 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
366 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
367 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec));
368 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
370 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
372 /* Update potential sum for this i atom from the interaction with this j atom. */
373 velec = _mm_and_ps(velec,cutoff_mask);
374 velecsum = _mm_add_ps(velecsum,velec);
378 fscal = _mm_and_ps(fscal,cutoff_mask);
380 /* Calculate temporary vectorial force */
381 tx = _mm_mul_ps(fscal,dx10);
382 ty = _mm_mul_ps(fscal,dy10);
383 tz = _mm_mul_ps(fscal,dz10);
385 /* Update vectorial force */
386 fix1 = _mm_add_ps(fix1,tx);
387 fiy1 = _mm_add_ps(fiy1,ty);
388 fiz1 = _mm_add_ps(fiz1,tz);
390 fjx0 = _mm_add_ps(fjx0,tx);
391 fjy0 = _mm_add_ps(fjy0,ty);
392 fjz0 = _mm_add_ps(fjz0,tz);
396 /**************************
397 * CALCULATE INTERACTIONS *
398 **************************/
400 if (gmx_mm_any_lt(rsq20,rcutoff2))
403 r20 = _mm_mul_ps(rsq20,rinv20);
405 /* Compute parameters for interactions between i and j atoms */
406 qq20 = _mm_mul_ps(iq2,jq0);
408 /* EWALD ELECTROSTATICS */
410 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
411 ewrt = _mm_mul_ps(r20,ewtabscale);
412 ewitab = _mm_cvttps_epi32(ewrt);
413 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
414 ewitab = _mm_slli_epi32(ewitab,2);
415 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
416 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
417 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
418 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
419 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
420 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
421 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
422 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec));
423 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
425 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
427 /* Update potential sum for this i atom from the interaction with this j atom. */
428 velec = _mm_and_ps(velec,cutoff_mask);
429 velecsum = _mm_add_ps(velecsum,velec);
433 fscal = _mm_and_ps(fscal,cutoff_mask);
435 /* Calculate temporary vectorial force */
436 tx = _mm_mul_ps(fscal,dx20);
437 ty = _mm_mul_ps(fscal,dy20);
438 tz = _mm_mul_ps(fscal,dz20);
440 /* Update vectorial force */
441 fix2 = _mm_add_ps(fix2,tx);
442 fiy2 = _mm_add_ps(fiy2,ty);
443 fiz2 = _mm_add_ps(fiz2,tz);
445 fjx0 = _mm_add_ps(fjx0,tx);
446 fjy0 = _mm_add_ps(fjy0,ty);
447 fjz0 = _mm_add_ps(fjz0,tz);
451 fjptrA = f+j_coord_offsetA;
452 fjptrB = f+j_coord_offsetB;
453 fjptrC = f+j_coord_offsetC;
454 fjptrD = f+j_coord_offsetD;
456 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
458 /* Inner loop uses 174 flops */
464 /* Get j neighbor index, and coordinate index */
465 jnrlistA = jjnr[jidx];
466 jnrlistB = jjnr[jidx+1];
467 jnrlistC = jjnr[jidx+2];
468 jnrlistD = jjnr[jidx+3];
469 /* Sign of each element will be negative for non-real atoms.
470 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
471 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
473 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
474 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
475 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
476 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
477 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
478 j_coord_offsetA = DIM*jnrA;
479 j_coord_offsetB = DIM*jnrB;
480 j_coord_offsetC = DIM*jnrC;
481 j_coord_offsetD = DIM*jnrD;
483 /* load j atom coordinates */
484 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
485 x+j_coord_offsetC,x+j_coord_offsetD,
488 /* Calculate displacement vector */
489 dx00 = _mm_sub_ps(ix0,jx0);
490 dy00 = _mm_sub_ps(iy0,jy0);
491 dz00 = _mm_sub_ps(iz0,jz0);
492 dx10 = _mm_sub_ps(ix1,jx0);
493 dy10 = _mm_sub_ps(iy1,jy0);
494 dz10 = _mm_sub_ps(iz1,jz0);
495 dx20 = _mm_sub_ps(ix2,jx0);
496 dy20 = _mm_sub_ps(iy2,jy0);
497 dz20 = _mm_sub_ps(iz2,jz0);
499 /* Calculate squared distance and things based on it */
500 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
501 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
502 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
504 rinv00 = gmx_mm_invsqrt_ps(rsq00);
505 rinv10 = gmx_mm_invsqrt_ps(rsq10);
506 rinv20 = gmx_mm_invsqrt_ps(rsq20);
508 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
509 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
510 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
512 /* Load parameters for j particles */
513 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
514 charge+jnrC+0,charge+jnrD+0);
515 vdwjidx0A = 2*vdwtype[jnrA+0];
516 vdwjidx0B = 2*vdwtype[jnrB+0];
517 vdwjidx0C = 2*vdwtype[jnrC+0];
518 vdwjidx0D = 2*vdwtype[jnrD+0];
520 fjx0 = _mm_setzero_ps();
521 fjy0 = _mm_setzero_ps();
522 fjz0 = _mm_setzero_ps();
524 /**************************
525 * CALCULATE INTERACTIONS *
526 **************************/
528 if (gmx_mm_any_lt(rsq00,rcutoff2))
531 r00 = _mm_mul_ps(rsq00,rinv00);
532 r00 = _mm_andnot_ps(dummy_mask,r00);
534 /* Compute parameters for interactions between i and j atoms */
535 qq00 = _mm_mul_ps(iq0,jq0);
536 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
537 vdwparam+vdwioffset0+vdwjidx0B,
538 vdwparam+vdwioffset0+vdwjidx0C,
539 vdwparam+vdwioffset0+vdwjidx0D,
542 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
543 vdwgridparam+vdwioffset0+vdwjidx0B,
544 vdwgridparam+vdwioffset0+vdwjidx0C,
545 vdwgridparam+vdwioffset0+vdwjidx0D);
547 /* EWALD ELECTROSTATICS */
549 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
550 ewrt = _mm_mul_ps(r00,ewtabscale);
551 ewitab = _mm_cvttps_epi32(ewrt);
552 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
553 ewitab = _mm_slli_epi32(ewitab,2);
554 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
555 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
556 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
557 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
558 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
559 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
560 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
561 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec));
562 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
564 /* Analytical LJ-PME */
565 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
566 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
567 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
568 exponent = gmx_simd_exp_r(ewcljrsq);
569 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
570 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
571 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
572 vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix);
573 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
574 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),
575 _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));
576 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
577 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);
579 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
581 /* Update potential sum for this i atom from the interaction with this j atom. */
582 velec = _mm_and_ps(velec,cutoff_mask);
583 velec = _mm_andnot_ps(dummy_mask,velec);
584 velecsum = _mm_add_ps(velecsum,velec);
585 vvdw = _mm_and_ps(vvdw,cutoff_mask);
586 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
587 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
589 fscal = _mm_add_ps(felec,fvdw);
591 fscal = _mm_and_ps(fscal,cutoff_mask);
593 fscal = _mm_andnot_ps(dummy_mask,fscal);
595 /* Calculate temporary vectorial force */
596 tx = _mm_mul_ps(fscal,dx00);
597 ty = _mm_mul_ps(fscal,dy00);
598 tz = _mm_mul_ps(fscal,dz00);
600 /* Update vectorial force */
601 fix0 = _mm_add_ps(fix0,tx);
602 fiy0 = _mm_add_ps(fiy0,ty);
603 fiz0 = _mm_add_ps(fiz0,tz);
605 fjx0 = _mm_add_ps(fjx0,tx);
606 fjy0 = _mm_add_ps(fjy0,ty);
607 fjz0 = _mm_add_ps(fjz0,tz);
611 /**************************
612 * CALCULATE INTERACTIONS *
613 **************************/
615 if (gmx_mm_any_lt(rsq10,rcutoff2))
618 r10 = _mm_mul_ps(rsq10,rinv10);
619 r10 = _mm_andnot_ps(dummy_mask,r10);
621 /* Compute parameters for interactions between i and j atoms */
622 qq10 = _mm_mul_ps(iq1,jq0);
624 /* EWALD ELECTROSTATICS */
626 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
627 ewrt = _mm_mul_ps(r10,ewtabscale);
628 ewitab = _mm_cvttps_epi32(ewrt);
629 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
630 ewitab = _mm_slli_epi32(ewitab,2);
631 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
632 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
633 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
634 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
635 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
636 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
637 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
638 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec));
639 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
641 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
643 /* Update potential sum for this i atom from the interaction with this j atom. */
644 velec = _mm_and_ps(velec,cutoff_mask);
645 velec = _mm_andnot_ps(dummy_mask,velec);
646 velecsum = _mm_add_ps(velecsum,velec);
650 fscal = _mm_and_ps(fscal,cutoff_mask);
652 fscal = _mm_andnot_ps(dummy_mask,fscal);
654 /* Calculate temporary vectorial force */
655 tx = _mm_mul_ps(fscal,dx10);
656 ty = _mm_mul_ps(fscal,dy10);
657 tz = _mm_mul_ps(fscal,dz10);
659 /* Update vectorial force */
660 fix1 = _mm_add_ps(fix1,tx);
661 fiy1 = _mm_add_ps(fiy1,ty);
662 fiz1 = _mm_add_ps(fiz1,tz);
664 fjx0 = _mm_add_ps(fjx0,tx);
665 fjy0 = _mm_add_ps(fjy0,ty);
666 fjz0 = _mm_add_ps(fjz0,tz);
670 /**************************
671 * CALCULATE INTERACTIONS *
672 **************************/
674 if (gmx_mm_any_lt(rsq20,rcutoff2))
677 r20 = _mm_mul_ps(rsq20,rinv20);
678 r20 = _mm_andnot_ps(dummy_mask,r20);
680 /* Compute parameters for interactions between i and j atoms */
681 qq20 = _mm_mul_ps(iq2,jq0);
683 /* EWALD ELECTROSTATICS */
685 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
686 ewrt = _mm_mul_ps(r20,ewtabscale);
687 ewitab = _mm_cvttps_epi32(ewrt);
688 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
689 ewitab = _mm_slli_epi32(ewitab,2);
690 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
691 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
692 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
693 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
694 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
695 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
696 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
697 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec));
698 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
700 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
702 /* Update potential sum for this i atom from the interaction with this j atom. */
703 velec = _mm_and_ps(velec,cutoff_mask);
704 velec = _mm_andnot_ps(dummy_mask,velec);
705 velecsum = _mm_add_ps(velecsum,velec);
709 fscal = _mm_and_ps(fscal,cutoff_mask);
711 fscal = _mm_andnot_ps(dummy_mask,fscal);
713 /* Calculate temporary vectorial force */
714 tx = _mm_mul_ps(fscal,dx20);
715 ty = _mm_mul_ps(fscal,dy20);
716 tz = _mm_mul_ps(fscal,dz20);
718 /* Update vectorial force */
719 fix2 = _mm_add_ps(fix2,tx);
720 fiy2 = _mm_add_ps(fiy2,ty);
721 fiz2 = _mm_add_ps(fiz2,tz);
723 fjx0 = _mm_add_ps(fjx0,tx);
724 fjy0 = _mm_add_ps(fjy0,ty);
725 fjz0 = _mm_add_ps(fjz0,tz);
729 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
730 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
731 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
732 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
734 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
736 /* Inner loop uses 177 flops */
739 /* End of innermost loop */
741 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
742 f+i_coord_offset,fshift+i_shift_offset);
745 /* Update potential energies */
746 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
747 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
749 /* Increment number of inner iterations */
750 inneriter += j_index_end - j_index_start;
752 /* Outer loop uses 20 flops */
755 /* Increment number of outer iterations */
758 /* Update outer/inner flops */
760 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*177);
763 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_F_sse4_1_single
764 * Electrostatics interaction: Ewald
765 * VdW interaction: LJEwald
766 * Geometry: Water3-Particle
767 * Calculate force/pot: Force
770 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_F_sse4_1_single
771 (t_nblist * gmx_restrict nlist,
772 rvec * gmx_restrict xx,
773 rvec * gmx_restrict ff,
774 t_forcerec * gmx_restrict fr,
775 t_mdatoms * gmx_restrict mdatoms,
776 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
777 t_nrnb * gmx_restrict nrnb)
779 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
780 * just 0 for non-waters.
781 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
782 * jnr indices corresponding to data put in the four positions in the SIMD register.
784 int i_shift_offset,i_coord_offset,outeriter,inneriter;
785 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
786 int jnrA,jnrB,jnrC,jnrD;
787 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
788 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
789 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
791 real *shiftvec,*fshift,*x,*f;
792 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
794 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
796 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
798 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
800 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
801 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
802 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
803 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
804 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
805 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
806 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
809 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
812 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
813 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
817 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
819 __m128 one_half = _mm_set1_ps(0.5);
820 __m128 minus_one = _mm_set1_ps(-1.0);
822 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
824 __m128 dummy_mask,cutoff_mask;
825 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
826 __m128 one = _mm_set1_ps(1.0);
827 __m128 two = _mm_set1_ps(2.0);
833 jindex = nlist->jindex;
835 shiftidx = nlist->shift;
837 shiftvec = fr->shift_vec[0];
838 fshift = fr->fshift[0];
839 facel = _mm_set1_ps(fr->epsfac);
840 charge = mdatoms->chargeA;
841 nvdwtype = fr->ntype;
843 vdwtype = mdatoms->typeA;
844 vdwgridparam = fr->ljpme_c6grid;
845 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
846 ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
847 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
849 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
850 ewtab = fr->ic->tabq_coul_F;
851 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
852 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
854 /* Setup water-specific parameters */
855 inr = nlist->iinr[0];
856 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
857 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
858 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
859 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
861 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
862 rcutoff_scalar = fr->rcoulomb;
863 rcutoff = _mm_set1_ps(rcutoff_scalar);
864 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
866 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
867 rvdw = _mm_set1_ps(fr->rvdw);
869 /* Avoid stupid compiler warnings */
870 jnrA = jnrB = jnrC = jnrD = 0;
879 for(iidx=0;iidx<4*DIM;iidx++)
884 /* Start outer loop over neighborlists */
885 for(iidx=0; iidx<nri; iidx++)
887 /* Load shift vector for this list */
888 i_shift_offset = DIM*shiftidx[iidx];
890 /* Load limits for loop over neighbors */
891 j_index_start = jindex[iidx];
892 j_index_end = jindex[iidx+1];
894 /* Get outer coordinate index */
896 i_coord_offset = DIM*inr;
898 /* Load i particle coords and add shift vector */
899 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
900 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
902 fix0 = _mm_setzero_ps();
903 fiy0 = _mm_setzero_ps();
904 fiz0 = _mm_setzero_ps();
905 fix1 = _mm_setzero_ps();
906 fiy1 = _mm_setzero_ps();
907 fiz1 = _mm_setzero_ps();
908 fix2 = _mm_setzero_ps();
909 fiy2 = _mm_setzero_ps();
910 fiz2 = _mm_setzero_ps();
912 /* Start inner kernel loop */
913 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
916 /* Get j neighbor index, and coordinate index */
921 j_coord_offsetA = DIM*jnrA;
922 j_coord_offsetB = DIM*jnrB;
923 j_coord_offsetC = DIM*jnrC;
924 j_coord_offsetD = DIM*jnrD;
926 /* load j atom coordinates */
927 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
928 x+j_coord_offsetC,x+j_coord_offsetD,
931 /* Calculate displacement vector */
932 dx00 = _mm_sub_ps(ix0,jx0);
933 dy00 = _mm_sub_ps(iy0,jy0);
934 dz00 = _mm_sub_ps(iz0,jz0);
935 dx10 = _mm_sub_ps(ix1,jx0);
936 dy10 = _mm_sub_ps(iy1,jy0);
937 dz10 = _mm_sub_ps(iz1,jz0);
938 dx20 = _mm_sub_ps(ix2,jx0);
939 dy20 = _mm_sub_ps(iy2,jy0);
940 dz20 = _mm_sub_ps(iz2,jz0);
942 /* Calculate squared distance and things based on it */
943 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
944 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
945 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
947 rinv00 = gmx_mm_invsqrt_ps(rsq00);
948 rinv10 = gmx_mm_invsqrt_ps(rsq10);
949 rinv20 = gmx_mm_invsqrt_ps(rsq20);
951 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
952 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
953 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
955 /* Load parameters for j particles */
956 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
957 charge+jnrC+0,charge+jnrD+0);
958 vdwjidx0A = 2*vdwtype[jnrA+0];
959 vdwjidx0B = 2*vdwtype[jnrB+0];
960 vdwjidx0C = 2*vdwtype[jnrC+0];
961 vdwjidx0D = 2*vdwtype[jnrD+0];
963 fjx0 = _mm_setzero_ps();
964 fjy0 = _mm_setzero_ps();
965 fjz0 = _mm_setzero_ps();
967 /**************************
968 * CALCULATE INTERACTIONS *
969 **************************/
971 if (gmx_mm_any_lt(rsq00,rcutoff2))
974 r00 = _mm_mul_ps(rsq00,rinv00);
976 /* Compute parameters for interactions between i and j atoms */
977 qq00 = _mm_mul_ps(iq0,jq0);
978 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
979 vdwparam+vdwioffset0+vdwjidx0B,
980 vdwparam+vdwioffset0+vdwjidx0C,
981 vdwparam+vdwioffset0+vdwjidx0D,
984 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
985 vdwgridparam+vdwioffset0+vdwjidx0B,
986 vdwgridparam+vdwioffset0+vdwjidx0C,
987 vdwgridparam+vdwioffset0+vdwjidx0D);
989 /* EWALD ELECTROSTATICS */
991 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
992 ewrt = _mm_mul_ps(r00,ewtabscale);
993 ewitab = _mm_cvttps_epi32(ewrt);
994 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
995 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
996 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
998 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
999 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1001 /* Analytical LJ-PME */
1002 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1003 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
1004 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
1005 exponent = gmx_simd_exp_r(ewcljrsq);
1006 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1007 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
1008 /* f6A = 6 * C6grid * (1 - poly) */
1009 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
1010 /* f6B = C6grid * exponent * beta^6 */
1011 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
1012 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1013 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);
1015 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1017 fscal = _mm_add_ps(felec,fvdw);
1019 fscal = _mm_and_ps(fscal,cutoff_mask);
1021 /* Calculate temporary vectorial force */
1022 tx = _mm_mul_ps(fscal,dx00);
1023 ty = _mm_mul_ps(fscal,dy00);
1024 tz = _mm_mul_ps(fscal,dz00);
1026 /* Update vectorial force */
1027 fix0 = _mm_add_ps(fix0,tx);
1028 fiy0 = _mm_add_ps(fiy0,ty);
1029 fiz0 = _mm_add_ps(fiz0,tz);
1031 fjx0 = _mm_add_ps(fjx0,tx);
1032 fjy0 = _mm_add_ps(fjy0,ty);
1033 fjz0 = _mm_add_ps(fjz0,tz);
1037 /**************************
1038 * CALCULATE INTERACTIONS *
1039 **************************/
1041 if (gmx_mm_any_lt(rsq10,rcutoff2))
1044 r10 = _mm_mul_ps(rsq10,rinv10);
1046 /* Compute parameters for interactions between i and j atoms */
1047 qq10 = _mm_mul_ps(iq1,jq0);
1049 /* EWALD ELECTROSTATICS */
1051 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1052 ewrt = _mm_mul_ps(r10,ewtabscale);
1053 ewitab = _mm_cvttps_epi32(ewrt);
1054 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1055 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1056 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1058 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1059 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1061 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1065 fscal = _mm_and_ps(fscal,cutoff_mask);
1067 /* Calculate temporary vectorial force */
1068 tx = _mm_mul_ps(fscal,dx10);
1069 ty = _mm_mul_ps(fscal,dy10);
1070 tz = _mm_mul_ps(fscal,dz10);
1072 /* Update vectorial force */
1073 fix1 = _mm_add_ps(fix1,tx);
1074 fiy1 = _mm_add_ps(fiy1,ty);
1075 fiz1 = _mm_add_ps(fiz1,tz);
1077 fjx0 = _mm_add_ps(fjx0,tx);
1078 fjy0 = _mm_add_ps(fjy0,ty);
1079 fjz0 = _mm_add_ps(fjz0,tz);
1083 /**************************
1084 * CALCULATE INTERACTIONS *
1085 **************************/
1087 if (gmx_mm_any_lt(rsq20,rcutoff2))
1090 r20 = _mm_mul_ps(rsq20,rinv20);
1092 /* Compute parameters for interactions between i and j atoms */
1093 qq20 = _mm_mul_ps(iq2,jq0);
1095 /* EWALD ELECTROSTATICS */
1097 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1098 ewrt = _mm_mul_ps(r20,ewtabscale);
1099 ewitab = _mm_cvttps_epi32(ewrt);
1100 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1101 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1102 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1104 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1105 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1107 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1111 fscal = _mm_and_ps(fscal,cutoff_mask);
1113 /* Calculate temporary vectorial force */
1114 tx = _mm_mul_ps(fscal,dx20);
1115 ty = _mm_mul_ps(fscal,dy20);
1116 tz = _mm_mul_ps(fscal,dz20);
1118 /* Update vectorial force */
1119 fix2 = _mm_add_ps(fix2,tx);
1120 fiy2 = _mm_add_ps(fiy2,ty);
1121 fiz2 = _mm_add_ps(fiz2,tz);
1123 fjx0 = _mm_add_ps(fjx0,tx);
1124 fjy0 = _mm_add_ps(fjy0,ty);
1125 fjz0 = _mm_add_ps(fjz0,tz);
1129 fjptrA = f+j_coord_offsetA;
1130 fjptrB = f+j_coord_offsetB;
1131 fjptrC = f+j_coord_offsetC;
1132 fjptrD = f+j_coord_offsetD;
1134 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1136 /* Inner loop uses 140 flops */
1139 if(jidx<j_index_end)
1142 /* Get j neighbor index, and coordinate index */
1143 jnrlistA = jjnr[jidx];
1144 jnrlistB = jjnr[jidx+1];
1145 jnrlistC = jjnr[jidx+2];
1146 jnrlistD = jjnr[jidx+3];
1147 /* Sign of each element will be negative for non-real atoms.
1148 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1149 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1151 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1152 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1153 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1154 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1155 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1156 j_coord_offsetA = DIM*jnrA;
1157 j_coord_offsetB = DIM*jnrB;
1158 j_coord_offsetC = DIM*jnrC;
1159 j_coord_offsetD = DIM*jnrD;
1161 /* load j atom coordinates */
1162 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1163 x+j_coord_offsetC,x+j_coord_offsetD,
1166 /* Calculate displacement vector */
1167 dx00 = _mm_sub_ps(ix0,jx0);
1168 dy00 = _mm_sub_ps(iy0,jy0);
1169 dz00 = _mm_sub_ps(iz0,jz0);
1170 dx10 = _mm_sub_ps(ix1,jx0);
1171 dy10 = _mm_sub_ps(iy1,jy0);
1172 dz10 = _mm_sub_ps(iz1,jz0);
1173 dx20 = _mm_sub_ps(ix2,jx0);
1174 dy20 = _mm_sub_ps(iy2,jy0);
1175 dz20 = _mm_sub_ps(iz2,jz0);
1177 /* Calculate squared distance and things based on it */
1178 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1179 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1180 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1182 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1183 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1184 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1186 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1187 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1188 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1190 /* Load parameters for j particles */
1191 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1192 charge+jnrC+0,charge+jnrD+0);
1193 vdwjidx0A = 2*vdwtype[jnrA+0];
1194 vdwjidx0B = 2*vdwtype[jnrB+0];
1195 vdwjidx0C = 2*vdwtype[jnrC+0];
1196 vdwjidx0D = 2*vdwtype[jnrD+0];
1198 fjx0 = _mm_setzero_ps();
1199 fjy0 = _mm_setzero_ps();
1200 fjz0 = _mm_setzero_ps();
1202 /**************************
1203 * CALCULATE INTERACTIONS *
1204 **************************/
1206 if (gmx_mm_any_lt(rsq00,rcutoff2))
1209 r00 = _mm_mul_ps(rsq00,rinv00);
1210 r00 = _mm_andnot_ps(dummy_mask,r00);
1212 /* Compute parameters for interactions between i and j atoms */
1213 qq00 = _mm_mul_ps(iq0,jq0);
1214 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1215 vdwparam+vdwioffset0+vdwjidx0B,
1216 vdwparam+vdwioffset0+vdwjidx0C,
1217 vdwparam+vdwioffset0+vdwjidx0D,
1220 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
1221 vdwgridparam+vdwioffset0+vdwjidx0B,
1222 vdwgridparam+vdwioffset0+vdwjidx0C,
1223 vdwgridparam+vdwioffset0+vdwjidx0D);
1225 /* EWALD ELECTROSTATICS */
1227 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1228 ewrt = _mm_mul_ps(r00,ewtabscale);
1229 ewitab = _mm_cvttps_epi32(ewrt);
1230 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1231 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1232 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1234 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1235 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1237 /* Analytical LJ-PME */
1238 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1239 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
1240 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
1241 exponent = gmx_simd_exp_r(ewcljrsq);
1242 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1243 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
1244 /* f6A = 6 * C6grid * (1 - poly) */
1245 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
1246 /* f6B = C6grid * exponent * beta^6 */
1247 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
1248 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1249 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);
1251 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1253 fscal = _mm_add_ps(felec,fvdw);
1255 fscal = _mm_and_ps(fscal,cutoff_mask);
1257 fscal = _mm_andnot_ps(dummy_mask,fscal);
1259 /* Calculate temporary vectorial force */
1260 tx = _mm_mul_ps(fscal,dx00);
1261 ty = _mm_mul_ps(fscal,dy00);
1262 tz = _mm_mul_ps(fscal,dz00);
1264 /* Update vectorial force */
1265 fix0 = _mm_add_ps(fix0,tx);
1266 fiy0 = _mm_add_ps(fiy0,ty);
1267 fiz0 = _mm_add_ps(fiz0,tz);
1269 fjx0 = _mm_add_ps(fjx0,tx);
1270 fjy0 = _mm_add_ps(fjy0,ty);
1271 fjz0 = _mm_add_ps(fjz0,tz);
1275 /**************************
1276 * CALCULATE INTERACTIONS *
1277 **************************/
1279 if (gmx_mm_any_lt(rsq10,rcutoff2))
1282 r10 = _mm_mul_ps(rsq10,rinv10);
1283 r10 = _mm_andnot_ps(dummy_mask,r10);
1285 /* Compute parameters for interactions between i and j atoms */
1286 qq10 = _mm_mul_ps(iq1,jq0);
1288 /* EWALD ELECTROSTATICS */
1290 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1291 ewrt = _mm_mul_ps(r10,ewtabscale);
1292 ewitab = _mm_cvttps_epi32(ewrt);
1293 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1294 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1295 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1297 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1298 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1300 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1304 fscal = _mm_and_ps(fscal,cutoff_mask);
1306 fscal = _mm_andnot_ps(dummy_mask,fscal);
1308 /* Calculate temporary vectorial force */
1309 tx = _mm_mul_ps(fscal,dx10);
1310 ty = _mm_mul_ps(fscal,dy10);
1311 tz = _mm_mul_ps(fscal,dz10);
1313 /* Update vectorial force */
1314 fix1 = _mm_add_ps(fix1,tx);
1315 fiy1 = _mm_add_ps(fiy1,ty);
1316 fiz1 = _mm_add_ps(fiz1,tz);
1318 fjx0 = _mm_add_ps(fjx0,tx);
1319 fjy0 = _mm_add_ps(fjy0,ty);
1320 fjz0 = _mm_add_ps(fjz0,tz);
1324 /**************************
1325 * CALCULATE INTERACTIONS *
1326 **************************/
1328 if (gmx_mm_any_lt(rsq20,rcutoff2))
1331 r20 = _mm_mul_ps(rsq20,rinv20);
1332 r20 = _mm_andnot_ps(dummy_mask,r20);
1334 /* Compute parameters for interactions between i and j atoms */
1335 qq20 = _mm_mul_ps(iq2,jq0);
1337 /* EWALD ELECTROSTATICS */
1339 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1340 ewrt = _mm_mul_ps(r20,ewtabscale);
1341 ewitab = _mm_cvttps_epi32(ewrt);
1342 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1343 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1344 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1346 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1347 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1349 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1353 fscal = _mm_and_ps(fscal,cutoff_mask);
1355 fscal = _mm_andnot_ps(dummy_mask,fscal);
1357 /* Calculate temporary vectorial force */
1358 tx = _mm_mul_ps(fscal,dx20);
1359 ty = _mm_mul_ps(fscal,dy20);
1360 tz = _mm_mul_ps(fscal,dz20);
1362 /* Update vectorial force */
1363 fix2 = _mm_add_ps(fix2,tx);
1364 fiy2 = _mm_add_ps(fiy2,ty);
1365 fiz2 = _mm_add_ps(fiz2,tz);
1367 fjx0 = _mm_add_ps(fjx0,tx);
1368 fjy0 = _mm_add_ps(fjy0,ty);
1369 fjz0 = _mm_add_ps(fjz0,tz);
1373 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1374 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1375 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1376 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1378 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1380 /* Inner loop uses 143 flops */
1383 /* End of innermost loop */
1385 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1386 f+i_coord_offset,fshift+i_shift_offset);
1388 /* Increment number of inner iterations */
1389 inneriter += j_index_end - j_index_start;
1391 /* Outer loop uses 18 flops */
1394 /* Increment number of outer iterations */
1397 /* Update outer/inner flops */
1399 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*143);