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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gmx_math_x86_sse2_single.h"
50 #include "kernelutil_x86_sse2_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_VF_sse2_single
54 * Electrostatics interaction: CubicSplineTable
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_VF_sse2_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
84 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
91 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
92 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
93 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
94 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
95 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
96 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
99 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
102 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
103 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
105 __m128i ifour = _mm_set1_epi32(4);
106 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
108 __m128 dummy_mask,cutoff_mask;
109 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
110 __m128 one = _mm_set1_ps(1.0);
111 __m128 two = _mm_set1_ps(2.0);
117 jindex = nlist->jindex;
119 shiftidx = nlist->shift;
121 shiftvec = fr->shift_vec[0];
122 fshift = fr->fshift[0];
123 facel = _mm_set1_ps(fr->epsfac);
124 charge = mdatoms->chargeA;
125 nvdwtype = fr->ntype;
127 vdwtype = mdatoms->typeA;
129 vftab = kernel_data->table_elec_vdw->data;
130 vftabscale = _mm_set1_ps(kernel_data->table_elec_vdw->scale);
132 /* Setup water-specific parameters */
133 inr = nlist->iinr[0];
134 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
135 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
136 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
137 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
139 /* Avoid stupid compiler warnings */
140 jnrA = jnrB = jnrC = jnrD = 0;
149 for(iidx=0;iidx<4*DIM;iidx++)
154 /* Start outer loop over neighborlists */
155 for(iidx=0; iidx<nri; iidx++)
157 /* Load shift vector for this list */
158 i_shift_offset = DIM*shiftidx[iidx];
160 /* Load limits for loop over neighbors */
161 j_index_start = jindex[iidx];
162 j_index_end = jindex[iidx+1];
164 /* Get outer coordinate index */
166 i_coord_offset = DIM*inr;
168 /* Load i particle coords and add shift vector */
169 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
170 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
172 fix0 = _mm_setzero_ps();
173 fiy0 = _mm_setzero_ps();
174 fiz0 = _mm_setzero_ps();
175 fix1 = _mm_setzero_ps();
176 fiy1 = _mm_setzero_ps();
177 fiz1 = _mm_setzero_ps();
178 fix2 = _mm_setzero_ps();
179 fiy2 = _mm_setzero_ps();
180 fiz2 = _mm_setzero_ps();
182 /* Reset potential sums */
183 velecsum = _mm_setzero_ps();
184 vvdwsum = _mm_setzero_ps();
186 /* Start inner kernel loop */
187 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
190 /* Get j neighbor index, and coordinate index */
195 j_coord_offsetA = DIM*jnrA;
196 j_coord_offsetB = DIM*jnrB;
197 j_coord_offsetC = DIM*jnrC;
198 j_coord_offsetD = DIM*jnrD;
200 /* load j atom coordinates */
201 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
202 x+j_coord_offsetC,x+j_coord_offsetD,
205 /* Calculate displacement vector */
206 dx00 = _mm_sub_ps(ix0,jx0);
207 dy00 = _mm_sub_ps(iy0,jy0);
208 dz00 = _mm_sub_ps(iz0,jz0);
209 dx10 = _mm_sub_ps(ix1,jx0);
210 dy10 = _mm_sub_ps(iy1,jy0);
211 dz10 = _mm_sub_ps(iz1,jz0);
212 dx20 = _mm_sub_ps(ix2,jx0);
213 dy20 = _mm_sub_ps(iy2,jy0);
214 dz20 = _mm_sub_ps(iz2,jz0);
216 /* Calculate squared distance and things based on it */
217 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
218 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
219 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
221 rinv00 = gmx_mm_invsqrt_ps(rsq00);
222 rinv10 = gmx_mm_invsqrt_ps(rsq10);
223 rinv20 = gmx_mm_invsqrt_ps(rsq20);
225 /* Load parameters for j particles */
226 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
227 charge+jnrC+0,charge+jnrD+0);
228 vdwjidx0A = 2*vdwtype[jnrA+0];
229 vdwjidx0B = 2*vdwtype[jnrB+0];
230 vdwjidx0C = 2*vdwtype[jnrC+0];
231 vdwjidx0D = 2*vdwtype[jnrD+0];
233 fjx0 = _mm_setzero_ps();
234 fjy0 = _mm_setzero_ps();
235 fjz0 = _mm_setzero_ps();
237 /**************************
238 * CALCULATE INTERACTIONS *
239 **************************/
241 r00 = _mm_mul_ps(rsq00,rinv00);
243 /* Compute parameters for interactions between i and j atoms */
244 qq00 = _mm_mul_ps(iq0,jq0);
245 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
246 vdwparam+vdwioffset0+vdwjidx0B,
247 vdwparam+vdwioffset0+vdwjidx0C,
248 vdwparam+vdwioffset0+vdwjidx0D,
251 /* Calculate table index by multiplying r with table scale and truncate to integer */
252 rt = _mm_mul_ps(r00,vftabscale);
253 vfitab = _mm_cvttps_epi32(rt);
254 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
255 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
257 /* CUBIC SPLINE TABLE ELECTROSTATICS */
258 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
259 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
260 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
261 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
262 _MM_TRANSPOSE4_PS(Y,F,G,H);
263 Heps = _mm_mul_ps(vfeps,H);
264 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
265 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
266 velec = _mm_mul_ps(qq00,VV);
267 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
268 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
270 /* CUBIC SPLINE TABLE DISPERSION */
271 vfitab = _mm_add_epi32(vfitab,ifour);
272 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
273 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
274 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
275 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
276 _MM_TRANSPOSE4_PS(Y,F,G,H);
277 Heps = _mm_mul_ps(vfeps,H);
278 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
279 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
280 vvdw6 = _mm_mul_ps(c6_00,VV);
281 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
282 fvdw6 = _mm_mul_ps(c6_00,FF);
284 /* CUBIC SPLINE TABLE REPULSION */
285 vfitab = _mm_add_epi32(vfitab,ifour);
286 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
287 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
288 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
289 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
290 _MM_TRANSPOSE4_PS(Y,F,G,H);
291 Heps = _mm_mul_ps(vfeps,H);
292 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
293 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
294 vvdw12 = _mm_mul_ps(c12_00,VV);
295 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
296 fvdw12 = _mm_mul_ps(c12_00,FF);
297 vvdw = _mm_add_ps(vvdw12,vvdw6);
298 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
300 /* Update potential sum for this i atom from the interaction with this j atom. */
301 velecsum = _mm_add_ps(velecsum,velec);
302 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
304 fscal = _mm_add_ps(felec,fvdw);
306 /* Calculate temporary vectorial force */
307 tx = _mm_mul_ps(fscal,dx00);
308 ty = _mm_mul_ps(fscal,dy00);
309 tz = _mm_mul_ps(fscal,dz00);
311 /* Update vectorial force */
312 fix0 = _mm_add_ps(fix0,tx);
313 fiy0 = _mm_add_ps(fiy0,ty);
314 fiz0 = _mm_add_ps(fiz0,tz);
316 fjx0 = _mm_add_ps(fjx0,tx);
317 fjy0 = _mm_add_ps(fjy0,ty);
318 fjz0 = _mm_add_ps(fjz0,tz);
320 /**************************
321 * CALCULATE INTERACTIONS *
322 **************************/
324 r10 = _mm_mul_ps(rsq10,rinv10);
326 /* Compute parameters for interactions between i and j atoms */
327 qq10 = _mm_mul_ps(iq1,jq0);
329 /* Calculate table index by multiplying r with table scale and truncate to integer */
330 rt = _mm_mul_ps(r10,vftabscale);
331 vfitab = _mm_cvttps_epi32(rt);
332 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
333 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
335 /* CUBIC SPLINE TABLE ELECTROSTATICS */
336 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
337 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
338 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
339 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
340 _MM_TRANSPOSE4_PS(Y,F,G,H);
341 Heps = _mm_mul_ps(vfeps,H);
342 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
343 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
344 velec = _mm_mul_ps(qq10,VV);
345 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
346 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
348 /* Update potential sum for this i atom from the interaction with this j atom. */
349 velecsum = _mm_add_ps(velecsum,velec);
353 /* Calculate temporary vectorial force */
354 tx = _mm_mul_ps(fscal,dx10);
355 ty = _mm_mul_ps(fscal,dy10);
356 tz = _mm_mul_ps(fscal,dz10);
358 /* Update vectorial force */
359 fix1 = _mm_add_ps(fix1,tx);
360 fiy1 = _mm_add_ps(fiy1,ty);
361 fiz1 = _mm_add_ps(fiz1,tz);
363 fjx0 = _mm_add_ps(fjx0,tx);
364 fjy0 = _mm_add_ps(fjy0,ty);
365 fjz0 = _mm_add_ps(fjz0,tz);
367 /**************************
368 * CALCULATE INTERACTIONS *
369 **************************/
371 r20 = _mm_mul_ps(rsq20,rinv20);
373 /* Compute parameters for interactions between i and j atoms */
374 qq20 = _mm_mul_ps(iq2,jq0);
376 /* Calculate table index by multiplying r with table scale and truncate to integer */
377 rt = _mm_mul_ps(r20,vftabscale);
378 vfitab = _mm_cvttps_epi32(rt);
379 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
380 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
382 /* CUBIC SPLINE TABLE ELECTROSTATICS */
383 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
384 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
385 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
386 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
387 _MM_TRANSPOSE4_PS(Y,F,G,H);
388 Heps = _mm_mul_ps(vfeps,H);
389 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
390 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
391 velec = _mm_mul_ps(qq20,VV);
392 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
393 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
395 /* Update potential sum for this i atom from the interaction with this j atom. */
396 velecsum = _mm_add_ps(velecsum,velec);
400 /* Calculate temporary vectorial force */
401 tx = _mm_mul_ps(fscal,dx20);
402 ty = _mm_mul_ps(fscal,dy20);
403 tz = _mm_mul_ps(fscal,dz20);
405 /* Update vectorial force */
406 fix2 = _mm_add_ps(fix2,tx);
407 fiy2 = _mm_add_ps(fiy2,ty);
408 fiz2 = _mm_add_ps(fiz2,tz);
410 fjx0 = _mm_add_ps(fjx0,tx);
411 fjy0 = _mm_add_ps(fjy0,ty);
412 fjz0 = _mm_add_ps(fjz0,tz);
414 fjptrA = f+j_coord_offsetA;
415 fjptrB = f+j_coord_offsetB;
416 fjptrC = f+j_coord_offsetC;
417 fjptrD = f+j_coord_offsetD;
419 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
421 /* Inner loop uses 159 flops */
427 /* Get j neighbor index, and coordinate index */
428 jnrlistA = jjnr[jidx];
429 jnrlistB = jjnr[jidx+1];
430 jnrlistC = jjnr[jidx+2];
431 jnrlistD = jjnr[jidx+3];
432 /* Sign of each element will be negative for non-real atoms.
433 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
434 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
436 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
437 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
438 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
439 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
440 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
441 j_coord_offsetA = DIM*jnrA;
442 j_coord_offsetB = DIM*jnrB;
443 j_coord_offsetC = DIM*jnrC;
444 j_coord_offsetD = DIM*jnrD;
446 /* load j atom coordinates */
447 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
448 x+j_coord_offsetC,x+j_coord_offsetD,
451 /* Calculate displacement vector */
452 dx00 = _mm_sub_ps(ix0,jx0);
453 dy00 = _mm_sub_ps(iy0,jy0);
454 dz00 = _mm_sub_ps(iz0,jz0);
455 dx10 = _mm_sub_ps(ix1,jx0);
456 dy10 = _mm_sub_ps(iy1,jy0);
457 dz10 = _mm_sub_ps(iz1,jz0);
458 dx20 = _mm_sub_ps(ix2,jx0);
459 dy20 = _mm_sub_ps(iy2,jy0);
460 dz20 = _mm_sub_ps(iz2,jz0);
462 /* Calculate squared distance and things based on it */
463 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
464 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
465 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
467 rinv00 = gmx_mm_invsqrt_ps(rsq00);
468 rinv10 = gmx_mm_invsqrt_ps(rsq10);
469 rinv20 = gmx_mm_invsqrt_ps(rsq20);
471 /* Load parameters for j particles */
472 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
473 charge+jnrC+0,charge+jnrD+0);
474 vdwjidx0A = 2*vdwtype[jnrA+0];
475 vdwjidx0B = 2*vdwtype[jnrB+0];
476 vdwjidx0C = 2*vdwtype[jnrC+0];
477 vdwjidx0D = 2*vdwtype[jnrD+0];
479 fjx0 = _mm_setzero_ps();
480 fjy0 = _mm_setzero_ps();
481 fjz0 = _mm_setzero_ps();
483 /**************************
484 * CALCULATE INTERACTIONS *
485 **************************/
487 r00 = _mm_mul_ps(rsq00,rinv00);
488 r00 = _mm_andnot_ps(dummy_mask,r00);
490 /* Compute parameters for interactions between i and j atoms */
491 qq00 = _mm_mul_ps(iq0,jq0);
492 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
493 vdwparam+vdwioffset0+vdwjidx0B,
494 vdwparam+vdwioffset0+vdwjidx0C,
495 vdwparam+vdwioffset0+vdwjidx0D,
498 /* Calculate table index by multiplying r with table scale and truncate to integer */
499 rt = _mm_mul_ps(r00,vftabscale);
500 vfitab = _mm_cvttps_epi32(rt);
501 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
502 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
504 /* CUBIC SPLINE TABLE ELECTROSTATICS */
505 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
506 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
507 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
508 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
509 _MM_TRANSPOSE4_PS(Y,F,G,H);
510 Heps = _mm_mul_ps(vfeps,H);
511 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
512 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
513 velec = _mm_mul_ps(qq00,VV);
514 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
515 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
517 /* CUBIC SPLINE TABLE DISPERSION */
518 vfitab = _mm_add_epi32(vfitab,ifour);
519 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
520 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
521 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
522 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
523 _MM_TRANSPOSE4_PS(Y,F,G,H);
524 Heps = _mm_mul_ps(vfeps,H);
525 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
526 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
527 vvdw6 = _mm_mul_ps(c6_00,VV);
528 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
529 fvdw6 = _mm_mul_ps(c6_00,FF);
531 /* CUBIC SPLINE TABLE REPULSION */
532 vfitab = _mm_add_epi32(vfitab,ifour);
533 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
534 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
535 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
536 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
537 _MM_TRANSPOSE4_PS(Y,F,G,H);
538 Heps = _mm_mul_ps(vfeps,H);
539 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
540 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
541 vvdw12 = _mm_mul_ps(c12_00,VV);
542 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
543 fvdw12 = _mm_mul_ps(c12_00,FF);
544 vvdw = _mm_add_ps(vvdw12,vvdw6);
545 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
547 /* Update potential sum for this i atom from the interaction with this j atom. */
548 velec = _mm_andnot_ps(dummy_mask,velec);
549 velecsum = _mm_add_ps(velecsum,velec);
550 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
551 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
553 fscal = _mm_add_ps(felec,fvdw);
555 fscal = _mm_andnot_ps(dummy_mask,fscal);
557 /* Calculate temporary vectorial force */
558 tx = _mm_mul_ps(fscal,dx00);
559 ty = _mm_mul_ps(fscal,dy00);
560 tz = _mm_mul_ps(fscal,dz00);
562 /* Update vectorial force */
563 fix0 = _mm_add_ps(fix0,tx);
564 fiy0 = _mm_add_ps(fiy0,ty);
565 fiz0 = _mm_add_ps(fiz0,tz);
567 fjx0 = _mm_add_ps(fjx0,tx);
568 fjy0 = _mm_add_ps(fjy0,ty);
569 fjz0 = _mm_add_ps(fjz0,tz);
571 /**************************
572 * CALCULATE INTERACTIONS *
573 **************************/
575 r10 = _mm_mul_ps(rsq10,rinv10);
576 r10 = _mm_andnot_ps(dummy_mask,r10);
578 /* Compute parameters for interactions between i and j atoms */
579 qq10 = _mm_mul_ps(iq1,jq0);
581 /* Calculate table index by multiplying r with table scale and truncate to integer */
582 rt = _mm_mul_ps(r10,vftabscale);
583 vfitab = _mm_cvttps_epi32(rt);
584 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
585 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
587 /* CUBIC SPLINE TABLE ELECTROSTATICS */
588 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
589 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
590 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
591 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
592 _MM_TRANSPOSE4_PS(Y,F,G,H);
593 Heps = _mm_mul_ps(vfeps,H);
594 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
595 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
596 velec = _mm_mul_ps(qq10,VV);
597 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
598 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
600 /* Update potential sum for this i atom from the interaction with this j atom. */
601 velec = _mm_andnot_ps(dummy_mask,velec);
602 velecsum = _mm_add_ps(velecsum,velec);
606 fscal = _mm_andnot_ps(dummy_mask,fscal);
608 /* Calculate temporary vectorial force */
609 tx = _mm_mul_ps(fscal,dx10);
610 ty = _mm_mul_ps(fscal,dy10);
611 tz = _mm_mul_ps(fscal,dz10);
613 /* Update vectorial force */
614 fix1 = _mm_add_ps(fix1,tx);
615 fiy1 = _mm_add_ps(fiy1,ty);
616 fiz1 = _mm_add_ps(fiz1,tz);
618 fjx0 = _mm_add_ps(fjx0,tx);
619 fjy0 = _mm_add_ps(fjy0,ty);
620 fjz0 = _mm_add_ps(fjz0,tz);
622 /**************************
623 * CALCULATE INTERACTIONS *
624 **************************/
626 r20 = _mm_mul_ps(rsq20,rinv20);
627 r20 = _mm_andnot_ps(dummy_mask,r20);
629 /* Compute parameters for interactions between i and j atoms */
630 qq20 = _mm_mul_ps(iq2,jq0);
632 /* Calculate table index by multiplying r with table scale and truncate to integer */
633 rt = _mm_mul_ps(r20,vftabscale);
634 vfitab = _mm_cvttps_epi32(rt);
635 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
636 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
638 /* CUBIC SPLINE TABLE ELECTROSTATICS */
639 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
640 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
641 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
642 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
643 _MM_TRANSPOSE4_PS(Y,F,G,H);
644 Heps = _mm_mul_ps(vfeps,H);
645 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
646 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
647 velec = _mm_mul_ps(qq20,VV);
648 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
649 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
651 /* Update potential sum for this i atom from the interaction with this j atom. */
652 velec = _mm_andnot_ps(dummy_mask,velec);
653 velecsum = _mm_add_ps(velecsum,velec);
657 fscal = _mm_andnot_ps(dummy_mask,fscal);
659 /* Calculate temporary vectorial force */
660 tx = _mm_mul_ps(fscal,dx20);
661 ty = _mm_mul_ps(fscal,dy20);
662 tz = _mm_mul_ps(fscal,dz20);
664 /* Update vectorial force */
665 fix2 = _mm_add_ps(fix2,tx);
666 fiy2 = _mm_add_ps(fiy2,ty);
667 fiz2 = _mm_add_ps(fiz2,tz);
669 fjx0 = _mm_add_ps(fjx0,tx);
670 fjy0 = _mm_add_ps(fjy0,ty);
671 fjz0 = _mm_add_ps(fjz0,tz);
673 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
674 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
675 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
676 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
678 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
680 /* Inner loop uses 162 flops */
683 /* End of innermost loop */
685 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
686 f+i_coord_offset,fshift+i_shift_offset);
689 /* Update potential energies */
690 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
691 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
693 /* Increment number of inner iterations */
694 inneriter += j_index_end - j_index_start;
696 /* Outer loop uses 20 flops */
699 /* Increment number of outer iterations */
702 /* Update outer/inner flops */
704 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*162);
707 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_sse2_single
708 * Electrostatics interaction: CubicSplineTable
709 * VdW interaction: CubicSplineTable
710 * Geometry: Water3-Particle
711 * Calculate force/pot: Force
714 nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_sse2_single
715 (t_nblist * gmx_restrict nlist,
716 rvec * gmx_restrict xx,
717 rvec * gmx_restrict ff,
718 t_forcerec * gmx_restrict fr,
719 t_mdatoms * gmx_restrict mdatoms,
720 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
721 t_nrnb * gmx_restrict nrnb)
723 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
724 * just 0 for non-waters.
725 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
726 * jnr indices corresponding to data put in the four positions in the SIMD register.
728 int i_shift_offset,i_coord_offset,outeriter,inneriter;
729 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
730 int jnrA,jnrB,jnrC,jnrD;
731 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
732 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
733 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
735 real *shiftvec,*fshift,*x,*f;
736 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
738 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
740 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
742 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
744 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
745 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
746 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
747 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
748 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
749 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
750 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
753 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
756 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
757 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
759 __m128i ifour = _mm_set1_epi32(4);
760 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
762 __m128 dummy_mask,cutoff_mask;
763 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
764 __m128 one = _mm_set1_ps(1.0);
765 __m128 two = _mm_set1_ps(2.0);
771 jindex = nlist->jindex;
773 shiftidx = nlist->shift;
775 shiftvec = fr->shift_vec[0];
776 fshift = fr->fshift[0];
777 facel = _mm_set1_ps(fr->epsfac);
778 charge = mdatoms->chargeA;
779 nvdwtype = fr->ntype;
781 vdwtype = mdatoms->typeA;
783 vftab = kernel_data->table_elec_vdw->data;
784 vftabscale = _mm_set1_ps(kernel_data->table_elec_vdw->scale);
786 /* Setup water-specific parameters */
787 inr = nlist->iinr[0];
788 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
789 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
790 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
791 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
793 /* Avoid stupid compiler warnings */
794 jnrA = jnrB = jnrC = jnrD = 0;
803 for(iidx=0;iidx<4*DIM;iidx++)
808 /* Start outer loop over neighborlists */
809 for(iidx=0; iidx<nri; iidx++)
811 /* Load shift vector for this list */
812 i_shift_offset = DIM*shiftidx[iidx];
814 /* Load limits for loop over neighbors */
815 j_index_start = jindex[iidx];
816 j_index_end = jindex[iidx+1];
818 /* Get outer coordinate index */
820 i_coord_offset = DIM*inr;
822 /* Load i particle coords and add shift vector */
823 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
824 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
826 fix0 = _mm_setzero_ps();
827 fiy0 = _mm_setzero_ps();
828 fiz0 = _mm_setzero_ps();
829 fix1 = _mm_setzero_ps();
830 fiy1 = _mm_setzero_ps();
831 fiz1 = _mm_setzero_ps();
832 fix2 = _mm_setzero_ps();
833 fiy2 = _mm_setzero_ps();
834 fiz2 = _mm_setzero_ps();
836 /* Start inner kernel loop */
837 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
840 /* Get j neighbor index, and coordinate index */
845 j_coord_offsetA = DIM*jnrA;
846 j_coord_offsetB = DIM*jnrB;
847 j_coord_offsetC = DIM*jnrC;
848 j_coord_offsetD = DIM*jnrD;
850 /* load j atom coordinates */
851 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
852 x+j_coord_offsetC,x+j_coord_offsetD,
855 /* Calculate displacement vector */
856 dx00 = _mm_sub_ps(ix0,jx0);
857 dy00 = _mm_sub_ps(iy0,jy0);
858 dz00 = _mm_sub_ps(iz0,jz0);
859 dx10 = _mm_sub_ps(ix1,jx0);
860 dy10 = _mm_sub_ps(iy1,jy0);
861 dz10 = _mm_sub_ps(iz1,jz0);
862 dx20 = _mm_sub_ps(ix2,jx0);
863 dy20 = _mm_sub_ps(iy2,jy0);
864 dz20 = _mm_sub_ps(iz2,jz0);
866 /* Calculate squared distance and things based on it */
867 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
868 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
869 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
871 rinv00 = gmx_mm_invsqrt_ps(rsq00);
872 rinv10 = gmx_mm_invsqrt_ps(rsq10);
873 rinv20 = gmx_mm_invsqrt_ps(rsq20);
875 /* Load parameters for j particles */
876 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
877 charge+jnrC+0,charge+jnrD+0);
878 vdwjidx0A = 2*vdwtype[jnrA+0];
879 vdwjidx0B = 2*vdwtype[jnrB+0];
880 vdwjidx0C = 2*vdwtype[jnrC+0];
881 vdwjidx0D = 2*vdwtype[jnrD+0];
883 fjx0 = _mm_setzero_ps();
884 fjy0 = _mm_setzero_ps();
885 fjz0 = _mm_setzero_ps();
887 /**************************
888 * CALCULATE INTERACTIONS *
889 **************************/
891 r00 = _mm_mul_ps(rsq00,rinv00);
893 /* Compute parameters for interactions between i and j atoms */
894 qq00 = _mm_mul_ps(iq0,jq0);
895 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
896 vdwparam+vdwioffset0+vdwjidx0B,
897 vdwparam+vdwioffset0+vdwjidx0C,
898 vdwparam+vdwioffset0+vdwjidx0D,
901 /* Calculate table index by multiplying r with table scale and truncate to integer */
902 rt = _mm_mul_ps(r00,vftabscale);
903 vfitab = _mm_cvttps_epi32(rt);
904 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
905 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
907 /* CUBIC SPLINE TABLE ELECTROSTATICS */
908 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
909 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
910 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
911 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
912 _MM_TRANSPOSE4_PS(Y,F,G,H);
913 Heps = _mm_mul_ps(vfeps,H);
914 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
915 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
916 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
918 /* CUBIC SPLINE TABLE DISPERSION */
919 vfitab = _mm_add_epi32(vfitab,ifour);
920 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
921 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
922 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
923 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
924 _MM_TRANSPOSE4_PS(Y,F,G,H);
925 Heps = _mm_mul_ps(vfeps,H);
926 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
927 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
928 fvdw6 = _mm_mul_ps(c6_00,FF);
930 /* CUBIC SPLINE TABLE REPULSION */
931 vfitab = _mm_add_epi32(vfitab,ifour);
932 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
933 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
934 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
935 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
936 _MM_TRANSPOSE4_PS(Y,F,G,H);
937 Heps = _mm_mul_ps(vfeps,H);
938 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
939 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
940 fvdw12 = _mm_mul_ps(c12_00,FF);
941 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
943 fscal = _mm_add_ps(felec,fvdw);
945 /* Calculate temporary vectorial force */
946 tx = _mm_mul_ps(fscal,dx00);
947 ty = _mm_mul_ps(fscal,dy00);
948 tz = _mm_mul_ps(fscal,dz00);
950 /* Update vectorial force */
951 fix0 = _mm_add_ps(fix0,tx);
952 fiy0 = _mm_add_ps(fiy0,ty);
953 fiz0 = _mm_add_ps(fiz0,tz);
955 fjx0 = _mm_add_ps(fjx0,tx);
956 fjy0 = _mm_add_ps(fjy0,ty);
957 fjz0 = _mm_add_ps(fjz0,tz);
959 /**************************
960 * CALCULATE INTERACTIONS *
961 **************************/
963 r10 = _mm_mul_ps(rsq10,rinv10);
965 /* Compute parameters for interactions between i and j atoms */
966 qq10 = _mm_mul_ps(iq1,jq0);
968 /* Calculate table index by multiplying r with table scale and truncate to integer */
969 rt = _mm_mul_ps(r10,vftabscale);
970 vfitab = _mm_cvttps_epi32(rt);
971 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
972 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
974 /* CUBIC SPLINE TABLE ELECTROSTATICS */
975 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
976 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
977 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
978 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
979 _MM_TRANSPOSE4_PS(Y,F,G,H);
980 Heps = _mm_mul_ps(vfeps,H);
981 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
982 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
983 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
987 /* Calculate temporary vectorial force */
988 tx = _mm_mul_ps(fscal,dx10);
989 ty = _mm_mul_ps(fscal,dy10);
990 tz = _mm_mul_ps(fscal,dz10);
992 /* Update vectorial force */
993 fix1 = _mm_add_ps(fix1,tx);
994 fiy1 = _mm_add_ps(fiy1,ty);
995 fiz1 = _mm_add_ps(fiz1,tz);
997 fjx0 = _mm_add_ps(fjx0,tx);
998 fjy0 = _mm_add_ps(fjy0,ty);
999 fjz0 = _mm_add_ps(fjz0,tz);
1001 /**************************
1002 * CALCULATE INTERACTIONS *
1003 **************************/
1005 r20 = _mm_mul_ps(rsq20,rinv20);
1007 /* Compute parameters for interactions between i and j atoms */
1008 qq20 = _mm_mul_ps(iq2,jq0);
1010 /* Calculate table index by multiplying r with table scale and truncate to integer */
1011 rt = _mm_mul_ps(r20,vftabscale);
1012 vfitab = _mm_cvttps_epi32(rt);
1013 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1014 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1016 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1017 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1018 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1019 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1020 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1021 _MM_TRANSPOSE4_PS(Y,F,G,H);
1022 Heps = _mm_mul_ps(vfeps,H);
1023 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1024 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1025 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1029 /* Calculate temporary vectorial force */
1030 tx = _mm_mul_ps(fscal,dx20);
1031 ty = _mm_mul_ps(fscal,dy20);
1032 tz = _mm_mul_ps(fscal,dz20);
1034 /* Update vectorial force */
1035 fix2 = _mm_add_ps(fix2,tx);
1036 fiy2 = _mm_add_ps(fiy2,ty);
1037 fiz2 = _mm_add_ps(fiz2,tz);
1039 fjx0 = _mm_add_ps(fjx0,tx);
1040 fjy0 = _mm_add_ps(fjy0,ty);
1041 fjz0 = _mm_add_ps(fjz0,tz);
1043 fjptrA = f+j_coord_offsetA;
1044 fjptrB = f+j_coord_offsetB;
1045 fjptrC = f+j_coord_offsetC;
1046 fjptrD = f+j_coord_offsetD;
1048 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1050 /* Inner loop uses 139 flops */
1053 if(jidx<j_index_end)
1056 /* Get j neighbor index, and coordinate index */
1057 jnrlistA = jjnr[jidx];
1058 jnrlistB = jjnr[jidx+1];
1059 jnrlistC = jjnr[jidx+2];
1060 jnrlistD = jjnr[jidx+3];
1061 /* Sign of each element will be negative for non-real atoms.
1062 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1063 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1065 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1066 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1067 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1068 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1069 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1070 j_coord_offsetA = DIM*jnrA;
1071 j_coord_offsetB = DIM*jnrB;
1072 j_coord_offsetC = DIM*jnrC;
1073 j_coord_offsetD = DIM*jnrD;
1075 /* load j atom coordinates */
1076 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1077 x+j_coord_offsetC,x+j_coord_offsetD,
1080 /* Calculate displacement vector */
1081 dx00 = _mm_sub_ps(ix0,jx0);
1082 dy00 = _mm_sub_ps(iy0,jy0);
1083 dz00 = _mm_sub_ps(iz0,jz0);
1084 dx10 = _mm_sub_ps(ix1,jx0);
1085 dy10 = _mm_sub_ps(iy1,jy0);
1086 dz10 = _mm_sub_ps(iz1,jz0);
1087 dx20 = _mm_sub_ps(ix2,jx0);
1088 dy20 = _mm_sub_ps(iy2,jy0);
1089 dz20 = _mm_sub_ps(iz2,jz0);
1091 /* Calculate squared distance and things based on it */
1092 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1093 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1094 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1096 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1097 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1098 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1100 /* Load parameters for j particles */
1101 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1102 charge+jnrC+0,charge+jnrD+0);
1103 vdwjidx0A = 2*vdwtype[jnrA+0];
1104 vdwjidx0B = 2*vdwtype[jnrB+0];
1105 vdwjidx0C = 2*vdwtype[jnrC+0];
1106 vdwjidx0D = 2*vdwtype[jnrD+0];
1108 fjx0 = _mm_setzero_ps();
1109 fjy0 = _mm_setzero_ps();
1110 fjz0 = _mm_setzero_ps();
1112 /**************************
1113 * CALCULATE INTERACTIONS *
1114 **************************/
1116 r00 = _mm_mul_ps(rsq00,rinv00);
1117 r00 = _mm_andnot_ps(dummy_mask,r00);
1119 /* Compute parameters for interactions between i and j atoms */
1120 qq00 = _mm_mul_ps(iq0,jq0);
1121 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1122 vdwparam+vdwioffset0+vdwjidx0B,
1123 vdwparam+vdwioffset0+vdwjidx0C,
1124 vdwparam+vdwioffset0+vdwjidx0D,
1127 /* Calculate table index by multiplying r with table scale and truncate to integer */
1128 rt = _mm_mul_ps(r00,vftabscale);
1129 vfitab = _mm_cvttps_epi32(rt);
1130 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1131 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1133 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1134 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1135 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1136 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1137 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1138 _MM_TRANSPOSE4_PS(Y,F,G,H);
1139 Heps = _mm_mul_ps(vfeps,H);
1140 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1141 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1142 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
1144 /* CUBIC SPLINE TABLE DISPERSION */
1145 vfitab = _mm_add_epi32(vfitab,ifour);
1146 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1147 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1148 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1149 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1150 _MM_TRANSPOSE4_PS(Y,F,G,H);
1151 Heps = _mm_mul_ps(vfeps,H);
1152 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1153 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1154 fvdw6 = _mm_mul_ps(c6_00,FF);
1156 /* CUBIC SPLINE TABLE REPULSION */
1157 vfitab = _mm_add_epi32(vfitab,ifour);
1158 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1159 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1160 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1161 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1162 _MM_TRANSPOSE4_PS(Y,F,G,H);
1163 Heps = _mm_mul_ps(vfeps,H);
1164 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1165 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1166 fvdw12 = _mm_mul_ps(c12_00,FF);
1167 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1169 fscal = _mm_add_ps(felec,fvdw);
1171 fscal = _mm_andnot_ps(dummy_mask,fscal);
1173 /* Calculate temporary vectorial force */
1174 tx = _mm_mul_ps(fscal,dx00);
1175 ty = _mm_mul_ps(fscal,dy00);
1176 tz = _mm_mul_ps(fscal,dz00);
1178 /* Update vectorial force */
1179 fix0 = _mm_add_ps(fix0,tx);
1180 fiy0 = _mm_add_ps(fiy0,ty);
1181 fiz0 = _mm_add_ps(fiz0,tz);
1183 fjx0 = _mm_add_ps(fjx0,tx);
1184 fjy0 = _mm_add_ps(fjy0,ty);
1185 fjz0 = _mm_add_ps(fjz0,tz);
1187 /**************************
1188 * CALCULATE INTERACTIONS *
1189 **************************/
1191 r10 = _mm_mul_ps(rsq10,rinv10);
1192 r10 = _mm_andnot_ps(dummy_mask,r10);
1194 /* Compute parameters for interactions between i and j atoms */
1195 qq10 = _mm_mul_ps(iq1,jq0);
1197 /* Calculate table index by multiplying r with table scale and truncate to integer */
1198 rt = _mm_mul_ps(r10,vftabscale);
1199 vfitab = _mm_cvttps_epi32(rt);
1200 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1201 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1203 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1204 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1205 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1206 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1207 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1208 _MM_TRANSPOSE4_PS(Y,F,G,H);
1209 Heps = _mm_mul_ps(vfeps,H);
1210 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1211 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1212 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1216 fscal = _mm_andnot_ps(dummy_mask,fscal);
1218 /* Calculate temporary vectorial force */
1219 tx = _mm_mul_ps(fscal,dx10);
1220 ty = _mm_mul_ps(fscal,dy10);
1221 tz = _mm_mul_ps(fscal,dz10);
1223 /* Update vectorial force */
1224 fix1 = _mm_add_ps(fix1,tx);
1225 fiy1 = _mm_add_ps(fiy1,ty);
1226 fiz1 = _mm_add_ps(fiz1,tz);
1228 fjx0 = _mm_add_ps(fjx0,tx);
1229 fjy0 = _mm_add_ps(fjy0,ty);
1230 fjz0 = _mm_add_ps(fjz0,tz);
1232 /**************************
1233 * CALCULATE INTERACTIONS *
1234 **************************/
1236 r20 = _mm_mul_ps(rsq20,rinv20);
1237 r20 = _mm_andnot_ps(dummy_mask,r20);
1239 /* Compute parameters for interactions between i and j atoms */
1240 qq20 = _mm_mul_ps(iq2,jq0);
1242 /* Calculate table index by multiplying r with table scale and truncate to integer */
1243 rt = _mm_mul_ps(r20,vftabscale);
1244 vfitab = _mm_cvttps_epi32(rt);
1245 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1246 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1248 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1249 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1250 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1251 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1252 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1253 _MM_TRANSPOSE4_PS(Y,F,G,H);
1254 Heps = _mm_mul_ps(vfeps,H);
1255 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1256 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1257 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1261 fscal = _mm_andnot_ps(dummy_mask,fscal);
1263 /* Calculate temporary vectorial force */
1264 tx = _mm_mul_ps(fscal,dx20);
1265 ty = _mm_mul_ps(fscal,dy20);
1266 tz = _mm_mul_ps(fscal,dz20);
1268 /* Update vectorial force */
1269 fix2 = _mm_add_ps(fix2,tx);
1270 fiy2 = _mm_add_ps(fiy2,ty);
1271 fiz2 = _mm_add_ps(fiz2,tz);
1273 fjx0 = _mm_add_ps(fjx0,tx);
1274 fjy0 = _mm_add_ps(fjy0,ty);
1275 fjz0 = _mm_add_ps(fjz0,tz);
1277 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1278 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1279 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1280 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1282 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1284 /* Inner loop uses 142 flops */
1287 /* End of innermost loop */
1289 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1290 f+i_coord_offset,fshift+i_shift_offset);
1292 /* Increment number of inner iterations */
1293 inneriter += j_index_end - j_index_start;
1295 /* Outer loop uses 18 flops */
1298 /* Increment number of outer iterations */
1301 /* Update outer/inner flops */
1303 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*142);