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36 * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_sse4_1_single.h"
48 #include "kernelutil_x86_sse4_1_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_VF_sse4_1_single
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_VF_sse4_1_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
90 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
91 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
92 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
93 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
94 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
97 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
100 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
101 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
103 __m128i ifour = _mm_set1_epi32(4);
104 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
106 __m128 dummy_mask,cutoff_mask;
107 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
108 __m128 one = _mm_set1_ps(1.0);
109 __m128 two = _mm_set1_ps(2.0);
115 jindex = nlist->jindex;
117 shiftidx = nlist->shift;
119 shiftvec = fr->shift_vec[0];
120 fshift = fr->fshift[0];
121 facel = _mm_set1_ps(fr->epsfac);
122 charge = mdatoms->chargeA;
123 nvdwtype = fr->ntype;
125 vdwtype = mdatoms->typeA;
127 vftab = kernel_data->table_vdw->data;
128 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
130 /* Setup water-specific parameters */
131 inr = nlist->iinr[0];
132 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
133 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
134 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
135 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
137 /* Avoid stupid compiler warnings */
138 jnrA = jnrB = jnrC = jnrD = 0;
147 for(iidx=0;iidx<4*DIM;iidx++)
152 /* Start outer loop over neighborlists */
153 for(iidx=0; iidx<nri; iidx++)
155 /* Load shift vector for this list */
156 i_shift_offset = DIM*shiftidx[iidx];
158 /* Load limits for loop over neighbors */
159 j_index_start = jindex[iidx];
160 j_index_end = jindex[iidx+1];
162 /* Get outer coordinate index */
164 i_coord_offset = DIM*inr;
166 /* Load i particle coords and add shift vector */
167 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
168 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
170 fix0 = _mm_setzero_ps();
171 fiy0 = _mm_setzero_ps();
172 fiz0 = _mm_setzero_ps();
173 fix1 = _mm_setzero_ps();
174 fiy1 = _mm_setzero_ps();
175 fiz1 = _mm_setzero_ps();
176 fix2 = _mm_setzero_ps();
177 fiy2 = _mm_setzero_ps();
178 fiz2 = _mm_setzero_ps();
180 /* Reset potential sums */
181 velecsum = _mm_setzero_ps();
182 vvdwsum = _mm_setzero_ps();
184 /* Start inner kernel loop */
185 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
188 /* Get j neighbor index, and coordinate index */
193 j_coord_offsetA = DIM*jnrA;
194 j_coord_offsetB = DIM*jnrB;
195 j_coord_offsetC = DIM*jnrC;
196 j_coord_offsetD = DIM*jnrD;
198 /* load j atom coordinates */
199 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
200 x+j_coord_offsetC,x+j_coord_offsetD,
203 /* Calculate displacement vector */
204 dx00 = _mm_sub_ps(ix0,jx0);
205 dy00 = _mm_sub_ps(iy0,jy0);
206 dz00 = _mm_sub_ps(iz0,jz0);
207 dx10 = _mm_sub_ps(ix1,jx0);
208 dy10 = _mm_sub_ps(iy1,jy0);
209 dz10 = _mm_sub_ps(iz1,jz0);
210 dx20 = _mm_sub_ps(ix2,jx0);
211 dy20 = _mm_sub_ps(iy2,jy0);
212 dz20 = _mm_sub_ps(iz2,jz0);
214 /* Calculate squared distance and things based on it */
215 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
216 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
217 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
219 rinv00 = gmx_mm_invsqrt_ps(rsq00);
220 rinv10 = gmx_mm_invsqrt_ps(rsq10);
221 rinv20 = gmx_mm_invsqrt_ps(rsq20);
223 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
224 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
225 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
227 /* Load parameters for j particles */
228 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
229 charge+jnrC+0,charge+jnrD+0);
230 vdwjidx0A = 2*vdwtype[jnrA+0];
231 vdwjidx0B = 2*vdwtype[jnrB+0];
232 vdwjidx0C = 2*vdwtype[jnrC+0];
233 vdwjidx0D = 2*vdwtype[jnrD+0];
235 fjx0 = _mm_setzero_ps();
236 fjy0 = _mm_setzero_ps();
237 fjz0 = _mm_setzero_ps();
239 /**************************
240 * CALCULATE INTERACTIONS *
241 **************************/
243 r00 = _mm_mul_ps(rsq00,rinv00);
245 /* Compute parameters for interactions between i and j atoms */
246 qq00 = _mm_mul_ps(iq0,jq0);
247 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
248 vdwparam+vdwioffset0+vdwjidx0B,
249 vdwparam+vdwioffset0+vdwjidx0C,
250 vdwparam+vdwioffset0+vdwjidx0D,
253 /* Calculate table index by multiplying r with table scale and truncate to integer */
254 rt = _mm_mul_ps(r00,vftabscale);
255 vfitab = _mm_cvttps_epi32(rt);
256 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
257 vfitab = _mm_slli_epi32(vfitab,3);
259 /* COULOMB ELECTROSTATICS */
260 velec = _mm_mul_ps(qq00,rinv00);
261 felec = _mm_mul_ps(velec,rinvsq00);
263 /* CUBIC SPLINE TABLE DISPERSION */
264 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
265 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
266 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
267 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
268 _MM_TRANSPOSE4_PS(Y,F,G,H);
269 Heps = _mm_mul_ps(vfeps,H);
270 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
271 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
272 vvdw6 = _mm_mul_ps(c6_00,VV);
273 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
274 fvdw6 = _mm_mul_ps(c6_00,FF);
276 /* CUBIC SPLINE TABLE REPULSION */
277 vfitab = _mm_add_epi32(vfitab,ifour);
278 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
279 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
280 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
281 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
282 _MM_TRANSPOSE4_PS(Y,F,G,H);
283 Heps = _mm_mul_ps(vfeps,H);
284 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
285 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
286 vvdw12 = _mm_mul_ps(c12_00,VV);
287 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
288 fvdw12 = _mm_mul_ps(c12_00,FF);
289 vvdw = _mm_add_ps(vvdw12,vvdw6);
290 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
292 /* Update potential sum for this i atom from the interaction with this j atom. */
293 velecsum = _mm_add_ps(velecsum,velec);
294 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
296 fscal = _mm_add_ps(felec,fvdw);
298 /* Calculate temporary vectorial force */
299 tx = _mm_mul_ps(fscal,dx00);
300 ty = _mm_mul_ps(fscal,dy00);
301 tz = _mm_mul_ps(fscal,dz00);
303 /* Update vectorial force */
304 fix0 = _mm_add_ps(fix0,tx);
305 fiy0 = _mm_add_ps(fiy0,ty);
306 fiz0 = _mm_add_ps(fiz0,tz);
308 fjx0 = _mm_add_ps(fjx0,tx);
309 fjy0 = _mm_add_ps(fjy0,ty);
310 fjz0 = _mm_add_ps(fjz0,tz);
312 /**************************
313 * CALCULATE INTERACTIONS *
314 **************************/
316 /* Compute parameters for interactions between i and j atoms */
317 qq10 = _mm_mul_ps(iq1,jq0);
319 /* COULOMB ELECTROSTATICS */
320 velec = _mm_mul_ps(qq10,rinv10);
321 felec = _mm_mul_ps(velec,rinvsq10);
323 /* Update potential sum for this i atom from the interaction with this j atom. */
324 velecsum = _mm_add_ps(velecsum,velec);
328 /* Calculate temporary vectorial force */
329 tx = _mm_mul_ps(fscal,dx10);
330 ty = _mm_mul_ps(fscal,dy10);
331 tz = _mm_mul_ps(fscal,dz10);
333 /* Update vectorial force */
334 fix1 = _mm_add_ps(fix1,tx);
335 fiy1 = _mm_add_ps(fiy1,ty);
336 fiz1 = _mm_add_ps(fiz1,tz);
338 fjx0 = _mm_add_ps(fjx0,tx);
339 fjy0 = _mm_add_ps(fjy0,ty);
340 fjz0 = _mm_add_ps(fjz0,tz);
342 /**************************
343 * CALCULATE INTERACTIONS *
344 **************************/
346 /* Compute parameters for interactions between i and j atoms */
347 qq20 = _mm_mul_ps(iq2,jq0);
349 /* COULOMB ELECTROSTATICS */
350 velec = _mm_mul_ps(qq20,rinv20);
351 felec = _mm_mul_ps(velec,rinvsq20);
353 /* Update potential sum for this i atom from the interaction with this j atom. */
354 velecsum = _mm_add_ps(velecsum,velec);
358 /* Calculate temporary vectorial force */
359 tx = _mm_mul_ps(fscal,dx20);
360 ty = _mm_mul_ps(fscal,dy20);
361 tz = _mm_mul_ps(fscal,dz20);
363 /* Update vectorial force */
364 fix2 = _mm_add_ps(fix2,tx);
365 fiy2 = _mm_add_ps(fiy2,ty);
366 fiz2 = _mm_add_ps(fiz2,tz);
368 fjx0 = _mm_add_ps(fjx0,tx);
369 fjy0 = _mm_add_ps(fjy0,ty);
370 fjz0 = _mm_add_ps(fjz0,tz);
372 fjptrA = f+j_coord_offsetA;
373 fjptrB = f+j_coord_offsetB;
374 fjptrC = f+j_coord_offsetC;
375 fjptrD = f+j_coord_offsetD;
377 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
379 /* Inner loop uses 119 flops */
385 /* Get j neighbor index, and coordinate index */
386 jnrlistA = jjnr[jidx];
387 jnrlistB = jjnr[jidx+1];
388 jnrlistC = jjnr[jidx+2];
389 jnrlistD = jjnr[jidx+3];
390 /* Sign of each element will be negative for non-real atoms.
391 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
392 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
394 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
395 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
396 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
397 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
398 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
399 j_coord_offsetA = DIM*jnrA;
400 j_coord_offsetB = DIM*jnrB;
401 j_coord_offsetC = DIM*jnrC;
402 j_coord_offsetD = DIM*jnrD;
404 /* load j atom coordinates */
405 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
406 x+j_coord_offsetC,x+j_coord_offsetD,
409 /* Calculate displacement vector */
410 dx00 = _mm_sub_ps(ix0,jx0);
411 dy00 = _mm_sub_ps(iy0,jy0);
412 dz00 = _mm_sub_ps(iz0,jz0);
413 dx10 = _mm_sub_ps(ix1,jx0);
414 dy10 = _mm_sub_ps(iy1,jy0);
415 dz10 = _mm_sub_ps(iz1,jz0);
416 dx20 = _mm_sub_ps(ix2,jx0);
417 dy20 = _mm_sub_ps(iy2,jy0);
418 dz20 = _mm_sub_ps(iz2,jz0);
420 /* Calculate squared distance and things based on it */
421 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
422 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
423 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
425 rinv00 = gmx_mm_invsqrt_ps(rsq00);
426 rinv10 = gmx_mm_invsqrt_ps(rsq10);
427 rinv20 = gmx_mm_invsqrt_ps(rsq20);
429 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
430 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
431 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
433 /* Load parameters for j particles */
434 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
435 charge+jnrC+0,charge+jnrD+0);
436 vdwjidx0A = 2*vdwtype[jnrA+0];
437 vdwjidx0B = 2*vdwtype[jnrB+0];
438 vdwjidx0C = 2*vdwtype[jnrC+0];
439 vdwjidx0D = 2*vdwtype[jnrD+0];
441 fjx0 = _mm_setzero_ps();
442 fjy0 = _mm_setzero_ps();
443 fjz0 = _mm_setzero_ps();
445 /**************************
446 * CALCULATE INTERACTIONS *
447 **************************/
449 r00 = _mm_mul_ps(rsq00,rinv00);
450 r00 = _mm_andnot_ps(dummy_mask,r00);
452 /* Compute parameters for interactions between i and j atoms */
453 qq00 = _mm_mul_ps(iq0,jq0);
454 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
455 vdwparam+vdwioffset0+vdwjidx0B,
456 vdwparam+vdwioffset0+vdwjidx0C,
457 vdwparam+vdwioffset0+vdwjidx0D,
460 /* Calculate table index by multiplying r with table scale and truncate to integer */
461 rt = _mm_mul_ps(r00,vftabscale);
462 vfitab = _mm_cvttps_epi32(rt);
463 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
464 vfitab = _mm_slli_epi32(vfitab,3);
466 /* COULOMB ELECTROSTATICS */
467 velec = _mm_mul_ps(qq00,rinv00);
468 felec = _mm_mul_ps(velec,rinvsq00);
470 /* CUBIC SPLINE TABLE DISPERSION */
471 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
472 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
473 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
474 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
475 _MM_TRANSPOSE4_PS(Y,F,G,H);
476 Heps = _mm_mul_ps(vfeps,H);
477 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
478 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
479 vvdw6 = _mm_mul_ps(c6_00,VV);
480 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
481 fvdw6 = _mm_mul_ps(c6_00,FF);
483 /* CUBIC SPLINE TABLE REPULSION */
484 vfitab = _mm_add_epi32(vfitab,ifour);
485 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
486 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
487 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
488 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
489 _MM_TRANSPOSE4_PS(Y,F,G,H);
490 Heps = _mm_mul_ps(vfeps,H);
491 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
492 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
493 vvdw12 = _mm_mul_ps(c12_00,VV);
494 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
495 fvdw12 = _mm_mul_ps(c12_00,FF);
496 vvdw = _mm_add_ps(vvdw12,vvdw6);
497 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
499 /* Update potential sum for this i atom from the interaction with this j atom. */
500 velec = _mm_andnot_ps(dummy_mask,velec);
501 velecsum = _mm_add_ps(velecsum,velec);
502 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
503 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
505 fscal = _mm_add_ps(felec,fvdw);
507 fscal = _mm_andnot_ps(dummy_mask,fscal);
509 /* Calculate temporary vectorial force */
510 tx = _mm_mul_ps(fscal,dx00);
511 ty = _mm_mul_ps(fscal,dy00);
512 tz = _mm_mul_ps(fscal,dz00);
514 /* Update vectorial force */
515 fix0 = _mm_add_ps(fix0,tx);
516 fiy0 = _mm_add_ps(fiy0,ty);
517 fiz0 = _mm_add_ps(fiz0,tz);
519 fjx0 = _mm_add_ps(fjx0,tx);
520 fjy0 = _mm_add_ps(fjy0,ty);
521 fjz0 = _mm_add_ps(fjz0,tz);
523 /**************************
524 * CALCULATE INTERACTIONS *
525 **************************/
527 /* Compute parameters for interactions between i and j atoms */
528 qq10 = _mm_mul_ps(iq1,jq0);
530 /* COULOMB ELECTROSTATICS */
531 velec = _mm_mul_ps(qq10,rinv10);
532 felec = _mm_mul_ps(velec,rinvsq10);
534 /* Update potential sum for this i atom from the interaction with this j atom. */
535 velec = _mm_andnot_ps(dummy_mask,velec);
536 velecsum = _mm_add_ps(velecsum,velec);
540 fscal = _mm_andnot_ps(dummy_mask,fscal);
542 /* Calculate temporary vectorial force */
543 tx = _mm_mul_ps(fscal,dx10);
544 ty = _mm_mul_ps(fscal,dy10);
545 tz = _mm_mul_ps(fscal,dz10);
547 /* Update vectorial force */
548 fix1 = _mm_add_ps(fix1,tx);
549 fiy1 = _mm_add_ps(fiy1,ty);
550 fiz1 = _mm_add_ps(fiz1,tz);
552 fjx0 = _mm_add_ps(fjx0,tx);
553 fjy0 = _mm_add_ps(fjy0,ty);
554 fjz0 = _mm_add_ps(fjz0,tz);
556 /**************************
557 * CALCULATE INTERACTIONS *
558 **************************/
560 /* Compute parameters for interactions between i and j atoms */
561 qq20 = _mm_mul_ps(iq2,jq0);
563 /* COULOMB ELECTROSTATICS */
564 velec = _mm_mul_ps(qq20,rinv20);
565 felec = _mm_mul_ps(velec,rinvsq20);
567 /* Update potential sum for this i atom from the interaction with this j atom. */
568 velec = _mm_andnot_ps(dummy_mask,velec);
569 velecsum = _mm_add_ps(velecsum,velec);
573 fscal = _mm_andnot_ps(dummy_mask,fscal);
575 /* Calculate temporary vectorial force */
576 tx = _mm_mul_ps(fscal,dx20);
577 ty = _mm_mul_ps(fscal,dy20);
578 tz = _mm_mul_ps(fscal,dz20);
580 /* Update vectorial force */
581 fix2 = _mm_add_ps(fix2,tx);
582 fiy2 = _mm_add_ps(fiy2,ty);
583 fiz2 = _mm_add_ps(fiz2,tz);
585 fjx0 = _mm_add_ps(fjx0,tx);
586 fjy0 = _mm_add_ps(fjy0,ty);
587 fjz0 = _mm_add_ps(fjz0,tz);
589 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
590 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
591 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
592 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
594 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
596 /* Inner loop uses 120 flops */
599 /* End of innermost loop */
601 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
602 f+i_coord_offset,fshift+i_shift_offset);
605 /* Update potential energies */
606 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
607 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
609 /* Increment number of inner iterations */
610 inneriter += j_index_end - j_index_start;
612 /* Outer loop uses 20 flops */
615 /* Increment number of outer iterations */
618 /* Update outer/inner flops */
620 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*120);
623 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_F_sse4_1_single
624 * Electrostatics interaction: Coulomb
625 * VdW interaction: CubicSplineTable
626 * Geometry: Water3-Particle
627 * Calculate force/pot: Force
630 nb_kernel_ElecCoul_VdwCSTab_GeomW3P1_F_sse4_1_single
631 (t_nblist * gmx_restrict nlist,
632 rvec * gmx_restrict xx,
633 rvec * gmx_restrict ff,
634 t_forcerec * gmx_restrict fr,
635 t_mdatoms * gmx_restrict mdatoms,
636 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
637 t_nrnb * gmx_restrict nrnb)
639 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
640 * just 0 for non-waters.
641 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
642 * jnr indices corresponding to data put in the four positions in the SIMD register.
644 int i_shift_offset,i_coord_offset,outeriter,inneriter;
645 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
646 int jnrA,jnrB,jnrC,jnrD;
647 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
648 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
649 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
651 real *shiftvec,*fshift,*x,*f;
652 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
654 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
656 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
658 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
660 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
661 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
662 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
663 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
664 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
665 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
666 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
669 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
672 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
673 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
675 __m128i ifour = _mm_set1_epi32(4);
676 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
678 __m128 dummy_mask,cutoff_mask;
679 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
680 __m128 one = _mm_set1_ps(1.0);
681 __m128 two = _mm_set1_ps(2.0);
687 jindex = nlist->jindex;
689 shiftidx = nlist->shift;
691 shiftvec = fr->shift_vec[0];
692 fshift = fr->fshift[0];
693 facel = _mm_set1_ps(fr->epsfac);
694 charge = mdatoms->chargeA;
695 nvdwtype = fr->ntype;
697 vdwtype = mdatoms->typeA;
699 vftab = kernel_data->table_vdw->data;
700 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
702 /* Setup water-specific parameters */
703 inr = nlist->iinr[0];
704 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
705 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
706 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
707 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
709 /* Avoid stupid compiler warnings */
710 jnrA = jnrB = jnrC = jnrD = 0;
719 for(iidx=0;iidx<4*DIM;iidx++)
724 /* Start outer loop over neighborlists */
725 for(iidx=0; iidx<nri; iidx++)
727 /* Load shift vector for this list */
728 i_shift_offset = DIM*shiftidx[iidx];
730 /* Load limits for loop over neighbors */
731 j_index_start = jindex[iidx];
732 j_index_end = jindex[iidx+1];
734 /* Get outer coordinate index */
736 i_coord_offset = DIM*inr;
738 /* Load i particle coords and add shift vector */
739 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
740 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
742 fix0 = _mm_setzero_ps();
743 fiy0 = _mm_setzero_ps();
744 fiz0 = _mm_setzero_ps();
745 fix1 = _mm_setzero_ps();
746 fiy1 = _mm_setzero_ps();
747 fiz1 = _mm_setzero_ps();
748 fix2 = _mm_setzero_ps();
749 fiy2 = _mm_setzero_ps();
750 fiz2 = _mm_setzero_ps();
752 /* Start inner kernel loop */
753 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
756 /* Get j neighbor index, and coordinate index */
761 j_coord_offsetA = DIM*jnrA;
762 j_coord_offsetB = DIM*jnrB;
763 j_coord_offsetC = DIM*jnrC;
764 j_coord_offsetD = DIM*jnrD;
766 /* load j atom coordinates */
767 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
768 x+j_coord_offsetC,x+j_coord_offsetD,
771 /* Calculate displacement vector */
772 dx00 = _mm_sub_ps(ix0,jx0);
773 dy00 = _mm_sub_ps(iy0,jy0);
774 dz00 = _mm_sub_ps(iz0,jz0);
775 dx10 = _mm_sub_ps(ix1,jx0);
776 dy10 = _mm_sub_ps(iy1,jy0);
777 dz10 = _mm_sub_ps(iz1,jz0);
778 dx20 = _mm_sub_ps(ix2,jx0);
779 dy20 = _mm_sub_ps(iy2,jy0);
780 dz20 = _mm_sub_ps(iz2,jz0);
782 /* Calculate squared distance and things based on it */
783 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
784 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
785 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
787 rinv00 = gmx_mm_invsqrt_ps(rsq00);
788 rinv10 = gmx_mm_invsqrt_ps(rsq10);
789 rinv20 = gmx_mm_invsqrt_ps(rsq20);
791 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
792 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
793 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
795 /* Load parameters for j particles */
796 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
797 charge+jnrC+0,charge+jnrD+0);
798 vdwjidx0A = 2*vdwtype[jnrA+0];
799 vdwjidx0B = 2*vdwtype[jnrB+0];
800 vdwjidx0C = 2*vdwtype[jnrC+0];
801 vdwjidx0D = 2*vdwtype[jnrD+0];
803 fjx0 = _mm_setzero_ps();
804 fjy0 = _mm_setzero_ps();
805 fjz0 = _mm_setzero_ps();
807 /**************************
808 * CALCULATE INTERACTIONS *
809 **************************/
811 r00 = _mm_mul_ps(rsq00,rinv00);
813 /* Compute parameters for interactions between i and j atoms */
814 qq00 = _mm_mul_ps(iq0,jq0);
815 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
816 vdwparam+vdwioffset0+vdwjidx0B,
817 vdwparam+vdwioffset0+vdwjidx0C,
818 vdwparam+vdwioffset0+vdwjidx0D,
821 /* Calculate table index by multiplying r with table scale and truncate to integer */
822 rt = _mm_mul_ps(r00,vftabscale);
823 vfitab = _mm_cvttps_epi32(rt);
824 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
825 vfitab = _mm_slli_epi32(vfitab,3);
827 /* COULOMB ELECTROSTATICS */
828 velec = _mm_mul_ps(qq00,rinv00);
829 felec = _mm_mul_ps(velec,rinvsq00);
831 /* CUBIC SPLINE TABLE DISPERSION */
832 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
833 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
834 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
835 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
836 _MM_TRANSPOSE4_PS(Y,F,G,H);
837 Heps = _mm_mul_ps(vfeps,H);
838 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
839 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
840 fvdw6 = _mm_mul_ps(c6_00,FF);
842 /* CUBIC SPLINE TABLE REPULSION */
843 vfitab = _mm_add_epi32(vfitab,ifour);
844 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
845 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
846 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
847 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
848 _MM_TRANSPOSE4_PS(Y,F,G,H);
849 Heps = _mm_mul_ps(vfeps,H);
850 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
851 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
852 fvdw12 = _mm_mul_ps(c12_00,FF);
853 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
855 fscal = _mm_add_ps(felec,fvdw);
857 /* Calculate temporary vectorial force */
858 tx = _mm_mul_ps(fscal,dx00);
859 ty = _mm_mul_ps(fscal,dy00);
860 tz = _mm_mul_ps(fscal,dz00);
862 /* Update vectorial force */
863 fix0 = _mm_add_ps(fix0,tx);
864 fiy0 = _mm_add_ps(fiy0,ty);
865 fiz0 = _mm_add_ps(fiz0,tz);
867 fjx0 = _mm_add_ps(fjx0,tx);
868 fjy0 = _mm_add_ps(fjy0,ty);
869 fjz0 = _mm_add_ps(fjz0,tz);
871 /**************************
872 * CALCULATE INTERACTIONS *
873 **************************/
875 /* Compute parameters for interactions between i and j atoms */
876 qq10 = _mm_mul_ps(iq1,jq0);
878 /* COULOMB ELECTROSTATICS */
879 velec = _mm_mul_ps(qq10,rinv10);
880 felec = _mm_mul_ps(velec,rinvsq10);
884 /* Calculate temporary vectorial force */
885 tx = _mm_mul_ps(fscal,dx10);
886 ty = _mm_mul_ps(fscal,dy10);
887 tz = _mm_mul_ps(fscal,dz10);
889 /* Update vectorial force */
890 fix1 = _mm_add_ps(fix1,tx);
891 fiy1 = _mm_add_ps(fiy1,ty);
892 fiz1 = _mm_add_ps(fiz1,tz);
894 fjx0 = _mm_add_ps(fjx0,tx);
895 fjy0 = _mm_add_ps(fjy0,ty);
896 fjz0 = _mm_add_ps(fjz0,tz);
898 /**************************
899 * CALCULATE INTERACTIONS *
900 **************************/
902 /* Compute parameters for interactions between i and j atoms */
903 qq20 = _mm_mul_ps(iq2,jq0);
905 /* COULOMB ELECTROSTATICS */
906 velec = _mm_mul_ps(qq20,rinv20);
907 felec = _mm_mul_ps(velec,rinvsq20);
911 /* Calculate temporary vectorial force */
912 tx = _mm_mul_ps(fscal,dx20);
913 ty = _mm_mul_ps(fscal,dy20);
914 tz = _mm_mul_ps(fscal,dz20);
916 /* Update vectorial force */
917 fix2 = _mm_add_ps(fix2,tx);
918 fiy2 = _mm_add_ps(fiy2,ty);
919 fiz2 = _mm_add_ps(fiz2,tz);
921 fjx0 = _mm_add_ps(fjx0,tx);
922 fjy0 = _mm_add_ps(fjy0,ty);
923 fjz0 = _mm_add_ps(fjz0,tz);
925 fjptrA = f+j_coord_offsetA;
926 fjptrB = f+j_coord_offsetB;
927 fjptrC = f+j_coord_offsetC;
928 fjptrD = f+j_coord_offsetD;
930 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
932 /* Inner loop uses 108 flops */
938 /* Get j neighbor index, and coordinate index */
939 jnrlistA = jjnr[jidx];
940 jnrlistB = jjnr[jidx+1];
941 jnrlistC = jjnr[jidx+2];
942 jnrlistD = jjnr[jidx+3];
943 /* Sign of each element will be negative for non-real atoms.
944 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
945 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
947 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
948 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
949 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
950 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
951 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
952 j_coord_offsetA = DIM*jnrA;
953 j_coord_offsetB = DIM*jnrB;
954 j_coord_offsetC = DIM*jnrC;
955 j_coord_offsetD = DIM*jnrD;
957 /* load j atom coordinates */
958 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
959 x+j_coord_offsetC,x+j_coord_offsetD,
962 /* Calculate displacement vector */
963 dx00 = _mm_sub_ps(ix0,jx0);
964 dy00 = _mm_sub_ps(iy0,jy0);
965 dz00 = _mm_sub_ps(iz0,jz0);
966 dx10 = _mm_sub_ps(ix1,jx0);
967 dy10 = _mm_sub_ps(iy1,jy0);
968 dz10 = _mm_sub_ps(iz1,jz0);
969 dx20 = _mm_sub_ps(ix2,jx0);
970 dy20 = _mm_sub_ps(iy2,jy0);
971 dz20 = _mm_sub_ps(iz2,jz0);
973 /* Calculate squared distance and things based on it */
974 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
975 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
976 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
978 rinv00 = gmx_mm_invsqrt_ps(rsq00);
979 rinv10 = gmx_mm_invsqrt_ps(rsq10);
980 rinv20 = gmx_mm_invsqrt_ps(rsq20);
982 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
983 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
984 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
986 /* Load parameters for j particles */
987 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
988 charge+jnrC+0,charge+jnrD+0);
989 vdwjidx0A = 2*vdwtype[jnrA+0];
990 vdwjidx0B = 2*vdwtype[jnrB+0];
991 vdwjidx0C = 2*vdwtype[jnrC+0];
992 vdwjidx0D = 2*vdwtype[jnrD+0];
994 fjx0 = _mm_setzero_ps();
995 fjy0 = _mm_setzero_ps();
996 fjz0 = _mm_setzero_ps();
998 /**************************
999 * CALCULATE INTERACTIONS *
1000 **************************/
1002 r00 = _mm_mul_ps(rsq00,rinv00);
1003 r00 = _mm_andnot_ps(dummy_mask,r00);
1005 /* Compute parameters for interactions between i and j atoms */
1006 qq00 = _mm_mul_ps(iq0,jq0);
1007 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1008 vdwparam+vdwioffset0+vdwjidx0B,
1009 vdwparam+vdwioffset0+vdwjidx0C,
1010 vdwparam+vdwioffset0+vdwjidx0D,
1013 /* Calculate table index by multiplying r with table scale and truncate to integer */
1014 rt = _mm_mul_ps(r00,vftabscale);
1015 vfitab = _mm_cvttps_epi32(rt);
1016 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1017 vfitab = _mm_slli_epi32(vfitab,3);
1019 /* COULOMB ELECTROSTATICS */
1020 velec = _mm_mul_ps(qq00,rinv00);
1021 felec = _mm_mul_ps(velec,rinvsq00);
1023 /* CUBIC SPLINE TABLE DISPERSION */
1024 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1025 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1026 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1027 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1028 _MM_TRANSPOSE4_PS(Y,F,G,H);
1029 Heps = _mm_mul_ps(vfeps,H);
1030 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1031 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1032 fvdw6 = _mm_mul_ps(c6_00,FF);
1034 /* CUBIC SPLINE TABLE REPULSION */
1035 vfitab = _mm_add_epi32(vfitab,ifour);
1036 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1037 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1038 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1039 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1040 _MM_TRANSPOSE4_PS(Y,F,G,H);
1041 Heps = _mm_mul_ps(vfeps,H);
1042 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1043 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1044 fvdw12 = _mm_mul_ps(c12_00,FF);
1045 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1047 fscal = _mm_add_ps(felec,fvdw);
1049 fscal = _mm_andnot_ps(dummy_mask,fscal);
1051 /* Calculate temporary vectorial force */
1052 tx = _mm_mul_ps(fscal,dx00);
1053 ty = _mm_mul_ps(fscal,dy00);
1054 tz = _mm_mul_ps(fscal,dz00);
1056 /* Update vectorial force */
1057 fix0 = _mm_add_ps(fix0,tx);
1058 fiy0 = _mm_add_ps(fiy0,ty);
1059 fiz0 = _mm_add_ps(fiz0,tz);
1061 fjx0 = _mm_add_ps(fjx0,tx);
1062 fjy0 = _mm_add_ps(fjy0,ty);
1063 fjz0 = _mm_add_ps(fjz0,tz);
1065 /**************************
1066 * CALCULATE INTERACTIONS *
1067 **************************/
1069 /* Compute parameters for interactions between i and j atoms */
1070 qq10 = _mm_mul_ps(iq1,jq0);
1072 /* COULOMB ELECTROSTATICS */
1073 velec = _mm_mul_ps(qq10,rinv10);
1074 felec = _mm_mul_ps(velec,rinvsq10);
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 /* COULOMB ELECTROSTATICS */
1102 velec = _mm_mul_ps(qq20,rinv20);
1103 felec = _mm_mul_ps(velec,rinvsq20);
1107 fscal = _mm_andnot_ps(dummy_mask,fscal);
1109 /* Calculate temporary vectorial force */
1110 tx = _mm_mul_ps(fscal,dx20);
1111 ty = _mm_mul_ps(fscal,dy20);
1112 tz = _mm_mul_ps(fscal,dz20);
1114 /* Update vectorial force */
1115 fix2 = _mm_add_ps(fix2,tx);
1116 fiy2 = _mm_add_ps(fiy2,ty);
1117 fiz2 = _mm_add_ps(fiz2,tz);
1119 fjx0 = _mm_add_ps(fjx0,tx);
1120 fjy0 = _mm_add_ps(fjy0,ty);
1121 fjz0 = _mm_add_ps(fjz0,tz);
1123 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1124 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1125 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1126 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1128 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1130 /* Inner loop uses 109 flops */
1133 /* End of innermost loop */
1135 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1136 f+i_coord_offset,fshift+i_shift_offset);
1138 /* Increment number of inner iterations */
1139 inneriter += j_index_end - j_index_start;
1141 /* Outer loop uses 18 flops */
1144 /* Increment number of outer iterations */
1147 /* Update outer/inner flops */
1149 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*109);