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36 * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_sse4_1_single.h"
48 #include "kernelutil_x86_sse4_1_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW3P1_VF_sse4_1_single
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LennardJones
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwLJ_GeomW3P1_VF_sse4_1_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
90 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
91 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
92 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
93 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
94 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
97 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
100 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
101 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
103 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
105 __m128 dummy_mask,cutoff_mask;
106 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
107 __m128 one = _mm_set1_ps(1.0);
108 __m128 two = _mm_set1_ps(2.0);
114 jindex = nlist->jindex;
116 shiftidx = nlist->shift;
118 shiftvec = fr->shift_vec[0];
119 fshift = fr->fshift[0];
120 facel = _mm_set1_ps(fr->epsfac);
121 charge = mdatoms->chargeA;
122 nvdwtype = fr->ntype;
124 vdwtype = mdatoms->typeA;
126 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
127 ewtab = fr->ic->tabq_coul_FDV0;
128 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
129 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
131 /* Setup water-specific parameters */
132 inr = nlist->iinr[0];
133 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
134 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
135 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
136 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
138 /* Avoid stupid compiler warnings */
139 jnrA = jnrB = jnrC = jnrD = 0;
148 for(iidx=0;iidx<4*DIM;iidx++)
153 /* Start outer loop over neighborlists */
154 for(iidx=0; iidx<nri; iidx++)
156 /* Load shift vector for this list */
157 i_shift_offset = DIM*shiftidx[iidx];
159 /* Load limits for loop over neighbors */
160 j_index_start = jindex[iidx];
161 j_index_end = jindex[iidx+1];
163 /* Get outer coordinate index */
165 i_coord_offset = DIM*inr;
167 /* Load i particle coords and add shift vector */
168 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
169 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
171 fix0 = _mm_setzero_ps();
172 fiy0 = _mm_setzero_ps();
173 fiz0 = _mm_setzero_ps();
174 fix1 = _mm_setzero_ps();
175 fiy1 = _mm_setzero_ps();
176 fiz1 = _mm_setzero_ps();
177 fix2 = _mm_setzero_ps();
178 fiy2 = _mm_setzero_ps();
179 fiz2 = _mm_setzero_ps();
181 /* Reset potential sums */
182 velecsum = _mm_setzero_ps();
183 vvdwsum = _mm_setzero_ps();
185 /* Start inner kernel loop */
186 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
189 /* Get j neighbor index, and coordinate index */
194 j_coord_offsetA = DIM*jnrA;
195 j_coord_offsetB = DIM*jnrB;
196 j_coord_offsetC = DIM*jnrC;
197 j_coord_offsetD = DIM*jnrD;
199 /* load j atom coordinates */
200 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
201 x+j_coord_offsetC,x+j_coord_offsetD,
204 /* Calculate displacement vector */
205 dx00 = _mm_sub_ps(ix0,jx0);
206 dy00 = _mm_sub_ps(iy0,jy0);
207 dz00 = _mm_sub_ps(iz0,jz0);
208 dx10 = _mm_sub_ps(ix1,jx0);
209 dy10 = _mm_sub_ps(iy1,jy0);
210 dz10 = _mm_sub_ps(iz1,jz0);
211 dx20 = _mm_sub_ps(ix2,jx0);
212 dy20 = _mm_sub_ps(iy2,jy0);
213 dz20 = _mm_sub_ps(iz2,jz0);
215 /* Calculate squared distance and things based on it */
216 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
217 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
218 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
220 rinv00 = gmx_mm_invsqrt_ps(rsq00);
221 rinv10 = gmx_mm_invsqrt_ps(rsq10);
222 rinv20 = gmx_mm_invsqrt_ps(rsq20);
224 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
225 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
226 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
228 /* Load parameters for j particles */
229 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
230 charge+jnrC+0,charge+jnrD+0);
231 vdwjidx0A = 2*vdwtype[jnrA+0];
232 vdwjidx0B = 2*vdwtype[jnrB+0];
233 vdwjidx0C = 2*vdwtype[jnrC+0];
234 vdwjidx0D = 2*vdwtype[jnrD+0];
236 fjx0 = _mm_setzero_ps();
237 fjy0 = _mm_setzero_ps();
238 fjz0 = _mm_setzero_ps();
240 /**************************
241 * CALCULATE INTERACTIONS *
242 **************************/
244 r00 = _mm_mul_ps(rsq00,rinv00);
246 /* Compute parameters for interactions between i and j atoms */
247 qq00 = _mm_mul_ps(iq0,jq0);
248 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
249 vdwparam+vdwioffset0+vdwjidx0B,
250 vdwparam+vdwioffset0+vdwjidx0C,
251 vdwparam+vdwioffset0+vdwjidx0D,
254 /* EWALD ELECTROSTATICS */
256 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
257 ewrt = _mm_mul_ps(r00,ewtabscale);
258 ewitab = _mm_cvttps_epi32(ewrt);
259 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
260 ewitab = _mm_slli_epi32(ewitab,2);
261 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
262 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
263 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
264 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
265 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
266 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
267 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
268 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
269 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
271 /* LENNARD-JONES DISPERSION/REPULSION */
273 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
274 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
275 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
276 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
277 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
279 /* Update potential sum for this i atom from the interaction with this j atom. */
280 velecsum = _mm_add_ps(velecsum,velec);
281 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
283 fscal = _mm_add_ps(felec,fvdw);
285 /* Calculate temporary vectorial force */
286 tx = _mm_mul_ps(fscal,dx00);
287 ty = _mm_mul_ps(fscal,dy00);
288 tz = _mm_mul_ps(fscal,dz00);
290 /* Update vectorial force */
291 fix0 = _mm_add_ps(fix0,tx);
292 fiy0 = _mm_add_ps(fiy0,ty);
293 fiz0 = _mm_add_ps(fiz0,tz);
295 fjx0 = _mm_add_ps(fjx0,tx);
296 fjy0 = _mm_add_ps(fjy0,ty);
297 fjz0 = _mm_add_ps(fjz0,tz);
299 /**************************
300 * CALCULATE INTERACTIONS *
301 **************************/
303 r10 = _mm_mul_ps(rsq10,rinv10);
305 /* Compute parameters for interactions between i and j atoms */
306 qq10 = _mm_mul_ps(iq1,jq0);
308 /* EWALD ELECTROSTATICS */
310 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
311 ewrt = _mm_mul_ps(r10,ewtabscale);
312 ewitab = _mm_cvttps_epi32(ewrt);
313 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
314 ewitab = _mm_slli_epi32(ewitab,2);
315 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
316 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
317 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
318 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
319 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
320 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
321 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
322 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
323 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
325 /* Update potential sum for this i atom from the interaction with this j atom. */
326 velecsum = _mm_add_ps(velecsum,velec);
330 /* Calculate temporary vectorial force */
331 tx = _mm_mul_ps(fscal,dx10);
332 ty = _mm_mul_ps(fscal,dy10);
333 tz = _mm_mul_ps(fscal,dz10);
335 /* Update vectorial force */
336 fix1 = _mm_add_ps(fix1,tx);
337 fiy1 = _mm_add_ps(fiy1,ty);
338 fiz1 = _mm_add_ps(fiz1,tz);
340 fjx0 = _mm_add_ps(fjx0,tx);
341 fjy0 = _mm_add_ps(fjy0,ty);
342 fjz0 = _mm_add_ps(fjz0,tz);
344 /**************************
345 * CALCULATE INTERACTIONS *
346 **************************/
348 r20 = _mm_mul_ps(rsq20,rinv20);
350 /* Compute parameters for interactions between i and j atoms */
351 qq20 = _mm_mul_ps(iq2,jq0);
353 /* EWALD ELECTROSTATICS */
355 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
356 ewrt = _mm_mul_ps(r20,ewtabscale);
357 ewitab = _mm_cvttps_epi32(ewrt);
358 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
359 ewitab = _mm_slli_epi32(ewitab,2);
360 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
361 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
362 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
363 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
364 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
365 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
366 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
367 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
368 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
370 /* Update potential sum for this i atom from the interaction with this j atom. */
371 velecsum = _mm_add_ps(velecsum,velec);
375 /* Calculate temporary vectorial force */
376 tx = _mm_mul_ps(fscal,dx20);
377 ty = _mm_mul_ps(fscal,dy20);
378 tz = _mm_mul_ps(fscal,dz20);
380 /* Update vectorial force */
381 fix2 = _mm_add_ps(fix2,tx);
382 fiy2 = _mm_add_ps(fiy2,ty);
383 fiz2 = _mm_add_ps(fiz2,tz);
385 fjx0 = _mm_add_ps(fjx0,tx);
386 fjy0 = _mm_add_ps(fjy0,ty);
387 fjz0 = _mm_add_ps(fjz0,tz);
389 fjptrA = f+j_coord_offsetA;
390 fjptrB = f+j_coord_offsetB;
391 fjptrC = f+j_coord_offsetC;
392 fjptrD = f+j_coord_offsetD;
394 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
396 /* Inner loop uses 135 flops */
402 /* Get j neighbor index, and coordinate index */
403 jnrlistA = jjnr[jidx];
404 jnrlistB = jjnr[jidx+1];
405 jnrlistC = jjnr[jidx+2];
406 jnrlistD = jjnr[jidx+3];
407 /* Sign of each element will be negative for non-real atoms.
408 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
409 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
411 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
412 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
413 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
414 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
415 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
416 j_coord_offsetA = DIM*jnrA;
417 j_coord_offsetB = DIM*jnrB;
418 j_coord_offsetC = DIM*jnrC;
419 j_coord_offsetD = DIM*jnrD;
421 /* load j atom coordinates */
422 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
423 x+j_coord_offsetC,x+j_coord_offsetD,
426 /* Calculate displacement vector */
427 dx00 = _mm_sub_ps(ix0,jx0);
428 dy00 = _mm_sub_ps(iy0,jy0);
429 dz00 = _mm_sub_ps(iz0,jz0);
430 dx10 = _mm_sub_ps(ix1,jx0);
431 dy10 = _mm_sub_ps(iy1,jy0);
432 dz10 = _mm_sub_ps(iz1,jz0);
433 dx20 = _mm_sub_ps(ix2,jx0);
434 dy20 = _mm_sub_ps(iy2,jy0);
435 dz20 = _mm_sub_ps(iz2,jz0);
437 /* Calculate squared distance and things based on it */
438 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
439 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
440 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
442 rinv00 = gmx_mm_invsqrt_ps(rsq00);
443 rinv10 = gmx_mm_invsqrt_ps(rsq10);
444 rinv20 = gmx_mm_invsqrt_ps(rsq20);
446 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
447 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
448 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
450 /* Load parameters for j particles */
451 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
452 charge+jnrC+0,charge+jnrD+0);
453 vdwjidx0A = 2*vdwtype[jnrA+0];
454 vdwjidx0B = 2*vdwtype[jnrB+0];
455 vdwjidx0C = 2*vdwtype[jnrC+0];
456 vdwjidx0D = 2*vdwtype[jnrD+0];
458 fjx0 = _mm_setzero_ps();
459 fjy0 = _mm_setzero_ps();
460 fjz0 = _mm_setzero_ps();
462 /**************************
463 * CALCULATE INTERACTIONS *
464 **************************/
466 r00 = _mm_mul_ps(rsq00,rinv00);
467 r00 = _mm_andnot_ps(dummy_mask,r00);
469 /* Compute parameters for interactions between i and j atoms */
470 qq00 = _mm_mul_ps(iq0,jq0);
471 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
472 vdwparam+vdwioffset0+vdwjidx0B,
473 vdwparam+vdwioffset0+vdwjidx0C,
474 vdwparam+vdwioffset0+vdwjidx0D,
477 /* EWALD ELECTROSTATICS */
479 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
480 ewrt = _mm_mul_ps(r00,ewtabscale);
481 ewitab = _mm_cvttps_epi32(ewrt);
482 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
483 ewitab = _mm_slli_epi32(ewitab,2);
484 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
485 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
486 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
487 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
488 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
489 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
490 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
491 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
492 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
494 /* LENNARD-JONES DISPERSION/REPULSION */
496 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
497 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
498 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
499 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
500 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
502 /* Update potential sum for this i atom from the interaction with this j atom. */
503 velec = _mm_andnot_ps(dummy_mask,velec);
504 velecsum = _mm_add_ps(velecsum,velec);
505 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
506 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
508 fscal = _mm_add_ps(felec,fvdw);
510 fscal = _mm_andnot_ps(dummy_mask,fscal);
512 /* Calculate temporary vectorial force */
513 tx = _mm_mul_ps(fscal,dx00);
514 ty = _mm_mul_ps(fscal,dy00);
515 tz = _mm_mul_ps(fscal,dz00);
517 /* Update vectorial force */
518 fix0 = _mm_add_ps(fix0,tx);
519 fiy0 = _mm_add_ps(fiy0,ty);
520 fiz0 = _mm_add_ps(fiz0,tz);
522 fjx0 = _mm_add_ps(fjx0,tx);
523 fjy0 = _mm_add_ps(fjy0,ty);
524 fjz0 = _mm_add_ps(fjz0,tz);
526 /**************************
527 * CALCULATE INTERACTIONS *
528 **************************/
530 r10 = _mm_mul_ps(rsq10,rinv10);
531 r10 = _mm_andnot_ps(dummy_mask,r10);
533 /* Compute parameters for interactions between i and j atoms */
534 qq10 = _mm_mul_ps(iq1,jq0);
536 /* EWALD ELECTROSTATICS */
538 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
539 ewrt = _mm_mul_ps(r10,ewtabscale);
540 ewitab = _mm_cvttps_epi32(ewrt);
541 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
542 ewitab = _mm_slli_epi32(ewitab,2);
543 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
544 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
545 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
546 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
547 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
548 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
549 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
550 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
551 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
553 /* Update potential sum for this i atom from the interaction with this j atom. */
554 velec = _mm_andnot_ps(dummy_mask,velec);
555 velecsum = _mm_add_ps(velecsum,velec);
559 fscal = _mm_andnot_ps(dummy_mask,fscal);
561 /* Calculate temporary vectorial force */
562 tx = _mm_mul_ps(fscal,dx10);
563 ty = _mm_mul_ps(fscal,dy10);
564 tz = _mm_mul_ps(fscal,dz10);
566 /* Update vectorial force */
567 fix1 = _mm_add_ps(fix1,tx);
568 fiy1 = _mm_add_ps(fiy1,ty);
569 fiz1 = _mm_add_ps(fiz1,tz);
571 fjx0 = _mm_add_ps(fjx0,tx);
572 fjy0 = _mm_add_ps(fjy0,ty);
573 fjz0 = _mm_add_ps(fjz0,tz);
575 /**************************
576 * CALCULATE INTERACTIONS *
577 **************************/
579 r20 = _mm_mul_ps(rsq20,rinv20);
580 r20 = _mm_andnot_ps(dummy_mask,r20);
582 /* Compute parameters for interactions between i and j atoms */
583 qq20 = _mm_mul_ps(iq2,jq0);
585 /* EWALD ELECTROSTATICS */
587 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
588 ewrt = _mm_mul_ps(r20,ewtabscale);
589 ewitab = _mm_cvttps_epi32(ewrt);
590 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
591 ewitab = _mm_slli_epi32(ewitab,2);
592 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
593 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
594 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
595 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
596 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
597 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
598 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
599 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
600 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
602 /* Update potential sum for this i atom from the interaction with this j atom. */
603 velec = _mm_andnot_ps(dummy_mask,velec);
604 velecsum = _mm_add_ps(velecsum,velec);
608 fscal = _mm_andnot_ps(dummy_mask,fscal);
610 /* Calculate temporary vectorial force */
611 tx = _mm_mul_ps(fscal,dx20);
612 ty = _mm_mul_ps(fscal,dy20);
613 tz = _mm_mul_ps(fscal,dz20);
615 /* Update vectorial force */
616 fix2 = _mm_add_ps(fix2,tx);
617 fiy2 = _mm_add_ps(fiy2,ty);
618 fiz2 = _mm_add_ps(fiz2,tz);
620 fjx0 = _mm_add_ps(fjx0,tx);
621 fjy0 = _mm_add_ps(fjy0,ty);
622 fjz0 = _mm_add_ps(fjz0,tz);
624 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
625 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
626 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
627 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
629 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
631 /* Inner loop uses 138 flops */
634 /* End of innermost loop */
636 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
637 f+i_coord_offset,fshift+i_shift_offset);
640 /* Update potential energies */
641 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
642 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
644 /* Increment number of inner iterations */
645 inneriter += j_index_end - j_index_start;
647 /* Outer loop uses 20 flops */
650 /* Increment number of outer iterations */
653 /* Update outer/inner flops */
655 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*138);
658 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_sse4_1_single
659 * Electrostatics interaction: Ewald
660 * VdW interaction: LennardJones
661 * Geometry: Water3-Particle
662 * Calculate force/pot: Force
665 nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_sse4_1_single
666 (t_nblist * gmx_restrict nlist,
667 rvec * gmx_restrict xx,
668 rvec * gmx_restrict ff,
669 t_forcerec * gmx_restrict fr,
670 t_mdatoms * gmx_restrict mdatoms,
671 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
672 t_nrnb * gmx_restrict nrnb)
674 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
675 * just 0 for non-waters.
676 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
677 * jnr indices corresponding to data put in the four positions in the SIMD register.
679 int i_shift_offset,i_coord_offset,outeriter,inneriter;
680 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
681 int jnrA,jnrB,jnrC,jnrD;
682 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
683 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
684 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
686 real *shiftvec,*fshift,*x,*f;
687 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
689 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
691 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
693 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
695 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
696 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
697 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
698 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
699 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
700 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
701 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
704 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
707 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
708 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
710 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
712 __m128 dummy_mask,cutoff_mask;
713 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
714 __m128 one = _mm_set1_ps(1.0);
715 __m128 two = _mm_set1_ps(2.0);
721 jindex = nlist->jindex;
723 shiftidx = nlist->shift;
725 shiftvec = fr->shift_vec[0];
726 fshift = fr->fshift[0];
727 facel = _mm_set1_ps(fr->epsfac);
728 charge = mdatoms->chargeA;
729 nvdwtype = fr->ntype;
731 vdwtype = mdatoms->typeA;
733 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
734 ewtab = fr->ic->tabq_coul_F;
735 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
736 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
738 /* Setup water-specific parameters */
739 inr = nlist->iinr[0];
740 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
741 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
742 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
743 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
745 /* Avoid stupid compiler warnings */
746 jnrA = jnrB = jnrC = jnrD = 0;
755 for(iidx=0;iidx<4*DIM;iidx++)
760 /* Start outer loop over neighborlists */
761 for(iidx=0; iidx<nri; iidx++)
763 /* Load shift vector for this list */
764 i_shift_offset = DIM*shiftidx[iidx];
766 /* Load limits for loop over neighbors */
767 j_index_start = jindex[iidx];
768 j_index_end = jindex[iidx+1];
770 /* Get outer coordinate index */
772 i_coord_offset = DIM*inr;
774 /* Load i particle coords and add shift vector */
775 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
776 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
778 fix0 = _mm_setzero_ps();
779 fiy0 = _mm_setzero_ps();
780 fiz0 = _mm_setzero_ps();
781 fix1 = _mm_setzero_ps();
782 fiy1 = _mm_setzero_ps();
783 fiz1 = _mm_setzero_ps();
784 fix2 = _mm_setzero_ps();
785 fiy2 = _mm_setzero_ps();
786 fiz2 = _mm_setzero_ps();
788 /* Start inner kernel loop */
789 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
792 /* Get j neighbor index, and coordinate index */
797 j_coord_offsetA = DIM*jnrA;
798 j_coord_offsetB = DIM*jnrB;
799 j_coord_offsetC = DIM*jnrC;
800 j_coord_offsetD = DIM*jnrD;
802 /* load j atom coordinates */
803 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
804 x+j_coord_offsetC,x+j_coord_offsetD,
807 /* Calculate displacement vector */
808 dx00 = _mm_sub_ps(ix0,jx0);
809 dy00 = _mm_sub_ps(iy0,jy0);
810 dz00 = _mm_sub_ps(iz0,jz0);
811 dx10 = _mm_sub_ps(ix1,jx0);
812 dy10 = _mm_sub_ps(iy1,jy0);
813 dz10 = _mm_sub_ps(iz1,jz0);
814 dx20 = _mm_sub_ps(ix2,jx0);
815 dy20 = _mm_sub_ps(iy2,jy0);
816 dz20 = _mm_sub_ps(iz2,jz0);
818 /* Calculate squared distance and things based on it */
819 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
820 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
821 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
823 rinv00 = gmx_mm_invsqrt_ps(rsq00);
824 rinv10 = gmx_mm_invsqrt_ps(rsq10);
825 rinv20 = gmx_mm_invsqrt_ps(rsq20);
827 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
828 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
829 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
831 /* Load parameters for j particles */
832 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
833 charge+jnrC+0,charge+jnrD+0);
834 vdwjidx0A = 2*vdwtype[jnrA+0];
835 vdwjidx0B = 2*vdwtype[jnrB+0];
836 vdwjidx0C = 2*vdwtype[jnrC+0];
837 vdwjidx0D = 2*vdwtype[jnrD+0];
839 fjx0 = _mm_setzero_ps();
840 fjy0 = _mm_setzero_ps();
841 fjz0 = _mm_setzero_ps();
843 /**************************
844 * CALCULATE INTERACTIONS *
845 **************************/
847 r00 = _mm_mul_ps(rsq00,rinv00);
849 /* Compute parameters for interactions between i and j atoms */
850 qq00 = _mm_mul_ps(iq0,jq0);
851 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
852 vdwparam+vdwioffset0+vdwjidx0B,
853 vdwparam+vdwioffset0+vdwjidx0C,
854 vdwparam+vdwioffset0+vdwjidx0D,
857 /* EWALD ELECTROSTATICS */
859 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
860 ewrt = _mm_mul_ps(r00,ewtabscale);
861 ewitab = _mm_cvttps_epi32(ewrt);
862 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
863 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
864 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
866 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
867 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
869 /* LENNARD-JONES DISPERSION/REPULSION */
871 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
872 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
874 fscal = _mm_add_ps(felec,fvdw);
876 /* Calculate temporary vectorial force */
877 tx = _mm_mul_ps(fscal,dx00);
878 ty = _mm_mul_ps(fscal,dy00);
879 tz = _mm_mul_ps(fscal,dz00);
881 /* Update vectorial force */
882 fix0 = _mm_add_ps(fix0,tx);
883 fiy0 = _mm_add_ps(fiy0,ty);
884 fiz0 = _mm_add_ps(fiz0,tz);
886 fjx0 = _mm_add_ps(fjx0,tx);
887 fjy0 = _mm_add_ps(fjy0,ty);
888 fjz0 = _mm_add_ps(fjz0,tz);
890 /**************************
891 * CALCULATE INTERACTIONS *
892 **************************/
894 r10 = _mm_mul_ps(rsq10,rinv10);
896 /* Compute parameters for interactions between i and j atoms */
897 qq10 = _mm_mul_ps(iq1,jq0);
899 /* EWALD ELECTROSTATICS */
901 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
902 ewrt = _mm_mul_ps(r10,ewtabscale);
903 ewitab = _mm_cvttps_epi32(ewrt);
904 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
905 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
906 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
908 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
909 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
913 /* Calculate temporary vectorial force */
914 tx = _mm_mul_ps(fscal,dx10);
915 ty = _mm_mul_ps(fscal,dy10);
916 tz = _mm_mul_ps(fscal,dz10);
918 /* Update vectorial force */
919 fix1 = _mm_add_ps(fix1,tx);
920 fiy1 = _mm_add_ps(fiy1,ty);
921 fiz1 = _mm_add_ps(fiz1,tz);
923 fjx0 = _mm_add_ps(fjx0,tx);
924 fjy0 = _mm_add_ps(fjy0,ty);
925 fjz0 = _mm_add_ps(fjz0,tz);
927 /**************************
928 * CALCULATE INTERACTIONS *
929 **************************/
931 r20 = _mm_mul_ps(rsq20,rinv20);
933 /* Compute parameters for interactions between i and j atoms */
934 qq20 = _mm_mul_ps(iq2,jq0);
936 /* EWALD ELECTROSTATICS */
938 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
939 ewrt = _mm_mul_ps(r20,ewtabscale);
940 ewitab = _mm_cvttps_epi32(ewrt);
941 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
942 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
943 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
945 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
946 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
950 /* Calculate temporary vectorial force */
951 tx = _mm_mul_ps(fscal,dx20);
952 ty = _mm_mul_ps(fscal,dy20);
953 tz = _mm_mul_ps(fscal,dz20);
955 /* Update vectorial force */
956 fix2 = _mm_add_ps(fix2,tx);
957 fiy2 = _mm_add_ps(fiy2,ty);
958 fiz2 = _mm_add_ps(fiz2,tz);
960 fjx0 = _mm_add_ps(fjx0,tx);
961 fjy0 = _mm_add_ps(fjy0,ty);
962 fjz0 = _mm_add_ps(fjz0,tz);
964 fjptrA = f+j_coord_offsetA;
965 fjptrB = f+j_coord_offsetB;
966 fjptrC = f+j_coord_offsetC;
967 fjptrD = f+j_coord_offsetD;
969 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
971 /* Inner loop uses 115 flops */
977 /* Get j neighbor index, and coordinate index */
978 jnrlistA = jjnr[jidx];
979 jnrlistB = jjnr[jidx+1];
980 jnrlistC = jjnr[jidx+2];
981 jnrlistD = jjnr[jidx+3];
982 /* Sign of each element will be negative for non-real atoms.
983 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
984 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
986 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
987 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
988 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
989 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
990 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
991 j_coord_offsetA = DIM*jnrA;
992 j_coord_offsetB = DIM*jnrB;
993 j_coord_offsetC = DIM*jnrC;
994 j_coord_offsetD = DIM*jnrD;
996 /* load j atom coordinates */
997 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
998 x+j_coord_offsetC,x+j_coord_offsetD,
1001 /* Calculate displacement vector */
1002 dx00 = _mm_sub_ps(ix0,jx0);
1003 dy00 = _mm_sub_ps(iy0,jy0);
1004 dz00 = _mm_sub_ps(iz0,jz0);
1005 dx10 = _mm_sub_ps(ix1,jx0);
1006 dy10 = _mm_sub_ps(iy1,jy0);
1007 dz10 = _mm_sub_ps(iz1,jz0);
1008 dx20 = _mm_sub_ps(ix2,jx0);
1009 dy20 = _mm_sub_ps(iy2,jy0);
1010 dz20 = _mm_sub_ps(iz2,jz0);
1012 /* Calculate squared distance and things based on it */
1013 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1014 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1015 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1017 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1018 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1019 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1021 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1022 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1023 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1025 /* Load parameters for j particles */
1026 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1027 charge+jnrC+0,charge+jnrD+0);
1028 vdwjidx0A = 2*vdwtype[jnrA+0];
1029 vdwjidx0B = 2*vdwtype[jnrB+0];
1030 vdwjidx0C = 2*vdwtype[jnrC+0];
1031 vdwjidx0D = 2*vdwtype[jnrD+0];
1033 fjx0 = _mm_setzero_ps();
1034 fjy0 = _mm_setzero_ps();
1035 fjz0 = _mm_setzero_ps();
1037 /**************************
1038 * CALCULATE INTERACTIONS *
1039 **************************/
1041 r00 = _mm_mul_ps(rsq00,rinv00);
1042 r00 = _mm_andnot_ps(dummy_mask,r00);
1044 /* Compute parameters for interactions between i and j atoms */
1045 qq00 = _mm_mul_ps(iq0,jq0);
1046 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1047 vdwparam+vdwioffset0+vdwjidx0B,
1048 vdwparam+vdwioffset0+vdwjidx0C,
1049 vdwparam+vdwioffset0+vdwjidx0D,
1052 /* EWALD ELECTROSTATICS */
1054 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1055 ewrt = _mm_mul_ps(r00,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(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1064 /* LENNARD-JONES DISPERSION/REPULSION */
1066 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1067 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1069 fscal = _mm_add_ps(felec,fvdw);
1071 fscal = _mm_andnot_ps(dummy_mask,fscal);
1073 /* Calculate temporary vectorial force */
1074 tx = _mm_mul_ps(fscal,dx00);
1075 ty = _mm_mul_ps(fscal,dy00);
1076 tz = _mm_mul_ps(fscal,dz00);
1078 /* Update vectorial force */
1079 fix0 = _mm_add_ps(fix0,tx);
1080 fiy0 = _mm_add_ps(fiy0,ty);
1081 fiz0 = _mm_add_ps(fiz0,tz);
1083 fjx0 = _mm_add_ps(fjx0,tx);
1084 fjy0 = _mm_add_ps(fjy0,ty);
1085 fjz0 = _mm_add_ps(fjz0,tz);
1087 /**************************
1088 * CALCULATE INTERACTIONS *
1089 **************************/
1091 r10 = _mm_mul_ps(rsq10,rinv10);
1092 r10 = _mm_andnot_ps(dummy_mask,r10);
1094 /* Compute parameters for interactions between i and j atoms */
1095 qq10 = _mm_mul_ps(iq1,jq0);
1097 /* EWALD ELECTROSTATICS */
1099 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1100 ewrt = _mm_mul_ps(r10,ewtabscale);
1101 ewitab = _mm_cvttps_epi32(ewrt);
1102 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1103 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1104 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1106 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1107 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1111 fscal = _mm_andnot_ps(dummy_mask,fscal);
1113 /* Calculate temporary vectorial force */
1114 tx = _mm_mul_ps(fscal,dx10);
1115 ty = _mm_mul_ps(fscal,dy10);
1116 tz = _mm_mul_ps(fscal,dz10);
1118 /* Update vectorial force */
1119 fix1 = _mm_add_ps(fix1,tx);
1120 fiy1 = _mm_add_ps(fiy1,ty);
1121 fiz1 = _mm_add_ps(fiz1,tz);
1123 fjx0 = _mm_add_ps(fjx0,tx);
1124 fjy0 = _mm_add_ps(fjy0,ty);
1125 fjz0 = _mm_add_ps(fjz0,tz);
1127 /**************************
1128 * CALCULATE INTERACTIONS *
1129 **************************/
1131 r20 = _mm_mul_ps(rsq20,rinv20);
1132 r20 = _mm_andnot_ps(dummy_mask,r20);
1134 /* Compute parameters for interactions between i and j atoms */
1135 qq20 = _mm_mul_ps(iq2,jq0);
1137 /* EWALD ELECTROSTATICS */
1139 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1140 ewrt = _mm_mul_ps(r20,ewtabscale);
1141 ewitab = _mm_cvttps_epi32(ewrt);
1142 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1143 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1144 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1146 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1147 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1151 fscal = _mm_andnot_ps(dummy_mask,fscal);
1153 /* Calculate temporary vectorial force */
1154 tx = _mm_mul_ps(fscal,dx20);
1155 ty = _mm_mul_ps(fscal,dy20);
1156 tz = _mm_mul_ps(fscal,dz20);
1158 /* Update vectorial force */
1159 fix2 = _mm_add_ps(fix2,tx);
1160 fiy2 = _mm_add_ps(fiy2,ty);
1161 fiz2 = _mm_add_ps(fiz2,tz);
1163 fjx0 = _mm_add_ps(fjx0,tx);
1164 fjy0 = _mm_add_ps(fjy0,ty);
1165 fjz0 = _mm_add_ps(fjz0,tz);
1167 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1168 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1169 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1170 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1172 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1174 /* Inner loop uses 118 flops */
1177 /* End of innermost loop */
1179 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1180 f+i_coord_offset,fshift+i_shift_offset);
1182 /* Increment number of inner iterations */
1183 inneriter += j_index_end - j_index_start;
1185 /* Outer loop uses 18 flops */
1188 /* Increment number of outer iterations */
1191 /* Update outer/inner flops */
1193 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*118);