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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_sse2_single.h"
50 #include "kernelutil_x86_sse2_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_VF_sse2_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LJEwald
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_VF_sse2_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
84 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
91 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
92 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
93 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
94 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
95 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
96 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
99 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
102 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
103 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
107 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
109 __m128 one_half = _mm_set1_ps(0.5);
110 __m128 minus_one = _mm_set1_ps(-1.0);
112 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
114 __m128 dummy_mask,cutoff_mask;
115 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
116 __m128 one = _mm_set1_ps(1.0);
117 __m128 two = _mm_set1_ps(2.0);
123 jindex = nlist->jindex;
125 shiftidx = nlist->shift;
127 shiftvec = fr->shift_vec[0];
128 fshift = fr->fshift[0];
129 facel = _mm_set1_ps(fr->epsfac);
130 charge = mdatoms->chargeA;
131 nvdwtype = fr->ntype;
133 vdwtype = mdatoms->typeA;
134 vdwgridparam = fr->ljpme_c6grid;
135 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
136 ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
137 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
139 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
140 ewtab = fr->ic->tabq_coul_FDV0;
141 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
142 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
144 /* Setup water-specific parameters */
145 inr = nlist->iinr[0];
146 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
147 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
148 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
149 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
151 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
152 rcutoff_scalar = fr->rcoulomb;
153 rcutoff = _mm_set1_ps(rcutoff_scalar);
154 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
156 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
157 rvdw = _mm_set1_ps(fr->rvdw);
159 /* Avoid stupid compiler warnings */
160 jnrA = jnrB = jnrC = jnrD = 0;
169 for(iidx=0;iidx<4*DIM;iidx++)
174 /* Start outer loop over neighborlists */
175 for(iidx=0; iidx<nri; iidx++)
177 /* Load shift vector for this list */
178 i_shift_offset = DIM*shiftidx[iidx];
180 /* Load limits for loop over neighbors */
181 j_index_start = jindex[iidx];
182 j_index_end = jindex[iidx+1];
184 /* Get outer coordinate index */
186 i_coord_offset = DIM*inr;
188 /* Load i particle coords and add shift vector */
189 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
190 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
192 fix0 = _mm_setzero_ps();
193 fiy0 = _mm_setzero_ps();
194 fiz0 = _mm_setzero_ps();
195 fix1 = _mm_setzero_ps();
196 fiy1 = _mm_setzero_ps();
197 fiz1 = _mm_setzero_ps();
198 fix2 = _mm_setzero_ps();
199 fiy2 = _mm_setzero_ps();
200 fiz2 = _mm_setzero_ps();
202 /* Reset potential sums */
203 velecsum = _mm_setzero_ps();
204 vvdwsum = _mm_setzero_ps();
206 /* Start inner kernel loop */
207 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
210 /* Get j neighbor index, and coordinate index */
215 j_coord_offsetA = DIM*jnrA;
216 j_coord_offsetB = DIM*jnrB;
217 j_coord_offsetC = DIM*jnrC;
218 j_coord_offsetD = DIM*jnrD;
220 /* load j atom coordinates */
221 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
222 x+j_coord_offsetC,x+j_coord_offsetD,
225 /* Calculate displacement vector */
226 dx00 = _mm_sub_ps(ix0,jx0);
227 dy00 = _mm_sub_ps(iy0,jy0);
228 dz00 = _mm_sub_ps(iz0,jz0);
229 dx10 = _mm_sub_ps(ix1,jx0);
230 dy10 = _mm_sub_ps(iy1,jy0);
231 dz10 = _mm_sub_ps(iz1,jz0);
232 dx20 = _mm_sub_ps(ix2,jx0);
233 dy20 = _mm_sub_ps(iy2,jy0);
234 dz20 = _mm_sub_ps(iz2,jz0);
236 /* Calculate squared distance and things based on it */
237 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
238 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
239 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
241 rinv00 = gmx_mm_invsqrt_ps(rsq00);
242 rinv10 = gmx_mm_invsqrt_ps(rsq10);
243 rinv20 = gmx_mm_invsqrt_ps(rsq20);
245 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
246 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
247 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
249 /* Load parameters for j particles */
250 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
251 charge+jnrC+0,charge+jnrD+0);
252 vdwjidx0A = 2*vdwtype[jnrA+0];
253 vdwjidx0B = 2*vdwtype[jnrB+0];
254 vdwjidx0C = 2*vdwtype[jnrC+0];
255 vdwjidx0D = 2*vdwtype[jnrD+0];
257 fjx0 = _mm_setzero_ps();
258 fjy0 = _mm_setzero_ps();
259 fjz0 = _mm_setzero_ps();
261 /**************************
262 * CALCULATE INTERACTIONS *
263 **************************/
265 if (gmx_mm_any_lt(rsq00,rcutoff2))
268 r00 = _mm_mul_ps(rsq00,rinv00);
270 /* Compute parameters for interactions between i and j atoms */
271 qq00 = _mm_mul_ps(iq0,jq0);
272 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
273 vdwparam+vdwioffset0+vdwjidx0B,
274 vdwparam+vdwioffset0+vdwjidx0C,
275 vdwparam+vdwioffset0+vdwjidx0D,
277 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
278 vdwgridparam+vdwioffset0+vdwjidx0B,
279 vdwgridparam+vdwioffset0+vdwjidx0C,
280 vdwgridparam+vdwioffset0+vdwjidx0D);
282 /* EWALD ELECTROSTATICS */
284 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
285 ewrt = _mm_mul_ps(r00,ewtabscale);
286 ewitab = _mm_cvttps_epi32(ewrt);
287 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
288 ewitab = _mm_slli_epi32(ewitab,2);
289 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
290 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
291 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
292 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
293 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
294 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
295 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
296 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_sub_ps(rinv00,sh_ewald),velec));
297 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
299 /* Analytical LJ-PME */
300 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
301 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
302 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
303 exponent = gmx_simd_exp_r(ewcljrsq);
304 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
305 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
306 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
307 vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix);
308 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
309 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) ,
310 _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));
311 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
312 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);
314 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
316 /* Update potential sum for this i atom from the interaction with this j atom. */
317 velec = _mm_and_ps(velec,cutoff_mask);
318 velecsum = _mm_add_ps(velecsum,velec);
319 vvdw = _mm_and_ps(vvdw,cutoff_mask);
320 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
322 fscal = _mm_add_ps(felec,fvdw);
324 fscal = _mm_and_ps(fscal,cutoff_mask);
326 /* Calculate temporary vectorial force */
327 tx = _mm_mul_ps(fscal,dx00);
328 ty = _mm_mul_ps(fscal,dy00);
329 tz = _mm_mul_ps(fscal,dz00);
331 /* Update vectorial force */
332 fix0 = _mm_add_ps(fix0,tx);
333 fiy0 = _mm_add_ps(fiy0,ty);
334 fiz0 = _mm_add_ps(fiz0,tz);
336 fjx0 = _mm_add_ps(fjx0,tx);
337 fjy0 = _mm_add_ps(fjy0,ty);
338 fjz0 = _mm_add_ps(fjz0,tz);
342 /**************************
343 * CALCULATE INTERACTIONS *
344 **************************/
346 if (gmx_mm_any_lt(rsq10,rcutoff2))
349 r10 = _mm_mul_ps(rsq10,rinv10);
351 /* Compute parameters for interactions between i and j atoms */
352 qq10 = _mm_mul_ps(iq1,jq0);
354 /* EWALD ELECTROSTATICS */
356 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
357 ewrt = _mm_mul_ps(r10,ewtabscale);
358 ewitab = _mm_cvttps_epi32(ewrt);
359 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
360 ewitab = _mm_slli_epi32(ewitab,2);
361 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
362 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
363 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
364 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
365 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
366 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
367 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
368 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_sub_ps(rinv10,sh_ewald),velec));
369 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
371 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
373 /* Update potential sum for this i atom from the interaction with this j atom. */
374 velec = _mm_and_ps(velec,cutoff_mask);
375 velecsum = _mm_add_ps(velecsum,velec);
379 fscal = _mm_and_ps(fscal,cutoff_mask);
381 /* Calculate temporary vectorial force */
382 tx = _mm_mul_ps(fscal,dx10);
383 ty = _mm_mul_ps(fscal,dy10);
384 tz = _mm_mul_ps(fscal,dz10);
386 /* Update vectorial force */
387 fix1 = _mm_add_ps(fix1,tx);
388 fiy1 = _mm_add_ps(fiy1,ty);
389 fiz1 = _mm_add_ps(fiz1,tz);
391 fjx0 = _mm_add_ps(fjx0,tx);
392 fjy0 = _mm_add_ps(fjy0,ty);
393 fjz0 = _mm_add_ps(fjz0,tz);
397 /**************************
398 * CALCULATE INTERACTIONS *
399 **************************/
401 if (gmx_mm_any_lt(rsq20,rcutoff2))
404 r20 = _mm_mul_ps(rsq20,rinv20);
406 /* Compute parameters for interactions between i and j atoms */
407 qq20 = _mm_mul_ps(iq2,jq0);
409 /* EWALD ELECTROSTATICS */
411 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
412 ewrt = _mm_mul_ps(r20,ewtabscale);
413 ewitab = _mm_cvttps_epi32(ewrt);
414 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
415 ewitab = _mm_slli_epi32(ewitab,2);
416 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
417 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
418 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
419 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
420 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
421 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
422 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
423 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_sub_ps(rinv20,sh_ewald),velec));
424 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
426 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
428 /* Update potential sum for this i atom from the interaction with this j atom. */
429 velec = _mm_and_ps(velec,cutoff_mask);
430 velecsum = _mm_add_ps(velecsum,velec);
434 fscal = _mm_and_ps(fscal,cutoff_mask);
436 /* Calculate temporary vectorial force */
437 tx = _mm_mul_ps(fscal,dx20);
438 ty = _mm_mul_ps(fscal,dy20);
439 tz = _mm_mul_ps(fscal,dz20);
441 /* Update vectorial force */
442 fix2 = _mm_add_ps(fix2,tx);
443 fiy2 = _mm_add_ps(fiy2,ty);
444 fiz2 = _mm_add_ps(fiz2,tz);
446 fjx0 = _mm_add_ps(fjx0,tx);
447 fjy0 = _mm_add_ps(fjy0,ty);
448 fjz0 = _mm_add_ps(fjz0,tz);
452 fjptrA = f+j_coord_offsetA;
453 fjptrB = f+j_coord_offsetB;
454 fjptrC = f+j_coord_offsetC;
455 fjptrD = f+j_coord_offsetD;
457 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
459 /* Inner loop uses 174 flops */
465 /* Get j neighbor index, and coordinate index */
466 jnrlistA = jjnr[jidx];
467 jnrlistB = jjnr[jidx+1];
468 jnrlistC = jjnr[jidx+2];
469 jnrlistD = jjnr[jidx+3];
470 /* Sign of each element will be negative for non-real atoms.
471 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
472 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
474 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
475 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
476 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
477 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
478 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
479 j_coord_offsetA = DIM*jnrA;
480 j_coord_offsetB = DIM*jnrB;
481 j_coord_offsetC = DIM*jnrC;
482 j_coord_offsetD = DIM*jnrD;
484 /* load j atom coordinates */
485 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
486 x+j_coord_offsetC,x+j_coord_offsetD,
489 /* Calculate displacement vector */
490 dx00 = _mm_sub_ps(ix0,jx0);
491 dy00 = _mm_sub_ps(iy0,jy0);
492 dz00 = _mm_sub_ps(iz0,jz0);
493 dx10 = _mm_sub_ps(ix1,jx0);
494 dy10 = _mm_sub_ps(iy1,jy0);
495 dz10 = _mm_sub_ps(iz1,jz0);
496 dx20 = _mm_sub_ps(ix2,jx0);
497 dy20 = _mm_sub_ps(iy2,jy0);
498 dz20 = _mm_sub_ps(iz2,jz0);
500 /* Calculate squared distance and things based on it */
501 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
502 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
503 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
505 rinv00 = gmx_mm_invsqrt_ps(rsq00);
506 rinv10 = gmx_mm_invsqrt_ps(rsq10);
507 rinv20 = gmx_mm_invsqrt_ps(rsq20);
509 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
510 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
511 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
513 /* Load parameters for j particles */
514 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
515 charge+jnrC+0,charge+jnrD+0);
516 vdwjidx0A = 2*vdwtype[jnrA+0];
517 vdwjidx0B = 2*vdwtype[jnrB+0];
518 vdwjidx0C = 2*vdwtype[jnrC+0];
519 vdwjidx0D = 2*vdwtype[jnrD+0];
521 fjx0 = _mm_setzero_ps();
522 fjy0 = _mm_setzero_ps();
523 fjz0 = _mm_setzero_ps();
525 /**************************
526 * CALCULATE INTERACTIONS *
527 **************************/
529 if (gmx_mm_any_lt(rsq00,rcutoff2))
532 r00 = _mm_mul_ps(rsq00,rinv00);
533 r00 = _mm_andnot_ps(dummy_mask,r00);
535 /* Compute parameters for interactions between i and j atoms */
536 qq00 = _mm_mul_ps(iq0,jq0);
537 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
538 vdwparam+vdwioffset0+vdwjidx0B,
539 vdwparam+vdwioffset0+vdwjidx0C,
540 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_cvtepi32_ps(ewitab));
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_cvtepi32_ps(ewitab));
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_cvtepi32_ps(ewitab));
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_sse2_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_sse2_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,
983 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
984 vdwgridparam+vdwioffset0+vdwjidx0B,
985 vdwgridparam+vdwioffset0+vdwjidx0C,
986 vdwgridparam+vdwioffset0+vdwjidx0D);
988 /* EWALD ELECTROSTATICS */
990 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
991 ewrt = _mm_mul_ps(r00,ewtabscale);
992 ewitab = _mm_cvttps_epi32(ewrt);
993 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
994 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
995 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
997 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
998 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1000 /* Analytical LJ-PME */
1001 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1002 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
1003 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
1004 exponent = gmx_simd_exp_r(ewcljrsq);
1005 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1006 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
1007 /* f6A = 6 * C6grid * (1 - poly) */
1008 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
1009 /* f6B = C6grid * exponent * beta^6 */
1010 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
1011 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1012 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);
1014 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1016 fscal = _mm_add_ps(felec,fvdw);
1018 fscal = _mm_and_ps(fscal,cutoff_mask);
1020 /* Calculate temporary vectorial force */
1021 tx = _mm_mul_ps(fscal,dx00);
1022 ty = _mm_mul_ps(fscal,dy00);
1023 tz = _mm_mul_ps(fscal,dz00);
1025 /* Update vectorial force */
1026 fix0 = _mm_add_ps(fix0,tx);
1027 fiy0 = _mm_add_ps(fiy0,ty);
1028 fiz0 = _mm_add_ps(fiz0,tz);
1030 fjx0 = _mm_add_ps(fjx0,tx);
1031 fjy0 = _mm_add_ps(fjy0,ty);
1032 fjz0 = _mm_add_ps(fjz0,tz);
1036 /**************************
1037 * CALCULATE INTERACTIONS *
1038 **************************/
1040 if (gmx_mm_any_lt(rsq10,rcutoff2))
1043 r10 = _mm_mul_ps(rsq10,rinv10);
1045 /* Compute parameters for interactions between i and j atoms */
1046 qq10 = _mm_mul_ps(iq1,jq0);
1048 /* EWALD ELECTROSTATICS */
1050 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1051 ewrt = _mm_mul_ps(r10,ewtabscale);
1052 ewitab = _mm_cvttps_epi32(ewrt);
1053 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1054 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1055 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1057 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1058 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1060 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1064 fscal = _mm_and_ps(fscal,cutoff_mask);
1066 /* Calculate temporary vectorial force */
1067 tx = _mm_mul_ps(fscal,dx10);
1068 ty = _mm_mul_ps(fscal,dy10);
1069 tz = _mm_mul_ps(fscal,dz10);
1071 /* Update vectorial force */
1072 fix1 = _mm_add_ps(fix1,tx);
1073 fiy1 = _mm_add_ps(fiy1,ty);
1074 fiz1 = _mm_add_ps(fiz1,tz);
1076 fjx0 = _mm_add_ps(fjx0,tx);
1077 fjy0 = _mm_add_ps(fjy0,ty);
1078 fjz0 = _mm_add_ps(fjz0,tz);
1082 /**************************
1083 * CALCULATE INTERACTIONS *
1084 **************************/
1086 if (gmx_mm_any_lt(rsq20,rcutoff2))
1089 r20 = _mm_mul_ps(rsq20,rinv20);
1091 /* Compute parameters for interactions between i and j atoms */
1092 qq20 = _mm_mul_ps(iq2,jq0);
1094 /* EWALD ELECTROSTATICS */
1096 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1097 ewrt = _mm_mul_ps(r20,ewtabscale);
1098 ewitab = _mm_cvttps_epi32(ewrt);
1099 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1100 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1101 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1103 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1104 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1106 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1110 fscal = _mm_and_ps(fscal,cutoff_mask);
1112 /* Calculate temporary vectorial force */
1113 tx = _mm_mul_ps(fscal,dx20);
1114 ty = _mm_mul_ps(fscal,dy20);
1115 tz = _mm_mul_ps(fscal,dz20);
1117 /* Update vectorial force */
1118 fix2 = _mm_add_ps(fix2,tx);
1119 fiy2 = _mm_add_ps(fiy2,ty);
1120 fiz2 = _mm_add_ps(fiz2,tz);
1122 fjx0 = _mm_add_ps(fjx0,tx);
1123 fjy0 = _mm_add_ps(fjy0,ty);
1124 fjz0 = _mm_add_ps(fjz0,tz);
1128 fjptrA = f+j_coord_offsetA;
1129 fjptrB = f+j_coord_offsetB;
1130 fjptrC = f+j_coord_offsetC;
1131 fjptrD = f+j_coord_offsetD;
1133 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1135 /* Inner loop uses 140 flops */
1138 if(jidx<j_index_end)
1141 /* Get j neighbor index, and coordinate index */
1142 jnrlistA = jjnr[jidx];
1143 jnrlistB = jjnr[jidx+1];
1144 jnrlistC = jjnr[jidx+2];
1145 jnrlistD = jjnr[jidx+3];
1146 /* Sign of each element will be negative for non-real atoms.
1147 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1148 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1150 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1151 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1152 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1153 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1154 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1155 j_coord_offsetA = DIM*jnrA;
1156 j_coord_offsetB = DIM*jnrB;
1157 j_coord_offsetC = DIM*jnrC;
1158 j_coord_offsetD = DIM*jnrD;
1160 /* load j atom coordinates */
1161 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1162 x+j_coord_offsetC,x+j_coord_offsetD,
1165 /* Calculate displacement vector */
1166 dx00 = _mm_sub_ps(ix0,jx0);
1167 dy00 = _mm_sub_ps(iy0,jy0);
1168 dz00 = _mm_sub_ps(iz0,jz0);
1169 dx10 = _mm_sub_ps(ix1,jx0);
1170 dy10 = _mm_sub_ps(iy1,jy0);
1171 dz10 = _mm_sub_ps(iz1,jz0);
1172 dx20 = _mm_sub_ps(ix2,jx0);
1173 dy20 = _mm_sub_ps(iy2,jy0);
1174 dz20 = _mm_sub_ps(iz2,jz0);
1176 /* Calculate squared distance and things based on it */
1177 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1178 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1179 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1181 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1182 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1183 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1185 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1186 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1187 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1189 /* Load parameters for j particles */
1190 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1191 charge+jnrC+0,charge+jnrD+0);
1192 vdwjidx0A = 2*vdwtype[jnrA+0];
1193 vdwjidx0B = 2*vdwtype[jnrB+0];
1194 vdwjidx0C = 2*vdwtype[jnrC+0];
1195 vdwjidx0D = 2*vdwtype[jnrD+0];
1197 fjx0 = _mm_setzero_ps();
1198 fjy0 = _mm_setzero_ps();
1199 fjz0 = _mm_setzero_ps();
1201 /**************************
1202 * CALCULATE INTERACTIONS *
1203 **************************/
1205 if (gmx_mm_any_lt(rsq00,rcutoff2))
1208 r00 = _mm_mul_ps(rsq00,rinv00);
1209 r00 = _mm_andnot_ps(dummy_mask,r00);
1211 /* Compute parameters for interactions between i and j atoms */
1212 qq00 = _mm_mul_ps(iq0,jq0);
1213 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1214 vdwparam+vdwioffset0+vdwjidx0B,
1215 vdwparam+vdwioffset0+vdwjidx0C,
1216 vdwparam+vdwioffset0+vdwjidx0D,
1218 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
1219 vdwgridparam+vdwioffset0+vdwjidx0B,
1220 vdwgridparam+vdwioffset0+vdwjidx0C,
1221 vdwgridparam+vdwioffset0+vdwjidx0D);
1223 /* EWALD ELECTROSTATICS */
1225 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1226 ewrt = _mm_mul_ps(r00,ewtabscale);
1227 ewitab = _mm_cvttps_epi32(ewrt);
1228 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1229 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1230 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1232 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1233 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1235 /* Analytical LJ-PME */
1236 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1237 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
1238 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
1239 exponent = gmx_simd_exp_r(ewcljrsq);
1240 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1241 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
1242 /* f6A = 6 * C6grid * (1 - poly) */
1243 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
1244 /* f6B = C6grid * exponent * beta^6 */
1245 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
1246 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1247 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);
1249 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1251 fscal = _mm_add_ps(felec,fvdw);
1253 fscal = _mm_and_ps(fscal,cutoff_mask);
1255 fscal = _mm_andnot_ps(dummy_mask,fscal);
1257 /* Calculate temporary vectorial force */
1258 tx = _mm_mul_ps(fscal,dx00);
1259 ty = _mm_mul_ps(fscal,dy00);
1260 tz = _mm_mul_ps(fscal,dz00);
1262 /* Update vectorial force */
1263 fix0 = _mm_add_ps(fix0,tx);
1264 fiy0 = _mm_add_ps(fiy0,ty);
1265 fiz0 = _mm_add_ps(fiz0,tz);
1267 fjx0 = _mm_add_ps(fjx0,tx);
1268 fjy0 = _mm_add_ps(fjy0,ty);
1269 fjz0 = _mm_add_ps(fjz0,tz);
1273 /**************************
1274 * CALCULATE INTERACTIONS *
1275 **************************/
1277 if (gmx_mm_any_lt(rsq10,rcutoff2))
1280 r10 = _mm_mul_ps(rsq10,rinv10);
1281 r10 = _mm_andnot_ps(dummy_mask,r10);
1283 /* Compute parameters for interactions between i and j atoms */
1284 qq10 = _mm_mul_ps(iq1,jq0);
1286 /* EWALD ELECTROSTATICS */
1288 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1289 ewrt = _mm_mul_ps(r10,ewtabscale);
1290 ewitab = _mm_cvttps_epi32(ewrt);
1291 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1292 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1293 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1295 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1296 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1298 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1302 fscal = _mm_and_ps(fscal,cutoff_mask);
1304 fscal = _mm_andnot_ps(dummy_mask,fscal);
1306 /* Calculate temporary vectorial force */
1307 tx = _mm_mul_ps(fscal,dx10);
1308 ty = _mm_mul_ps(fscal,dy10);
1309 tz = _mm_mul_ps(fscal,dz10);
1311 /* Update vectorial force */
1312 fix1 = _mm_add_ps(fix1,tx);
1313 fiy1 = _mm_add_ps(fiy1,ty);
1314 fiz1 = _mm_add_ps(fiz1,tz);
1316 fjx0 = _mm_add_ps(fjx0,tx);
1317 fjy0 = _mm_add_ps(fjy0,ty);
1318 fjz0 = _mm_add_ps(fjz0,tz);
1322 /**************************
1323 * CALCULATE INTERACTIONS *
1324 **************************/
1326 if (gmx_mm_any_lt(rsq20,rcutoff2))
1329 r20 = _mm_mul_ps(rsq20,rinv20);
1330 r20 = _mm_andnot_ps(dummy_mask,r20);
1332 /* Compute parameters for interactions between i and j atoms */
1333 qq20 = _mm_mul_ps(iq2,jq0);
1335 /* EWALD ELECTROSTATICS */
1337 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1338 ewrt = _mm_mul_ps(r20,ewtabscale);
1339 ewitab = _mm_cvttps_epi32(ewrt);
1340 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1341 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1342 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1344 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1345 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1347 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1351 fscal = _mm_and_ps(fscal,cutoff_mask);
1353 fscal = _mm_andnot_ps(dummy_mask,fscal);
1355 /* Calculate temporary vectorial force */
1356 tx = _mm_mul_ps(fscal,dx20);
1357 ty = _mm_mul_ps(fscal,dy20);
1358 tz = _mm_mul_ps(fscal,dz20);
1360 /* Update vectorial force */
1361 fix2 = _mm_add_ps(fix2,tx);
1362 fiy2 = _mm_add_ps(fiy2,ty);
1363 fiz2 = _mm_add_ps(fiz2,tz);
1365 fjx0 = _mm_add_ps(fjx0,tx);
1366 fjy0 = _mm_add_ps(fjy0,ty);
1367 fjz0 = _mm_add_ps(fjz0,tz);
1371 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1372 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1373 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1374 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1376 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1378 /* Inner loop uses 143 flops */
1381 /* End of innermost loop */
1383 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1384 f+i_coord_offset,fshift+i_shift_offset);
1386 /* Increment number of inner iterations */
1387 inneriter += j_index_end - j_index_start;
1389 /* Outer loop uses 18 flops */
1392 /* Increment number of outer iterations */
1395 /* Update outer/inner flops */
1397 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*143);