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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/gmxlib/nrnb.h"
47 #include "kernelutil_x86_sse2_single.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW3P1_VF_sse2_single
51 * Electrostatics interaction: ReactionField
52 * VdW interaction: CubicSplineTable
53 * Geometry: Water3-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecRF_VdwCSTab_GeomW3P1_VF_sse2_single
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 struct t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
73 int jnrA,jnrB,jnrC,jnrD;
74 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
75 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
81 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
89 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
91 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
92 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
93 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
96 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
99 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
100 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
102 __m128i ifour = _mm_set1_epi32(4);
103 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
105 __m128 dummy_mask,cutoff_mask;
106 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
107 __m128 one = _mm_set1_ps(1.0);
108 __m128 two = _mm_set1_ps(2.0);
114 jindex = nlist->jindex;
116 shiftidx = nlist->shift;
118 shiftvec = fr->shift_vec[0];
119 fshift = fr->fshift[0];
120 facel = _mm_set1_ps(fr->ic->epsfac);
121 charge = mdatoms->chargeA;
122 krf = _mm_set1_ps(fr->ic->k_rf);
123 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
124 crf = _mm_set1_ps(fr->ic->c_rf);
125 nvdwtype = fr->ntype;
127 vdwtype = mdatoms->typeA;
129 vftab = kernel_data->table_vdw->data;
130 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
132 /* Setup water-specific parameters */
133 inr = nlist->iinr[0];
134 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
135 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
136 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
137 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
139 /* Avoid stupid compiler warnings */
140 jnrA = jnrB = jnrC = jnrD = 0;
149 for(iidx=0;iidx<4*DIM;iidx++)
154 /* Start outer loop over neighborlists */
155 for(iidx=0; iidx<nri; iidx++)
157 /* Load shift vector for this list */
158 i_shift_offset = DIM*shiftidx[iidx];
160 /* Load limits for loop over neighbors */
161 j_index_start = jindex[iidx];
162 j_index_end = jindex[iidx+1];
164 /* Get outer coordinate index */
166 i_coord_offset = DIM*inr;
168 /* Load i particle coords and add shift vector */
169 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
170 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
172 fix0 = _mm_setzero_ps();
173 fiy0 = _mm_setzero_ps();
174 fiz0 = _mm_setzero_ps();
175 fix1 = _mm_setzero_ps();
176 fiy1 = _mm_setzero_ps();
177 fiz1 = _mm_setzero_ps();
178 fix2 = _mm_setzero_ps();
179 fiy2 = _mm_setzero_ps();
180 fiz2 = _mm_setzero_ps();
182 /* Reset potential sums */
183 velecsum = _mm_setzero_ps();
184 vvdwsum = _mm_setzero_ps();
186 /* Start inner kernel loop */
187 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
190 /* Get j neighbor index, and coordinate index */
195 j_coord_offsetA = DIM*jnrA;
196 j_coord_offsetB = DIM*jnrB;
197 j_coord_offsetC = DIM*jnrC;
198 j_coord_offsetD = DIM*jnrD;
200 /* load j atom coordinates */
201 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
202 x+j_coord_offsetC,x+j_coord_offsetD,
205 /* Calculate displacement vector */
206 dx00 = _mm_sub_ps(ix0,jx0);
207 dy00 = _mm_sub_ps(iy0,jy0);
208 dz00 = _mm_sub_ps(iz0,jz0);
209 dx10 = _mm_sub_ps(ix1,jx0);
210 dy10 = _mm_sub_ps(iy1,jy0);
211 dz10 = _mm_sub_ps(iz1,jz0);
212 dx20 = _mm_sub_ps(ix2,jx0);
213 dy20 = _mm_sub_ps(iy2,jy0);
214 dz20 = _mm_sub_ps(iz2,jz0);
216 /* Calculate squared distance and things based on it */
217 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
218 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
219 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
221 rinv00 = sse2_invsqrt_f(rsq00);
222 rinv10 = sse2_invsqrt_f(rsq10);
223 rinv20 = sse2_invsqrt_f(rsq20);
225 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
226 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
227 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
229 /* Load parameters for j particles */
230 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
231 charge+jnrC+0,charge+jnrD+0);
232 vdwjidx0A = 2*vdwtype[jnrA+0];
233 vdwjidx0B = 2*vdwtype[jnrB+0];
234 vdwjidx0C = 2*vdwtype[jnrC+0];
235 vdwjidx0D = 2*vdwtype[jnrD+0];
237 fjx0 = _mm_setzero_ps();
238 fjy0 = _mm_setzero_ps();
239 fjz0 = _mm_setzero_ps();
241 /**************************
242 * CALCULATE INTERACTIONS *
243 **************************/
245 r00 = _mm_mul_ps(rsq00,rinv00);
247 /* Compute parameters for interactions between i and j atoms */
248 qq00 = _mm_mul_ps(iq0,jq0);
249 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
250 vdwparam+vdwioffset0+vdwjidx0B,
251 vdwparam+vdwioffset0+vdwjidx0C,
252 vdwparam+vdwioffset0+vdwjidx0D,
255 /* Calculate table index by multiplying r with table scale and truncate to integer */
256 rt = _mm_mul_ps(r00,vftabscale);
257 vfitab = _mm_cvttps_epi32(rt);
258 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
259 vfitab = _mm_slli_epi32(vfitab,3);
261 /* REACTION-FIELD ELECTROSTATICS */
262 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
263 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
265 /* CUBIC SPLINE TABLE DISPERSION */
266 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
267 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
268 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
269 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
270 _MM_TRANSPOSE4_PS(Y,F,G,H);
271 Heps = _mm_mul_ps(vfeps,H);
272 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
273 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
274 vvdw6 = _mm_mul_ps(c6_00,VV);
275 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
276 fvdw6 = _mm_mul_ps(c6_00,FF);
278 /* CUBIC SPLINE TABLE REPULSION */
279 vfitab = _mm_add_epi32(vfitab,ifour);
280 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
281 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
282 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
283 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
284 _MM_TRANSPOSE4_PS(Y,F,G,H);
285 Heps = _mm_mul_ps(vfeps,H);
286 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
287 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
288 vvdw12 = _mm_mul_ps(c12_00,VV);
289 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
290 fvdw12 = _mm_mul_ps(c12_00,FF);
291 vvdw = _mm_add_ps(vvdw12,vvdw6);
292 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
294 /* Update potential sum for this i atom from the interaction with this j atom. */
295 velecsum = _mm_add_ps(velecsum,velec);
296 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
298 fscal = _mm_add_ps(felec,fvdw);
300 /* Calculate temporary vectorial force */
301 tx = _mm_mul_ps(fscal,dx00);
302 ty = _mm_mul_ps(fscal,dy00);
303 tz = _mm_mul_ps(fscal,dz00);
305 /* Update vectorial force */
306 fix0 = _mm_add_ps(fix0,tx);
307 fiy0 = _mm_add_ps(fiy0,ty);
308 fiz0 = _mm_add_ps(fiz0,tz);
310 fjx0 = _mm_add_ps(fjx0,tx);
311 fjy0 = _mm_add_ps(fjy0,ty);
312 fjz0 = _mm_add_ps(fjz0,tz);
314 /**************************
315 * CALCULATE INTERACTIONS *
316 **************************/
318 /* Compute parameters for interactions between i and j atoms */
319 qq10 = _mm_mul_ps(iq1,jq0);
321 /* REACTION-FIELD ELECTROSTATICS */
322 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
323 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
325 /* Update potential sum for this i atom from the interaction with this j atom. */
326 velecsum = _mm_add_ps(velecsum,velec);
330 /* Calculate temporary vectorial force */
331 tx = _mm_mul_ps(fscal,dx10);
332 ty = _mm_mul_ps(fscal,dy10);
333 tz = _mm_mul_ps(fscal,dz10);
335 /* Update vectorial force */
336 fix1 = _mm_add_ps(fix1,tx);
337 fiy1 = _mm_add_ps(fiy1,ty);
338 fiz1 = _mm_add_ps(fiz1,tz);
340 fjx0 = _mm_add_ps(fjx0,tx);
341 fjy0 = _mm_add_ps(fjy0,ty);
342 fjz0 = _mm_add_ps(fjz0,tz);
344 /**************************
345 * CALCULATE INTERACTIONS *
346 **************************/
348 /* Compute parameters for interactions between i and j atoms */
349 qq20 = _mm_mul_ps(iq2,jq0);
351 /* REACTION-FIELD ELECTROSTATICS */
352 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
353 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
355 /* Update potential sum for this i atom from the interaction with this j atom. */
356 velecsum = _mm_add_ps(velecsum,velec);
360 /* Calculate temporary vectorial force */
361 tx = _mm_mul_ps(fscal,dx20);
362 ty = _mm_mul_ps(fscal,dy20);
363 tz = _mm_mul_ps(fscal,dz20);
365 /* Update vectorial force */
366 fix2 = _mm_add_ps(fix2,tx);
367 fiy2 = _mm_add_ps(fiy2,ty);
368 fiz2 = _mm_add_ps(fiz2,tz);
370 fjx0 = _mm_add_ps(fjx0,tx);
371 fjy0 = _mm_add_ps(fjy0,ty);
372 fjz0 = _mm_add_ps(fjz0,tz);
374 fjptrA = f+j_coord_offsetA;
375 fjptrB = f+j_coord_offsetB;
376 fjptrC = f+j_coord_offsetC;
377 fjptrD = f+j_coord_offsetD;
379 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
381 /* Inner loop uses 131 flops */
387 /* Get j neighbor index, and coordinate index */
388 jnrlistA = jjnr[jidx];
389 jnrlistB = jjnr[jidx+1];
390 jnrlistC = jjnr[jidx+2];
391 jnrlistD = jjnr[jidx+3];
392 /* Sign of each element will be negative for non-real atoms.
393 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
394 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
396 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
397 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
398 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
399 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
400 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
401 j_coord_offsetA = DIM*jnrA;
402 j_coord_offsetB = DIM*jnrB;
403 j_coord_offsetC = DIM*jnrC;
404 j_coord_offsetD = DIM*jnrD;
406 /* load j atom coordinates */
407 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
408 x+j_coord_offsetC,x+j_coord_offsetD,
411 /* Calculate displacement vector */
412 dx00 = _mm_sub_ps(ix0,jx0);
413 dy00 = _mm_sub_ps(iy0,jy0);
414 dz00 = _mm_sub_ps(iz0,jz0);
415 dx10 = _mm_sub_ps(ix1,jx0);
416 dy10 = _mm_sub_ps(iy1,jy0);
417 dz10 = _mm_sub_ps(iz1,jz0);
418 dx20 = _mm_sub_ps(ix2,jx0);
419 dy20 = _mm_sub_ps(iy2,jy0);
420 dz20 = _mm_sub_ps(iz2,jz0);
422 /* Calculate squared distance and things based on it */
423 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
424 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
425 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
427 rinv00 = sse2_invsqrt_f(rsq00);
428 rinv10 = sse2_invsqrt_f(rsq10);
429 rinv20 = sse2_invsqrt_f(rsq20);
431 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
432 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
433 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
435 /* Load parameters for j particles */
436 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
437 charge+jnrC+0,charge+jnrD+0);
438 vdwjidx0A = 2*vdwtype[jnrA+0];
439 vdwjidx0B = 2*vdwtype[jnrB+0];
440 vdwjidx0C = 2*vdwtype[jnrC+0];
441 vdwjidx0D = 2*vdwtype[jnrD+0];
443 fjx0 = _mm_setzero_ps();
444 fjy0 = _mm_setzero_ps();
445 fjz0 = _mm_setzero_ps();
447 /**************************
448 * CALCULATE INTERACTIONS *
449 **************************/
451 r00 = _mm_mul_ps(rsq00,rinv00);
452 r00 = _mm_andnot_ps(dummy_mask,r00);
454 /* Compute parameters for interactions between i and j atoms */
455 qq00 = _mm_mul_ps(iq0,jq0);
456 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
457 vdwparam+vdwioffset0+vdwjidx0B,
458 vdwparam+vdwioffset0+vdwjidx0C,
459 vdwparam+vdwioffset0+vdwjidx0D,
462 /* Calculate table index by multiplying r with table scale and truncate to integer */
463 rt = _mm_mul_ps(r00,vftabscale);
464 vfitab = _mm_cvttps_epi32(rt);
465 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
466 vfitab = _mm_slli_epi32(vfitab,3);
468 /* REACTION-FIELD ELECTROSTATICS */
469 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
470 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
472 /* CUBIC SPLINE TABLE DISPERSION */
473 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
474 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
475 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
476 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
477 _MM_TRANSPOSE4_PS(Y,F,G,H);
478 Heps = _mm_mul_ps(vfeps,H);
479 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
480 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
481 vvdw6 = _mm_mul_ps(c6_00,VV);
482 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
483 fvdw6 = _mm_mul_ps(c6_00,FF);
485 /* CUBIC SPLINE TABLE REPULSION */
486 vfitab = _mm_add_epi32(vfitab,ifour);
487 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
488 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
489 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
490 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
491 _MM_TRANSPOSE4_PS(Y,F,G,H);
492 Heps = _mm_mul_ps(vfeps,H);
493 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
494 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
495 vvdw12 = _mm_mul_ps(c12_00,VV);
496 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
497 fvdw12 = _mm_mul_ps(c12_00,FF);
498 vvdw = _mm_add_ps(vvdw12,vvdw6);
499 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
501 /* Update potential sum for this i atom from the interaction with this j atom. */
502 velec = _mm_andnot_ps(dummy_mask,velec);
503 velecsum = _mm_add_ps(velecsum,velec);
504 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
505 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
507 fscal = _mm_add_ps(felec,fvdw);
509 fscal = _mm_andnot_ps(dummy_mask,fscal);
511 /* Calculate temporary vectorial force */
512 tx = _mm_mul_ps(fscal,dx00);
513 ty = _mm_mul_ps(fscal,dy00);
514 tz = _mm_mul_ps(fscal,dz00);
516 /* Update vectorial force */
517 fix0 = _mm_add_ps(fix0,tx);
518 fiy0 = _mm_add_ps(fiy0,ty);
519 fiz0 = _mm_add_ps(fiz0,tz);
521 fjx0 = _mm_add_ps(fjx0,tx);
522 fjy0 = _mm_add_ps(fjy0,ty);
523 fjz0 = _mm_add_ps(fjz0,tz);
525 /**************************
526 * CALCULATE INTERACTIONS *
527 **************************/
529 /* Compute parameters for interactions between i and j atoms */
530 qq10 = _mm_mul_ps(iq1,jq0);
532 /* REACTION-FIELD ELECTROSTATICS */
533 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
534 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
536 /* Update potential sum for this i atom from the interaction with this j atom. */
537 velec = _mm_andnot_ps(dummy_mask,velec);
538 velecsum = _mm_add_ps(velecsum,velec);
542 fscal = _mm_andnot_ps(dummy_mask,fscal);
544 /* Calculate temporary vectorial force */
545 tx = _mm_mul_ps(fscal,dx10);
546 ty = _mm_mul_ps(fscal,dy10);
547 tz = _mm_mul_ps(fscal,dz10);
549 /* Update vectorial force */
550 fix1 = _mm_add_ps(fix1,tx);
551 fiy1 = _mm_add_ps(fiy1,ty);
552 fiz1 = _mm_add_ps(fiz1,tz);
554 fjx0 = _mm_add_ps(fjx0,tx);
555 fjy0 = _mm_add_ps(fjy0,ty);
556 fjz0 = _mm_add_ps(fjz0,tz);
558 /**************************
559 * CALCULATE INTERACTIONS *
560 **************************/
562 /* Compute parameters for interactions between i and j atoms */
563 qq20 = _mm_mul_ps(iq2,jq0);
565 /* REACTION-FIELD ELECTROSTATICS */
566 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
567 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
569 /* Update potential sum for this i atom from the interaction with this j atom. */
570 velec = _mm_andnot_ps(dummy_mask,velec);
571 velecsum = _mm_add_ps(velecsum,velec);
575 fscal = _mm_andnot_ps(dummy_mask,fscal);
577 /* Calculate temporary vectorial force */
578 tx = _mm_mul_ps(fscal,dx20);
579 ty = _mm_mul_ps(fscal,dy20);
580 tz = _mm_mul_ps(fscal,dz20);
582 /* Update vectorial force */
583 fix2 = _mm_add_ps(fix2,tx);
584 fiy2 = _mm_add_ps(fiy2,ty);
585 fiz2 = _mm_add_ps(fiz2,tz);
587 fjx0 = _mm_add_ps(fjx0,tx);
588 fjy0 = _mm_add_ps(fjy0,ty);
589 fjz0 = _mm_add_ps(fjz0,tz);
591 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
592 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
593 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
594 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
596 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
598 /* Inner loop uses 132 flops */
601 /* End of innermost loop */
603 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
604 f+i_coord_offset,fshift+i_shift_offset);
607 /* Update potential energies */
608 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
609 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
611 /* Increment number of inner iterations */
612 inneriter += j_index_end - j_index_start;
614 /* Outer loop uses 20 flops */
617 /* Increment number of outer iterations */
620 /* Update outer/inner flops */
622 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*132);
625 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_sse2_single
626 * Electrostatics interaction: ReactionField
627 * VdW interaction: CubicSplineTable
628 * Geometry: Water3-Particle
629 * Calculate force/pot: Force
632 nb_kernel_ElecRF_VdwCSTab_GeomW3P1_F_sse2_single
633 (t_nblist * gmx_restrict nlist,
634 rvec * gmx_restrict xx,
635 rvec * gmx_restrict ff,
636 struct t_forcerec * gmx_restrict fr,
637 t_mdatoms * gmx_restrict mdatoms,
638 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
639 t_nrnb * gmx_restrict nrnb)
641 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
642 * just 0 for non-waters.
643 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
644 * jnr indices corresponding to data put in the four positions in the SIMD register.
646 int i_shift_offset,i_coord_offset,outeriter,inneriter;
647 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
648 int jnrA,jnrB,jnrC,jnrD;
649 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
650 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
651 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
653 real *shiftvec,*fshift,*x,*f;
654 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
656 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
658 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
660 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
662 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
663 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
664 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
665 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
666 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
667 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
668 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
671 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
674 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
675 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
677 __m128i ifour = _mm_set1_epi32(4);
678 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
680 __m128 dummy_mask,cutoff_mask;
681 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
682 __m128 one = _mm_set1_ps(1.0);
683 __m128 two = _mm_set1_ps(2.0);
689 jindex = nlist->jindex;
691 shiftidx = nlist->shift;
693 shiftvec = fr->shift_vec[0];
694 fshift = fr->fshift[0];
695 facel = _mm_set1_ps(fr->ic->epsfac);
696 charge = mdatoms->chargeA;
697 krf = _mm_set1_ps(fr->ic->k_rf);
698 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
699 crf = _mm_set1_ps(fr->ic->c_rf);
700 nvdwtype = fr->ntype;
702 vdwtype = mdatoms->typeA;
704 vftab = kernel_data->table_vdw->data;
705 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
707 /* Setup water-specific parameters */
708 inr = nlist->iinr[0];
709 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
710 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
711 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
712 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
714 /* Avoid stupid compiler warnings */
715 jnrA = jnrB = jnrC = jnrD = 0;
724 for(iidx=0;iidx<4*DIM;iidx++)
729 /* Start outer loop over neighborlists */
730 for(iidx=0; iidx<nri; iidx++)
732 /* Load shift vector for this list */
733 i_shift_offset = DIM*shiftidx[iidx];
735 /* Load limits for loop over neighbors */
736 j_index_start = jindex[iidx];
737 j_index_end = jindex[iidx+1];
739 /* Get outer coordinate index */
741 i_coord_offset = DIM*inr;
743 /* Load i particle coords and add shift vector */
744 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
745 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
747 fix0 = _mm_setzero_ps();
748 fiy0 = _mm_setzero_ps();
749 fiz0 = _mm_setzero_ps();
750 fix1 = _mm_setzero_ps();
751 fiy1 = _mm_setzero_ps();
752 fiz1 = _mm_setzero_ps();
753 fix2 = _mm_setzero_ps();
754 fiy2 = _mm_setzero_ps();
755 fiz2 = _mm_setzero_ps();
757 /* Start inner kernel loop */
758 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
761 /* Get j neighbor index, and coordinate index */
766 j_coord_offsetA = DIM*jnrA;
767 j_coord_offsetB = DIM*jnrB;
768 j_coord_offsetC = DIM*jnrC;
769 j_coord_offsetD = DIM*jnrD;
771 /* load j atom coordinates */
772 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
773 x+j_coord_offsetC,x+j_coord_offsetD,
776 /* Calculate displacement vector */
777 dx00 = _mm_sub_ps(ix0,jx0);
778 dy00 = _mm_sub_ps(iy0,jy0);
779 dz00 = _mm_sub_ps(iz0,jz0);
780 dx10 = _mm_sub_ps(ix1,jx0);
781 dy10 = _mm_sub_ps(iy1,jy0);
782 dz10 = _mm_sub_ps(iz1,jz0);
783 dx20 = _mm_sub_ps(ix2,jx0);
784 dy20 = _mm_sub_ps(iy2,jy0);
785 dz20 = _mm_sub_ps(iz2,jz0);
787 /* Calculate squared distance and things based on it */
788 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
789 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
790 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
792 rinv00 = sse2_invsqrt_f(rsq00);
793 rinv10 = sse2_invsqrt_f(rsq10);
794 rinv20 = sse2_invsqrt_f(rsq20);
796 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
797 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
798 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
800 /* Load parameters for j particles */
801 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
802 charge+jnrC+0,charge+jnrD+0);
803 vdwjidx0A = 2*vdwtype[jnrA+0];
804 vdwjidx0B = 2*vdwtype[jnrB+0];
805 vdwjidx0C = 2*vdwtype[jnrC+0];
806 vdwjidx0D = 2*vdwtype[jnrD+0];
808 fjx0 = _mm_setzero_ps();
809 fjy0 = _mm_setzero_ps();
810 fjz0 = _mm_setzero_ps();
812 /**************************
813 * CALCULATE INTERACTIONS *
814 **************************/
816 r00 = _mm_mul_ps(rsq00,rinv00);
818 /* Compute parameters for interactions between i and j atoms */
819 qq00 = _mm_mul_ps(iq0,jq0);
820 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
821 vdwparam+vdwioffset0+vdwjidx0B,
822 vdwparam+vdwioffset0+vdwjidx0C,
823 vdwparam+vdwioffset0+vdwjidx0D,
826 /* Calculate table index by multiplying r with table scale and truncate to integer */
827 rt = _mm_mul_ps(r00,vftabscale);
828 vfitab = _mm_cvttps_epi32(rt);
829 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
830 vfitab = _mm_slli_epi32(vfitab,3);
832 /* REACTION-FIELD ELECTROSTATICS */
833 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
835 /* CUBIC SPLINE TABLE DISPERSION */
836 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
837 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
838 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
839 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
840 _MM_TRANSPOSE4_PS(Y,F,G,H);
841 Heps = _mm_mul_ps(vfeps,H);
842 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
843 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
844 fvdw6 = _mm_mul_ps(c6_00,FF);
846 /* CUBIC SPLINE TABLE REPULSION */
847 vfitab = _mm_add_epi32(vfitab,ifour);
848 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
849 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
850 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
851 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
852 _MM_TRANSPOSE4_PS(Y,F,G,H);
853 Heps = _mm_mul_ps(vfeps,H);
854 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
855 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
856 fvdw12 = _mm_mul_ps(c12_00,FF);
857 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
859 fscal = _mm_add_ps(felec,fvdw);
861 /* Calculate temporary vectorial force */
862 tx = _mm_mul_ps(fscal,dx00);
863 ty = _mm_mul_ps(fscal,dy00);
864 tz = _mm_mul_ps(fscal,dz00);
866 /* Update vectorial force */
867 fix0 = _mm_add_ps(fix0,tx);
868 fiy0 = _mm_add_ps(fiy0,ty);
869 fiz0 = _mm_add_ps(fiz0,tz);
871 fjx0 = _mm_add_ps(fjx0,tx);
872 fjy0 = _mm_add_ps(fjy0,ty);
873 fjz0 = _mm_add_ps(fjz0,tz);
875 /**************************
876 * CALCULATE INTERACTIONS *
877 **************************/
879 /* Compute parameters for interactions between i and j atoms */
880 qq10 = _mm_mul_ps(iq1,jq0);
882 /* REACTION-FIELD ELECTROSTATICS */
883 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
887 /* Calculate temporary vectorial force */
888 tx = _mm_mul_ps(fscal,dx10);
889 ty = _mm_mul_ps(fscal,dy10);
890 tz = _mm_mul_ps(fscal,dz10);
892 /* Update vectorial force */
893 fix1 = _mm_add_ps(fix1,tx);
894 fiy1 = _mm_add_ps(fiy1,ty);
895 fiz1 = _mm_add_ps(fiz1,tz);
897 fjx0 = _mm_add_ps(fjx0,tx);
898 fjy0 = _mm_add_ps(fjy0,ty);
899 fjz0 = _mm_add_ps(fjz0,tz);
901 /**************************
902 * CALCULATE INTERACTIONS *
903 **************************/
905 /* Compute parameters for interactions between i and j atoms */
906 qq20 = _mm_mul_ps(iq2,jq0);
908 /* REACTION-FIELD ELECTROSTATICS */
909 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
913 /* Calculate temporary vectorial force */
914 tx = _mm_mul_ps(fscal,dx20);
915 ty = _mm_mul_ps(fscal,dy20);
916 tz = _mm_mul_ps(fscal,dz20);
918 /* Update vectorial force */
919 fix2 = _mm_add_ps(fix2,tx);
920 fiy2 = _mm_add_ps(fiy2,ty);
921 fiz2 = _mm_add_ps(fiz2,tz);
923 fjx0 = _mm_add_ps(fjx0,tx);
924 fjy0 = _mm_add_ps(fjy0,ty);
925 fjz0 = _mm_add_ps(fjz0,tz);
927 fjptrA = f+j_coord_offsetA;
928 fjptrB = f+j_coord_offsetB;
929 fjptrC = f+j_coord_offsetC;
930 fjptrD = f+j_coord_offsetD;
932 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
934 /* Inner loop uses 108 flops */
940 /* Get j neighbor index, and coordinate index */
941 jnrlistA = jjnr[jidx];
942 jnrlistB = jjnr[jidx+1];
943 jnrlistC = jjnr[jidx+2];
944 jnrlistD = jjnr[jidx+3];
945 /* Sign of each element will be negative for non-real atoms.
946 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
947 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
949 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
950 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
951 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
952 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
953 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
954 j_coord_offsetA = DIM*jnrA;
955 j_coord_offsetB = DIM*jnrB;
956 j_coord_offsetC = DIM*jnrC;
957 j_coord_offsetD = DIM*jnrD;
959 /* load j atom coordinates */
960 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
961 x+j_coord_offsetC,x+j_coord_offsetD,
964 /* Calculate displacement vector */
965 dx00 = _mm_sub_ps(ix0,jx0);
966 dy00 = _mm_sub_ps(iy0,jy0);
967 dz00 = _mm_sub_ps(iz0,jz0);
968 dx10 = _mm_sub_ps(ix1,jx0);
969 dy10 = _mm_sub_ps(iy1,jy0);
970 dz10 = _mm_sub_ps(iz1,jz0);
971 dx20 = _mm_sub_ps(ix2,jx0);
972 dy20 = _mm_sub_ps(iy2,jy0);
973 dz20 = _mm_sub_ps(iz2,jz0);
975 /* Calculate squared distance and things based on it */
976 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
977 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
978 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
980 rinv00 = sse2_invsqrt_f(rsq00);
981 rinv10 = sse2_invsqrt_f(rsq10);
982 rinv20 = sse2_invsqrt_f(rsq20);
984 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
985 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
986 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
988 /* Load parameters for j particles */
989 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
990 charge+jnrC+0,charge+jnrD+0);
991 vdwjidx0A = 2*vdwtype[jnrA+0];
992 vdwjidx0B = 2*vdwtype[jnrB+0];
993 vdwjidx0C = 2*vdwtype[jnrC+0];
994 vdwjidx0D = 2*vdwtype[jnrD+0];
996 fjx0 = _mm_setzero_ps();
997 fjy0 = _mm_setzero_ps();
998 fjz0 = _mm_setzero_ps();
1000 /**************************
1001 * CALCULATE INTERACTIONS *
1002 **************************/
1004 r00 = _mm_mul_ps(rsq00,rinv00);
1005 r00 = _mm_andnot_ps(dummy_mask,r00);
1007 /* Compute parameters for interactions between i and j atoms */
1008 qq00 = _mm_mul_ps(iq0,jq0);
1009 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1010 vdwparam+vdwioffset0+vdwjidx0B,
1011 vdwparam+vdwioffset0+vdwjidx0C,
1012 vdwparam+vdwioffset0+vdwjidx0D,
1015 /* Calculate table index by multiplying r with table scale and truncate to integer */
1016 rt = _mm_mul_ps(r00,vftabscale);
1017 vfitab = _mm_cvttps_epi32(rt);
1018 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1019 vfitab = _mm_slli_epi32(vfitab,3);
1021 /* REACTION-FIELD ELECTROSTATICS */
1022 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1024 /* CUBIC SPLINE TABLE DISPERSION */
1025 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1026 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1027 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1028 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1029 _MM_TRANSPOSE4_PS(Y,F,G,H);
1030 Heps = _mm_mul_ps(vfeps,H);
1031 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1032 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1033 fvdw6 = _mm_mul_ps(c6_00,FF);
1035 /* CUBIC SPLINE TABLE REPULSION */
1036 vfitab = _mm_add_epi32(vfitab,ifour);
1037 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1038 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1039 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1040 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1041 _MM_TRANSPOSE4_PS(Y,F,G,H);
1042 Heps = _mm_mul_ps(vfeps,H);
1043 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1044 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1045 fvdw12 = _mm_mul_ps(c12_00,FF);
1046 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1048 fscal = _mm_add_ps(felec,fvdw);
1050 fscal = _mm_andnot_ps(dummy_mask,fscal);
1052 /* Calculate temporary vectorial force */
1053 tx = _mm_mul_ps(fscal,dx00);
1054 ty = _mm_mul_ps(fscal,dy00);
1055 tz = _mm_mul_ps(fscal,dz00);
1057 /* Update vectorial force */
1058 fix0 = _mm_add_ps(fix0,tx);
1059 fiy0 = _mm_add_ps(fiy0,ty);
1060 fiz0 = _mm_add_ps(fiz0,tz);
1062 fjx0 = _mm_add_ps(fjx0,tx);
1063 fjy0 = _mm_add_ps(fjy0,ty);
1064 fjz0 = _mm_add_ps(fjz0,tz);
1066 /**************************
1067 * CALCULATE INTERACTIONS *
1068 **************************/
1070 /* Compute parameters for interactions between i and j atoms */
1071 qq10 = _mm_mul_ps(iq1,jq0);
1073 /* REACTION-FIELD ELECTROSTATICS */
1074 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1078 fscal = _mm_andnot_ps(dummy_mask,fscal);
1080 /* Calculate temporary vectorial force */
1081 tx = _mm_mul_ps(fscal,dx10);
1082 ty = _mm_mul_ps(fscal,dy10);
1083 tz = _mm_mul_ps(fscal,dz10);
1085 /* Update vectorial force */
1086 fix1 = _mm_add_ps(fix1,tx);
1087 fiy1 = _mm_add_ps(fiy1,ty);
1088 fiz1 = _mm_add_ps(fiz1,tz);
1090 fjx0 = _mm_add_ps(fjx0,tx);
1091 fjy0 = _mm_add_ps(fjy0,ty);
1092 fjz0 = _mm_add_ps(fjz0,tz);
1094 /**************************
1095 * CALCULATE INTERACTIONS *
1096 **************************/
1098 /* Compute parameters for interactions between i and j atoms */
1099 qq20 = _mm_mul_ps(iq2,jq0);
1101 /* REACTION-FIELD ELECTROSTATICS */
1102 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1106 fscal = _mm_andnot_ps(dummy_mask,fscal);
1108 /* Calculate temporary vectorial force */
1109 tx = _mm_mul_ps(fscal,dx20);
1110 ty = _mm_mul_ps(fscal,dy20);
1111 tz = _mm_mul_ps(fscal,dz20);
1113 /* Update vectorial force */
1114 fix2 = _mm_add_ps(fix2,tx);
1115 fiy2 = _mm_add_ps(fiy2,ty);
1116 fiz2 = _mm_add_ps(fiz2,tz);
1118 fjx0 = _mm_add_ps(fjx0,tx);
1119 fjy0 = _mm_add_ps(fjy0,ty);
1120 fjz0 = _mm_add_ps(fjz0,tz);
1122 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1123 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1124 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1125 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1127 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1129 /* Inner loop uses 109 flops */
1132 /* End of innermost loop */
1134 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1135 f+i_coord_offset,fshift+i_shift_offset);
1137 /* Increment number of inner iterations */
1138 inneriter += j_index_end - j_index_start;
1140 /* Outer loop uses 18 flops */
1143 /* Increment number of outer iterations */
1146 /* Update outer/inner flops */
1148 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*109);