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36 * Note: this file was generated by the GROMACS sse4_1_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_sse4_1_single.h"
50 #include "kernelutil_x86_sse4_1_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomW3P1_VF_sse4_1_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: None
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwNone_GeomW3P1_VF_sse4_1_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 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
101 __m128 dummy_mask,cutoff_mask;
102 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
103 __m128 one = _mm_set1_ps(1.0);
104 __m128 two = _mm_set1_ps(2.0);
110 jindex = nlist->jindex;
112 shiftidx = nlist->shift;
114 shiftvec = fr->shift_vec[0];
115 fshift = fr->fshift[0];
116 facel = _mm_set1_ps(fr->epsfac);
117 charge = mdatoms->chargeA;
119 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
120 ewtab = fr->ic->tabq_coul_FDV0;
121 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
122 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
124 /* Setup water-specific parameters */
125 inr = nlist->iinr[0];
126 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
127 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
128 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
130 /* Avoid stupid compiler warnings */
131 jnrA = jnrB = jnrC = jnrD = 0;
140 for(iidx=0;iidx<4*DIM;iidx++)
145 /* Start outer loop over neighborlists */
146 for(iidx=0; iidx<nri; iidx++)
148 /* Load shift vector for this list */
149 i_shift_offset = DIM*shiftidx[iidx];
151 /* Load limits for loop over neighbors */
152 j_index_start = jindex[iidx];
153 j_index_end = jindex[iidx+1];
155 /* Get outer coordinate index */
157 i_coord_offset = DIM*inr;
159 /* Load i particle coords and add shift vector */
160 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
161 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
163 fix0 = _mm_setzero_ps();
164 fiy0 = _mm_setzero_ps();
165 fiz0 = _mm_setzero_ps();
166 fix1 = _mm_setzero_ps();
167 fiy1 = _mm_setzero_ps();
168 fiz1 = _mm_setzero_ps();
169 fix2 = _mm_setzero_ps();
170 fiy2 = _mm_setzero_ps();
171 fiz2 = _mm_setzero_ps();
173 /* Reset potential sums */
174 velecsum = _mm_setzero_ps();
176 /* Start inner kernel loop */
177 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
180 /* Get j neighbor index, and coordinate index */
185 j_coord_offsetA = DIM*jnrA;
186 j_coord_offsetB = DIM*jnrB;
187 j_coord_offsetC = DIM*jnrC;
188 j_coord_offsetD = DIM*jnrD;
190 /* load j atom coordinates */
191 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
192 x+j_coord_offsetC,x+j_coord_offsetD,
195 /* Calculate displacement vector */
196 dx00 = _mm_sub_ps(ix0,jx0);
197 dy00 = _mm_sub_ps(iy0,jy0);
198 dz00 = _mm_sub_ps(iz0,jz0);
199 dx10 = _mm_sub_ps(ix1,jx0);
200 dy10 = _mm_sub_ps(iy1,jy0);
201 dz10 = _mm_sub_ps(iz1,jz0);
202 dx20 = _mm_sub_ps(ix2,jx0);
203 dy20 = _mm_sub_ps(iy2,jy0);
204 dz20 = _mm_sub_ps(iz2,jz0);
206 /* Calculate squared distance and things based on it */
207 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
208 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
209 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
211 rinv00 = gmx_mm_invsqrt_ps(rsq00);
212 rinv10 = gmx_mm_invsqrt_ps(rsq10);
213 rinv20 = gmx_mm_invsqrt_ps(rsq20);
215 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
216 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
217 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
219 /* Load parameters for j particles */
220 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
221 charge+jnrC+0,charge+jnrD+0);
223 fjx0 = _mm_setzero_ps();
224 fjy0 = _mm_setzero_ps();
225 fjz0 = _mm_setzero_ps();
227 /**************************
228 * CALCULATE INTERACTIONS *
229 **************************/
231 r00 = _mm_mul_ps(rsq00,rinv00);
233 /* Compute parameters for interactions between i and j atoms */
234 qq00 = _mm_mul_ps(iq0,jq0);
236 /* EWALD ELECTROSTATICS */
238 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
239 ewrt = _mm_mul_ps(r00,ewtabscale);
240 ewitab = _mm_cvttps_epi32(ewrt);
241 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
242 ewitab = _mm_slli_epi32(ewitab,2);
243 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
244 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
245 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
246 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
247 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
248 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
249 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
250 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
251 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
253 /* Update potential sum for this i atom from the interaction with this j atom. */
254 velecsum = _mm_add_ps(velecsum,velec);
258 /* Calculate temporary vectorial force */
259 tx = _mm_mul_ps(fscal,dx00);
260 ty = _mm_mul_ps(fscal,dy00);
261 tz = _mm_mul_ps(fscal,dz00);
263 /* Update vectorial force */
264 fix0 = _mm_add_ps(fix0,tx);
265 fiy0 = _mm_add_ps(fiy0,ty);
266 fiz0 = _mm_add_ps(fiz0,tz);
268 fjx0 = _mm_add_ps(fjx0,tx);
269 fjy0 = _mm_add_ps(fjy0,ty);
270 fjz0 = _mm_add_ps(fjz0,tz);
272 /**************************
273 * CALCULATE INTERACTIONS *
274 **************************/
276 r10 = _mm_mul_ps(rsq10,rinv10);
278 /* Compute parameters for interactions between i and j atoms */
279 qq10 = _mm_mul_ps(iq1,jq0);
281 /* EWALD ELECTROSTATICS */
283 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
284 ewrt = _mm_mul_ps(r10,ewtabscale);
285 ewitab = _mm_cvttps_epi32(ewrt);
286 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
287 ewitab = _mm_slli_epi32(ewitab,2);
288 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
289 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
290 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
291 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
292 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
293 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
294 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
295 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
296 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
298 /* Update potential sum for this i atom from the interaction with this j atom. */
299 velecsum = _mm_add_ps(velecsum,velec);
303 /* Calculate temporary vectorial force */
304 tx = _mm_mul_ps(fscal,dx10);
305 ty = _mm_mul_ps(fscal,dy10);
306 tz = _mm_mul_ps(fscal,dz10);
308 /* Update vectorial force */
309 fix1 = _mm_add_ps(fix1,tx);
310 fiy1 = _mm_add_ps(fiy1,ty);
311 fiz1 = _mm_add_ps(fiz1,tz);
313 fjx0 = _mm_add_ps(fjx0,tx);
314 fjy0 = _mm_add_ps(fjy0,ty);
315 fjz0 = _mm_add_ps(fjz0,tz);
317 /**************************
318 * CALCULATE INTERACTIONS *
319 **************************/
321 r20 = _mm_mul_ps(rsq20,rinv20);
323 /* Compute parameters for interactions between i and j atoms */
324 qq20 = _mm_mul_ps(iq2,jq0);
326 /* EWALD ELECTROSTATICS */
328 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
329 ewrt = _mm_mul_ps(r20,ewtabscale);
330 ewitab = _mm_cvttps_epi32(ewrt);
331 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
332 ewitab = _mm_slli_epi32(ewitab,2);
333 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
334 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
335 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
336 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
337 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
338 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
339 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
340 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
341 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
343 /* Update potential sum for this i atom from the interaction with this j atom. */
344 velecsum = _mm_add_ps(velecsum,velec);
348 /* Calculate temporary vectorial force */
349 tx = _mm_mul_ps(fscal,dx20);
350 ty = _mm_mul_ps(fscal,dy20);
351 tz = _mm_mul_ps(fscal,dz20);
353 /* Update vectorial force */
354 fix2 = _mm_add_ps(fix2,tx);
355 fiy2 = _mm_add_ps(fiy2,ty);
356 fiz2 = _mm_add_ps(fiz2,tz);
358 fjx0 = _mm_add_ps(fjx0,tx);
359 fjy0 = _mm_add_ps(fjy0,ty);
360 fjz0 = _mm_add_ps(fjz0,tz);
362 fjptrA = f+j_coord_offsetA;
363 fjptrB = f+j_coord_offsetB;
364 fjptrC = f+j_coord_offsetC;
365 fjptrD = f+j_coord_offsetD;
367 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
369 /* Inner loop uses 123 flops */
375 /* Get j neighbor index, and coordinate index */
376 jnrlistA = jjnr[jidx];
377 jnrlistB = jjnr[jidx+1];
378 jnrlistC = jjnr[jidx+2];
379 jnrlistD = jjnr[jidx+3];
380 /* Sign of each element will be negative for non-real atoms.
381 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
382 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
384 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
385 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
386 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
387 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
388 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
389 j_coord_offsetA = DIM*jnrA;
390 j_coord_offsetB = DIM*jnrB;
391 j_coord_offsetC = DIM*jnrC;
392 j_coord_offsetD = DIM*jnrD;
394 /* load j atom coordinates */
395 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
396 x+j_coord_offsetC,x+j_coord_offsetD,
399 /* Calculate displacement vector */
400 dx00 = _mm_sub_ps(ix0,jx0);
401 dy00 = _mm_sub_ps(iy0,jy0);
402 dz00 = _mm_sub_ps(iz0,jz0);
403 dx10 = _mm_sub_ps(ix1,jx0);
404 dy10 = _mm_sub_ps(iy1,jy0);
405 dz10 = _mm_sub_ps(iz1,jz0);
406 dx20 = _mm_sub_ps(ix2,jx0);
407 dy20 = _mm_sub_ps(iy2,jy0);
408 dz20 = _mm_sub_ps(iz2,jz0);
410 /* Calculate squared distance and things based on it */
411 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
412 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
413 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
415 rinv00 = gmx_mm_invsqrt_ps(rsq00);
416 rinv10 = gmx_mm_invsqrt_ps(rsq10);
417 rinv20 = gmx_mm_invsqrt_ps(rsq20);
419 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
420 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
421 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
423 /* Load parameters for j particles */
424 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
425 charge+jnrC+0,charge+jnrD+0);
427 fjx0 = _mm_setzero_ps();
428 fjy0 = _mm_setzero_ps();
429 fjz0 = _mm_setzero_ps();
431 /**************************
432 * CALCULATE INTERACTIONS *
433 **************************/
435 r00 = _mm_mul_ps(rsq00,rinv00);
436 r00 = _mm_andnot_ps(dummy_mask,r00);
438 /* Compute parameters for interactions between i and j atoms */
439 qq00 = _mm_mul_ps(iq0,jq0);
441 /* EWALD ELECTROSTATICS */
443 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
444 ewrt = _mm_mul_ps(r00,ewtabscale);
445 ewitab = _mm_cvttps_epi32(ewrt);
446 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
447 ewitab = _mm_slli_epi32(ewitab,2);
448 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
449 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
450 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
451 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
452 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
453 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
454 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
455 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
456 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
458 /* Update potential sum for this i atom from the interaction with this j atom. */
459 velec = _mm_andnot_ps(dummy_mask,velec);
460 velecsum = _mm_add_ps(velecsum,velec);
464 fscal = _mm_andnot_ps(dummy_mask,fscal);
466 /* Calculate temporary vectorial force */
467 tx = _mm_mul_ps(fscal,dx00);
468 ty = _mm_mul_ps(fscal,dy00);
469 tz = _mm_mul_ps(fscal,dz00);
471 /* Update vectorial force */
472 fix0 = _mm_add_ps(fix0,tx);
473 fiy0 = _mm_add_ps(fiy0,ty);
474 fiz0 = _mm_add_ps(fiz0,tz);
476 fjx0 = _mm_add_ps(fjx0,tx);
477 fjy0 = _mm_add_ps(fjy0,ty);
478 fjz0 = _mm_add_ps(fjz0,tz);
480 /**************************
481 * CALCULATE INTERACTIONS *
482 **************************/
484 r10 = _mm_mul_ps(rsq10,rinv10);
485 r10 = _mm_andnot_ps(dummy_mask,r10);
487 /* Compute parameters for interactions between i and j atoms */
488 qq10 = _mm_mul_ps(iq1,jq0);
490 /* EWALD ELECTROSTATICS */
492 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
493 ewrt = _mm_mul_ps(r10,ewtabscale);
494 ewitab = _mm_cvttps_epi32(ewrt);
495 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
496 ewitab = _mm_slli_epi32(ewitab,2);
497 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
498 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
499 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
500 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
501 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
502 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
503 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
504 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
505 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
507 /* Update potential sum for this i atom from the interaction with this j atom. */
508 velec = _mm_andnot_ps(dummy_mask,velec);
509 velecsum = _mm_add_ps(velecsum,velec);
513 fscal = _mm_andnot_ps(dummy_mask,fscal);
515 /* Calculate temporary vectorial force */
516 tx = _mm_mul_ps(fscal,dx10);
517 ty = _mm_mul_ps(fscal,dy10);
518 tz = _mm_mul_ps(fscal,dz10);
520 /* Update vectorial force */
521 fix1 = _mm_add_ps(fix1,tx);
522 fiy1 = _mm_add_ps(fiy1,ty);
523 fiz1 = _mm_add_ps(fiz1,tz);
525 fjx0 = _mm_add_ps(fjx0,tx);
526 fjy0 = _mm_add_ps(fjy0,ty);
527 fjz0 = _mm_add_ps(fjz0,tz);
529 /**************************
530 * CALCULATE INTERACTIONS *
531 **************************/
533 r20 = _mm_mul_ps(rsq20,rinv20);
534 r20 = _mm_andnot_ps(dummy_mask,r20);
536 /* Compute parameters for interactions between i and j atoms */
537 qq20 = _mm_mul_ps(iq2,jq0);
539 /* EWALD ELECTROSTATICS */
541 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
542 ewrt = _mm_mul_ps(r20,ewtabscale);
543 ewitab = _mm_cvttps_epi32(ewrt);
544 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
545 ewitab = _mm_slli_epi32(ewitab,2);
546 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
547 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
548 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
549 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
550 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
551 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
552 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
553 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
554 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
556 /* Update potential sum for this i atom from the interaction with this j atom. */
557 velec = _mm_andnot_ps(dummy_mask,velec);
558 velecsum = _mm_add_ps(velecsum,velec);
562 fscal = _mm_andnot_ps(dummy_mask,fscal);
564 /* Calculate temporary vectorial force */
565 tx = _mm_mul_ps(fscal,dx20);
566 ty = _mm_mul_ps(fscal,dy20);
567 tz = _mm_mul_ps(fscal,dz20);
569 /* Update vectorial force */
570 fix2 = _mm_add_ps(fix2,tx);
571 fiy2 = _mm_add_ps(fiy2,ty);
572 fiz2 = _mm_add_ps(fiz2,tz);
574 fjx0 = _mm_add_ps(fjx0,tx);
575 fjy0 = _mm_add_ps(fjy0,ty);
576 fjz0 = _mm_add_ps(fjz0,tz);
578 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
579 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
580 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
581 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
583 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
585 /* Inner loop uses 126 flops */
588 /* End of innermost loop */
590 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
591 f+i_coord_offset,fshift+i_shift_offset);
594 /* Update potential energies */
595 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
597 /* Increment number of inner iterations */
598 inneriter += j_index_end - j_index_start;
600 /* Outer loop uses 19 flops */
603 /* Increment number of outer iterations */
606 /* Update outer/inner flops */
608 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*126);
611 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomW3P1_F_sse4_1_single
612 * Electrostatics interaction: Ewald
613 * VdW interaction: None
614 * Geometry: Water3-Particle
615 * Calculate force/pot: Force
618 nb_kernel_ElecEw_VdwNone_GeomW3P1_F_sse4_1_single
619 (t_nblist * gmx_restrict nlist,
620 rvec * gmx_restrict xx,
621 rvec * gmx_restrict ff,
622 t_forcerec * gmx_restrict fr,
623 t_mdatoms * gmx_restrict mdatoms,
624 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
625 t_nrnb * gmx_restrict nrnb)
627 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
628 * just 0 for non-waters.
629 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
630 * jnr indices corresponding to data put in the four positions in the SIMD register.
632 int i_shift_offset,i_coord_offset,outeriter,inneriter;
633 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
634 int jnrA,jnrB,jnrC,jnrD;
635 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
636 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
637 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
639 real *shiftvec,*fshift,*x,*f;
640 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
642 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
644 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
646 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
648 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
649 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
650 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
651 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
652 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
653 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
654 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
657 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
659 __m128 dummy_mask,cutoff_mask;
660 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
661 __m128 one = _mm_set1_ps(1.0);
662 __m128 two = _mm_set1_ps(2.0);
668 jindex = nlist->jindex;
670 shiftidx = nlist->shift;
672 shiftvec = fr->shift_vec[0];
673 fshift = fr->fshift[0];
674 facel = _mm_set1_ps(fr->epsfac);
675 charge = mdatoms->chargeA;
677 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
678 ewtab = fr->ic->tabq_coul_F;
679 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
680 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
682 /* Setup water-specific parameters */
683 inr = nlist->iinr[0];
684 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
685 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
686 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
688 /* Avoid stupid compiler warnings */
689 jnrA = jnrB = jnrC = jnrD = 0;
698 for(iidx=0;iidx<4*DIM;iidx++)
703 /* Start outer loop over neighborlists */
704 for(iidx=0; iidx<nri; iidx++)
706 /* Load shift vector for this list */
707 i_shift_offset = DIM*shiftidx[iidx];
709 /* Load limits for loop over neighbors */
710 j_index_start = jindex[iidx];
711 j_index_end = jindex[iidx+1];
713 /* Get outer coordinate index */
715 i_coord_offset = DIM*inr;
717 /* Load i particle coords and add shift vector */
718 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
719 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
721 fix0 = _mm_setzero_ps();
722 fiy0 = _mm_setzero_ps();
723 fiz0 = _mm_setzero_ps();
724 fix1 = _mm_setzero_ps();
725 fiy1 = _mm_setzero_ps();
726 fiz1 = _mm_setzero_ps();
727 fix2 = _mm_setzero_ps();
728 fiy2 = _mm_setzero_ps();
729 fiz2 = _mm_setzero_ps();
731 /* Start inner kernel loop */
732 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
735 /* Get j neighbor index, and coordinate index */
740 j_coord_offsetA = DIM*jnrA;
741 j_coord_offsetB = DIM*jnrB;
742 j_coord_offsetC = DIM*jnrC;
743 j_coord_offsetD = DIM*jnrD;
745 /* load j atom coordinates */
746 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
747 x+j_coord_offsetC,x+j_coord_offsetD,
750 /* Calculate displacement vector */
751 dx00 = _mm_sub_ps(ix0,jx0);
752 dy00 = _mm_sub_ps(iy0,jy0);
753 dz00 = _mm_sub_ps(iz0,jz0);
754 dx10 = _mm_sub_ps(ix1,jx0);
755 dy10 = _mm_sub_ps(iy1,jy0);
756 dz10 = _mm_sub_ps(iz1,jz0);
757 dx20 = _mm_sub_ps(ix2,jx0);
758 dy20 = _mm_sub_ps(iy2,jy0);
759 dz20 = _mm_sub_ps(iz2,jz0);
761 /* Calculate squared distance and things based on it */
762 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
763 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
764 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
766 rinv00 = gmx_mm_invsqrt_ps(rsq00);
767 rinv10 = gmx_mm_invsqrt_ps(rsq10);
768 rinv20 = gmx_mm_invsqrt_ps(rsq20);
770 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
771 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
772 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
774 /* Load parameters for j particles */
775 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
776 charge+jnrC+0,charge+jnrD+0);
778 fjx0 = _mm_setzero_ps();
779 fjy0 = _mm_setzero_ps();
780 fjz0 = _mm_setzero_ps();
782 /**************************
783 * CALCULATE INTERACTIONS *
784 **************************/
786 r00 = _mm_mul_ps(rsq00,rinv00);
788 /* Compute parameters for interactions between i and j atoms */
789 qq00 = _mm_mul_ps(iq0,jq0);
791 /* EWALD ELECTROSTATICS */
793 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
794 ewrt = _mm_mul_ps(r00,ewtabscale);
795 ewitab = _mm_cvttps_epi32(ewrt);
796 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
797 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
798 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
800 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
801 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
805 /* Calculate temporary vectorial force */
806 tx = _mm_mul_ps(fscal,dx00);
807 ty = _mm_mul_ps(fscal,dy00);
808 tz = _mm_mul_ps(fscal,dz00);
810 /* Update vectorial force */
811 fix0 = _mm_add_ps(fix0,tx);
812 fiy0 = _mm_add_ps(fiy0,ty);
813 fiz0 = _mm_add_ps(fiz0,tz);
815 fjx0 = _mm_add_ps(fjx0,tx);
816 fjy0 = _mm_add_ps(fjy0,ty);
817 fjz0 = _mm_add_ps(fjz0,tz);
819 /**************************
820 * CALCULATE INTERACTIONS *
821 **************************/
823 r10 = _mm_mul_ps(rsq10,rinv10);
825 /* Compute parameters for interactions between i and j atoms */
826 qq10 = _mm_mul_ps(iq1,jq0);
828 /* EWALD ELECTROSTATICS */
830 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
831 ewrt = _mm_mul_ps(r10,ewtabscale);
832 ewitab = _mm_cvttps_epi32(ewrt);
833 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
834 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
835 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
837 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
838 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
842 /* Calculate temporary vectorial force */
843 tx = _mm_mul_ps(fscal,dx10);
844 ty = _mm_mul_ps(fscal,dy10);
845 tz = _mm_mul_ps(fscal,dz10);
847 /* Update vectorial force */
848 fix1 = _mm_add_ps(fix1,tx);
849 fiy1 = _mm_add_ps(fiy1,ty);
850 fiz1 = _mm_add_ps(fiz1,tz);
852 fjx0 = _mm_add_ps(fjx0,tx);
853 fjy0 = _mm_add_ps(fjy0,ty);
854 fjz0 = _mm_add_ps(fjz0,tz);
856 /**************************
857 * CALCULATE INTERACTIONS *
858 **************************/
860 r20 = _mm_mul_ps(rsq20,rinv20);
862 /* Compute parameters for interactions between i and j atoms */
863 qq20 = _mm_mul_ps(iq2,jq0);
865 /* EWALD ELECTROSTATICS */
867 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
868 ewrt = _mm_mul_ps(r20,ewtabscale);
869 ewitab = _mm_cvttps_epi32(ewrt);
870 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
871 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
872 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
874 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
875 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
879 /* Calculate temporary vectorial force */
880 tx = _mm_mul_ps(fscal,dx20);
881 ty = _mm_mul_ps(fscal,dy20);
882 tz = _mm_mul_ps(fscal,dz20);
884 /* Update vectorial force */
885 fix2 = _mm_add_ps(fix2,tx);
886 fiy2 = _mm_add_ps(fiy2,ty);
887 fiz2 = _mm_add_ps(fiz2,tz);
889 fjx0 = _mm_add_ps(fjx0,tx);
890 fjy0 = _mm_add_ps(fjy0,ty);
891 fjz0 = _mm_add_ps(fjz0,tz);
893 fjptrA = f+j_coord_offsetA;
894 fjptrB = f+j_coord_offsetB;
895 fjptrC = f+j_coord_offsetC;
896 fjptrD = f+j_coord_offsetD;
898 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
900 /* Inner loop uses 108 flops */
906 /* Get j neighbor index, and coordinate index */
907 jnrlistA = jjnr[jidx];
908 jnrlistB = jjnr[jidx+1];
909 jnrlistC = jjnr[jidx+2];
910 jnrlistD = jjnr[jidx+3];
911 /* Sign of each element will be negative for non-real atoms.
912 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
913 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
915 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
916 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
917 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
918 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
919 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
920 j_coord_offsetA = DIM*jnrA;
921 j_coord_offsetB = DIM*jnrB;
922 j_coord_offsetC = DIM*jnrC;
923 j_coord_offsetD = DIM*jnrD;
925 /* load j atom coordinates */
926 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
927 x+j_coord_offsetC,x+j_coord_offsetD,
930 /* Calculate displacement vector */
931 dx00 = _mm_sub_ps(ix0,jx0);
932 dy00 = _mm_sub_ps(iy0,jy0);
933 dz00 = _mm_sub_ps(iz0,jz0);
934 dx10 = _mm_sub_ps(ix1,jx0);
935 dy10 = _mm_sub_ps(iy1,jy0);
936 dz10 = _mm_sub_ps(iz1,jz0);
937 dx20 = _mm_sub_ps(ix2,jx0);
938 dy20 = _mm_sub_ps(iy2,jy0);
939 dz20 = _mm_sub_ps(iz2,jz0);
941 /* Calculate squared distance and things based on it */
942 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
943 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
944 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
946 rinv00 = gmx_mm_invsqrt_ps(rsq00);
947 rinv10 = gmx_mm_invsqrt_ps(rsq10);
948 rinv20 = gmx_mm_invsqrt_ps(rsq20);
950 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
951 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
952 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
954 /* Load parameters for j particles */
955 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
956 charge+jnrC+0,charge+jnrD+0);
958 fjx0 = _mm_setzero_ps();
959 fjy0 = _mm_setzero_ps();
960 fjz0 = _mm_setzero_ps();
962 /**************************
963 * CALCULATE INTERACTIONS *
964 **************************/
966 r00 = _mm_mul_ps(rsq00,rinv00);
967 r00 = _mm_andnot_ps(dummy_mask,r00);
969 /* Compute parameters for interactions between i and j atoms */
970 qq00 = _mm_mul_ps(iq0,jq0);
972 /* EWALD ELECTROSTATICS */
974 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
975 ewrt = _mm_mul_ps(r00,ewtabscale);
976 ewitab = _mm_cvttps_epi32(ewrt);
977 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
978 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
979 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
981 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
982 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
986 fscal = _mm_andnot_ps(dummy_mask,fscal);
988 /* Calculate temporary vectorial force */
989 tx = _mm_mul_ps(fscal,dx00);
990 ty = _mm_mul_ps(fscal,dy00);
991 tz = _mm_mul_ps(fscal,dz00);
993 /* Update vectorial force */
994 fix0 = _mm_add_ps(fix0,tx);
995 fiy0 = _mm_add_ps(fiy0,ty);
996 fiz0 = _mm_add_ps(fiz0,tz);
998 fjx0 = _mm_add_ps(fjx0,tx);
999 fjy0 = _mm_add_ps(fjy0,ty);
1000 fjz0 = _mm_add_ps(fjz0,tz);
1002 /**************************
1003 * CALCULATE INTERACTIONS *
1004 **************************/
1006 r10 = _mm_mul_ps(rsq10,rinv10);
1007 r10 = _mm_andnot_ps(dummy_mask,r10);
1009 /* Compute parameters for interactions between i and j atoms */
1010 qq10 = _mm_mul_ps(iq1,jq0);
1012 /* EWALD ELECTROSTATICS */
1014 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1015 ewrt = _mm_mul_ps(r10,ewtabscale);
1016 ewitab = _mm_cvttps_epi32(ewrt);
1017 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1018 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1019 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1021 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1022 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1026 fscal = _mm_andnot_ps(dummy_mask,fscal);
1028 /* Calculate temporary vectorial force */
1029 tx = _mm_mul_ps(fscal,dx10);
1030 ty = _mm_mul_ps(fscal,dy10);
1031 tz = _mm_mul_ps(fscal,dz10);
1033 /* Update vectorial force */
1034 fix1 = _mm_add_ps(fix1,tx);
1035 fiy1 = _mm_add_ps(fiy1,ty);
1036 fiz1 = _mm_add_ps(fiz1,tz);
1038 fjx0 = _mm_add_ps(fjx0,tx);
1039 fjy0 = _mm_add_ps(fjy0,ty);
1040 fjz0 = _mm_add_ps(fjz0,tz);
1042 /**************************
1043 * CALCULATE INTERACTIONS *
1044 **************************/
1046 r20 = _mm_mul_ps(rsq20,rinv20);
1047 r20 = _mm_andnot_ps(dummy_mask,r20);
1049 /* Compute parameters for interactions between i and j atoms */
1050 qq20 = _mm_mul_ps(iq2,jq0);
1052 /* EWALD ELECTROSTATICS */
1054 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1055 ewrt = _mm_mul_ps(r20,ewtabscale);
1056 ewitab = _mm_cvttps_epi32(ewrt);
1057 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1058 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1059 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1061 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1062 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1066 fscal = _mm_andnot_ps(dummy_mask,fscal);
1068 /* Calculate temporary vectorial force */
1069 tx = _mm_mul_ps(fscal,dx20);
1070 ty = _mm_mul_ps(fscal,dy20);
1071 tz = _mm_mul_ps(fscal,dz20);
1073 /* Update vectorial force */
1074 fix2 = _mm_add_ps(fix2,tx);
1075 fiy2 = _mm_add_ps(fiy2,ty);
1076 fiz2 = _mm_add_ps(fiz2,tz);
1078 fjx0 = _mm_add_ps(fjx0,tx);
1079 fjy0 = _mm_add_ps(fjy0,ty);
1080 fjz0 = _mm_add_ps(fjz0,tz);
1082 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1083 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1084 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1085 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1087 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1089 /* Inner loop uses 111 flops */
1092 /* End of innermost loop */
1094 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1095 f+i_coord_offset,fshift+i_shift_offset);
1097 /* Increment number of inner iterations */
1098 inneriter += j_index_end - j_index_start;
1100 /* Outer loop uses 18 flops */
1103 /* Increment number of outer iterations */
1106 /* Update outer/inner flops */
1108 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*111);