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36 * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_sse4_1_single.h"
50 #include "kernelutil_x86_sse4_1_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW3P1_VF_sse4_1_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LJEwald
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwLJEw_GeomW3P1_VF_sse4_1_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 /* Avoid stupid compiler warnings */
152 jnrA = jnrB = jnrC = jnrD = 0;
161 for(iidx=0;iidx<4*DIM;iidx++)
166 /* Start outer loop over neighborlists */
167 for(iidx=0; iidx<nri; iidx++)
169 /* Load shift vector for this list */
170 i_shift_offset = DIM*shiftidx[iidx];
172 /* Load limits for loop over neighbors */
173 j_index_start = jindex[iidx];
174 j_index_end = jindex[iidx+1];
176 /* Get outer coordinate index */
178 i_coord_offset = DIM*inr;
180 /* Load i particle coords and add shift vector */
181 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
182 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
184 fix0 = _mm_setzero_ps();
185 fiy0 = _mm_setzero_ps();
186 fiz0 = _mm_setzero_ps();
187 fix1 = _mm_setzero_ps();
188 fiy1 = _mm_setzero_ps();
189 fiz1 = _mm_setzero_ps();
190 fix2 = _mm_setzero_ps();
191 fiy2 = _mm_setzero_ps();
192 fiz2 = _mm_setzero_ps();
194 /* Reset potential sums */
195 velecsum = _mm_setzero_ps();
196 vvdwsum = _mm_setzero_ps();
198 /* Start inner kernel loop */
199 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
202 /* Get j neighbor index, and coordinate index */
207 j_coord_offsetA = DIM*jnrA;
208 j_coord_offsetB = DIM*jnrB;
209 j_coord_offsetC = DIM*jnrC;
210 j_coord_offsetD = DIM*jnrD;
212 /* load j atom coordinates */
213 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
214 x+j_coord_offsetC,x+j_coord_offsetD,
217 /* Calculate displacement vector */
218 dx00 = _mm_sub_ps(ix0,jx0);
219 dy00 = _mm_sub_ps(iy0,jy0);
220 dz00 = _mm_sub_ps(iz0,jz0);
221 dx10 = _mm_sub_ps(ix1,jx0);
222 dy10 = _mm_sub_ps(iy1,jy0);
223 dz10 = _mm_sub_ps(iz1,jz0);
224 dx20 = _mm_sub_ps(ix2,jx0);
225 dy20 = _mm_sub_ps(iy2,jy0);
226 dz20 = _mm_sub_ps(iz2,jz0);
228 /* Calculate squared distance and things based on it */
229 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
230 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
231 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
233 rinv00 = gmx_mm_invsqrt_ps(rsq00);
234 rinv10 = gmx_mm_invsqrt_ps(rsq10);
235 rinv20 = gmx_mm_invsqrt_ps(rsq20);
237 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
238 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
239 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
241 /* Load parameters for j particles */
242 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
243 charge+jnrC+0,charge+jnrD+0);
244 vdwjidx0A = 2*vdwtype[jnrA+0];
245 vdwjidx0B = 2*vdwtype[jnrB+0];
246 vdwjidx0C = 2*vdwtype[jnrC+0];
247 vdwjidx0D = 2*vdwtype[jnrD+0];
249 fjx0 = _mm_setzero_ps();
250 fjy0 = _mm_setzero_ps();
251 fjz0 = _mm_setzero_ps();
253 /**************************
254 * CALCULATE INTERACTIONS *
255 **************************/
257 r00 = _mm_mul_ps(rsq00,rinv00);
259 /* Compute parameters for interactions between i and j atoms */
260 qq00 = _mm_mul_ps(iq0,jq0);
261 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
262 vdwparam+vdwioffset0+vdwjidx0B,
263 vdwparam+vdwioffset0+vdwjidx0C,
264 vdwparam+vdwioffset0+vdwjidx0D,
267 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
268 vdwgridparam+vdwioffset0+vdwjidx0B,
269 vdwgridparam+vdwioffset0+vdwjidx0C,
270 vdwgridparam+vdwioffset0+vdwjidx0D);
272 /* EWALD ELECTROSTATICS */
274 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
275 ewrt = _mm_mul_ps(r00,ewtabscale);
276 ewitab = _mm_cvttps_epi32(ewrt);
277 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
278 ewitab = _mm_slli_epi32(ewitab,2);
279 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
280 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
281 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
282 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
283 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
284 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
285 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
286 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
287 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
289 /* Analytical LJ-PME */
290 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
291 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
292 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
293 exponent = gmx_simd_exp_r(ewcljrsq);
294 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
295 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
296 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
297 vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix);
298 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
299 vvdw = _mm_sub_ps(_mm_mul_ps(vvdw12,one_twelfth),_mm_mul_ps(vvdw6,one_sixth));
300 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
301 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);
303 /* Update potential sum for this i atom from the interaction with this j atom. */
304 velecsum = _mm_add_ps(velecsum,velec);
305 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
307 fscal = _mm_add_ps(felec,fvdw);
309 /* Calculate temporary vectorial force */
310 tx = _mm_mul_ps(fscal,dx00);
311 ty = _mm_mul_ps(fscal,dy00);
312 tz = _mm_mul_ps(fscal,dz00);
314 /* Update vectorial force */
315 fix0 = _mm_add_ps(fix0,tx);
316 fiy0 = _mm_add_ps(fiy0,ty);
317 fiz0 = _mm_add_ps(fiz0,tz);
319 fjx0 = _mm_add_ps(fjx0,tx);
320 fjy0 = _mm_add_ps(fjy0,ty);
321 fjz0 = _mm_add_ps(fjz0,tz);
323 /**************************
324 * CALCULATE INTERACTIONS *
325 **************************/
327 r10 = _mm_mul_ps(rsq10,rinv10);
329 /* Compute parameters for interactions between i and j atoms */
330 qq10 = _mm_mul_ps(iq1,jq0);
332 /* EWALD ELECTROSTATICS */
334 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
335 ewrt = _mm_mul_ps(r10,ewtabscale);
336 ewitab = _mm_cvttps_epi32(ewrt);
337 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
338 ewitab = _mm_slli_epi32(ewitab,2);
339 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
340 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
341 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
342 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
343 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
344 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
345 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
346 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
347 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
349 /* Update potential sum for this i atom from the interaction with this j atom. */
350 velecsum = _mm_add_ps(velecsum,velec);
354 /* Calculate temporary vectorial force */
355 tx = _mm_mul_ps(fscal,dx10);
356 ty = _mm_mul_ps(fscal,dy10);
357 tz = _mm_mul_ps(fscal,dz10);
359 /* Update vectorial force */
360 fix1 = _mm_add_ps(fix1,tx);
361 fiy1 = _mm_add_ps(fiy1,ty);
362 fiz1 = _mm_add_ps(fiz1,tz);
364 fjx0 = _mm_add_ps(fjx0,tx);
365 fjy0 = _mm_add_ps(fjy0,ty);
366 fjz0 = _mm_add_ps(fjz0,tz);
368 /**************************
369 * CALCULATE INTERACTIONS *
370 **************************/
372 r20 = _mm_mul_ps(rsq20,rinv20);
374 /* Compute parameters for interactions between i and j atoms */
375 qq20 = _mm_mul_ps(iq2,jq0);
377 /* EWALD ELECTROSTATICS */
379 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
380 ewrt = _mm_mul_ps(r20,ewtabscale);
381 ewitab = _mm_cvttps_epi32(ewrt);
382 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
383 ewitab = _mm_slli_epi32(ewitab,2);
384 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
385 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
386 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
387 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
388 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
389 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
390 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
391 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
392 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
394 /* Update potential sum for this i atom from the interaction with this j atom. */
395 velecsum = _mm_add_ps(velecsum,velec);
399 /* Calculate temporary vectorial force */
400 tx = _mm_mul_ps(fscal,dx20);
401 ty = _mm_mul_ps(fscal,dy20);
402 tz = _mm_mul_ps(fscal,dz20);
404 /* Update vectorial force */
405 fix2 = _mm_add_ps(fix2,tx);
406 fiy2 = _mm_add_ps(fiy2,ty);
407 fiz2 = _mm_add_ps(fiz2,tz);
409 fjx0 = _mm_add_ps(fjx0,tx);
410 fjy0 = _mm_add_ps(fjy0,ty);
411 fjz0 = _mm_add_ps(fjz0,tz);
413 fjptrA = f+j_coord_offsetA;
414 fjptrB = f+j_coord_offsetB;
415 fjptrC = f+j_coord_offsetC;
416 fjptrD = f+j_coord_offsetD;
418 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
420 /* Inner loop uses 151 flops */
426 /* Get j neighbor index, and coordinate index */
427 jnrlistA = jjnr[jidx];
428 jnrlistB = jjnr[jidx+1];
429 jnrlistC = jjnr[jidx+2];
430 jnrlistD = jjnr[jidx+3];
431 /* Sign of each element will be negative for non-real atoms.
432 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
433 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
435 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
436 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
437 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
438 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
439 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
440 j_coord_offsetA = DIM*jnrA;
441 j_coord_offsetB = DIM*jnrB;
442 j_coord_offsetC = DIM*jnrC;
443 j_coord_offsetD = DIM*jnrD;
445 /* load j atom coordinates */
446 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
447 x+j_coord_offsetC,x+j_coord_offsetD,
450 /* Calculate displacement vector */
451 dx00 = _mm_sub_ps(ix0,jx0);
452 dy00 = _mm_sub_ps(iy0,jy0);
453 dz00 = _mm_sub_ps(iz0,jz0);
454 dx10 = _mm_sub_ps(ix1,jx0);
455 dy10 = _mm_sub_ps(iy1,jy0);
456 dz10 = _mm_sub_ps(iz1,jz0);
457 dx20 = _mm_sub_ps(ix2,jx0);
458 dy20 = _mm_sub_ps(iy2,jy0);
459 dz20 = _mm_sub_ps(iz2,jz0);
461 /* Calculate squared distance and things based on it */
462 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
463 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
464 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
466 rinv00 = gmx_mm_invsqrt_ps(rsq00);
467 rinv10 = gmx_mm_invsqrt_ps(rsq10);
468 rinv20 = gmx_mm_invsqrt_ps(rsq20);
470 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
471 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
472 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
474 /* Load parameters for j particles */
475 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
476 charge+jnrC+0,charge+jnrD+0);
477 vdwjidx0A = 2*vdwtype[jnrA+0];
478 vdwjidx0B = 2*vdwtype[jnrB+0];
479 vdwjidx0C = 2*vdwtype[jnrC+0];
480 vdwjidx0D = 2*vdwtype[jnrD+0];
482 fjx0 = _mm_setzero_ps();
483 fjy0 = _mm_setzero_ps();
484 fjz0 = _mm_setzero_ps();
486 /**************************
487 * CALCULATE INTERACTIONS *
488 **************************/
490 r00 = _mm_mul_ps(rsq00,rinv00);
491 r00 = _mm_andnot_ps(dummy_mask,r00);
493 /* Compute parameters for interactions between i and j atoms */
494 qq00 = _mm_mul_ps(iq0,jq0);
495 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
496 vdwparam+vdwioffset0+vdwjidx0B,
497 vdwparam+vdwioffset0+vdwjidx0C,
498 vdwparam+vdwioffset0+vdwjidx0D,
501 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
502 vdwgridparam+vdwioffset0+vdwjidx0B,
503 vdwgridparam+vdwioffset0+vdwjidx0C,
504 vdwgridparam+vdwioffset0+vdwjidx0D);
506 /* EWALD ELECTROSTATICS */
508 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
509 ewrt = _mm_mul_ps(r00,ewtabscale);
510 ewitab = _mm_cvttps_epi32(ewrt);
511 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
512 ewitab = _mm_slli_epi32(ewitab,2);
513 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
514 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
515 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
516 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
517 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
518 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
519 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
520 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
521 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
523 /* Analytical LJ-PME */
524 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
525 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
526 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
527 exponent = gmx_simd_exp_r(ewcljrsq);
528 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
529 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
530 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
531 vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix);
532 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
533 vvdw = _mm_sub_ps(_mm_mul_ps(vvdw12,one_twelfth),_mm_mul_ps(vvdw6,one_sixth));
534 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
535 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);
537 /* Update potential sum for this i atom from the interaction with this j atom. */
538 velec = _mm_andnot_ps(dummy_mask,velec);
539 velecsum = _mm_add_ps(velecsum,velec);
540 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
541 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
543 fscal = _mm_add_ps(felec,fvdw);
545 fscal = _mm_andnot_ps(dummy_mask,fscal);
547 /* Calculate temporary vectorial force */
548 tx = _mm_mul_ps(fscal,dx00);
549 ty = _mm_mul_ps(fscal,dy00);
550 tz = _mm_mul_ps(fscal,dz00);
552 /* Update vectorial force */
553 fix0 = _mm_add_ps(fix0,tx);
554 fiy0 = _mm_add_ps(fiy0,ty);
555 fiz0 = _mm_add_ps(fiz0,tz);
557 fjx0 = _mm_add_ps(fjx0,tx);
558 fjy0 = _mm_add_ps(fjy0,ty);
559 fjz0 = _mm_add_ps(fjz0,tz);
561 /**************************
562 * CALCULATE INTERACTIONS *
563 **************************/
565 r10 = _mm_mul_ps(rsq10,rinv10);
566 r10 = _mm_andnot_ps(dummy_mask,r10);
568 /* Compute parameters for interactions between i and j atoms */
569 qq10 = _mm_mul_ps(iq1,jq0);
571 /* EWALD ELECTROSTATICS */
573 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
574 ewrt = _mm_mul_ps(r10,ewtabscale);
575 ewitab = _mm_cvttps_epi32(ewrt);
576 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
577 ewitab = _mm_slli_epi32(ewitab,2);
578 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
579 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
580 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
581 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
582 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
583 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
584 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
585 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
586 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
588 /* Update potential sum for this i atom from the interaction with this j atom. */
589 velec = _mm_andnot_ps(dummy_mask,velec);
590 velecsum = _mm_add_ps(velecsum,velec);
594 fscal = _mm_andnot_ps(dummy_mask,fscal);
596 /* Calculate temporary vectorial force */
597 tx = _mm_mul_ps(fscal,dx10);
598 ty = _mm_mul_ps(fscal,dy10);
599 tz = _mm_mul_ps(fscal,dz10);
601 /* Update vectorial force */
602 fix1 = _mm_add_ps(fix1,tx);
603 fiy1 = _mm_add_ps(fiy1,ty);
604 fiz1 = _mm_add_ps(fiz1,tz);
606 fjx0 = _mm_add_ps(fjx0,tx);
607 fjy0 = _mm_add_ps(fjy0,ty);
608 fjz0 = _mm_add_ps(fjz0,tz);
610 /**************************
611 * CALCULATE INTERACTIONS *
612 **************************/
614 r20 = _mm_mul_ps(rsq20,rinv20);
615 r20 = _mm_andnot_ps(dummy_mask,r20);
617 /* Compute parameters for interactions between i and j atoms */
618 qq20 = _mm_mul_ps(iq2,jq0);
620 /* EWALD ELECTROSTATICS */
622 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
623 ewrt = _mm_mul_ps(r20,ewtabscale);
624 ewitab = _mm_cvttps_epi32(ewrt);
625 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
626 ewitab = _mm_slli_epi32(ewitab,2);
627 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
628 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
629 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
630 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
631 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
632 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
633 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
634 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
635 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
637 /* Update potential sum for this i atom from the interaction with this j atom. */
638 velec = _mm_andnot_ps(dummy_mask,velec);
639 velecsum = _mm_add_ps(velecsum,velec);
643 fscal = _mm_andnot_ps(dummy_mask,fscal);
645 /* Calculate temporary vectorial force */
646 tx = _mm_mul_ps(fscal,dx20);
647 ty = _mm_mul_ps(fscal,dy20);
648 tz = _mm_mul_ps(fscal,dz20);
650 /* Update vectorial force */
651 fix2 = _mm_add_ps(fix2,tx);
652 fiy2 = _mm_add_ps(fiy2,ty);
653 fiz2 = _mm_add_ps(fiz2,tz);
655 fjx0 = _mm_add_ps(fjx0,tx);
656 fjy0 = _mm_add_ps(fjy0,ty);
657 fjz0 = _mm_add_ps(fjz0,tz);
659 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
660 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
661 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
662 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
664 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
666 /* Inner loop uses 154 flops */
669 /* End of innermost loop */
671 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
672 f+i_coord_offset,fshift+i_shift_offset);
675 /* Update potential energies */
676 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
677 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
679 /* Increment number of inner iterations */
680 inneriter += j_index_end - j_index_start;
682 /* Outer loop uses 20 flops */
685 /* Increment number of outer iterations */
688 /* Update outer/inner flops */
690 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*154);
693 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW3P1_F_sse4_1_single
694 * Electrostatics interaction: Ewald
695 * VdW interaction: LJEwald
696 * Geometry: Water3-Particle
697 * Calculate force/pot: Force
700 nb_kernel_ElecEw_VdwLJEw_GeomW3P1_F_sse4_1_single
701 (t_nblist * gmx_restrict nlist,
702 rvec * gmx_restrict xx,
703 rvec * gmx_restrict ff,
704 t_forcerec * gmx_restrict fr,
705 t_mdatoms * gmx_restrict mdatoms,
706 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
707 t_nrnb * gmx_restrict nrnb)
709 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
710 * just 0 for non-waters.
711 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
712 * jnr indices corresponding to data put in the four positions in the SIMD register.
714 int i_shift_offset,i_coord_offset,outeriter,inneriter;
715 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
716 int jnrA,jnrB,jnrC,jnrD;
717 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
718 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
719 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
721 real *shiftvec,*fshift,*x,*f;
722 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
724 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
726 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
728 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
730 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
731 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
732 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
733 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
734 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
735 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
736 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
739 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
742 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
743 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
747 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
749 __m128 one_half = _mm_set1_ps(0.5);
750 __m128 minus_one = _mm_set1_ps(-1.0);
752 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
754 __m128 dummy_mask,cutoff_mask;
755 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
756 __m128 one = _mm_set1_ps(1.0);
757 __m128 two = _mm_set1_ps(2.0);
763 jindex = nlist->jindex;
765 shiftidx = nlist->shift;
767 shiftvec = fr->shift_vec[0];
768 fshift = fr->fshift[0];
769 facel = _mm_set1_ps(fr->epsfac);
770 charge = mdatoms->chargeA;
771 nvdwtype = fr->ntype;
773 vdwtype = mdatoms->typeA;
774 vdwgridparam = fr->ljpme_c6grid;
775 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
776 ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
777 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
779 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
780 ewtab = fr->ic->tabq_coul_F;
781 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
782 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
784 /* Setup water-specific parameters */
785 inr = nlist->iinr[0];
786 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
787 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
788 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
789 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
791 /* Avoid stupid compiler warnings */
792 jnrA = jnrB = jnrC = jnrD = 0;
801 for(iidx=0;iidx<4*DIM;iidx++)
806 /* Start outer loop over neighborlists */
807 for(iidx=0; iidx<nri; iidx++)
809 /* Load shift vector for this list */
810 i_shift_offset = DIM*shiftidx[iidx];
812 /* Load limits for loop over neighbors */
813 j_index_start = jindex[iidx];
814 j_index_end = jindex[iidx+1];
816 /* Get outer coordinate index */
818 i_coord_offset = DIM*inr;
820 /* Load i particle coords and add shift vector */
821 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
822 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
824 fix0 = _mm_setzero_ps();
825 fiy0 = _mm_setzero_ps();
826 fiz0 = _mm_setzero_ps();
827 fix1 = _mm_setzero_ps();
828 fiy1 = _mm_setzero_ps();
829 fiz1 = _mm_setzero_ps();
830 fix2 = _mm_setzero_ps();
831 fiy2 = _mm_setzero_ps();
832 fiz2 = _mm_setzero_ps();
834 /* Start inner kernel loop */
835 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
838 /* Get j neighbor index, and coordinate index */
843 j_coord_offsetA = DIM*jnrA;
844 j_coord_offsetB = DIM*jnrB;
845 j_coord_offsetC = DIM*jnrC;
846 j_coord_offsetD = DIM*jnrD;
848 /* load j atom coordinates */
849 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
850 x+j_coord_offsetC,x+j_coord_offsetD,
853 /* Calculate displacement vector */
854 dx00 = _mm_sub_ps(ix0,jx0);
855 dy00 = _mm_sub_ps(iy0,jy0);
856 dz00 = _mm_sub_ps(iz0,jz0);
857 dx10 = _mm_sub_ps(ix1,jx0);
858 dy10 = _mm_sub_ps(iy1,jy0);
859 dz10 = _mm_sub_ps(iz1,jz0);
860 dx20 = _mm_sub_ps(ix2,jx0);
861 dy20 = _mm_sub_ps(iy2,jy0);
862 dz20 = _mm_sub_ps(iz2,jz0);
864 /* Calculate squared distance and things based on it */
865 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
866 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
867 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
869 rinv00 = gmx_mm_invsqrt_ps(rsq00);
870 rinv10 = gmx_mm_invsqrt_ps(rsq10);
871 rinv20 = gmx_mm_invsqrt_ps(rsq20);
873 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
874 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
875 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
877 /* Load parameters for j particles */
878 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
879 charge+jnrC+0,charge+jnrD+0);
880 vdwjidx0A = 2*vdwtype[jnrA+0];
881 vdwjidx0B = 2*vdwtype[jnrB+0];
882 vdwjidx0C = 2*vdwtype[jnrC+0];
883 vdwjidx0D = 2*vdwtype[jnrD+0];
885 fjx0 = _mm_setzero_ps();
886 fjy0 = _mm_setzero_ps();
887 fjz0 = _mm_setzero_ps();
889 /**************************
890 * CALCULATE INTERACTIONS *
891 **************************/
893 r00 = _mm_mul_ps(rsq00,rinv00);
895 /* Compute parameters for interactions between i and j atoms */
896 qq00 = _mm_mul_ps(iq0,jq0);
897 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
898 vdwparam+vdwioffset0+vdwjidx0B,
899 vdwparam+vdwioffset0+vdwjidx0C,
900 vdwparam+vdwioffset0+vdwjidx0D,
903 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
904 vdwgridparam+vdwioffset0+vdwjidx0B,
905 vdwgridparam+vdwioffset0+vdwjidx0C,
906 vdwgridparam+vdwioffset0+vdwjidx0D);
908 /* EWALD ELECTROSTATICS */
910 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
911 ewrt = _mm_mul_ps(r00,ewtabscale);
912 ewitab = _mm_cvttps_epi32(ewrt);
913 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
914 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
915 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
917 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
918 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
920 /* Analytical LJ-PME */
921 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
922 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
923 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
924 exponent = gmx_simd_exp_r(ewcljrsq);
925 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
926 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
927 /* f6A = 6 * C6grid * (1 - poly) */
928 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
929 /* f6B = C6grid * exponent * beta^6 */
930 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
931 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
932 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);
934 fscal = _mm_add_ps(felec,fvdw);
936 /* Calculate temporary vectorial force */
937 tx = _mm_mul_ps(fscal,dx00);
938 ty = _mm_mul_ps(fscal,dy00);
939 tz = _mm_mul_ps(fscal,dz00);
941 /* Update vectorial force */
942 fix0 = _mm_add_ps(fix0,tx);
943 fiy0 = _mm_add_ps(fiy0,ty);
944 fiz0 = _mm_add_ps(fiz0,tz);
946 fjx0 = _mm_add_ps(fjx0,tx);
947 fjy0 = _mm_add_ps(fjy0,ty);
948 fjz0 = _mm_add_ps(fjz0,tz);
950 /**************************
951 * CALCULATE INTERACTIONS *
952 **************************/
954 r10 = _mm_mul_ps(rsq10,rinv10);
956 /* Compute parameters for interactions between i and j atoms */
957 qq10 = _mm_mul_ps(iq1,jq0);
959 /* EWALD ELECTROSTATICS */
961 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
962 ewrt = _mm_mul_ps(r10,ewtabscale);
963 ewitab = _mm_cvttps_epi32(ewrt);
964 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
965 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
966 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
968 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
969 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
973 /* Calculate temporary vectorial force */
974 tx = _mm_mul_ps(fscal,dx10);
975 ty = _mm_mul_ps(fscal,dy10);
976 tz = _mm_mul_ps(fscal,dz10);
978 /* Update vectorial force */
979 fix1 = _mm_add_ps(fix1,tx);
980 fiy1 = _mm_add_ps(fiy1,ty);
981 fiz1 = _mm_add_ps(fiz1,tz);
983 fjx0 = _mm_add_ps(fjx0,tx);
984 fjy0 = _mm_add_ps(fjy0,ty);
985 fjz0 = _mm_add_ps(fjz0,tz);
987 /**************************
988 * CALCULATE INTERACTIONS *
989 **************************/
991 r20 = _mm_mul_ps(rsq20,rinv20);
993 /* Compute parameters for interactions between i and j atoms */
994 qq20 = _mm_mul_ps(iq2,jq0);
996 /* EWALD ELECTROSTATICS */
998 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
999 ewrt = _mm_mul_ps(r20,ewtabscale);
1000 ewitab = _mm_cvttps_epi32(ewrt);
1001 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1002 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1003 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1005 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1006 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1010 /* Calculate temporary vectorial force */
1011 tx = _mm_mul_ps(fscal,dx20);
1012 ty = _mm_mul_ps(fscal,dy20);
1013 tz = _mm_mul_ps(fscal,dz20);
1015 /* Update vectorial force */
1016 fix2 = _mm_add_ps(fix2,tx);
1017 fiy2 = _mm_add_ps(fiy2,ty);
1018 fiz2 = _mm_add_ps(fiz2,tz);
1020 fjx0 = _mm_add_ps(fjx0,tx);
1021 fjy0 = _mm_add_ps(fjy0,ty);
1022 fjz0 = _mm_add_ps(fjz0,tz);
1024 fjptrA = f+j_coord_offsetA;
1025 fjptrB = f+j_coord_offsetB;
1026 fjptrC = f+j_coord_offsetC;
1027 fjptrD = f+j_coord_offsetD;
1029 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1031 /* Inner loop uses 131 flops */
1034 if(jidx<j_index_end)
1037 /* Get j neighbor index, and coordinate index */
1038 jnrlistA = jjnr[jidx];
1039 jnrlistB = jjnr[jidx+1];
1040 jnrlistC = jjnr[jidx+2];
1041 jnrlistD = jjnr[jidx+3];
1042 /* Sign of each element will be negative for non-real atoms.
1043 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1044 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1046 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1047 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1048 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1049 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1050 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1051 j_coord_offsetA = DIM*jnrA;
1052 j_coord_offsetB = DIM*jnrB;
1053 j_coord_offsetC = DIM*jnrC;
1054 j_coord_offsetD = DIM*jnrD;
1056 /* load j atom coordinates */
1057 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1058 x+j_coord_offsetC,x+j_coord_offsetD,
1061 /* Calculate displacement vector */
1062 dx00 = _mm_sub_ps(ix0,jx0);
1063 dy00 = _mm_sub_ps(iy0,jy0);
1064 dz00 = _mm_sub_ps(iz0,jz0);
1065 dx10 = _mm_sub_ps(ix1,jx0);
1066 dy10 = _mm_sub_ps(iy1,jy0);
1067 dz10 = _mm_sub_ps(iz1,jz0);
1068 dx20 = _mm_sub_ps(ix2,jx0);
1069 dy20 = _mm_sub_ps(iy2,jy0);
1070 dz20 = _mm_sub_ps(iz2,jz0);
1072 /* Calculate squared distance and things based on it */
1073 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1074 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1075 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1077 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1078 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1079 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1081 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1082 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1083 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1085 /* Load parameters for j particles */
1086 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1087 charge+jnrC+0,charge+jnrD+0);
1088 vdwjidx0A = 2*vdwtype[jnrA+0];
1089 vdwjidx0B = 2*vdwtype[jnrB+0];
1090 vdwjidx0C = 2*vdwtype[jnrC+0];
1091 vdwjidx0D = 2*vdwtype[jnrD+0];
1093 fjx0 = _mm_setzero_ps();
1094 fjy0 = _mm_setzero_ps();
1095 fjz0 = _mm_setzero_ps();
1097 /**************************
1098 * CALCULATE INTERACTIONS *
1099 **************************/
1101 r00 = _mm_mul_ps(rsq00,rinv00);
1102 r00 = _mm_andnot_ps(dummy_mask,r00);
1104 /* Compute parameters for interactions between i and j atoms */
1105 qq00 = _mm_mul_ps(iq0,jq0);
1106 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1107 vdwparam+vdwioffset0+vdwjidx0B,
1108 vdwparam+vdwioffset0+vdwjidx0C,
1109 vdwparam+vdwioffset0+vdwjidx0D,
1112 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
1113 vdwgridparam+vdwioffset0+vdwjidx0B,
1114 vdwgridparam+vdwioffset0+vdwjidx0C,
1115 vdwgridparam+vdwioffset0+vdwjidx0D);
1117 /* EWALD ELECTROSTATICS */
1119 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1120 ewrt = _mm_mul_ps(r00,ewtabscale);
1121 ewitab = _mm_cvttps_epi32(ewrt);
1122 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1123 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1124 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1126 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1127 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1129 /* Analytical LJ-PME */
1130 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1131 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
1132 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
1133 exponent = gmx_simd_exp_r(ewcljrsq);
1134 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1135 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
1136 /* f6A = 6 * C6grid * (1 - poly) */
1137 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
1138 /* f6B = C6grid * exponent * beta^6 */
1139 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
1140 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1141 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);
1143 fscal = _mm_add_ps(felec,fvdw);
1145 fscal = _mm_andnot_ps(dummy_mask,fscal);
1147 /* Calculate temporary vectorial force */
1148 tx = _mm_mul_ps(fscal,dx00);
1149 ty = _mm_mul_ps(fscal,dy00);
1150 tz = _mm_mul_ps(fscal,dz00);
1152 /* Update vectorial force */
1153 fix0 = _mm_add_ps(fix0,tx);
1154 fiy0 = _mm_add_ps(fiy0,ty);
1155 fiz0 = _mm_add_ps(fiz0,tz);
1157 fjx0 = _mm_add_ps(fjx0,tx);
1158 fjy0 = _mm_add_ps(fjy0,ty);
1159 fjz0 = _mm_add_ps(fjz0,tz);
1161 /**************************
1162 * CALCULATE INTERACTIONS *
1163 **************************/
1165 r10 = _mm_mul_ps(rsq10,rinv10);
1166 r10 = _mm_andnot_ps(dummy_mask,r10);
1168 /* Compute parameters for interactions between i and j atoms */
1169 qq10 = _mm_mul_ps(iq1,jq0);
1171 /* EWALD ELECTROSTATICS */
1173 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1174 ewrt = _mm_mul_ps(r10,ewtabscale);
1175 ewitab = _mm_cvttps_epi32(ewrt);
1176 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1177 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1178 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1180 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1181 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1185 fscal = _mm_andnot_ps(dummy_mask,fscal);
1187 /* Calculate temporary vectorial force */
1188 tx = _mm_mul_ps(fscal,dx10);
1189 ty = _mm_mul_ps(fscal,dy10);
1190 tz = _mm_mul_ps(fscal,dz10);
1192 /* Update vectorial force */
1193 fix1 = _mm_add_ps(fix1,tx);
1194 fiy1 = _mm_add_ps(fiy1,ty);
1195 fiz1 = _mm_add_ps(fiz1,tz);
1197 fjx0 = _mm_add_ps(fjx0,tx);
1198 fjy0 = _mm_add_ps(fjy0,ty);
1199 fjz0 = _mm_add_ps(fjz0,tz);
1201 /**************************
1202 * CALCULATE INTERACTIONS *
1203 **************************/
1205 r20 = _mm_mul_ps(rsq20,rinv20);
1206 r20 = _mm_andnot_ps(dummy_mask,r20);
1208 /* Compute parameters for interactions between i and j atoms */
1209 qq20 = _mm_mul_ps(iq2,jq0);
1211 /* EWALD ELECTROSTATICS */
1213 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1214 ewrt = _mm_mul_ps(r20,ewtabscale);
1215 ewitab = _mm_cvttps_epi32(ewrt);
1216 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1217 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1218 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1220 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1221 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1225 fscal = _mm_andnot_ps(dummy_mask,fscal);
1227 /* Calculate temporary vectorial force */
1228 tx = _mm_mul_ps(fscal,dx20);
1229 ty = _mm_mul_ps(fscal,dy20);
1230 tz = _mm_mul_ps(fscal,dz20);
1232 /* Update vectorial force */
1233 fix2 = _mm_add_ps(fix2,tx);
1234 fiy2 = _mm_add_ps(fiy2,ty);
1235 fiz2 = _mm_add_ps(fiz2,tz);
1237 fjx0 = _mm_add_ps(fjx0,tx);
1238 fjy0 = _mm_add_ps(fjy0,ty);
1239 fjz0 = _mm_add_ps(fjz0,tz);
1241 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1242 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1243 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1244 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1246 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1248 /* Inner loop uses 134 flops */
1251 /* End of innermost loop */
1253 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1254 f+i_coord_offset,fshift+i_shift_offset);
1256 /* Increment number of inner iterations */
1257 inneriter += j_index_end - j_index_start;
1259 /* Outer loop uses 18 flops */
1262 /* Increment number of outer iterations */
1265 /* Update outer/inner flops */
1267 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*134);