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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse2_single.h"
48 #include "kernelutil_x86_sse2_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3P1_VF_sse2_single
52 * Electrostatics interaction: Ewald
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwCSTab_GeomW3P1_VF_sse2_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
90 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
91 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
92 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
93 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
94 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
97 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
100 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
101 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
103 __m128i ifour = _mm_set1_epi32(4);
104 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
107 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
109 __m128 dummy_mask,cutoff_mask;
110 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
111 __m128 one = _mm_set1_ps(1.0);
112 __m128 two = _mm_set1_ps(2.0);
118 jindex = nlist->jindex;
120 shiftidx = nlist->shift;
122 shiftvec = fr->shift_vec[0];
123 fshift = fr->fshift[0];
124 facel = _mm_set1_ps(fr->epsfac);
125 charge = mdatoms->chargeA;
126 nvdwtype = fr->ntype;
128 vdwtype = mdatoms->typeA;
130 vftab = kernel_data->table_vdw->data;
131 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
133 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
134 ewtab = fr->ic->tabq_coul_FDV0;
135 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
136 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
138 /* Setup water-specific parameters */
139 inr = nlist->iinr[0];
140 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
141 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
142 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
143 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
145 /* Avoid stupid compiler warnings */
146 jnrA = jnrB = jnrC = jnrD = 0;
155 for(iidx=0;iidx<4*DIM;iidx++)
160 /* Start outer loop over neighborlists */
161 for(iidx=0; iidx<nri; iidx++)
163 /* Load shift vector for this list */
164 i_shift_offset = DIM*shiftidx[iidx];
166 /* Load limits for loop over neighbors */
167 j_index_start = jindex[iidx];
168 j_index_end = jindex[iidx+1];
170 /* Get outer coordinate index */
172 i_coord_offset = DIM*inr;
174 /* Load i particle coords and add shift vector */
175 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
176 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
178 fix0 = _mm_setzero_ps();
179 fiy0 = _mm_setzero_ps();
180 fiz0 = _mm_setzero_ps();
181 fix1 = _mm_setzero_ps();
182 fiy1 = _mm_setzero_ps();
183 fiz1 = _mm_setzero_ps();
184 fix2 = _mm_setzero_ps();
185 fiy2 = _mm_setzero_ps();
186 fiz2 = _mm_setzero_ps();
188 /* Reset potential sums */
189 velecsum = _mm_setzero_ps();
190 vvdwsum = _mm_setzero_ps();
192 /* Start inner kernel loop */
193 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
196 /* Get j neighbor index, and coordinate index */
201 j_coord_offsetA = DIM*jnrA;
202 j_coord_offsetB = DIM*jnrB;
203 j_coord_offsetC = DIM*jnrC;
204 j_coord_offsetD = DIM*jnrD;
206 /* load j atom coordinates */
207 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
208 x+j_coord_offsetC,x+j_coord_offsetD,
211 /* Calculate displacement vector */
212 dx00 = _mm_sub_ps(ix0,jx0);
213 dy00 = _mm_sub_ps(iy0,jy0);
214 dz00 = _mm_sub_ps(iz0,jz0);
215 dx10 = _mm_sub_ps(ix1,jx0);
216 dy10 = _mm_sub_ps(iy1,jy0);
217 dz10 = _mm_sub_ps(iz1,jz0);
218 dx20 = _mm_sub_ps(ix2,jx0);
219 dy20 = _mm_sub_ps(iy2,jy0);
220 dz20 = _mm_sub_ps(iz2,jz0);
222 /* Calculate squared distance and things based on it */
223 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
224 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
225 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
227 rinv00 = gmx_mm_invsqrt_ps(rsq00);
228 rinv10 = gmx_mm_invsqrt_ps(rsq10);
229 rinv20 = gmx_mm_invsqrt_ps(rsq20);
231 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
232 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
233 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
235 /* Load parameters for j particles */
236 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
237 charge+jnrC+0,charge+jnrD+0);
238 vdwjidx0A = 2*vdwtype[jnrA+0];
239 vdwjidx0B = 2*vdwtype[jnrB+0];
240 vdwjidx0C = 2*vdwtype[jnrC+0];
241 vdwjidx0D = 2*vdwtype[jnrD+0];
243 fjx0 = _mm_setzero_ps();
244 fjy0 = _mm_setzero_ps();
245 fjz0 = _mm_setzero_ps();
247 /**************************
248 * CALCULATE INTERACTIONS *
249 **************************/
251 r00 = _mm_mul_ps(rsq00,rinv00);
253 /* Compute parameters for interactions between i and j atoms */
254 qq00 = _mm_mul_ps(iq0,jq0);
255 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
256 vdwparam+vdwioffset0+vdwjidx0B,
257 vdwparam+vdwioffset0+vdwjidx0C,
258 vdwparam+vdwioffset0+vdwjidx0D,
261 /* Calculate table index by multiplying r with table scale and truncate to integer */
262 rt = _mm_mul_ps(r00,vftabscale);
263 vfitab = _mm_cvttps_epi32(rt);
264 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
265 vfitab = _mm_slli_epi32(vfitab,3);
267 /* EWALD ELECTROSTATICS */
269 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
270 ewrt = _mm_mul_ps(r00,ewtabscale);
271 ewitab = _mm_cvttps_epi32(ewrt);
272 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
273 ewitab = _mm_slli_epi32(ewitab,2);
274 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
275 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
276 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
277 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
278 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
279 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
280 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
281 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
282 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
284 /* CUBIC SPLINE TABLE DISPERSION */
285 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
286 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
287 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
288 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
289 _MM_TRANSPOSE4_PS(Y,F,G,H);
290 Heps = _mm_mul_ps(vfeps,H);
291 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
292 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
293 vvdw6 = _mm_mul_ps(c6_00,VV);
294 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
295 fvdw6 = _mm_mul_ps(c6_00,FF);
297 /* CUBIC SPLINE TABLE REPULSION */
298 vfitab = _mm_add_epi32(vfitab,ifour);
299 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
300 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
301 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
302 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
303 _MM_TRANSPOSE4_PS(Y,F,G,H);
304 Heps = _mm_mul_ps(vfeps,H);
305 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
306 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
307 vvdw12 = _mm_mul_ps(c12_00,VV);
308 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
309 fvdw12 = _mm_mul_ps(c12_00,FF);
310 vvdw = _mm_add_ps(vvdw12,vvdw6);
311 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
313 /* Update potential sum for this i atom from the interaction with this j atom. */
314 velecsum = _mm_add_ps(velecsum,velec);
315 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
317 fscal = _mm_add_ps(felec,fvdw);
319 /* Calculate temporary vectorial force */
320 tx = _mm_mul_ps(fscal,dx00);
321 ty = _mm_mul_ps(fscal,dy00);
322 tz = _mm_mul_ps(fscal,dz00);
324 /* Update vectorial force */
325 fix0 = _mm_add_ps(fix0,tx);
326 fiy0 = _mm_add_ps(fiy0,ty);
327 fiz0 = _mm_add_ps(fiz0,tz);
329 fjx0 = _mm_add_ps(fjx0,tx);
330 fjy0 = _mm_add_ps(fjy0,ty);
331 fjz0 = _mm_add_ps(fjz0,tz);
333 /**************************
334 * CALCULATE INTERACTIONS *
335 **************************/
337 r10 = _mm_mul_ps(rsq10,rinv10);
339 /* Compute parameters for interactions between i and j atoms */
340 qq10 = _mm_mul_ps(iq1,jq0);
342 /* EWALD ELECTROSTATICS */
344 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
345 ewrt = _mm_mul_ps(r10,ewtabscale);
346 ewitab = _mm_cvttps_epi32(ewrt);
347 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
348 ewitab = _mm_slli_epi32(ewitab,2);
349 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
350 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
351 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
352 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
353 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
354 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
355 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
356 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
357 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
359 /* Update potential sum for this i atom from the interaction with this j atom. */
360 velecsum = _mm_add_ps(velecsum,velec);
364 /* Calculate temporary vectorial force */
365 tx = _mm_mul_ps(fscal,dx10);
366 ty = _mm_mul_ps(fscal,dy10);
367 tz = _mm_mul_ps(fscal,dz10);
369 /* Update vectorial force */
370 fix1 = _mm_add_ps(fix1,tx);
371 fiy1 = _mm_add_ps(fiy1,ty);
372 fiz1 = _mm_add_ps(fiz1,tz);
374 fjx0 = _mm_add_ps(fjx0,tx);
375 fjy0 = _mm_add_ps(fjy0,ty);
376 fjz0 = _mm_add_ps(fjz0,tz);
378 /**************************
379 * CALCULATE INTERACTIONS *
380 **************************/
382 r20 = _mm_mul_ps(rsq20,rinv20);
384 /* Compute parameters for interactions between i and j atoms */
385 qq20 = _mm_mul_ps(iq2,jq0);
387 /* EWALD ELECTROSTATICS */
389 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
390 ewrt = _mm_mul_ps(r20,ewtabscale);
391 ewitab = _mm_cvttps_epi32(ewrt);
392 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
393 ewitab = _mm_slli_epi32(ewitab,2);
394 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
395 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
396 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
397 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
398 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
399 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
400 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
401 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
402 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
404 /* Update potential sum for this i atom from the interaction with this j atom. */
405 velecsum = _mm_add_ps(velecsum,velec);
409 /* Calculate temporary vectorial force */
410 tx = _mm_mul_ps(fscal,dx20);
411 ty = _mm_mul_ps(fscal,dy20);
412 tz = _mm_mul_ps(fscal,dz20);
414 /* Update vectorial force */
415 fix2 = _mm_add_ps(fix2,tx);
416 fiy2 = _mm_add_ps(fiy2,ty);
417 fiz2 = _mm_add_ps(fiz2,tz);
419 fjx0 = _mm_add_ps(fjx0,tx);
420 fjy0 = _mm_add_ps(fjy0,ty);
421 fjz0 = _mm_add_ps(fjz0,tz);
423 fjptrA = f+j_coord_offsetA;
424 fjptrB = f+j_coord_offsetB;
425 fjptrC = f+j_coord_offsetC;
426 fjptrD = f+j_coord_offsetD;
428 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
430 /* Inner loop uses 157 flops */
436 /* Get j neighbor index, and coordinate index */
437 jnrlistA = jjnr[jidx];
438 jnrlistB = jjnr[jidx+1];
439 jnrlistC = jjnr[jidx+2];
440 jnrlistD = jjnr[jidx+3];
441 /* Sign of each element will be negative for non-real atoms.
442 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
443 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
445 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
446 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
447 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
448 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
449 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
450 j_coord_offsetA = DIM*jnrA;
451 j_coord_offsetB = DIM*jnrB;
452 j_coord_offsetC = DIM*jnrC;
453 j_coord_offsetD = DIM*jnrD;
455 /* load j atom coordinates */
456 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
457 x+j_coord_offsetC,x+j_coord_offsetD,
460 /* Calculate displacement vector */
461 dx00 = _mm_sub_ps(ix0,jx0);
462 dy00 = _mm_sub_ps(iy0,jy0);
463 dz00 = _mm_sub_ps(iz0,jz0);
464 dx10 = _mm_sub_ps(ix1,jx0);
465 dy10 = _mm_sub_ps(iy1,jy0);
466 dz10 = _mm_sub_ps(iz1,jz0);
467 dx20 = _mm_sub_ps(ix2,jx0);
468 dy20 = _mm_sub_ps(iy2,jy0);
469 dz20 = _mm_sub_ps(iz2,jz0);
471 /* Calculate squared distance and things based on it */
472 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
473 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
474 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
476 rinv00 = gmx_mm_invsqrt_ps(rsq00);
477 rinv10 = gmx_mm_invsqrt_ps(rsq10);
478 rinv20 = gmx_mm_invsqrt_ps(rsq20);
480 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
481 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
482 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
484 /* Load parameters for j particles */
485 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
486 charge+jnrC+0,charge+jnrD+0);
487 vdwjidx0A = 2*vdwtype[jnrA+0];
488 vdwjidx0B = 2*vdwtype[jnrB+0];
489 vdwjidx0C = 2*vdwtype[jnrC+0];
490 vdwjidx0D = 2*vdwtype[jnrD+0];
492 fjx0 = _mm_setzero_ps();
493 fjy0 = _mm_setzero_ps();
494 fjz0 = _mm_setzero_ps();
496 /**************************
497 * CALCULATE INTERACTIONS *
498 **************************/
500 r00 = _mm_mul_ps(rsq00,rinv00);
501 r00 = _mm_andnot_ps(dummy_mask,r00);
503 /* Compute parameters for interactions between i and j atoms */
504 qq00 = _mm_mul_ps(iq0,jq0);
505 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
506 vdwparam+vdwioffset0+vdwjidx0B,
507 vdwparam+vdwioffset0+vdwjidx0C,
508 vdwparam+vdwioffset0+vdwjidx0D,
511 /* Calculate table index by multiplying r with table scale and truncate to integer */
512 rt = _mm_mul_ps(r00,vftabscale);
513 vfitab = _mm_cvttps_epi32(rt);
514 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
515 vfitab = _mm_slli_epi32(vfitab,3);
517 /* EWALD ELECTROSTATICS */
519 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
520 ewrt = _mm_mul_ps(r00,ewtabscale);
521 ewitab = _mm_cvttps_epi32(ewrt);
522 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
523 ewitab = _mm_slli_epi32(ewitab,2);
524 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
525 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
526 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
527 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
528 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
529 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
530 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
531 velec = _mm_mul_ps(qq00,_mm_sub_ps(rinv00,velec));
532 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
534 /* CUBIC SPLINE TABLE DISPERSION */
535 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
536 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
537 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
538 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
539 _MM_TRANSPOSE4_PS(Y,F,G,H);
540 Heps = _mm_mul_ps(vfeps,H);
541 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
542 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
543 vvdw6 = _mm_mul_ps(c6_00,VV);
544 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
545 fvdw6 = _mm_mul_ps(c6_00,FF);
547 /* CUBIC SPLINE TABLE REPULSION */
548 vfitab = _mm_add_epi32(vfitab,ifour);
549 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
550 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
551 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
552 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
553 _MM_TRANSPOSE4_PS(Y,F,G,H);
554 Heps = _mm_mul_ps(vfeps,H);
555 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
556 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
557 vvdw12 = _mm_mul_ps(c12_00,VV);
558 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
559 fvdw12 = _mm_mul_ps(c12_00,FF);
560 vvdw = _mm_add_ps(vvdw12,vvdw6);
561 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
563 /* Update potential sum for this i atom from the interaction with this j atom. */
564 velec = _mm_andnot_ps(dummy_mask,velec);
565 velecsum = _mm_add_ps(velecsum,velec);
566 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
567 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
569 fscal = _mm_add_ps(felec,fvdw);
571 fscal = _mm_andnot_ps(dummy_mask,fscal);
573 /* Calculate temporary vectorial force */
574 tx = _mm_mul_ps(fscal,dx00);
575 ty = _mm_mul_ps(fscal,dy00);
576 tz = _mm_mul_ps(fscal,dz00);
578 /* Update vectorial force */
579 fix0 = _mm_add_ps(fix0,tx);
580 fiy0 = _mm_add_ps(fiy0,ty);
581 fiz0 = _mm_add_ps(fiz0,tz);
583 fjx0 = _mm_add_ps(fjx0,tx);
584 fjy0 = _mm_add_ps(fjy0,ty);
585 fjz0 = _mm_add_ps(fjz0,tz);
587 /**************************
588 * CALCULATE INTERACTIONS *
589 **************************/
591 r10 = _mm_mul_ps(rsq10,rinv10);
592 r10 = _mm_andnot_ps(dummy_mask,r10);
594 /* Compute parameters for interactions between i and j atoms */
595 qq10 = _mm_mul_ps(iq1,jq0);
597 /* EWALD ELECTROSTATICS */
599 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
600 ewrt = _mm_mul_ps(r10,ewtabscale);
601 ewitab = _mm_cvttps_epi32(ewrt);
602 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
603 ewitab = _mm_slli_epi32(ewitab,2);
604 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
605 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
606 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
607 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
608 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
609 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
610 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
611 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
612 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
614 /* Update potential sum for this i atom from the interaction with this j atom. */
615 velec = _mm_andnot_ps(dummy_mask,velec);
616 velecsum = _mm_add_ps(velecsum,velec);
620 fscal = _mm_andnot_ps(dummy_mask,fscal);
622 /* Calculate temporary vectorial force */
623 tx = _mm_mul_ps(fscal,dx10);
624 ty = _mm_mul_ps(fscal,dy10);
625 tz = _mm_mul_ps(fscal,dz10);
627 /* Update vectorial force */
628 fix1 = _mm_add_ps(fix1,tx);
629 fiy1 = _mm_add_ps(fiy1,ty);
630 fiz1 = _mm_add_ps(fiz1,tz);
632 fjx0 = _mm_add_ps(fjx0,tx);
633 fjy0 = _mm_add_ps(fjy0,ty);
634 fjz0 = _mm_add_ps(fjz0,tz);
636 /**************************
637 * CALCULATE INTERACTIONS *
638 **************************/
640 r20 = _mm_mul_ps(rsq20,rinv20);
641 r20 = _mm_andnot_ps(dummy_mask,r20);
643 /* Compute parameters for interactions between i and j atoms */
644 qq20 = _mm_mul_ps(iq2,jq0);
646 /* EWALD ELECTROSTATICS */
648 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
649 ewrt = _mm_mul_ps(r20,ewtabscale);
650 ewitab = _mm_cvttps_epi32(ewrt);
651 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
652 ewitab = _mm_slli_epi32(ewitab,2);
653 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
654 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
655 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
656 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
657 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
658 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
659 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
660 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
661 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
663 /* Update potential sum for this i atom from the interaction with this j atom. */
664 velec = _mm_andnot_ps(dummy_mask,velec);
665 velecsum = _mm_add_ps(velecsum,velec);
669 fscal = _mm_andnot_ps(dummy_mask,fscal);
671 /* Calculate temporary vectorial force */
672 tx = _mm_mul_ps(fscal,dx20);
673 ty = _mm_mul_ps(fscal,dy20);
674 tz = _mm_mul_ps(fscal,dz20);
676 /* Update vectorial force */
677 fix2 = _mm_add_ps(fix2,tx);
678 fiy2 = _mm_add_ps(fiy2,ty);
679 fiz2 = _mm_add_ps(fiz2,tz);
681 fjx0 = _mm_add_ps(fjx0,tx);
682 fjy0 = _mm_add_ps(fjy0,ty);
683 fjz0 = _mm_add_ps(fjz0,tz);
685 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
686 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
687 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
688 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
690 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
692 /* Inner loop uses 160 flops */
695 /* End of innermost loop */
697 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
698 f+i_coord_offset,fshift+i_shift_offset);
701 /* Update potential energies */
702 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
703 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
705 /* Increment number of inner iterations */
706 inneriter += j_index_end - j_index_start;
708 /* Outer loop uses 20 flops */
711 /* Increment number of outer iterations */
714 /* Update outer/inner flops */
716 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*160);
719 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3P1_F_sse2_single
720 * Electrostatics interaction: Ewald
721 * VdW interaction: CubicSplineTable
722 * Geometry: Water3-Particle
723 * Calculate force/pot: Force
726 nb_kernel_ElecEw_VdwCSTab_GeomW3P1_F_sse2_single
727 (t_nblist * gmx_restrict nlist,
728 rvec * gmx_restrict xx,
729 rvec * gmx_restrict ff,
730 t_forcerec * gmx_restrict fr,
731 t_mdatoms * gmx_restrict mdatoms,
732 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
733 t_nrnb * gmx_restrict nrnb)
735 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
736 * just 0 for non-waters.
737 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
738 * jnr indices corresponding to data put in the four positions in the SIMD register.
740 int i_shift_offset,i_coord_offset,outeriter,inneriter;
741 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
742 int jnrA,jnrB,jnrC,jnrD;
743 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
744 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
745 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
747 real *shiftvec,*fshift,*x,*f;
748 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
750 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
752 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
754 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
756 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
757 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
758 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
759 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
760 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
761 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
762 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
765 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
768 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
769 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
771 __m128i ifour = _mm_set1_epi32(4);
772 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
775 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
777 __m128 dummy_mask,cutoff_mask;
778 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
779 __m128 one = _mm_set1_ps(1.0);
780 __m128 two = _mm_set1_ps(2.0);
786 jindex = nlist->jindex;
788 shiftidx = nlist->shift;
790 shiftvec = fr->shift_vec[0];
791 fshift = fr->fshift[0];
792 facel = _mm_set1_ps(fr->epsfac);
793 charge = mdatoms->chargeA;
794 nvdwtype = fr->ntype;
796 vdwtype = mdatoms->typeA;
798 vftab = kernel_data->table_vdw->data;
799 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
801 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
802 ewtab = fr->ic->tabq_coul_F;
803 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
804 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
806 /* Setup water-specific parameters */
807 inr = nlist->iinr[0];
808 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
809 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
810 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
811 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
813 /* Avoid stupid compiler warnings */
814 jnrA = jnrB = jnrC = jnrD = 0;
823 for(iidx=0;iidx<4*DIM;iidx++)
828 /* Start outer loop over neighborlists */
829 for(iidx=0; iidx<nri; iidx++)
831 /* Load shift vector for this list */
832 i_shift_offset = DIM*shiftidx[iidx];
834 /* Load limits for loop over neighbors */
835 j_index_start = jindex[iidx];
836 j_index_end = jindex[iidx+1];
838 /* Get outer coordinate index */
840 i_coord_offset = DIM*inr;
842 /* Load i particle coords and add shift vector */
843 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
844 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
846 fix0 = _mm_setzero_ps();
847 fiy0 = _mm_setzero_ps();
848 fiz0 = _mm_setzero_ps();
849 fix1 = _mm_setzero_ps();
850 fiy1 = _mm_setzero_ps();
851 fiz1 = _mm_setzero_ps();
852 fix2 = _mm_setzero_ps();
853 fiy2 = _mm_setzero_ps();
854 fiz2 = _mm_setzero_ps();
856 /* Start inner kernel loop */
857 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
860 /* Get j neighbor index, and coordinate index */
865 j_coord_offsetA = DIM*jnrA;
866 j_coord_offsetB = DIM*jnrB;
867 j_coord_offsetC = DIM*jnrC;
868 j_coord_offsetD = DIM*jnrD;
870 /* load j atom coordinates */
871 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
872 x+j_coord_offsetC,x+j_coord_offsetD,
875 /* Calculate displacement vector */
876 dx00 = _mm_sub_ps(ix0,jx0);
877 dy00 = _mm_sub_ps(iy0,jy0);
878 dz00 = _mm_sub_ps(iz0,jz0);
879 dx10 = _mm_sub_ps(ix1,jx0);
880 dy10 = _mm_sub_ps(iy1,jy0);
881 dz10 = _mm_sub_ps(iz1,jz0);
882 dx20 = _mm_sub_ps(ix2,jx0);
883 dy20 = _mm_sub_ps(iy2,jy0);
884 dz20 = _mm_sub_ps(iz2,jz0);
886 /* Calculate squared distance and things based on it */
887 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
888 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
889 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
891 rinv00 = gmx_mm_invsqrt_ps(rsq00);
892 rinv10 = gmx_mm_invsqrt_ps(rsq10);
893 rinv20 = gmx_mm_invsqrt_ps(rsq20);
895 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
896 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
897 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
899 /* Load parameters for j particles */
900 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
901 charge+jnrC+0,charge+jnrD+0);
902 vdwjidx0A = 2*vdwtype[jnrA+0];
903 vdwjidx0B = 2*vdwtype[jnrB+0];
904 vdwjidx0C = 2*vdwtype[jnrC+0];
905 vdwjidx0D = 2*vdwtype[jnrD+0];
907 fjx0 = _mm_setzero_ps();
908 fjy0 = _mm_setzero_ps();
909 fjz0 = _mm_setzero_ps();
911 /**************************
912 * CALCULATE INTERACTIONS *
913 **************************/
915 r00 = _mm_mul_ps(rsq00,rinv00);
917 /* Compute parameters for interactions between i and j atoms */
918 qq00 = _mm_mul_ps(iq0,jq0);
919 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
920 vdwparam+vdwioffset0+vdwjidx0B,
921 vdwparam+vdwioffset0+vdwjidx0C,
922 vdwparam+vdwioffset0+vdwjidx0D,
925 /* Calculate table index by multiplying r with table scale and truncate to integer */
926 rt = _mm_mul_ps(r00,vftabscale);
927 vfitab = _mm_cvttps_epi32(rt);
928 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
929 vfitab = _mm_slli_epi32(vfitab,3);
931 /* EWALD ELECTROSTATICS */
933 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
934 ewrt = _mm_mul_ps(r00,ewtabscale);
935 ewitab = _mm_cvttps_epi32(ewrt);
936 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
937 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
938 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
940 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
941 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
943 /* CUBIC SPLINE TABLE DISPERSION */
944 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
945 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
946 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
947 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
948 _MM_TRANSPOSE4_PS(Y,F,G,H);
949 Heps = _mm_mul_ps(vfeps,H);
950 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
951 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
952 fvdw6 = _mm_mul_ps(c6_00,FF);
954 /* CUBIC SPLINE TABLE REPULSION */
955 vfitab = _mm_add_epi32(vfitab,ifour);
956 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
957 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
958 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
959 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
960 _MM_TRANSPOSE4_PS(Y,F,G,H);
961 Heps = _mm_mul_ps(vfeps,H);
962 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
963 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
964 fvdw12 = _mm_mul_ps(c12_00,FF);
965 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
967 fscal = _mm_add_ps(felec,fvdw);
969 /* Calculate temporary vectorial force */
970 tx = _mm_mul_ps(fscal,dx00);
971 ty = _mm_mul_ps(fscal,dy00);
972 tz = _mm_mul_ps(fscal,dz00);
974 /* Update vectorial force */
975 fix0 = _mm_add_ps(fix0,tx);
976 fiy0 = _mm_add_ps(fiy0,ty);
977 fiz0 = _mm_add_ps(fiz0,tz);
979 fjx0 = _mm_add_ps(fjx0,tx);
980 fjy0 = _mm_add_ps(fjy0,ty);
981 fjz0 = _mm_add_ps(fjz0,tz);
983 /**************************
984 * CALCULATE INTERACTIONS *
985 **************************/
987 r10 = _mm_mul_ps(rsq10,rinv10);
989 /* Compute parameters for interactions between i and j atoms */
990 qq10 = _mm_mul_ps(iq1,jq0);
992 /* EWALD ELECTROSTATICS */
994 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
995 ewrt = _mm_mul_ps(r10,ewtabscale);
996 ewitab = _mm_cvttps_epi32(ewrt);
997 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
998 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
999 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1001 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1002 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1006 /* Calculate temporary vectorial force */
1007 tx = _mm_mul_ps(fscal,dx10);
1008 ty = _mm_mul_ps(fscal,dy10);
1009 tz = _mm_mul_ps(fscal,dz10);
1011 /* Update vectorial force */
1012 fix1 = _mm_add_ps(fix1,tx);
1013 fiy1 = _mm_add_ps(fiy1,ty);
1014 fiz1 = _mm_add_ps(fiz1,tz);
1016 fjx0 = _mm_add_ps(fjx0,tx);
1017 fjy0 = _mm_add_ps(fjy0,ty);
1018 fjz0 = _mm_add_ps(fjz0,tz);
1020 /**************************
1021 * CALCULATE INTERACTIONS *
1022 **************************/
1024 r20 = _mm_mul_ps(rsq20,rinv20);
1026 /* Compute parameters for interactions between i and j atoms */
1027 qq20 = _mm_mul_ps(iq2,jq0);
1029 /* EWALD ELECTROSTATICS */
1031 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1032 ewrt = _mm_mul_ps(r20,ewtabscale);
1033 ewitab = _mm_cvttps_epi32(ewrt);
1034 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1035 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1036 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1038 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1039 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1043 /* Calculate temporary vectorial force */
1044 tx = _mm_mul_ps(fscal,dx20);
1045 ty = _mm_mul_ps(fscal,dy20);
1046 tz = _mm_mul_ps(fscal,dz20);
1048 /* Update vectorial force */
1049 fix2 = _mm_add_ps(fix2,tx);
1050 fiy2 = _mm_add_ps(fiy2,ty);
1051 fiz2 = _mm_add_ps(fiz2,tz);
1053 fjx0 = _mm_add_ps(fjx0,tx);
1054 fjy0 = _mm_add_ps(fjy0,ty);
1055 fjz0 = _mm_add_ps(fjz0,tz);
1057 fjptrA = f+j_coord_offsetA;
1058 fjptrB = f+j_coord_offsetB;
1059 fjptrC = f+j_coord_offsetC;
1060 fjptrD = f+j_coord_offsetD;
1062 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1064 /* Inner loop uses 134 flops */
1067 if(jidx<j_index_end)
1070 /* Get j neighbor index, and coordinate index */
1071 jnrlistA = jjnr[jidx];
1072 jnrlistB = jjnr[jidx+1];
1073 jnrlistC = jjnr[jidx+2];
1074 jnrlistD = jjnr[jidx+3];
1075 /* Sign of each element will be negative for non-real atoms.
1076 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1077 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1079 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1080 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1081 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1082 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1083 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1084 j_coord_offsetA = DIM*jnrA;
1085 j_coord_offsetB = DIM*jnrB;
1086 j_coord_offsetC = DIM*jnrC;
1087 j_coord_offsetD = DIM*jnrD;
1089 /* load j atom coordinates */
1090 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1091 x+j_coord_offsetC,x+j_coord_offsetD,
1094 /* Calculate displacement vector */
1095 dx00 = _mm_sub_ps(ix0,jx0);
1096 dy00 = _mm_sub_ps(iy0,jy0);
1097 dz00 = _mm_sub_ps(iz0,jz0);
1098 dx10 = _mm_sub_ps(ix1,jx0);
1099 dy10 = _mm_sub_ps(iy1,jy0);
1100 dz10 = _mm_sub_ps(iz1,jz0);
1101 dx20 = _mm_sub_ps(ix2,jx0);
1102 dy20 = _mm_sub_ps(iy2,jy0);
1103 dz20 = _mm_sub_ps(iz2,jz0);
1105 /* Calculate squared distance and things based on it */
1106 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1107 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1108 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1110 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1111 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1112 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1114 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1115 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1116 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1118 /* Load parameters for j particles */
1119 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1120 charge+jnrC+0,charge+jnrD+0);
1121 vdwjidx0A = 2*vdwtype[jnrA+0];
1122 vdwjidx0B = 2*vdwtype[jnrB+0];
1123 vdwjidx0C = 2*vdwtype[jnrC+0];
1124 vdwjidx0D = 2*vdwtype[jnrD+0];
1126 fjx0 = _mm_setzero_ps();
1127 fjy0 = _mm_setzero_ps();
1128 fjz0 = _mm_setzero_ps();
1130 /**************************
1131 * CALCULATE INTERACTIONS *
1132 **************************/
1134 r00 = _mm_mul_ps(rsq00,rinv00);
1135 r00 = _mm_andnot_ps(dummy_mask,r00);
1137 /* Compute parameters for interactions between i and j atoms */
1138 qq00 = _mm_mul_ps(iq0,jq0);
1139 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1140 vdwparam+vdwioffset0+vdwjidx0B,
1141 vdwparam+vdwioffset0+vdwjidx0C,
1142 vdwparam+vdwioffset0+vdwjidx0D,
1145 /* Calculate table index by multiplying r with table scale and truncate to integer */
1146 rt = _mm_mul_ps(r00,vftabscale);
1147 vfitab = _mm_cvttps_epi32(rt);
1148 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1149 vfitab = _mm_slli_epi32(vfitab,3);
1151 /* EWALD ELECTROSTATICS */
1153 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1154 ewrt = _mm_mul_ps(r00,ewtabscale);
1155 ewitab = _mm_cvttps_epi32(ewrt);
1156 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1157 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1158 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1160 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1161 felec = _mm_mul_ps(_mm_mul_ps(qq00,rinv00),_mm_sub_ps(rinvsq00,felec));
1163 /* CUBIC SPLINE TABLE DISPERSION */
1164 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1165 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1166 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1167 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1168 _MM_TRANSPOSE4_PS(Y,F,G,H);
1169 Heps = _mm_mul_ps(vfeps,H);
1170 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1171 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1172 fvdw6 = _mm_mul_ps(c6_00,FF);
1174 /* CUBIC SPLINE TABLE REPULSION */
1175 vfitab = _mm_add_epi32(vfitab,ifour);
1176 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1177 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1178 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1179 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1180 _MM_TRANSPOSE4_PS(Y,F,G,H);
1181 Heps = _mm_mul_ps(vfeps,H);
1182 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1183 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1184 fvdw12 = _mm_mul_ps(c12_00,FF);
1185 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1187 fscal = _mm_add_ps(felec,fvdw);
1189 fscal = _mm_andnot_ps(dummy_mask,fscal);
1191 /* Calculate temporary vectorial force */
1192 tx = _mm_mul_ps(fscal,dx00);
1193 ty = _mm_mul_ps(fscal,dy00);
1194 tz = _mm_mul_ps(fscal,dz00);
1196 /* Update vectorial force */
1197 fix0 = _mm_add_ps(fix0,tx);
1198 fiy0 = _mm_add_ps(fiy0,ty);
1199 fiz0 = _mm_add_ps(fiz0,tz);
1201 fjx0 = _mm_add_ps(fjx0,tx);
1202 fjy0 = _mm_add_ps(fjy0,ty);
1203 fjz0 = _mm_add_ps(fjz0,tz);
1205 /**************************
1206 * CALCULATE INTERACTIONS *
1207 **************************/
1209 r10 = _mm_mul_ps(rsq10,rinv10);
1210 r10 = _mm_andnot_ps(dummy_mask,r10);
1212 /* Compute parameters for interactions between i and j atoms */
1213 qq10 = _mm_mul_ps(iq1,jq0);
1215 /* EWALD ELECTROSTATICS */
1217 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1218 ewrt = _mm_mul_ps(r10,ewtabscale);
1219 ewitab = _mm_cvttps_epi32(ewrt);
1220 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1221 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1222 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1224 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1225 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1229 fscal = _mm_andnot_ps(dummy_mask,fscal);
1231 /* Calculate temporary vectorial force */
1232 tx = _mm_mul_ps(fscal,dx10);
1233 ty = _mm_mul_ps(fscal,dy10);
1234 tz = _mm_mul_ps(fscal,dz10);
1236 /* Update vectorial force */
1237 fix1 = _mm_add_ps(fix1,tx);
1238 fiy1 = _mm_add_ps(fiy1,ty);
1239 fiz1 = _mm_add_ps(fiz1,tz);
1241 fjx0 = _mm_add_ps(fjx0,tx);
1242 fjy0 = _mm_add_ps(fjy0,ty);
1243 fjz0 = _mm_add_ps(fjz0,tz);
1245 /**************************
1246 * CALCULATE INTERACTIONS *
1247 **************************/
1249 r20 = _mm_mul_ps(rsq20,rinv20);
1250 r20 = _mm_andnot_ps(dummy_mask,r20);
1252 /* Compute parameters for interactions between i and j atoms */
1253 qq20 = _mm_mul_ps(iq2,jq0);
1255 /* EWALD ELECTROSTATICS */
1257 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1258 ewrt = _mm_mul_ps(r20,ewtabscale);
1259 ewitab = _mm_cvttps_epi32(ewrt);
1260 eweps = _mm_sub_ps(ewrt,_mm_cvtepi32_ps(ewitab));
1261 gmx_mm_load_4pair_swizzle_ps(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1262 ewtab+gmx_mm_extract_epi32(ewitab,2),ewtab+gmx_mm_extract_epi32(ewitab,3),
1264 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1265 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1269 fscal = _mm_andnot_ps(dummy_mask,fscal);
1271 /* Calculate temporary vectorial force */
1272 tx = _mm_mul_ps(fscal,dx20);
1273 ty = _mm_mul_ps(fscal,dy20);
1274 tz = _mm_mul_ps(fscal,dz20);
1276 /* Update vectorial force */
1277 fix2 = _mm_add_ps(fix2,tx);
1278 fiy2 = _mm_add_ps(fiy2,ty);
1279 fiz2 = _mm_add_ps(fiz2,tz);
1281 fjx0 = _mm_add_ps(fjx0,tx);
1282 fjy0 = _mm_add_ps(fjy0,ty);
1283 fjz0 = _mm_add_ps(fjz0,tz);
1285 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1286 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1287 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1288 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1290 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1292 /* Inner loop uses 137 flops */
1295 /* End of innermost loop */
1297 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1298 f+i_coord_offset,fshift+i_shift_offset);
1300 /* Increment number of inner iterations */
1301 inneriter += j_index_end - j_index_start;
1303 /* Outer loop uses 18 flops */
1306 /* Increment number of outer iterations */
1309 /* Update outer/inner flops */
1311 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*137);