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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gmx_math_x86_sse2_single.h"
50 #include "kernelutil_x86_sse2_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW3P1_VF_sse2_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LennardJones
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwLJ_GeomW3P1_VF_sse2_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
84 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
91 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
92 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
93 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
94 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
95 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
96 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
99 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
102 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
103 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
105 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
107 __m128 dummy_mask,cutoff_mask;
108 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
109 __m128 one = _mm_set1_ps(1.0);
110 __m128 two = _mm_set1_ps(2.0);
116 jindex = nlist->jindex;
118 shiftidx = nlist->shift;
120 shiftvec = fr->shift_vec[0];
121 fshift = fr->fshift[0];
122 facel = _mm_set1_ps(fr->epsfac);
123 charge = mdatoms->chargeA;
124 nvdwtype = fr->ntype;
126 vdwtype = mdatoms->typeA;
128 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
129 ewtab = fr->ic->tabq_coul_FDV0;
130 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
131 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
133 /* Setup water-specific parameters */
134 inr = nlist->iinr[0];
135 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
136 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
137 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
138 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
140 /* Avoid stupid compiler warnings */
141 jnrA = jnrB = jnrC = jnrD = 0;
150 for(iidx=0;iidx<4*DIM;iidx++)
155 /* Start outer loop over neighborlists */
156 for(iidx=0; iidx<nri; iidx++)
158 /* Load shift vector for this list */
159 i_shift_offset = DIM*shiftidx[iidx];
161 /* Load limits for loop over neighbors */
162 j_index_start = jindex[iidx];
163 j_index_end = jindex[iidx+1];
165 /* Get outer coordinate index */
167 i_coord_offset = DIM*inr;
169 /* Load i particle coords and add shift vector */
170 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
171 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
173 fix0 = _mm_setzero_ps();
174 fiy0 = _mm_setzero_ps();
175 fiz0 = _mm_setzero_ps();
176 fix1 = _mm_setzero_ps();
177 fiy1 = _mm_setzero_ps();
178 fiz1 = _mm_setzero_ps();
179 fix2 = _mm_setzero_ps();
180 fiy2 = _mm_setzero_ps();
181 fiz2 = _mm_setzero_ps();
183 /* Reset potential sums */
184 velecsum = _mm_setzero_ps();
185 vvdwsum = _mm_setzero_ps();
187 /* Start inner kernel loop */
188 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
191 /* Get j neighbor index, and coordinate index */
196 j_coord_offsetA = DIM*jnrA;
197 j_coord_offsetB = DIM*jnrB;
198 j_coord_offsetC = DIM*jnrC;
199 j_coord_offsetD = DIM*jnrD;
201 /* load j atom coordinates */
202 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
203 x+j_coord_offsetC,x+j_coord_offsetD,
206 /* Calculate displacement vector */
207 dx00 = _mm_sub_ps(ix0,jx0);
208 dy00 = _mm_sub_ps(iy0,jy0);
209 dz00 = _mm_sub_ps(iz0,jz0);
210 dx10 = _mm_sub_ps(ix1,jx0);
211 dy10 = _mm_sub_ps(iy1,jy0);
212 dz10 = _mm_sub_ps(iz1,jz0);
213 dx20 = _mm_sub_ps(ix2,jx0);
214 dy20 = _mm_sub_ps(iy2,jy0);
215 dz20 = _mm_sub_ps(iz2,jz0);
217 /* Calculate squared distance and things based on it */
218 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
219 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
220 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
222 rinv00 = gmx_mm_invsqrt_ps(rsq00);
223 rinv10 = gmx_mm_invsqrt_ps(rsq10);
224 rinv20 = gmx_mm_invsqrt_ps(rsq20);
226 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
227 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
228 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
230 /* Load parameters for j particles */
231 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
232 charge+jnrC+0,charge+jnrD+0);
233 vdwjidx0A = 2*vdwtype[jnrA+0];
234 vdwjidx0B = 2*vdwtype[jnrB+0];
235 vdwjidx0C = 2*vdwtype[jnrC+0];
236 vdwjidx0D = 2*vdwtype[jnrD+0];
238 fjx0 = _mm_setzero_ps();
239 fjy0 = _mm_setzero_ps();
240 fjz0 = _mm_setzero_ps();
242 /**************************
243 * CALCULATE INTERACTIONS *
244 **************************/
246 r00 = _mm_mul_ps(rsq00,rinv00);
248 /* Compute parameters for interactions between i and j atoms */
249 qq00 = _mm_mul_ps(iq0,jq0);
250 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
251 vdwparam+vdwioffset0+vdwjidx0B,
252 vdwparam+vdwioffset0+vdwjidx0C,
253 vdwparam+vdwioffset0+vdwjidx0D,
256 /* EWALD ELECTROSTATICS */
258 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
259 ewrt = _mm_mul_ps(r00,ewtabscale);
260 ewitab = _mm_cvttps_epi32(ewrt);
261 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
262 ewitab = _mm_slli_epi32(ewitab,2);
263 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
264 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
265 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
266 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
267 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
268 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
269 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
270 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
271 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
273 /* LENNARD-JONES DISPERSION/REPULSION */
275 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
276 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
277 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
278 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
279 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
281 /* Update potential sum for this i atom from the interaction with this j atom. */
282 velecsum = _mm_add_ps(velecsum,velec);
283 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
285 fscal = _mm_add_ps(felec,fvdw);
287 /* Calculate temporary vectorial force */
288 tx = _mm_mul_ps(fscal,dx00);
289 ty = _mm_mul_ps(fscal,dy00);
290 tz = _mm_mul_ps(fscal,dz00);
292 /* Update vectorial force */
293 fix0 = _mm_add_ps(fix0,tx);
294 fiy0 = _mm_add_ps(fiy0,ty);
295 fiz0 = _mm_add_ps(fiz0,tz);
297 fjx0 = _mm_add_ps(fjx0,tx);
298 fjy0 = _mm_add_ps(fjy0,ty);
299 fjz0 = _mm_add_ps(fjz0,tz);
301 /**************************
302 * CALCULATE INTERACTIONS *
303 **************************/
305 r10 = _mm_mul_ps(rsq10,rinv10);
307 /* Compute parameters for interactions between i and j atoms */
308 qq10 = _mm_mul_ps(iq1,jq0);
310 /* EWALD ELECTROSTATICS */
312 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
313 ewrt = _mm_mul_ps(r10,ewtabscale);
314 ewitab = _mm_cvttps_epi32(ewrt);
315 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
316 ewitab = _mm_slli_epi32(ewitab,2);
317 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
318 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
319 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
320 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
321 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
322 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
323 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
324 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
325 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
327 /* Update potential sum for this i atom from the interaction with this j atom. */
328 velecsum = _mm_add_ps(velecsum,velec);
332 /* Calculate temporary vectorial force */
333 tx = _mm_mul_ps(fscal,dx10);
334 ty = _mm_mul_ps(fscal,dy10);
335 tz = _mm_mul_ps(fscal,dz10);
337 /* Update vectorial force */
338 fix1 = _mm_add_ps(fix1,tx);
339 fiy1 = _mm_add_ps(fiy1,ty);
340 fiz1 = _mm_add_ps(fiz1,tz);
342 fjx0 = _mm_add_ps(fjx0,tx);
343 fjy0 = _mm_add_ps(fjy0,ty);
344 fjz0 = _mm_add_ps(fjz0,tz);
346 /**************************
347 * CALCULATE INTERACTIONS *
348 **************************/
350 r20 = _mm_mul_ps(rsq20,rinv20);
352 /* Compute parameters for interactions between i and j atoms */
353 qq20 = _mm_mul_ps(iq2,jq0);
355 /* EWALD ELECTROSTATICS */
357 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
358 ewrt = _mm_mul_ps(r20,ewtabscale);
359 ewitab = _mm_cvttps_epi32(ewrt);
360 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
361 ewitab = _mm_slli_epi32(ewitab,2);
362 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
363 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
364 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
365 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
366 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
367 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
368 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
369 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
370 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
372 /* Update potential sum for this i atom from the interaction with this j atom. */
373 velecsum = _mm_add_ps(velecsum,velec);
377 /* Calculate temporary vectorial force */
378 tx = _mm_mul_ps(fscal,dx20);
379 ty = _mm_mul_ps(fscal,dy20);
380 tz = _mm_mul_ps(fscal,dz20);
382 /* Update vectorial force */
383 fix2 = _mm_add_ps(fix2,tx);
384 fiy2 = _mm_add_ps(fiy2,ty);
385 fiz2 = _mm_add_ps(fiz2,tz);
387 fjx0 = _mm_add_ps(fjx0,tx);
388 fjy0 = _mm_add_ps(fjy0,ty);
389 fjz0 = _mm_add_ps(fjz0,tz);
391 fjptrA = f+j_coord_offsetA;
392 fjptrB = f+j_coord_offsetB;
393 fjptrC = f+j_coord_offsetC;
394 fjptrD = f+j_coord_offsetD;
396 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
398 /* Inner loop uses 135 flops */
404 /* Get j neighbor index, and coordinate index */
405 jnrlistA = jjnr[jidx];
406 jnrlistB = jjnr[jidx+1];
407 jnrlistC = jjnr[jidx+2];
408 jnrlistD = jjnr[jidx+3];
409 /* Sign of each element will be negative for non-real atoms.
410 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
411 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
413 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
414 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
415 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
416 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
417 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
418 j_coord_offsetA = DIM*jnrA;
419 j_coord_offsetB = DIM*jnrB;
420 j_coord_offsetC = DIM*jnrC;
421 j_coord_offsetD = DIM*jnrD;
423 /* load j atom coordinates */
424 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
425 x+j_coord_offsetC,x+j_coord_offsetD,
428 /* Calculate displacement vector */
429 dx00 = _mm_sub_ps(ix0,jx0);
430 dy00 = _mm_sub_ps(iy0,jy0);
431 dz00 = _mm_sub_ps(iz0,jz0);
432 dx10 = _mm_sub_ps(ix1,jx0);
433 dy10 = _mm_sub_ps(iy1,jy0);
434 dz10 = _mm_sub_ps(iz1,jz0);
435 dx20 = _mm_sub_ps(ix2,jx0);
436 dy20 = _mm_sub_ps(iy2,jy0);
437 dz20 = _mm_sub_ps(iz2,jz0);
439 /* Calculate squared distance and things based on it */
440 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
441 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
442 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
444 rinv00 = gmx_mm_invsqrt_ps(rsq00);
445 rinv10 = gmx_mm_invsqrt_ps(rsq10);
446 rinv20 = gmx_mm_invsqrt_ps(rsq20);
448 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
449 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
450 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
452 /* Load parameters for j particles */
453 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
454 charge+jnrC+0,charge+jnrD+0);
455 vdwjidx0A = 2*vdwtype[jnrA+0];
456 vdwjidx0B = 2*vdwtype[jnrB+0];
457 vdwjidx0C = 2*vdwtype[jnrC+0];
458 vdwjidx0D = 2*vdwtype[jnrD+0];
460 fjx0 = _mm_setzero_ps();
461 fjy0 = _mm_setzero_ps();
462 fjz0 = _mm_setzero_ps();
464 /**************************
465 * CALCULATE INTERACTIONS *
466 **************************/
468 r00 = _mm_mul_ps(rsq00,rinv00);
469 r00 = _mm_andnot_ps(dummy_mask,r00);
471 /* Compute parameters for interactions between i and j atoms */
472 qq00 = _mm_mul_ps(iq0,jq0);
473 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
474 vdwparam+vdwioffset0+vdwjidx0B,
475 vdwparam+vdwioffset0+vdwjidx0C,
476 vdwparam+vdwioffset0+vdwjidx0D,
479 /* EWALD ELECTROSTATICS */
481 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
482 ewrt = _mm_mul_ps(r00,ewtabscale);
483 ewitab = _mm_cvttps_epi32(ewrt);
484 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
485 ewitab = _mm_slli_epi32(ewitab,2);
486 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
487 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
488 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
489 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
490 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
491 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
492 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
493 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
494 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
496 /* LENNARD-JONES DISPERSION/REPULSION */
498 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
499 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
500 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
501 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
502 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
504 /* Update potential sum for this i atom from the interaction with this j atom. */
505 velec = _mm_andnot_ps(dummy_mask,velec);
506 velecsum = _mm_add_ps(velecsum,velec);
507 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
508 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
510 fscal = _mm_add_ps(felec,fvdw);
512 fscal = _mm_andnot_ps(dummy_mask,fscal);
514 /* Calculate temporary vectorial force */
515 tx = _mm_mul_ps(fscal,dx00);
516 ty = _mm_mul_ps(fscal,dy00);
517 tz = _mm_mul_ps(fscal,dz00);
519 /* Update vectorial force */
520 fix0 = _mm_add_ps(fix0,tx);
521 fiy0 = _mm_add_ps(fiy0,ty);
522 fiz0 = _mm_add_ps(fiz0,tz);
524 fjx0 = _mm_add_ps(fjx0,tx);
525 fjy0 = _mm_add_ps(fjy0,ty);
526 fjz0 = _mm_add_ps(fjz0,tz);
528 /**************************
529 * CALCULATE INTERACTIONS *
530 **************************/
532 r10 = _mm_mul_ps(rsq10,rinv10);
533 r10 = _mm_andnot_ps(dummy_mask,r10);
535 /* Compute parameters for interactions between i and j atoms */
536 qq10 = _mm_mul_ps(iq1,jq0);
538 /* EWALD ELECTROSTATICS */
540 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
541 ewrt = _mm_mul_ps(r10,ewtabscale);
542 ewitab = _mm_cvttps_epi32(ewrt);
543 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
544 ewitab = _mm_slli_epi32(ewitab,2);
545 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
546 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
547 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
548 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
549 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
550 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
551 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
552 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
553 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
555 /* Update potential sum for this i atom from the interaction with this j atom. */
556 velec = _mm_andnot_ps(dummy_mask,velec);
557 velecsum = _mm_add_ps(velecsum,velec);
561 fscal = _mm_andnot_ps(dummy_mask,fscal);
563 /* Calculate temporary vectorial force */
564 tx = _mm_mul_ps(fscal,dx10);
565 ty = _mm_mul_ps(fscal,dy10);
566 tz = _mm_mul_ps(fscal,dz10);
568 /* Update vectorial force */
569 fix1 = _mm_add_ps(fix1,tx);
570 fiy1 = _mm_add_ps(fiy1,ty);
571 fiz1 = _mm_add_ps(fiz1,tz);
573 fjx0 = _mm_add_ps(fjx0,tx);
574 fjy0 = _mm_add_ps(fjy0,ty);
575 fjz0 = _mm_add_ps(fjz0,tz);
577 /**************************
578 * CALCULATE INTERACTIONS *
579 **************************/
581 r20 = _mm_mul_ps(rsq20,rinv20);
582 r20 = _mm_andnot_ps(dummy_mask,r20);
584 /* Compute parameters for interactions between i and j atoms */
585 qq20 = _mm_mul_ps(iq2,jq0);
587 /* EWALD ELECTROSTATICS */
589 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
590 ewrt = _mm_mul_ps(r20,ewtabscale);
591 ewitab = _mm_cvttps_epi32(ewrt);
592 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
593 ewitab = _mm_slli_epi32(ewitab,2);
594 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
595 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
596 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
597 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
598 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
599 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
600 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
601 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
602 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
604 /* Update potential sum for this i atom from the interaction with this j atom. */
605 velec = _mm_andnot_ps(dummy_mask,velec);
606 velecsum = _mm_add_ps(velecsum,velec);
610 fscal = _mm_andnot_ps(dummy_mask,fscal);
612 /* Calculate temporary vectorial force */
613 tx = _mm_mul_ps(fscal,dx20);
614 ty = _mm_mul_ps(fscal,dy20);
615 tz = _mm_mul_ps(fscal,dz20);
617 /* Update vectorial force */
618 fix2 = _mm_add_ps(fix2,tx);
619 fiy2 = _mm_add_ps(fiy2,ty);
620 fiz2 = _mm_add_ps(fiz2,tz);
622 fjx0 = _mm_add_ps(fjx0,tx);
623 fjy0 = _mm_add_ps(fjy0,ty);
624 fjz0 = _mm_add_ps(fjz0,tz);
626 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
627 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
628 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
629 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
631 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
633 /* Inner loop uses 138 flops */
636 /* End of innermost loop */
638 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
639 f+i_coord_offset,fshift+i_shift_offset);
642 /* Update potential energies */
643 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
644 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
646 /* Increment number of inner iterations */
647 inneriter += j_index_end - j_index_start;
649 /* Outer loop uses 20 flops */
652 /* Increment number of outer iterations */
655 /* Update outer/inner flops */
657 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*138);
660 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_sse2_single
661 * Electrostatics interaction: Ewald
662 * VdW interaction: LennardJones
663 * Geometry: Water3-Particle
664 * Calculate force/pot: Force
667 nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_sse2_single
668 (t_nblist * gmx_restrict nlist,
669 rvec * gmx_restrict xx,
670 rvec * gmx_restrict ff,
671 t_forcerec * gmx_restrict fr,
672 t_mdatoms * gmx_restrict mdatoms,
673 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
674 t_nrnb * gmx_restrict nrnb)
676 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
677 * just 0 for non-waters.
678 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
679 * jnr indices corresponding to data put in the four positions in the SIMD register.
681 int i_shift_offset,i_coord_offset,outeriter,inneriter;
682 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
683 int jnrA,jnrB,jnrC,jnrD;
684 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
685 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
686 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
688 real *shiftvec,*fshift,*x,*f;
689 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
691 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
693 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
695 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
697 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
698 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
699 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
700 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
701 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
702 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
703 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
706 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
709 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
710 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
712 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
714 __m128 dummy_mask,cutoff_mask;
715 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
716 __m128 one = _mm_set1_ps(1.0);
717 __m128 two = _mm_set1_ps(2.0);
723 jindex = nlist->jindex;
725 shiftidx = nlist->shift;
727 shiftvec = fr->shift_vec[0];
728 fshift = fr->fshift[0];
729 facel = _mm_set1_ps(fr->epsfac);
730 charge = mdatoms->chargeA;
731 nvdwtype = fr->ntype;
733 vdwtype = mdatoms->typeA;
735 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
736 ewtab = fr->ic->tabq_coul_F;
737 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
738 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
740 /* Setup water-specific parameters */
741 inr = nlist->iinr[0];
742 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
743 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
744 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
745 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
747 /* Avoid stupid compiler warnings */
748 jnrA = jnrB = jnrC = jnrD = 0;
757 for(iidx=0;iidx<4*DIM;iidx++)
762 /* Start outer loop over neighborlists */
763 for(iidx=0; iidx<nri; iidx++)
765 /* Load shift vector for this list */
766 i_shift_offset = DIM*shiftidx[iidx];
768 /* Load limits for loop over neighbors */
769 j_index_start = jindex[iidx];
770 j_index_end = jindex[iidx+1];
772 /* Get outer coordinate index */
774 i_coord_offset = DIM*inr;
776 /* Load i particle coords and add shift vector */
777 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
778 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
780 fix0 = _mm_setzero_ps();
781 fiy0 = _mm_setzero_ps();
782 fiz0 = _mm_setzero_ps();
783 fix1 = _mm_setzero_ps();
784 fiy1 = _mm_setzero_ps();
785 fiz1 = _mm_setzero_ps();
786 fix2 = _mm_setzero_ps();
787 fiy2 = _mm_setzero_ps();
788 fiz2 = _mm_setzero_ps();
790 /* Start inner kernel loop */
791 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
794 /* Get j neighbor index, and coordinate index */
799 j_coord_offsetA = DIM*jnrA;
800 j_coord_offsetB = DIM*jnrB;
801 j_coord_offsetC = DIM*jnrC;
802 j_coord_offsetD = DIM*jnrD;
804 /* load j atom coordinates */
805 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
806 x+j_coord_offsetC,x+j_coord_offsetD,
809 /* Calculate displacement vector */
810 dx00 = _mm_sub_ps(ix0,jx0);
811 dy00 = _mm_sub_ps(iy0,jy0);
812 dz00 = _mm_sub_ps(iz0,jz0);
813 dx10 = _mm_sub_ps(ix1,jx0);
814 dy10 = _mm_sub_ps(iy1,jy0);
815 dz10 = _mm_sub_ps(iz1,jz0);
816 dx20 = _mm_sub_ps(ix2,jx0);
817 dy20 = _mm_sub_ps(iy2,jy0);
818 dz20 = _mm_sub_ps(iz2,jz0);
820 /* Calculate squared distance and things based on it */
821 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
822 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
823 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
825 rinv00 = gmx_mm_invsqrt_ps(rsq00);
826 rinv10 = gmx_mm_invsqrt_ps(rsq10);
827 rinv20 = gmx_mm_invsqrt_ps(rsq20);
829 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
830 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
831 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
833 /* Load parameters for j particles */
834 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
835 charge+jnrC+0,charge+jnrD+0);
836 vdwjidx0A = 2*vdwtype[jnrA+0];
837 vdwjidx0B = 2*vdwtype[jnrB+0];
838 vdwjidx0C = 2*vdwtype[jnrC+0];
839 vdwjidx0D = 2*vdwtype[jnrD+0];
841 fjx0 = _mm_setzero_ps();
842 fjy0 = _mm_setzero_ps();
843 fjz0 = _mm_setzero_ps();
845 /**************************
846 * CALCULATE INTERACTIONS *
847 **************************/
849 r00 = _mm_mul_ps(rsq00,rinv00);
851 /* Compute parameters for interactions between i and j atoms */
852 qq00 = _mm_mul_ps(iq0,jq0);
853 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
854 vdwparam+vdwioffset0+vdwjidx0B,
855 vdwparam+vdwioffset0+vdwjidx0C,
856 vdwparam+vdwioffset0+vdwjidx0D,
859 /* EWALD ELECTROSTATICS */
861 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
862 ewrt = _mm_mul_ps(r00,ewtabscale);
863 ewitab = _mm_cvttps_epi32(ewrt);
864 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
865 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
866 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
868 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
869 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
871 /* LENNARD-JONES DISPERSION/REPULSION */
873 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
874 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
876 fscal = _mm_add_ps(felec,fvdw);
878 /* Calculate temporary vectorial force */
879 tx = _mm_mul_ps(fscal,dx00);
880 ty = _mm_mul_ps(fscal,dy00);
881 tz = _mm_mul_ps(fscal,dz00);
883 /* Update vectorial force */
884 fix0 = _mm_add_ps(fix0,tx);
885 fiy0 = _mm_add_ps(fiy0,ty);
886 fiz0 = _mm_add_ps(fiz0,tz);
888 fjx0 = _mm_add_ps(fjx0,tx);
889 fjy0 = _mm_add_ps(fjy0,ty);
890 fjz0 = _mm_add_ps(fjz0,tz);
892 /**************************
893 * CALCULATE INTERACTIONS *
894 **************************/
896 r10 = _mm_mul_ps(rsq10,rinv10);
898 /* Compute parameters for interactions between i and j atoms */
899 qq10 = _mm_mul_ps(iq1,jq0);
901 /* EWALD ELECTROSTATICS */
903 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
904 ewrt = _mm_mul_ps(r10,ewtabscale);
905 ewitab = _mm_cvttps_epi32(ewrt);
906 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
907 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
908 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
910 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
911 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
915 /* Calculate temporary vectorial force */
916 tx = _mm_mul_ps(fscal,dx10);
917 ty = _mm_mul_ps(fscal,dy10);
918 tz = _mm_mul_ps(fscal,dz10);
920 /* Update vectorial force */
921 fix1 = _mm_add_ps(fix1,tx);
922 fiy1 = _mm_add_ps(fiy1,ty);
923 fiz1 = _mm_add_ps(fiz1,tz);
925 fjx0 = _mm_add_ps(fjx0,tx);
926 fjy0 = _mm_add_ps(fjy0,ty);
927 fjz0 = _mm_add_ps(fjz0,tz);
929 /**************************
930 * CALCULATE INTERACTIONS *
931 **************************/
933 r20 = _mm_mul_ps(rsq20,rinv20);
935 /* Compute parameters for interactions between i and j atoms */
936 qq20 = _mm_mul_ps(iq2,jq0);
938 /* EWALD ELECTROSTATICS */
940 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
941 ewrt = _mm_mul_ps(r20,ewtabscale);
942 ewitab = _mm_cvttps_epi32(ewrt);
943 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
944 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
945 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
947 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
948 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
952 /* Calculate temporary vectorial force */
953 tx = _mm_mul_ps(fscal,dx20);
954 ty = _mm_mul_ps(fscal,dy20);
955 tz = _mm_mul_ps(fscal,dz20);
957 /* Update vectorial force */
958 fix2 = _mm_add_ps(fix2,tx);
959 fiy2 = _mm_add_ps(fiy2,ty);
960 fiz2 = _mm_add_ps(fiz2,tz);
962 fjx0 = _mm_add_ps(fjx0,tx);
963 fjy0 = _mm_add_ps(fjy0,ty);
964 fjz0 = _mm_add_ps(fjz0,tz);
966 fjptrA = f+j_coord_offsetA;
967 fjptrB = f+j_coord_offsetB;
968 fjptrC = f+j_coord_offsetC;
969 fjptrD = f+j_coord_offsetD;
971 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
973 /* Inner loop uses 115 flops */
979 /* Get j neighbor index, and coordinate index */
980 jnrlistA = jjnr[jidx];
981 jnrlistB = jjnr[jidx+1];
982 jnrlistC = jjnr[jidx+2];
983 jnrlistD = jjnr[jidx+3];
984 /* Sign of each element will be negative for non-real atoms.
985 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
986 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
988 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
989 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
990 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
991 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
992 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
993 j_coord_offsetA = DIM*jnrA;
994 j_coord_offsetB = DIM*jnrB;
995 j_coord_offsetC = DIM*jnrC;
996 j_coord_offsetD = DIM*jnrD;
998 /* load j atom coordinates */
999 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1000 x+j_coord_offsetC,x+j_coord_offsetD,
1003 /* Calculate displacement vector */
1004 dx00 = _mm_sub_ps(ix0,jx0);
1005 dy00 = _mm_sub_ps(iy0,jy0);
1006 dz00 = _mm_sub_ps(iz0,jz0);
1007 dx10 = _mm_sub_ps(ix1,jx0);
1008 dy10 = _mm_sub_ps(iy1,jy0);
1009 dz10 = _mm_sub_ps(iz1,jz0);
1010 dx20 = _mm_sub_ps(ix2,jx0);
1011 dy20 = _mm_sub_ps(iy2,jy0);
1012 dz20 = _mm_sub_ps(iz2,jz0);
1014 /* Calculate squared distance and things based on it */
1015 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1016 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1017 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1019 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1020 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1021 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1023 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1024 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1025 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1027 /* Load parameters for j particles */
1028 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1029 charge+jnrC+0,charge+jnrD+0);
1030 vdwjidx0A = 2*vdwtype[jnrA+0];
1031 vdwjidx0B = 2*vdwtype[jnrB+0];
1032 vdwjidx0C = 2*vdwtype[jnrC+0];
1033 vdwjidx0D = 2*vdwtype[jnrD+0];
1035 fjx0 = _mm_setzero_ps();
1036 fjy0 = _mm_setzero_ps();
1037 fjz0 = _mm_setzero_ps();
1039 /**************************
1040 * CALCULATE INTERACTIONS *
1041 **************************/
1043 r00 = _mm_mul_ps(rsq00,rinv00);
1044 r00 = _mm_andnot_ps(dummy_mask,r00);
1046 /* Compute parameters for interactions between i and j atoms */
1047 qq00 = _mm_mul_ps(iq0,jq0);
1048 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1049 vdwparam+vdwioffset0+vdwjidx0B,
1050 vdwparam+vdwioffset0+vdwjidx0C,
1051 vdwparam+vdwioffset0+vdwjidx0D,
1054 /* EWALD ELECTROSTATICS */
1056 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1057 ewrt = _mm_mul_ps(r00,ewtabscale);
1058 ewitab = _mm_cvttps_epi32(ewrt);
1059 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1060 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1061 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1063 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1064 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1066 /* LENNARD-JONES DISPERSION/REPULSION */
1068 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1069 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1071 fscal = _mm_add_ps(felec,fvdw);
1073 fscal = _mm_andnot_ps(dummy_mask,fscal);
1075 /* Calculate temporary vectorial force */
1076 tx = _mm_mul_ps(fscal,dx00);
1077 ty = _mm_mul_ps(fscal,dy00);
1078 tz = _mm_mul_ps(fscal,dz00);
1080 /* Update vectorial force */
1081 fix0 = _mm_add_ps(fix0,tx);
1082 fiy0 = _mm_add_ps(fiy0,ty);
1083 fiz0 = _mm_add_ps(fiz0,tz);
1085 fjx0 = _mm_add_ps(fjx0,tx);
1086 fjy0 = _mm_add_ps(fjy0,ty);
1087 fjz0 = _mm_add_ps(fjz0,tz);
1089 /**************************
1090 * CALCULATE INTERACTIONS *
1091 **************************/
1093 r10 = _mm_mul_ps(rsq10,rinv10);
1094 r10 = _mm_andnot_ps(dummy_mask,r10);
1096 /* Compute parameters for interactions between i and j atoms */
1097 qq10 = _mm_mul_ps(iq1,jq0);
1099 /* EWALD ELECTROSTATICS */
1101 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1102 ewrt = _mm_mul_ps(r10,ewtabscale);
1103 ewitab = _mm_cvttps_epi32(ewrt);
1104 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1105 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1106 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1108 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1109 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1113 fscal = _mm_andnot_ps(dummy_mask,fscal);
1115 /* Calculate temporary vectorial force */
1116 tx = _mm_mul_ps(fscal,dx10);
1117 ty = _mm_mul_ps(fscal,dy10);
1118 tz = _mm_mul_ps(fscal,dz10);
1120 /* Update vectorial force */
1121 fix1 = _mm_add_ps(fix1,tx);
1122 fiy1 = _mm_add_ps(fiy1,ty);
1123 fiz1 = _mm_add_ps(fiz1,tz);
1125 fjx0 = _mm_add_ps(fjx0,tx);
1126 fjy0 = _mm_add_ps(fjy0,ty);
1127 fjz0 = _mm_add_ps(fjz0,tz);
1129 /**************************
1130 * CALCULATE INTERACTIONS *
1131 **************************/
1133 r20 = _mm_mul_ps(rsq20,rinv20);
1134 r20 = _mm_andnot_ps(dummy_mask,r20);
1136 /* Compute parameters for interactions between i and j atoms */
1137 qq20 = _mm_mul_ps(iq2,jq0);
1139 /* EWALD ELECTROSTATICS */
1141 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1142 ewrt = _mm_mul_ps(r20,ewtabscale);
1143 ewitab = _mm_cvttps_epi32(ewrt);
1144 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1145 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1146 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1148 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1149 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1153 fscal = _mm_andnot_ps(dummy_mask,fscal);
1155 /* Calculate temporary vectorial force */
1156 tx = _mm_mul_ps(fscal,dx20);
1157 ty = _mm_mul_ps(fscal,dy20);
1158 tz = _mm_mul_ps(fscal,dz20);
1160 /* Update vectorial force */
1161 fix2 = _mm_add_ps(fix2,tx);
1162 fiy2 = _mm_add_ps(fiy2,ty);
1163 fiz2 = _mm_add_ps(fiz2,tz);
1165 fjx0 = _mm_add_ps(fjx0,tx);
1166 fjy0 = _mm_add_ps(fjy0,ty);
1167 fjz0 = _mm_add_ps(fjz0,tz);
1169 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1170 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1171 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1172 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1174 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1176 /* Inner loop uses 118 flops */
1179 /* End of innermost loop */
1181 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1182 f+i_coord_offset,fshift+i_shift_offset);
1184 /* Increment number of inner iterations */
1185 inneriter += j_index_end - j_index_start;
1187 /* Outer loop uses 18 flops */
1190 /* Increment number of outer iterations */
1193 /* Update outer/inner flops */
1195 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*118);