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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_sse2_single.h"
50 #include "kernelutil_x86_sse2_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4P1_VF_sse2_single
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRF_VdwCSTab_GeomW4P1_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;
92 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
93 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
94 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
95 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
96 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
97 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
98 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
99 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
102 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
105 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
106 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
108 __m128i ifour = _mm_set1_epi32(4);
109 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
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 krf = _mm_set1_ps(fr->ic->k_rf);
129 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
130 crf = _mm_set1_ps(fr->ic->c_rf);
131 nvdwtype = fr->ntype;
133 vdwtype = mdatoms->typeA;
135 vftab = kernel_data->table_vdw->data;
136 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
138 /* Setup water-specific parameters */
139 inr = nlist->iinr[0];
140 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
141 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
142 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
143 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
145 /* Avoid stupid compiler warnings */
146 jnrA = jnrB = jnrC = jnrD = 0;
155 for(iidx=0;iidx<4*DIM;iidx++)
160 /* Start outer loop over neighborlists */
161 for(iidx=0; iidx<nri; iidx++)
163 /* Load shift vector for this list */
164 i_shift_offset = DIM*shiftidx[iidx];
166 /* Load limits for loop over neighbors */
167 j_index_start = jindex[iidx];
168 j_index_end = jindex[iidx+1];
170 /* Get outer coordinate index */
172 i_coord_offset = DIM*inr;
174 /* Load i particle coords and add shift vector */
175 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
176 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
178 fix0 = _mm_setzero_ps();
179 fiy0 = _mm_setzero_ps();
180 fiz0 = _mm_setzero_ps();
181 fix1 = _mm_setzero_ps();
182 fiy1 = _mm_setzero_ps();
183 fiz1 = _mm_setzero_ps();
184 fix2 = _mm_setzero_ps();
185 fiy2 = _mm_setzero_ps();
186 fiz2 = _mm_setzero_ps();
187 fix3 = _mm_setzero_ps();
188 fiy3 = _mm_setzero_ps();
189 fiz3 = _mm_setzero_ps();
191 /* Reset potential sums */
192 velecsum = _mm_setzero_ps();
193 vvdwsum = _mm_setzero_ps();
195 /* Start inner kernel loop */
196 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
199 /* Get j neighbor index, and coordinate index */
204 j_coord_offsetA = DIM*jnrA;
205 j_coord_offsetB = DIM*jnrB;
206 j_coord_offsetC = DIM*jnrC;
207 j_coord_offsetD = DIM*jnrD;
209 /* load j atom coordinates */
210 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
211 x+j_coord_offsetC,x+j_coord_offsetD,
214 /* Calculate displacement vector */
215 dx00 = _mm_sub_ps(ix0,jx0);
216 dy00 = _mm_sub_ps(iy0,jy0);
217 dz00 = _mm_sub_ps(iz0,jz0);
218 dx10 = _mm_sub_ps(ix1,jx0);
219 dy10 = _mm_sub_ps(iy1,jy0);
220 dz10 = _mm_sub_ps(iz1,jz0);
221 dx20 = _mm_sub_ps(ix2,jx0);
222 dy20 = _mm_sub_ps(iy2,jy0);
223 dz20 = _mm_sub_ps(iz2,jz0);
224 dx30 = _mm_sub_ps(ix3,jx0);
225 dy30 = _mm_sub_ps(iy3,jy0);
226 dz30 = _mm_sub_ps(iz3,jz0);
228 /* Calculate squared distance and things based on it */
229 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
230 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
231 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
232 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
234 rinv00 = gmx_mm_invsqrt_ps(rsq00);
235 rinv10 = gmx_mm_invsqrt_ps(rsq10);
236 rinv20 = gmx_mm_invsqrt_ps(rsq20);
237 rinv30 = gmx_mm_invsqrt_ps(rsq30);
239 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
240 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
241 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
243 /* Load parameters for j particles */
244 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
245 charge+jnrC+0,charge+jnrD+0);
246 vdwjidx0A = 2*vdwtype[jnrA+0];
247 vdwjidx0B = 2*vdwtype[jnrB+0];
248 vdwjidx0C = 2*vdwtype[jnrC+0];
249 vdwjidx0D = 2*vdwtype[jnrD+0];
251 fjx0 = _mm_setzero_ps();
252 fjy0 = _mm_setzero_ps();
253 fjz0 = _mm_setzero_ps();
255 /**************************
256 * CALCULATE INTERACTIONS *
257 **************************/
259 r00 = _mm_mul_ps(rsq00,rinv00);
261 /* Compute parameters for interactions between i and j atoms */
262 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
263 vdwparam+vdwioffset0+vdwjidx0B,
264 vdwparam+vdwioffset0+vdwjidx0C,
265 vdwparam+vdwioffset0+vdwjidx0D,
268 /* Calculate table index by multiplying r with table scale and truncate to integer */
269 rt = _mm_mul_ps(r00,vftabscale);
270 vfitab = _mm_cvttps_epi32(rt);
271 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
272 vfitab = _mm_slli_epi32(vfitab,3);
274 /* CUBIC SPLINE TABLE DISPERSION */
275 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
276 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
277 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
278 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
279 _MM_TRANSPOSE4_PS(Y,F,G,H);
280 Heps = _mm_mul_ps(vfeps,H);
281 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
282 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
283 vvdw6 = _mm_mul_ps(c6_00,VV);
284 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
285 fvdw6 = _mm_mul_ps(c6_00,FF);
287 /* CUBIC SPLINE TABLE REPULSION */
288 vfitab = _mm_add_epi32(vfitab,ifour);
289 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
290 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
291 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
292 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
293 _MM_TRANSPOSE4_PS(Y,F,G,H);
294 Heps = _mm_mul_ps(vfeps,H);
295 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
296 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
297 vvdw12 = _mm_mul_ps(c12_00,VV);
298 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
299 fvdw12 = _mm_mul_ps(c12_00,FF);
300 vvdw = _mm_add_ps(vvdw12,vvdw6);
301 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
303 /* Update potential sum for this i atom from the interaction with this j atom. */
304 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
308 /* Calculate temporary vectorial force */
309 tx = _mm_mul_ps(fscal,dx00);
310 ty = _mm_mul_ps(fscal,dy00);
311 tz = _mm_mul_ps(fscal,dz00);
313 /* Update vectorial force */
314 fix0 = _mm_add_ps(fix0,tx);
315 fiy0 = _mm_add_ps(fiy0,ty);
316 fiz0 = _mm_add_ps(fiz0,tz);
318 fjx0 = _mm_add_ps(fjx0,tx);
319 fjy0 = _mm_add_ps(fjy0,ty);
320 fjz0 = _mm_add_ps(fjz0,tz);
322 /**************************
323 * CALCULATE INTERACTIONS *
324 **************************/
326 /* Compute parameters for interactions between i and j atoms */
327 qq10 = _mm_mul_ps(iq1,jq0);
329 /* REACTION-FIELD ELECTROSTATICS */
330 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
331 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
333 /* Update potential sum for this i atom from the interaction with this j atom. */
334 velecsum = _mm_add_ps(velecsum,velec);
338 /* Calculate temporary vectorial force */
339 tx = _mm_mul_ps(fscal,dx10);
340 ty = _mm_mul_ps(fscal,dy10);
341 tz = _mm_mul_ps(fscal,dz10);
343 /* Update vectorial force */
344 fix1 = _mm_add_ps(fix1,tx);
345 fiy1 = _mm_add_ps(fiy1,ty);
346 fiz1 = _mm_add_ps(fiz1,tz);
348 fjx0 = _mm_add_ps(fjx0,tx);
349 fjy0 = _mm_add_ps(fjy0,ty);
350 fjz0 = _mm_add_ps(fjz0,tz);
352 /**************************
353 * CALCULATE INTERACTIONS *
354 **************************/
356 /* Compute parameters for interactions between i and j atoms */
357 qq20 = _mm_mul_ps(iq2,jq0);
359 /* REACTION-FIELD ELECTROSTATICS */
360 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
361 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
363 /* Update potential sum for this i atom from the interaction with this j atom. */
364 velecsum = _mm_add_ps(velecsum,velec);
368 /* Calculate temporary vectorial force */
369 tx = _mm_mul_ps(fscal,dx20);
370 ty = _mm_mul_ps(fscal,dy20);
371 tz = _mm_mul_ps(fscal,dz20);
373 /* Update vectorial force */
374 fix2 = _mm_add_ps(fix2,tx);
375 fiy2 = _mm_add_ps(fiy2,ty);
376 fiz2 = _mm_add_ps(fiz2,tz);
378 fjx0 = _mm_add_ps(fjx0,tx);
379 fjy0 = _mm_add_ps(fjy0,ty);
380 fjz0 = _mm_add_ps(fjz0,tz);
382 /**************************
383 * CALCULATE INTERACTIONS *
384 **************************/
386 /* Compute parameters for interactions between i and j atoms */
387 qq30 = _mm_mul_ps(iq3,jq0);
389 /* REACTION-FIELD ELECTROSTATICS */
390 velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
391 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
393 /* Update potential sum for this i atom from the interaction with this j atom. */
394 velecsum = _mm_add_ps(velecsum,velec);
398 /* Calculate temporary vectorial force */
399 tx = _mm_mul_ps(fscal,dx30);
400 ty = _mm_mul_ps(fscal,dy30);
401 tz = _mm_mul_ps(fscal,dz30);
403 /* Update vectorial force */
404 fix3 = _mm_add_ps(fix3,tx);
405 fiy3 = _mm_add_ps(fiy3,ty);
406 fiz3 = _mm_add_ps(fiz3,tz);
408 fjx0 = _mm_add_ps(fjx0,tx);
409 fjy0 = _mm_add_ps(fjy0,ty);
410 fjz0 = _mm_add_ps(fjz0,tz);
412 fjptrA = f+j_coord_offsetA;
413 fjptrB = f+j_coord_offsetB;
414 fjptrC = f+j_coord_offsetC;
415 fjptrD = f+j_coord_offsetD;
417 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
419 /* Inner loop uses 152 flops */
425 /* Get j neighbor index, and coordinate index */
426 jnrlistA = jjnr[jidx];
427 jnrlistB = jjnr[jidx+1];
428 jnrlistC = jjnr[jidx+2];
429 jnrlistD = jjnr[jidx+3];
430 /* Sign of each element will be negative for non-real atoms.
431 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
432 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
434 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
435 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
436 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
437 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
438 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
439 j_coord_offsetA = DIM*jnrA;
440 j_coord_offsetB = DIM*jnrB;
441 j_coord_offsetC = DIM*jnrC;
442 j_coord_offsetD = DIM*jnrD;
444 /* load j atom coordinates */
445 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
446 x+j_coord_offsetC,x+j_coord_offsetD,
449 /* Calculate displacement vector */
450 dx00 = _mm_sub_ps(ix0,jx0);
451 dy00 = _mm_sub_ps(iy0,jy0);
452 dz00 = _mm_sub_ps(iz0,jz0);
453 dx10 = _mm_sub_ps(ix1,jx0);
454 dy10 = _mm_sub_ps(iy1,jy0);
455 dz10 = _mm_sub_ps(iz1,jz0);
456 dx20 = _mm_sub_ps(ix2,jx0);
457 dy20 = _mm_sub_ps(iy2,jy0);
458 dz20 = _mm_sub_ps(iz2,jz0);
459 dx30 = _mm_sub_ps(ix3,jx0);
460 dy30 = _mm_sub_ps(iy3,jy0);
461 dz30 = _mm_sub_ps(iz3,jz0);
463 /* Calculate squared distance and things based on it */
464 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
465 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
466 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
467 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
469 rinv00 = gmx_mm_invsqrt_ps(rsq00);
470 rinv10 = gmx_mm_invsqrt_ps(rsq10);
471 rinv20 = gmx_mm_invsqrt_ps(rsq20);
472 rinv30 = gmx_mm_invsqrt_ps(rsq30);
474 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
475 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
476 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
478 /* Load parameters for j particles */
479 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
480 charge+jnrC+0,charge+jnrD+0);
481 vdwjidx0A = 2*vdwtype[jnrA+0];
482 vdwjidx0B = 2*vdwtype[jnrB+0];
483 vdwjidx0C = 2*vdwtype[jnrC+0];
484 vdwjidx0D = 2*vdwtype[jnrD+0];
486 fjx0 = _mm_setzero_ps();
487 fjy0 = _mm_setzero_ps();
488 fjz0 = _mm_setzero_ps();
490 /**************************
491 * CALCULATE INTERACTIONS *
492 **************************/
494 r00 = _mm_mul_ps(rsq00,rinv00);
495 r00 = _mm_andnot_ps(dummy_mask,r00);
497 /* Compute parameters for interactions between i and j atoms */
498 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
499 vdwparam+vdwioffset0+vdwjidx0B,
500 vdwparam+vdwioffset0+vdwjidx0C,
501 vdwparam+vdwioffset0+vdwjidx0D,
504 /* Calculate table index by multiplying r with table scale and truncate to integer */
505 rt = _mm_mul_ps(r00,vftabscale);
506 vfitab = _mm_cvttps_epi32(rt);
507 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
508 vfitab = _mm_slli_epi32(vfitab,3);
510 /* CUBIC SPLINE TABLE DISPERSION */
511 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
512 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
513 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
514 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
515 _MM_TRANSPOSE4_PS(Y,F,G,H);
516 Heps = _mm_mul_ps(vfeps,H);
517 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
518 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
519 vvdw6 = _mm_mul_ps(c6_00,VV);
520 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
521 fvdw6 = _mm_mul_ps(c6_00,FF);
523 /* CUBIC SPLINE TABLE REPULSION */
524 vfitab = _mm_add_epi32(vfitab,ifour);
525 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
526 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
527 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
528 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
529 _MM_TRANSPOSE4_PS(Y,F,G,H);
530 Heps = _mm_mul_ps(vfeps,H);
531 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
532 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
533 vvdw12 = _mm_mul_ps(c12_00,VV);
534 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
535 fvdw12 = _mm_mul_ps(c12_00,FF);
536 vvdw = _mm_add_ps(vvdw12,vvdw6);
537 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
539 /* Update potential sum for this i atom from the interaction with this j atom. */
540 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
541 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
545 fscal = _mm_andnot_ps(dummy_mask,fscal);
547 /* Calculate temporary vectorial force */
548 tx = _mm_mul_ps(fscal,dx00);
549 ty = _mm_mul_ps(fscal,dy00);
550 tz = _mm_mul_ps(fscal,dz00);
552 /* Update vectorial force */
553 fix0 = _mm_add_ps(fix0,tx);
554 fiy0 = _mm_add_ps(fiy0,ty);
555 fiz0 = _mm_add_ps(fiz0,tz);
557 fjx0 = _mm_add_ps(fjx0,tx);
558 fjy0 = _mm_add_ps(fjy0,ty);
559 fjz0 = _mm_add_ps(fjz0,tz);
561 /**************************
562 * CALCULATE INTERACTIONS *
563 **************************/
565 /* Compute parameters for interactions between i and j atoms */
566 qq10 = _mm_mul_ps(iq1,jq0);
568 /* REACTION-FIELD ELECTROSTATICS */
569 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
570 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
572 /* Update potential sum for this i atom from the interaction with this j atom. */
573 velec = _mm_andnot_ps(dummy_mask,velec);
574 velecsum = _mm_add_ps(velecsum,velec);
578 fscal = _mm_andnot_ps(dummy_mask,fscal);
580 /* Calculate temporary vectorial force */
581 tx = _mm_mul_ps(fscal,dx10);
582 ty = _mm_mul_ps(fscal,dy10);
583 tz = _mm_mul_ps(fscal,dz10);
585 /* Update vectorial force */
586 fix1 = _mm_add_ps(fix1,tx);
587 fiy1 = _mm_add_ps(fiy1,ty);
588 fiz1 = _mm_add_ps(fiz1,tz);
590 fjx0 = _mm_add_ps(fjx0,tx);
591 fjy0 = _mm_add_ps(fjy0,ty);
592 fjz0 = _mm_add_ps(fjz0,tz);
594 /**************************
595 * CALCULATE INTERACTIONS *
596 **************************/
598 /* Compute parameters for interactions between i and j atoms */
599 qq20 = _mm_mul_ps(iq2,jq0);
601 /* REACTION-FIELD ELECTROSTATICS */
602 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
603 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
605 /* Update potential sum for this i atom from the interaction with this j atom. */
606 velec = _mm_andnot_ps(dummy_mask,velec);
607 velecsum = _mm_add_ps(velecsum,velec);
611 fscal = _mm_andnot_ps(dummy_mask,fscal);
613 /* Calculate temporary vectorial force */
614 tx = _mm_mul_ps(fscal,dx20);
615 ty = _mm_mul_ps(fscal,dy20);
616 tz = _mm_mul_ps(fscal,dz20);
618 /* Update vectorial force */
619 fix2 = _mm_add_ps(fix2,tx);
620 fiy2 = _mm_add_ps(fiy2,ty);
621 fiz2 = _mm_add_ps(fiz2,tz);
623 fjx0 = _mm_add_ps(fjx0,tx);
624 fjy0 = _mm_add_ps(fjy0,ty);
625 fjz0 = _mm_add_ps(fjz0,tz);
627 /**************************
628 * CALCULATE INTERACTIONS *
629 **************************/
631 /* Compute parameters for interactions between i and j atoms */
632 qq30 = _mm_mul_ps(iq3,jq0);
634 /* REACTION-FIELD ELECTROSTATICS */
635 velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
636 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
638 /* Update potential sum for this i atom from the interaction with this j atom. */
639 velec = _mm_andnot_ps(dummy_mask,velec);
640 velecsum = _mm_add_ps(velecsum,velec);
644 fscal = _mm_andnot_ps(dummy_mask,fscal);
646 /* Calculate temporary vectorial force */
647 tx = _mm_mul_ps(fscal,dx30);
648 ty = _mm_mul_ps(fscal,dy30);
649 tz = _mm_mul_ps(fscal,dz30);
651 /* Update vectorial force */
652 fix3 = _mm_add_ps(fix3,tx);
653 fiy3 = _mm_add_ps(fiy3,ty);
654 fiz3 = _mm_add_ps(fiz3,tz);
656 fjx0 = _mm_add_ps(fjx0,tx);
657 fjy0 = _mm_add_ps(fjy0,ty);
658 fjz0 = _mm_add_ps(fjz0,tz);
660 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
661 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
662 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
663 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
665 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
667 /* Inner loop uses 153 flops */
670 /* End of innermost loop */
672 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
673 f+i_coord_offset,fshift+i_shift_offset);
676 /* Update potential energies */
677 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
678 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
680 /* Increment number of inner iterations */
681 inneriter += j_index_end - j_index_start;
683 /* Outer loop uses 26 flops */
686 /* Increment number of outer iterations */
689 /* Update outer/inner flops */
691 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*153);
694 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_sse2_single
695 * Electrostatics interaction: ReactionField
696 * VdW interaction: CubicSplineTable
697 * Geometry: Water4-Particle
698 * Calculate force/pot: Force
701 nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_sse2_single
702 (t_nblist * gmx_restrict nlist,
703 rvec * gmx_restrict xx,
704 rvec * gmx_restrict ff,
705 t_forcerec * gmx_restrict fr,
706 t_mdatoms * gmx_restrict mdatoms,
707 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
708 t_nrnb * gmx_restrict nrnb)
710 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
711 * just 0 for non-waters.
712 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
713 * jnr indices corresponding to data put in the four positions in the SIMD register.
715 int i_shift_offset,i_coord_offset,outeriter,inneriter;
716 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
717 int jnrA,jnrB,jnrC,jnrD;
718 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
719 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
720 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
722 real *shiftvec,*fshift,*x,*f;
723 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
725 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
727 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
729 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
731 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
733 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
734 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
735 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
736 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
737 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
738 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
739 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
740 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
743 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
746 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
747 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
749 __m128i ifour = _mm_set1_epi32(4);
750 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
752 __m128 dummy_mask,cutoff_mask;
753 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
754 __m128 one = _mm_set1_ps(1.0);
755 __m128 two = _mm_set1_ps(2.0);
761 jindex = nlist->jindex;
763 shiftidx = nlist->shift;
765 shiftvec = fr->shift_vec[0];
766 fshift = fr->fshift[0];
767 facel = _mm_set1_ps(fr->epsfac);
768 charge = mdatoms->chargeA;
769 krf = _mm_set1_ps(fr->ic->k_rf);
770 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
771 crf = _mm_set1_ps(fr->ic->c_rf);
772 nvdwtype = fr->ntype;
774 vdwtype = mdatoms->typeA;
776 vftab = kernel_data->table_vdw->data;
777 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
779 /* Setup water-specific parameters */
780 inr = nlist->iinr[0];
781 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
782 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
783 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
784 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
786 /* Avoid stupid compiler warnings */
787 jnrA = jnrB = jnrC = jnrD = 0;
796 for(iidx=0;iidx<4*DIM;iidx++)
801 /* Start outer loop over neighborlists */
802 for(iidx=0; iidx<nri; iidx++)
804 /* Load shift vector for this list */
805 i_shift_offset = DIM*shiftidx[iidx];
807 /* Load limits for loop over neighbors */
808 j_index_start = jindex[iidx];
809 j_index_end = jindex[iidx+1];
811 /* Get outer coordinate index */
813 i_coord_offset = DIM*inr;
815 /* Load i particle coords and add shift vector */
816 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
817 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
819 fix0 = _mm_setzero_ps();
820 fiy0 = _mm_setzero_ps();
821 fiz0 = _mm_setzero_ps();
822 fix1 = _mm_setzero_ps();
823 fiy1 = _mm_setzero_ps();
824 fiz1 = _mm_setzero_ps();
825 fix2 = _mm_setzero_ps();
826 fiy2 = _mm_setzero_ps();
827 fiz2 = _mm_setzero_ps();
828 fix3 = _mm_setzero_ps();
829 fiy3 = _mm_setzero_ps();
830 fiz3 = _mm_setzero_ps();
832 /* Start inner kernel loop */
833 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
836 /* Get j neighbor index, and coordinate index */
841 j_coord_offsetA = DIM*jnrA;
842 j_coord_offsetB = DIM*jnrB;
843 j_coord_offsetC = DIM*jnrC;
844 j_coord_offsetD = DIM*jnrD;
846 /* load j atom coordinates */
847 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
848 x+j_coord_offsetC,x+j_coord_offsetD,
851 /* Calculate displacement vector */
852 dx00 = _mm_sub_ps(ix0,jx0);
853 dy00 = _mm_sub_ps(iy0,jy0);
854 dz00 = _mm_sub_ps(iz0,jz0);
855 dx10 = _mm_sub_ps(ix1,jx0);
856 dy10 = _mm_sub_ps(iy1,jy0);
857 dz10 = _mm_sub_ps(iz1,jz0);
858 dx20 = _mm_sub_ps(ix2,jx0);
859 dy20 = _mm_sub_ps(iy2,jy0);
860 dz20 = _mm_sub_ps(iz2,jz0);
861 dx30 = _mm_sub_ps(ix3,jx0);
862 dy30 = _mm_sub_ps(iy3,jy0);
863 dz30 = _mm_sub_ps(iz3,jz0);
865 /* Calculate squared distance and things based on it */
866 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
867 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
868 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
869 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
871 rinv00 = gmx_mm_invsqrt_ps(rsq00);
872 rinv10 = gmx_mm_invsqrt_ps(rsq10);
873 rinv20 = gmx_mm_invsqrt_ps(rsq20);
874 rinv30 = gmx_mm_invsqrt_ps(rsq30);
876 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
877 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
878 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
880 /* Load parameters for j particles */
881 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
882 charge+jnrC+0,charge+jnrD+0);
883 vdwjidx0A = 2*vdwtype[jnrA+0];
884 vdwjidx0B = 2*vdwtype[jnrB+0];
885 vdwjidx0C = 2*vdwtype[jnrC+0];
886 vdwjidx0D = 2*vdwtype[jnrD+0];
888 fjx0 = _mm_setzero_ps();
889 fjy0 = _mm_setzero_ps();
890 fjz0 = _mm_setzero_ps();
892 /**************************
893 * CALCULATE INTERACTIONS *
894 **************************/
896 r00 = _mm_mul_ps(rsq00,rinv00);
898 /* Compute parameters for interactions between i and j atoms */
899 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
900 vdwparam+vdwioffset0+vdwjidx0B,
901 vdwparam+vdwioffset0+vdwjidx0C,
902 vdwparam+vdwioffset0+vdwjidx0D,
905 /* Calculate table index by multiplying r with table scale and truncate to integer */
906 rt = _mm_mul_ps(r00,vftabscale);
907 vfitab = _mm_cvttps_epi32(rt);
908 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
909 vfitab = _mm_slli_epi32(vfitab,3);
911 /* CUBIC SPLINE TABLE DISPERSION */
912 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
913 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
914 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
915 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
916 _MM_TRANSPOSE4_PS(Y,F,G,H);
917 Heps = _mm_mul_ps(vfeps,H);
918 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
919 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
920 fvdw6 = _mm_mul_ps(c6_00,FF);
922 /* CUBIC SPLINE TABLE REPULSION */
923 vfitab = _mm_add_epi32(vfitab,ifour);
924 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
925 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
926 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
927 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
928 _MM_TRANSPOSE4_PS(Y,F,G,H);
929 Heps = _mm_mul_ps(vfeps,H);
930 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
931 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
932 fvdw12 = _mm_mul_ps(c12_00,FF);
933 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
937 /* Calculate temporary vectorial force */
938 tx = _mm_mul_ps(fscal,dx00);
939 ty = _mm_mul_ps(fscal,dy00);
940 tz = _mm_mul_ps(fscal,dz00);
942 /* Update vectorial force */
943 fix0 = _mm_add_ps(fix0,tx);
944 fiy0 = _mm_add_ps(fiy0,ty);
945 fiz0 = _mm_add_ps(fiz0,tz);
947 fjx0 = _mm_add_ps(fjx0,tx);
948 fjy0 = _mm_add_ps(fjy0,ty);
949 fjz0 = _mm_add_ps(fjz0,tz);
951 /**************************
952 * CALCULATE INTERACTIONS *
953 **************************/
955 /* Compute parameters for interactions between i and j atoms */
956 qq10 = _mm_mul_ps(iq1,jq0);
958 /* REACTION-FIELD ELECTROSTATICS */
959 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
963 /* Calculate temporary vectorial force */
964 tx = _mm_mul_ps(fscal,dx10);
965 ty = _mm_mul_ps(fscal,dy10);
966 tz = _mm_mul_ps(fscal,dz10);
968 /* Update vectorial force */
969 fix1 = _mm_add_ps(fix1,tx);
970 fiy1 = _mm_add_ps(fiy1,ty);
971 fiz1 = _mm_add_ps(fiz1,tz);
973 fjx0 = _mm_add_ps(fjx0,tx);
974 fjy0 = _mm_add_ps(fjy0,ty);
975 fjz0 = _mm_add_ps(fjz0,tz);
977 /**************************
978 * CALCULATE INTERACTIONS *
979 **************************/
981 /* Compute parameters for interactions between i and j atoms */
982 qq20 = _mm_mul_ps(iq2,jq0);
984 /* REACTION-FIELD ELECTROSTATICS */
985 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
989 /* Calculate temporary vectorial force */
990 tx = _mm_mul_ps(fscal,dx20);
991 ty = _mm_mul_ps(fscal,dy20);
992 tz = _mm_mul_ps(fscal,dz20);
994 /* Update vectorial force */
995 fix2 = _mm_add_ps(fix2,tx);
996 fiy2 = _mm_add_ps(fiy2,ty);
997 fiz2 = _mm_add_ps(fiz2,tz);
999 fjx0 = _mm_add_ps(fjx0,tx);
1000 fjy0 = _mm_add_ps(fjy0,ty);
1001 fjz0 = _mm_add_ps(fjz0,tz);
1003 /**************************
1004 * CALCULATE INTERACTIONS *
1005 **************************/
1007 /* Compute parameters for interactions between i and j atoms */
1008 qq30 = _mm_mul_ps(iq3,jq0);
1010 /* REACTION-FIELD ELECTROSTATICS */
1011 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
1015 /* Calculate temporary vectorial force */
1016 tx = _mm_mul_ps(fscal,dx30);
1017 ty = _mm_mul_ps(fscal,dy30);
1018 tz = _mm_mul_ps(fscal,dz30);
1020 /* Update vectorial force */
1021 fix3 = _mm_add_ps(fix3,tx);
1022 fiy3 = _mm_add_ps(fiy3,ty);
1023 fiz3 = _mm_add_ps(fiz3,tz);
1025 fjx0 = _mm_add_ps(fjx0,tx);
1026 fjy0 = _mm_add_ps(fjy0,ty);
1027 fjz0 = _mm_add_ps(fjz0,tz);
1029 fjptrA = f+j_coord_offsetA;
1030 fjptrB = f+j_coord_offsetB;
1031 fjptrC = f+j_coord_offsetC;
1032 fjptrD = f+j_coord_offsetD;
1034 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1036 /* Inner loop uses 129 flops */
1039 if(jidx<j_index_end)
1042 /* Get j neighbor index, and coordinate index */
1043 jnrlistA = jjnr[jidx];
1044 jnrlistB = jjnr[jidx+1];
1045 jnrlistC = jjnr[jidx+2];
1046 jnrlistD = jjnr[jidx+3];
1047 /* Sign of each element will be negative for non-real atoms.
1048 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1049 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1051 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1052 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1053 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1054 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1055 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1056 j_coord_offsetA = DIM*jnrA;
1057 j_coord_offsetB = DIM*jnrB;
1058 j_coord_offsetC = DIM*jnrC;
1059 j_coord_offsetD = DIM*jnrD;
1061 /* load j atom coordinates */
1062 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1063 x+j_coord_offsetC,x+j_coord_offsetD,
1066 /* Calculate displacement vector */
1067 dx00 = _mm_sub_ps(ix0,jx0);
1068 dy00 = _mm_sub_ps(iy0,jy0);
1069 dz00 = _mm_sub_ps(iz0,jz0);
1070 dx10 = _mm_sub_ps(ix1,jx0);
1071 dy10 = _mm_sub_ps(iy1,jy0);
1072 dz10 = _mm_sub_ps(iz1,jz0);
1073 dx20 = _mm_sub_ps(ix2,jx0);
1074 dy20 = _mm_sub_ps(iy2,jy0);
1075 dz20 = _mm_sub_ps(iz2,jz0);
1076 dx30 = _mm_sub_ps(ix3,jx0);
1077 dy30 = _mm_sub_ps(iy3,jy0);
1078 dz30 = _mm_sub_ps(iz3,jz0);
1080 /* Calculate squared distance and things based on it */
1081 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1082 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1083 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1084 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1086 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1087 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1088 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1089 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1091 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1092 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1093 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
1095 /* Load parameters for j particles */
1096 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1097 charge+jnrC+0,charge+jnrD+0);
1098 vdwjidx0A = 2*vdwtype[jnrA+0];
1099 vdwjidx0B = 2*vdwtype[jnrB+0];
1100 vdwjidx0C = 2*vdwtype[jnrC+0];
1101 vdwjidx0D = 2*vdwtype[jnrD+0];
1103 fjx0 = _mm_setzero_ps();
1104 fjy0 = _mm_setzero_ps();
1105 fjz0 = _mm_setzero_ps();
1107 /**************************
1108 * CALCULATE INTERACTIONS *
1109 **************************/
1111 r00 = _mm_mul_ps(rsq00,rinv00);
1112 r00 = _mm_andnot_ps(dummy_mask,r00);
1114 /* Compute parameters for interactions between i and j atoms */
1115 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1116 vdwparam+vdwioffset0+vdwjidx0B,
1117 vdwparam+vdwioffset0+vdwjidx0C,
1118 vdwparam+vdwioffset0+vdwjidx0D,
1121 /* Calculate table index by multiplying r with table scale and truncate to integer */
1122 rt = _mm_mul_ps(r00,vftabscale);
1123 vfitab = _mm_cvttps_epi32(rt);
1124 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1125 vfitab = _mm_slli_epi32(vfitab,3);
1127 /* CUBIC SPLINE TABLE DISPERSION */
1128 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1129 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1130 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1131 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1132 _MM_TRANSPOSE4_PS(Y,F,G,H);
1133 Heps = _mm_mul_ps(vfeps,H);
1134 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1135 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1136 fvdw6 = _mm_mul_ps(c6_00,FF);
1138 /* CUBIC SPLINE TABLE REPULSION */
1139 vfitab = _mm_add_epi32(vfitab,ifour);
1140 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1141 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1142 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1143 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1144 _MM_TRANSPOSE4_PS(Y,F,G,H);
1145 Heps = _mm_mul_ps(vfeps,H);
1146 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1147 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1148 fvdw12 = _mm_mul_ps(c12_00,FF);
1149 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1153 fscal = _mm_andnot_ps(dummy_mask,fscal);
1155 /* Calculate temporary vectorial force */
1156 tx = _mm_mul_ps(fscal,dx00);
1157 ty = _mm_mul_ps(fscal,dy00);
1158 tz = _mm_mul_ps(fscal,dz00);
1160 /* Update vectorial force */
1161 fix0 = _mm_add_ps(fix0,tx);
1162 fiy0 = _mm_add_ps(fiy0,ty);
1163 fiz0 = _mm_add_ps(fiz0,tz);
1165 fjx0 = _mm_add_ps(fjx0,tx);
1166 fjy0 = _mm_add_ps(fjy0,ty);
1167 fjz0 = _mm_add_ps(fjz0,tz);
1169 /**************************
1170 * CALCULATE INTERACTIONS *
1171 **************************/
1173 /* Compute parameters for interactions between i and j atoms */
1174 qq10 = _mm_mul_ps(iq1,jq0);
1176 /* REACTION-FIELD ELECTROSTATICS */
1177 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1181 fscal = _mm_andnot_ps(dummy_mask,fscal);
1183 /* Calculate temporary vectorial force */
1184 tx = _mm_mul_ps(fscal,dx10);
1185 ty = _mm_mul_ps(fscal,dy10);
1186 tz = _mm_mul_ps(fscal,dz10);
1188 /* Update vectorial force */
1189 fix1 = _mm_add_ps(fix1,tx);
1190 fiy1 = _mm_add_ps(fiy1,ty);
1191 fiz1 = _mm_add_ps(fiz1,tz);
1193 fjx0 = _mm_add_ps(fjx0,tx);
1194 fjy0 = _mm_add_ps(fjy0,ty);
1195 fjz0 = _mm_add_ps(fjz0,tz);
1197 /**************************
1198 * CALCULATE INTERACTIONS *
1199 **************************/
1201 /* Compute parameters for interactions between i and j atoms */
1202 qq20 = _mm_mul_ps(iq2,jq0);
1204 /* REACTION-FIELD ELECTROSTATICS */
1205 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1209 fscal = _mm_andnot_ps(dummy_mask,fscal);
1211 /* Calculate temporary vectorial force */
1212 tx = _mm_mul_ps(fscal,dx20);
1213 ty = _mm_mul_ps(fscal,dy20);
1214 tz = _mm_mul_ps(fscal,dz20);
1216 /* Update vectorial force */
1217 fix2 = _mm_add_ps(fix2,tx);
1218 fiy2 = _mm_add_ps(fiy2,ty);
1219 fiz2 = _mm_add_ps(fiz2,tz);
1221 fjx0 = _mm_add_ps(fjx0,tx);
1222 fjy0 = _mm_add_ps(fjy0,ty);
1223 fjz0 = _mm_add_ps(fjz0,tz);
1225 /**************************
1226 * CALCULATE INTERACTIONS *
1227 **************************/
1229 /* Compute parameters for interactions between i and j atoms */
1230 qq30 = _mm_mul_ps(iq3,jq0);
1232 /* REACTION-FIELD ELECTROSTATICS */
1233 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
1237 fscal = _mm_andnot_ps(dummy_mask,fscal);
1239 /* Calculate temporary vectorial force */
1240 tx = _mm_mul_ps(fscal,dx30);
1241 ty = _mm_mul_ps(fscal,dy30);
1242 tz = _mm_mul_ps(fscal,dz30);
1244 /* Update vectorial force */
1245 fix3 = _mm_add_ps(fix3,tx);
1246 fiy3 = _mm_add_ps(fiy3,ty);
1247 fiz3 = _mm_add_ps(fiz3,tz);
1249 fjx0 = _mm_add_ps(fjx0,tx);
1250 fjy0 = _mm_add_ps(fjy0,ty);
1251 fjz0 = _mm_add_ps(fjz0,tz);
1253 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1254 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1255 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1256 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1258 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1260 /* Inner loop uses 130 flops */
1263 /* End of innermost loop */
1265 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1266 f+i_coord_offset,fshift+i_shift_offset);
1268 /* Increment number of inner iterations */
1269 inneriter += j_index_end - j_index_start;
1271 /* Outer loop uses 24 flops */
1274 /* Increment number of outer iterations */
1277 /* Update outer/inner flops */
1279 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*130);