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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_sse2_single.h"
50 #include "kernelutil_x86_sse2_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3P1_VF_sse2_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwCSTab_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);
105 __m128i ifour = _mm_set1_epi32(4);
106 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
109 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
111 __m128 dummy_mask,cutoff_mask;
112 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
113 __m128 one = _mm_set1_ps(1.0);
114 __m128 two = _mm_set1_ps(2.0);
120 jindex = nlist->jindex;
122 shiftidx = nlist->shift;
124 shiftvec = fr->shift_vec[0];
125 fshift = fr->fshift[0];
126 facel = _mm_set1_ps(fr->epsfac);
127 charge = mdatoms->chargeA;
128 nvdwtype = fr->ntype;
130 vdwtype = mdatoms->typeA;
132 vftab = kernel_data->table_vdw->data;
133 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
135 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
136 ewtab = fr->ic->tabq_coul_FDV0;
137 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
138 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
140 /* Setup water-specific parameters */
141 inr = nlist->iinr[0];
142 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
143 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
144 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
145 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
147 /* Avoid stupid compiler warnings */
148 jnrA = jnrB = jnrC = jnrD = 0;
157 for(iidx=0;iidx<4*DIM;iidx++)
162 /* Start outer loop over neighborlists */
163 for(iidx=0; iidx<nri; iidx++)
165 /* Load shift vector for this list */
166 i_shift_offset = DIM*shiftidx[iidx];
168 /* Load limits for loop over neighbors */
169 j_index_start = jindex[iidx];
170 j_index_end = jindex[iidx+1];
172 /* Get outer coordinate index */
174 i_coord_offset = DIM*inr;
176 /* Load i particle coords and add shift vector */
177 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
178 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
180 fix0 = _mm_setzero_ps();
181 fiy0 = _mm_setzero_ps();
182 fiz0 = _mm_setzero_ps();
183 fix1 = _mm_setzero_ps();
184 fiy1 = _mm_setzero_ps();
185 fiz1 = _mm_setzero_ps();
186 fix2 = _mm_setzero_ps();
187 fiy2 = _mm_setzero_ps();
188 fiz2 = _mm_setzero_ps();
190 /* Reset potential sums */
191 velecsum = _mm_setzero_ps();
192 vvdwsum = _mm_setzero_ps();
194 /* Start inner kernel loop */
195 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
198 /* Get j neighbor index, and coordinate index */
203 j_coord_offsetA = DIM*jnrA;
204 j_coord_offsetB = DIM*jnrB;
205 j_coord_offsetC = DIM*jnrC;
206 j_coord_offsetD = DIM*jnrD;
208 /* load j atom coordinates */
209 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
210 x+j_coord_offsetC,x+j_coord_offsetD,
213 /* Calculate displacement vector */
214 dx00 = _mm_sub_ps(ix0,jx0);
215 dy00 = _mm_sub_ps(iy0,jy0);
216 dz00 = _mm_sub_ps(iz0,jz0);
217 dx10 = _mm_sub_ps(ix1,jx0);
218 dy10 = _mm_sub_ps(iy1,jy0);
219 dz10 = _mm_sub_ps(iz1,jz0);
220 dx20 = _mm_sub_ps(ix2,jx0);
221 dy20 = _mm_sub_ps(iy2,jy0);
222 dz20 = _mm_sub_ps(iz2,jz0);
224 /* Calculate squared distance and things based on it */
225 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
226 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
227 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
229 rinv00 = gmx_mm_invsqrt_ps(rsq00);
230 rinv10 = gmx_mm_invsqrt_ps(rsq10);
231 rinv20 = gmx_mm_invsqrt_ps(rsq20);
233 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
234 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
235 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
237 /* Load parameters for j particles */
238 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
239 charge+jnrC+0,charge+jnrD+0);
240 vdwjidx0A = 2*vdwtype[jnrA+0];
241 vdwjidx0B = 2*vdwtype[jnrB+0];
242 vdwjidx0C = 2*vdwtype[jnrC+0];
243 vdwjidx0D = 2*vdwtype[jnrD+0];
245 fjx0 = _mm_setzero_ps();
246 fjy0 = _mm_setzero_ps();
247 fjz0 = _mm_setzero_ps();
249 /**************************
250 * CALCULATE INTERACTIONS *
251 **************************/
253 r00 = _mm_mul_ps(rsq00,rinv00);
255 /* Compute parameters for interactions between i and j atoms */
256 qq00 = _mm_mul_ps(iq0,jq0);
257 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
258 vdwparam+vdwioffset0+vdwjidx0B,
259 vdwparam+vdwioffset0+vdwjidx0C,
260 vdwparam+vdwioffset0+vdwjidx0D,
263 /* Calculate table index by multiplying r with table scale and truncate to integer */
264 rt = _mm_mul_ps(r00,vftabscale);
265 vfitab = _mm_cvttps_epi32(rt);
266 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
267 vfitab = _mm_slli_epi32(vfitab,3);
269 /* EWALD ELECTROSTATICS */
271 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
272 ewrt = _mm_mul_ps(r00,ewtabscale);
273 ewitab = _mm_cvttps_epi32(ewrt);
274 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
275 ewitab = _mm_slli_epi32(ewitab,2);
276 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
277 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
278 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
279 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
280 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
281 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
282 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
283 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
284 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
286 /* CUBIC SPLINE TABLE DISPERSION */
287 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
288 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
289 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
290 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
291 _MM_TRANSPOSE4_PS(Y,F,G,H);
292 Heps = _mm_mul_ps(vfeps,H);
293 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
294 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
295 vvdw6 = _mm_mul_ps(c6_00,VV);
296 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
297 fvdw6 = _mm_mul_ps(c6_00,FF);
299 /* CUBIC SPLINE TABLE REPULSION */
300 vfitab = _mm_add_epi32(vfitab,ifour);
301 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
302 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
303 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
304 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
305 _MM_TRANSPOSE4_PS(Y,F,G,H);
306 Heps = _mm_mul_ps(vfeps,H);
307 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
308 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
309 vvdw12 = _mm_mul_ps(c12_00,VV);
310 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
311 fvdw12 = _mm_mul_ps(c12_00,FF);
312 vvdw = _mm_add_ps(vvdw12,vvdw6);
313 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
315 /* Update potential sum for this i atom from the interaction with this j atom. */
316 velecsum = _mm_add_ps(velecsum,velec);
317 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
319 fscal = _mm_add_ps(felec,fvdw);
321 /* Calculate temporary vectorial force */
322 tx = _mm_mul_ps(fscal,dx00);
323 ty = _mm_mul_ps(fscal,dy00);
324 tz = _mm_mul_ps(fscal,dz00);
326 /* Update vectorial force */
327 fix0 = _mm_add_ps(fix0,tx);
328 fiy0 = _mm_add_ps(fiy0,ty);
329 fiz0 = _mm_add_ps(fiz0,tz);
331 fjx0 = _mm_add_ps(fjx0,tx);
332 fjy0 = _mm_add_ps(fjy0,ty);
333 fjz0 = _mm_add_ps(fjz0,tz);
335 /**************************
336 * CALCULATE INTERACTIONS *
337 **************************/
339 r10 = _mm_mul_ps(rsq10,rinv10);
341 /* Compute parameters for interactions between i and j atoms */
342 qq10 = _mm_mul_ps(iq1,jq0);
344 /* EWALD ELECTROSTATICS */
346 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
347 ewrt = _mm_mul_ps(r10,ewtabscale);
348 ewitab = _mm_cvttps_epi32(ewrt);
349 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
350 ewitab = _mm_slli_epi32(ewitab,2);
351 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
352 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
353 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
354 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
355 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
356 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
357 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
358 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
359 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
361 /* Update potential sum for this i atom from the interaction with this j atom. */
362 velecsum = _mm_add_ps(velecsum,velec);
366 /* Calculate temporary vectorial force */
367 tx = _mm_mul_ps(fscal,dx10);
368 ty = _mm_mul_ps(fscal,dy10);
369 tz = _mm_mul_ps(fscal,dz10);
371 /* Update vectorial force */
372 fix1 = _mm_add_ps(fix1,tx);
373 fiy1 = _mm_add_ps(fiy1,ty);
374 fiz1 = _mm_add_ps(fiz1,tz);
376 fjx0 = _mm_add_ps(fjx0,tx);
377 fjy0 = _mm_add_ps(fjy0,ty);
378 fjz0 = _mm_add_ps(fjz0,tz);
380 /**************************
381 * CALCULATE INTERACTIONS *
382 **************************/
384 r20 = _mm_mul_ps(rsq20,rinv20);
386 /* Compute parameters for interactions between i and j atoms */
387 qq20 = _mm_mul_ps(iq2,jq0);
389 /* EWALD ELECTROSTATICS */
391 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
392 ewrt = _mm_mul_ps(r20,ewtabscale);
393 ewitab = _mm_cvttps_epi32(ewrt);
394 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
395 ewitab = _mm_slli_epi32(ewitab,2);
396 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
397 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
398 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
399 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
400 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
401 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
402 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
403 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
404 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
406 /* Update potential sum for this i atom from the interaction with this j atom. */
407 velecsum = _mm_add_ps(velecsum,velec);
411 /* Calculate temporary vectorial force */
412 tx = _mm_mul_ps(fscal,dx20);
413 ty = _mm_mul_ps(fscal,dy20);
414 tz = _mm_mul_ps(fscal,dz20);
416 /* Update vectorial force */
417 fix2 = _mm_add_ps(fix2,tx);
418 fiy2 = _mm_add_ps(fiy2,ty);
419 fiz2 = _mm_add_ps(fiz2,tz);
421 fjx0 = _mm_add_ps(fjx0,tx);
422 fjy0 = _mm_add_ps(fjy0,ty);
423 fjz0 = _mm_add_ps(fjz0,tz);
425 fjptrA = f+j_coord_offsetA;
426 fjptrB = f+j_coord_offsetB;
427 fjptrC = f+j_coord_offsetC;
428 fjptrD = f+j_coord_offsetD;
430 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
432 /* Inner loop uses 157 flops */
438 /* Get j neighbor index, and coordinate index */
439 jnrlistA = jjnr[jidx];
440 jnrlistB = jjnr[jidx+1];
441 jnrlistC = jjnr[jidx+2];
442 jnrlistD = jjnr[jidx+3];
443 /* Sign of each element will be negative for non-real atoms.
444 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
445 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
447 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
448 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
449 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
450 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
451 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
452 j_coord_offsetA = DIM*jnrA;
453 j_coord_offsetB = DIM*jnrB;
454 j_coord_offsetC = DIM*jnrC;
455 j_coord_offsetD = DIM*jnrD;
457 /* load j atom coordinates */
458 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
459 x+j_coord_offsetC,x+j_coord_offsetD,
462 /* Calculate displacement vector */
463 dx00 = _mm_sub_ps(ix0,jx0);
464 dy00 = _mm_sub_ps(iy0,jy0);
465 dz00 = _mm_sub_ps(iz0,jz0);
466 dx10 = _mm_sub_ps(ix1,jx0);
467 dy10 = _mm_sub_ps(iy1,jy0);
468 dz10 = _mm_sub_ps(iz1,jz0);
469 dx20 = _mm_sub_ps(ix2,jx0);
470 dy20 = _mm_sub_ps(iy2,jy0);
471 dz20 = _mm_sub_ps(iz2,jz0);
473 /* Calculate squared distance and things based on it */
474 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
475 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
476 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
478 rinv00 = gmx_mm_invsqrt_ps(rsq00);
479 rinv10 = gmx_mm_invsqrt_ps(rsq10);
480 rinv20 = gmx_mm_invsqrt_ps(rsq20);
482 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
483 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
484 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
486 /* Load parameters for j particles */
487 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
488 charge+jnrC+0,charge+jnrD+0);
489 vdwjidx0A = 2*vdwtype[jnrA+0];
490 vdwjidx0B = 2*vdwtype[jnrB+0];
491 vdwjidx0C = 2*vdwtype[jnrC+0];
492 vdwjidx0D = 2*vdwtype[jnrD+0];
494 fjx0 = _mm_setzero_ps();
495 fjy0 = _mm_setzero_ps();
496 fjz0 = _mm_setzero_ps();
498 /**************************
499 * CALCULATE INTERACTIONS *
500 **************************/
502 r00 = _mm_mul_ps(rsq00,rinv00);
503 r00 = _mm_andnot_ps(dummy_mask,r00);
505 /* Compute parameters for interactions between i and j atoms */
506 qq00 = _mm_mul_ps(iq0,jq0);
507 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
508 vdwparam+vdwioffset0+vdwjidx0B,
509 vdwparam+vdwioffset0+vdwjidx0C,
510 vdwparam+vdwioffset0+vdwjidx0D,
513 /* Calculate table index by multiplying r with table scale and truncate to integer */
514 rt = _mm_mul_ps(r00,vftabscale);
515 vfitab = _mm_cvttps_epi32(rt);
516 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
517 vfitab = _mm_slli_epi32(vfitab,3);
519 /* EWALD ELECTROSTATICS */
521 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
522 ewrt = _mm_mul_ps(r00,ewtabscale);
523 ewitab = _mm_cvttps_epi32(ewrt);
524 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
525 ewitab = _mm_slli_epi32(ewitab,2);
526 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
527 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
528 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
529 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
530 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
531 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
532 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
533 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
534 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
536 /* CUBIC SPLINE TABLE DISPERSION */
537 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
538 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
539 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
540 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
541 _MM_TRANSPOSE4_PS(Y,F,G,H);
542 Heps = _mm_mul_ps(vfeps,H);
543 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
544 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
545 vvdw6 = _mm_mul_ps(c6_00,VV);
546 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
547 fvdw6 = _mm_mul_ps(c6_00,FF);
549 /* CUBIC SPLINE TABLE REPULSION */
550 vfitab = _mm_add_epi32(vfitab,ifour);
551 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
552 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
553 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
554 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
555 _MM_TRANSPOSE4_PS(Y,F,G,H);
556 Heps = _mm_mul_ps(vfeps,H);
557 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
558 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
559 vvdw12 = _mm_mul_ps(c12_00,VV);
560 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
561 fvdw12 = _mm_mul_ps(c12_00,FF);
562 vvdw = _mm_add_ps(vvdw12,vvdw6);
563 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
565 /* Update potential sum for this i atom from the interaction with this j atom. */
566 velec = _mm_andnot_ps(dummy_mask,velec);
567 velecsum = _mm_add_ps(velecsum,velec);
568 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
569 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
571 fscal = _mm_add_ps(felec,fvdw);
573 fscal = _mm_andnot_ps(dummy_mask,fscal);
575 /* Calculate temporary vectorial force */
576 tx = _mm_mul_ps(fscal,dx00);
577 ty = _mm_mul_ps(fscal,dy00);
578 tz = _mm_mul_ps(fscal,dz00);
580 /* Update vectorial force */
581 fix0 = _mm_add_ps(fix0,tx);
582 fiy0 = _mm_add_ps(fiy0,ty);
583 fiz0 = _mm_add_ps(fiz0,tz);
585 fjx0 = _mm_add_ps(fjx0,tx);
586 fjy0 = _mm_add_ps(fjy0,ty);
587 fjz0 = _mm_add_ps(fjz0,tz);
589 /**************************
590 * CALCULATE INTERACTIONS *
591 **************************/
593 r10 = _mm_mul_ps(rsq10,rinv10);
594 r10 = _mm_andnot_ps(dummy_mask,r10);
596 /* Compute parameters for interactions between i and j atoms */
597 qq10 = _mm_mul_ps(iq1,jq0);
599 /* EWALD ELECTROSTATICS */
601 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
602 ewrt = _mm_mul_ps(r10,ewtabscale);
603 ewitab = _mm_cvttps_epi32(ewrt);
604 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
605 ewitab = _mm_slli_epi32(ewitab,2);
606 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
607 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
608 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
609 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
610 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
611 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
612 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
613 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
614 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
616 /* Update potential sum for this i atom from the interaction with this j atom. */
617 velec = _mm_andnot_ps(dummy_mask,velec);
618 velecsum = _mm_add_ps(velecsum,velec);
622 fscal = _mm_andnot_ps(dummy_mask,fscal);
624 /* Calculate temporary vectorial force */
625 tx = _mm_mul_ps(fscal,dx10);
626 ty = _mm_mul_ps(fscal,dy10);
627 tz = _mm_mul_ps(fscal,dz10);
629 /* Update vectorial force */
630 fix1 = _mm_add_ps(fix1,tx);
631 fiy1 = _mm_add_ps(fiy1,ty);
632 fiz1 = _mm_add_ps(fiz1,tz);
634 fjx0 = _mm_add_ps(fjx0,tx);
635 fjy0 = _mm_add_ps(fjy0,ty);
636 fjz0 = _mm_add_ps(fjz0,tz);
638 /**************************
639 * CALCULATE INTERACTIONS *
640 **************************/
642 r20 = _mm_mul_ps(rsq20,rinv20);
643 r20 = _mm_andnot_ps(dummy_mask,r20);
645 /* Compute parameters for interactions between i and j atoms */
646 qq20 = _mm_mul_ps(iq2,jq0);
648 /* EWALD ELECTROSTATICS */
650 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
651 ewrt = _mm_mul_ps(r20,ewtabscale);
652 ewitab = _mm_cvttps_epi32(ewrt);
653 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
654 ewitab = _mm_slli_epi32(ewitab,2);
655 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
656 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
657 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
658 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
659 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
660 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
661 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
662 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
663 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
665 /* Update potential sum for this i atom from the interaction with this j atom. */
666 velec = _mm_andnot_ps(dummy_mask,velec);
667 velecsum = _mm_add_ps(velecsum,velec);
671 fscal = _mm_andnot_ps(dummy_mask,fscal);
673 /* Calculate temporary vectorial force */
674 tx = _mm_mul_ps(fscal,dx20);
675 ty = _mm_mul_ps(fscal,dy20);
676 tz = _mm_mul_ps(fscal,dz20);
678 /* Update vectorial force */
679 fix2 = _mm_add_ps(fix2,tx);
680 fiy2 = _mm_add_ps(fiy2,ty);
681 fiz2 = _mm_add_ps(fiz2,tz);
683 fjx0 = _mm_add_ps(fjx0,tx);
684 fjy0 = _mm_add_ps(fjy0,ty);
685 fjz0 = _mm_add_ps(fjz0,tz);
687 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
688 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
689 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
690 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
692 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
694 /* Inner loop uses 160 flops */
697 /* End of innermost loop */
699 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
700 f+i_coord_offset,fshift+i_shift_offset);
703 /* Update potential energies */
704 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
705 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
707 /* Increment number of inner iterations */
708 inneriter += j_index_end - j_index_start;
710 /* Outer loop uses 20 flops */
713 /* Increment number of outer iterations */
716 /* Update outer/inner flops */
718 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*160);
721 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3P1_F_sse2_single
722 * Electrostatics interaction: Ewald
723 * VdW interaction: CubicSplineTable
724 * Geometry: Water3-Particle
725 * Calculate force/pot: Force
728 nb_kernel_ElecEw_VdwCSTab_GeomW3P1_F_sse2_single
729 (t_nblist * gmx_restrict nlist,
730 rvec * gmx_restrict xx,
731 rvec * gmx_restrict ff,
732 t_forcerec * gmx_restrict fr,
733 t_mdatoms * gmx_restrict mdatoms,
734 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
735 t_nrnb * gmx_restrict nrnb)
737 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
738 * just 0 for non-waters.
739 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
740 * jnr indices corresponding to data put in the four positions in the SIMD register.
742 int i_shift_offset,i_coord_offset,outeriter,inneriter;
743 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
744 int jnrA,jnrB,jnrC,jnrD;
745 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
746 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
747 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
749 real *shiftvec,*fshift,*x,*f;
750 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
752 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
754 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
756 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
758 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
759 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
760 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
761 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
762 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
763 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
764 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
767 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
770 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
771 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
773 __m128i ifour = _mm_set1_epi32(4);
774 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
777 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
779 __m128 dummy_mask,cutoff_mask;
780 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
781 __m128 one = _mm_set1_ps(1.0);
782 __m128 two = _mm_set1_ps(2.0);
788 jindex = nlist->jindex;
790 shiftidx = nlist->shift;
792 shiftvec = fr->shift_vec[0];
793 fshift = fr->fshift[0];
794 facel = _mm_set1_ps(fr->epsfac);
795 charge = mdatoms->chargeA;
796 nvdwtype = fr->ntype;
798 vdwtype = mdatoms->typeA;
800 vftab = kernel_data->table_vdw->data;
801 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
803 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
804 ewtab = fr->ic->tabq_coul_F;
805 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
806 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
808 /* Setup water-specific parameters */
809 inr = nlist->iinr[0];
810 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
811 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
812 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
813 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
815 /* Avoid stupid compiler warnings */
816 jnrA = jnrB = jnrC = jnrD = 0;
825 for(iidx=0;iidx<4*DIM;iidx++)
830 /* Start outer loop over neighborlists */
831 for(iidx=0; iidx<nri; iidx++)
833 /* Load shift vector for this list */
834 i_shift_offset = DIM*shiftidx[iidx];
836 /* Load limits for loop over neighbors */
837 j_index_start = jindex[iidx];
838 j_index_end = jindex[iidx+1];
840 /* Get outer coordinate index */
842 i_coord_offset = DIM*inr;
844 /* Load i particle coords and add shift vector */
845 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
846 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
848 fix0 = _mm_setzero_ps();
849 fiy0 = _mm_setzero_ps();
850 fiz0 = _mm_setzero_ps();
851 fix1 = _mm_setzero_ps();
852 fiy1 = _mm_setzero_ps();
853 fiz1 = _mm_setzero_ps();
854 fix2 = _mm_setzero_ps();
855 fiy2 = _mm_setzero_ps();
856 fiz2 = _mm_setzero_ps();
858 /* Start inner kernel loop */
859 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
862 /* Get j neighbor index, and coordinate index */
867 j_coord_offsetA = DIM*jnrA;
868 j_coord_offsetB = DIM*jnrB;
869 j_coord_offsetC = DIM*jnrC;
870 j_coord_offsetD = DIM*jnrD;
872 /* load j atom coordinates */
873 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
874 x+j_coord_offsetC,x+j_coord_offsetD,
877 /* Calculate displacement vector */
878 dx00 = _mm_sub_ps(ix0,jx0);
879 dy00 = _mm_sub_ps(iy0,jy0);
880 dz00 = _mm_sub_ps(iz0,jz0);
881 dx10 = _mm_sub_ps(ix1,jx0);
882 dy10 = _mm_sub_ps(iy1,jy0);
883 dz10 = _mm_sub_ps(iz1,jz0);
884 dx20 = _mm_sub_ps(ix2,jx0);
885 dy20 = _mm_sub_ps(iy2,jy0);
886 dz20 = _mm_sub_ps(iz2,jz0);
888 /* Calculate squared distance and things based on it */
889 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
890 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
891 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
893 rinv00 = gmx_mm_invsqrt_ps(rsq00);
894 rinv10 = gmx_mm_invsqrt_ps(rsq10);
895 rinv20 = gmx_mm_invsqrt_ps(rsq20);
897 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
898 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
899 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
901 /* Load parameters for j particles */
902 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
903 charge+jnrC+0,charge+jnrD+0);
904 vdwjidx0A = 2*vdwtype[jnrA+0];
905 vdwjidx0B = 2*vdwtype[jnrB+0];
906 vdwjidx0C = 2*vdwtype[jnrC+0];
907 vdwjidx0D = 2*vdwtype[jnrD+0];
909 fjx0 = _mm_setzero_ps();
910 fjy0 = _mm_setzero_ps();
911 fjz0 = _mm_setzero_ps();
913 /**************************
914 * CALCULATE INTERACTIONS *
915 **************************/
917 r00 = _mm_mul_ps(rsq00,rinv00);
919 /* Compute parameters for interactions between i and j atoms */
920 qq00 = _mm_mul_ps(iq0,jq0);
921 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
922 vdwparam+vdwioffset0+vdwjidx0B,
923 vdwparam+vdwioffset0+vdwjidx0C,
924 vdwparam+vdwioffset0+vdwjidx0D,
927 /* Calculate table index by multiplying r with table scale and truncate to integer */
928 rt = _mm_mul_ps(r00,vftabscale);
929 vfitab = _mm_cvttps_epi32(rt);
930 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
931 vfitab = _mm_slli_epi32(vfitab,3);
933 /* EWALD ELECTROSTATICS */
935 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
936 ewrt = _mm_mul_ps(r00,ewtabscale);
937 ewitab = _mm_cvttps_epi32(ewrt);
938 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
939 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
940 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
942 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
943 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
945 /* CUBIC SPLINE TABLE DISPERSION */
946 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
947 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
948 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
949 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
950 _MM_TRANSPOSE4_PS(Y,F,G,H);
951 Heps = _mm_mul_ps(vfeps,H);
952 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
953 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
954 fvdw6 = _mm_mul_ps(c6_00,FF);
956 /* CUBIC SPLINE TABLE REPULSION */
957 vfitab = _mm_add_epi32(vfitab,ifour);
958 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
959 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
960 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
961 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
962 _MM_TRANSPOSE4_PS(Y,F,G,H);
963 Heps = _mm_mul_ps(vfeps,H);
964 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
965 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
966 fvdw12 = _mm_mul_ps(c12_00,FF);
967 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
969 fscal = _mm_add_ps(felec,fvdw);
971 /* Calculate temporary vectorial force */
972 tx = _mm_mul_ps(fscal,dx00);
973 ty = _mm_mul_ps(fscal,dy00);
974 tz = _mm_mul_ps(fscal,dz00);
976 /* Update vectorial force */
977 fix0 = _mm_add_ps(fix0,tx);
978 fiy0 = _mm_add_ps(fiy0,ty);
979 fiz0 = _mm_add_ps(fiz0,tz);
981 fjx0 = _mm_add_ps(fjx0,tx);
982 fjy0 = _mm_add_ps(fjy0,ty);
983 fjz0 = _mm_add_ps(fjz0,tz);
985 /**************************
986 * CALCULATE INTERACTIONS *
987 **************************/
989 r10 = _mm_mul_ps(rsq10,rinv10);
991 /* Compute parameters for interactions between i and j atoms */
992 qq10 = _mm_mul_ps(iq1,jq0);
994 /* EWALD ELECTROSTATICS */
996 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
997 ewrt = _mm_mul_ps(r10,ewtabscale);
998 ewitab = _mm_cvttps_epi32(ewrt);
999 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1000 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1001 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1003 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1004 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1008 /* Calculate temporary vectorial force */
1009 tx = _mm_mul_ps(fscal,dx10);
1010 ty = _mm_mul_ps(fscal,dy10);
1011 tz = _mm_mul_ps(fscal,dz10);
1013 /* Update vectorial force */
1014 fix1 = _mm_add_ps(fix1,tx);
1015 fiy1 = _mm_add_ps(fiy1,ty);
1016 fiz1 = _mm_add_ps(fiz1,tz);
1018 fjx0 = _mm_add_ps(fjx0,tx);
1019 fjy0 = _mm_add_ps(fjy0,ty);
1020 fjz0 = _mm_add_ps(fjz0,tz);
1022 /**************************
1023 * CALCULATE INTERACTIONS *
1024 **************************/
1026 r20 = _mm_mul_ps(rsq20,rinv20);
1028 /* Compute parameters for interactions between i and j atoms */
1029 qq20 = _mm_mul_ps(iq2,jq0);
1031 /* EWALD ELECTROSTATICS */
1033 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1034 ewrt = _mm_mul_ps(r20,ewtabscale);
1035 ewitab = _mm_cvttps_epi32(ewrt);
1036 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1037 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1038 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1040 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1041 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1045 /* Calculate temporary vectorial force */
1046 tx = _mm_mul_ps(fscal,dx20);
1047 ty = _mm_mul_ps(fscal,dy20);
1048 tz = _mm_mul_ps(fscal,dz20);
1050 /* Update vectorial force */
1051 fix2 = _mm_add_ps(fix2,tx);
1052 fiy2 = _mm_add_ps(fiy2,ty);
1053 fiz2 = _mm_add_ps(fiz2,tz);
1055 fjx0 = _mm_add_ps(fjx0,tx);
1056 fjy0 = _mm_add_ps(fjy0,ty);
1057 fjz0 = _mm_add_ps(fjz0,tz);
1059 fjptrA = f+j_coord_offsetA;
1060 fjptrB = f+j_coord_offsetB;
1061 fjptrC = f+j_coord_offsetC;
1062 fjptrD = f+j_coord_offsetD;
1064 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1066 /* Inner loop uses 134 flops */
1069 if(jidx<j_index_end)
1072 /* Get j neighbor index, and coordinate index */
1073 jnrlistA = jjnr[jidx];
1074 jnrlistB = jjnr[jidx+1];
1075 jnrlistC = jjnr[jidx+2];
1076 jnrlistD = jjnr[jidx+3];
1077 /* Sign of each element will be negative for non-real atoms.
1078 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1079 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1081 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1082 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1083 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1084 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1085 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1086 j_coord_offsetA = DIM*jnrA;
1087 j_coord_offsetB = DIM*jnrB;
1088 j_coord_offsetC = DIM*jnrC;
1089 j_coord_offsetD = DIM*jnrD;
1091 /* load j atom coordinates */
1092 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1093 x+j_coord_offsetC,x+j_coord_offsetD,
1096 /* Calculate displacement vector */
1097 dx00 = _mm_sub_ps(ix0,jx0);
1098 dy00 = _mm_sub_ps(iy0,jy0);
1099 dz00 = _mm_sub_ps(iz0,jz0);
1100 dx10 = _mm_sub_ps(ix1,jx0);
1101 dy10 = _mm_sub_ps(iy1,jy0);
1102 dz10 = _mm_sub_ps(iz1,jz0);
1103 dx20 = _mm_sub_ps(ix2,jx0);
1104 dy20 = _mm_sub_ps(iy2,jy0);
1105 dz20 = _mm_sub_ps(iz2,jz0);
1107 /* Calculate squared distance and things based on it */
1108 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1109 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1110 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1112 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1113 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1114 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1116 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1117 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1118 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1120 /* Load parameters for j particles */
1121 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1122 charge+jnrC+0,charge+jnrD+0);
1123 vdwjidx0A = 2*vdwtype[jnrA+0];
1124 vdwjidx0B = 2*vdwtype[jnrB+0];
1125 vdwjidx0C = 2*vdwtype[jnrC+0];
1126 vdwjidx0D = 2*vdwtype[jnrD+0];
1128 fjx0 = _mm_setzero_ps();
1129 fjy0 = _mm_setzero_ps();
1130 fjz0 = _mm_setzero_ps();
1132 /**************************
1133 * CALCULATE INTERACTIONS *
1134 **************************/
1136 r00 = _mm_mul_ps(rsq00,rinv00);
1137 r00 = _mm_andnot_ps(dummy_mask,r00);
1139 /* Compute parameters for interactions between i and j atoms */
1140 qq00 = _mm_mul_ps(iq0,jq0);
1141 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1142 vdwparam+vdwioffset0+vdwjidx0B,
1143 vdwparam+vdwioffset0+vdwjidx0C,
1144 vdwparam+vdwioffset0+vdwjidx0D,
1147 /* Calculate table index by multiplying r with table scale and truncate to integer */
1148 rt = _mm_mul_ps(r00,vftabscale);
1149 vfitab = _mm_cvttps_epi32(rt);
1150 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1151 vfitab = _mm_slli_epi32(vfitab,3);
1153 /* EWALD ELECTROSTATICS */
1155 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1156 ewrt = _mm_mul_ps(r00,ewtabscale);
1157 ewitab = _mm_cvttps_epi32(ewrt);
1158 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1159 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1160 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1162 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1163 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1165 /* CUBIC SPLINE TABLE DISPERSION */
1166 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1167 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1168 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1169 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1170 _MM_TRANSPOSE4_PS(Y,F,G,H);
1171 Heps = _mm_mul_ps(vfeps,H);
1172 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1173 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1174 fvdw6 = _mm_mul_ps(c6_00,FF);
1176 /* CUBIC SPLINE TABLE REPULSION */
1177 vfitab = _mm_add_epi32(vfitab,ifour);
1178 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1179 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1180 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1181 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1182 _MM_TRANSPOSE4_PS(Y,F,G,H);
1183 Heps = _mm_mul_ps(vfeps,H);
1184 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1185 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1186 fvdw12 = _mm_mul_ps(c12_00,FF);
1187 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1189 fscal = _mm_add_ps(felec,fvdw);
1191 fscal = _mm_andnot_ps(dummy_mask,fscal);
1193 /* Calculate temporary vectorial force */
1194 tx = _mm_mul_ps(fscal,dx00);
1195 ty = _mm_mul_ps(fscal,dy00);
1196 tz = _mm_mul_ps(fscal,dz00);
1198 /* Update vectorial force */
1199 fix0 = _mm_add_ps(fix0,tx);
1200 fiy0 = _mm_add_ps(fiy0,ty);
1201 fiz0 = _mm_add_ps(fiz0,tz);
1203 fjx0 = _mm_add_ps(fjx0,tx);
1204 fjy0 = _mm_add_ps(fjy0,ty);
1205 fjz0 = _mm_add_ps(fjz0,tz);
1207 /**************************
1208 * CALCULATE INTERACTIONS *
1209 **************************/
1211 r10 = _mm_mul_ps(rsq10,rinv10);
1212 r10 = _mm_andnot_ps(dummy_mask,r10);
1214 /* Compute parameters for interactions between i and j atoms */
1215 qq10 = _mm_mul_ps(iq1,jq0);
1217 /* EWALD ELECTROSTATICS */
1219 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1220 ewrt = _mm_mul_ps(r10,ewtabscale);
1221 ewitab = _mm_cvttps_epi32(ewrt);
1222 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1223 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1224 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1226 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1227 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1231 fscal = _mm_andnot_ps(dummy_mask,fscal);
1233 /* Calculate temporary vectorial force */
1234 tx = _mm_mul_ps(fscal,dx10);
1235 ty = _mm_mul_ps(fscal,dy10);
1236 tz = _mm_mul_ps(fscal,dz10);
1238 /* Update vectorial force */
1239 fix1 = _mm_add_ps(fix1,tx);
1240 fiy1 = _mm_add_ps(fiy1,ty);
1241 fiz1 = _mm_add_ps(fiz1,tz);
1243 fjx0 = _mm_add_ps(fjx0,tx);
1244 fjy0 = _mm_add_ps(fjy0,ty);
1245 fjz0 = _mm_add_ps(fjz0,tz);
1247 /**************************
1248 * CALCULATE INTERACTIONS *
1249 **************************/
1251 r20 = _mm_mul_ps(rsq20,rinv20);
1252 r20 = _mm_andnot_ps(dummy_mask,r20);
1254 /* Compute parameters for interactions between i and j atoms */
1255 qq20 = _mm_mul_ps(iq2,jq0);
1257 /* EWALD ELECTROSTATICS */
1259 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1260 ewrt = _mm_mul_ps(r20,ewtabscale);
1261 ewitab = _mm_cvttps_epi32(ewrt);
1262 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1263 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1264 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1266 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1267 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1271 fscal = _mm_andnot_ps(dummy_mask,fscal);
1273 /* Calculate temporary vectorial force */
1274 tx = _mm_mul_ps(fscal,dx20);
1275 ty = _mm_mul_ps(fscal,dy20);
1276 tz = _mm_mul_ps(fscal,dz20);
1278 /* Update vectorial force */
1279 fix2 = _mm_add_ps(fix2,tx);
1280 fiy2 = _mm_add_ps(fiy2,ty);
1281 fiz2 = _mm_add_ps(fiz2,tz);
1283 fjx0 = _mm_add_ps(fjx0,tx);
1284 fjy0 = _mm_add_ps(fjy0,ty);
1285 fjz0 = _mm_add_ps(fjz0,tz);
1287 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1288 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1289 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1290 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1292 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1294 /* Inner loop uses 137 flops */
1297 /* End of innermost loop */
1299 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1300 f+i_coord_offset,fshift+i_shift_offset);
1302 /* Increment number of inner iterations */
1303 inneriter += j_index_end - j_index_start;
1305 /* Outer loop uses 18 flops */
1308 /* Increment number of outer iterations */
1311 /* Update outer/inner flops */
1313 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*137);