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36 * Note: this file was generated by the GROMACS sse2_double 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_double.h"
48 #include "kernelutil_x86_sse2_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3W3_VF_sse2_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water3-Water3
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwCSTab_GeomW3W3_VF_sse2_double
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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
86 int vdwjidx0A,vdwjidx0B;
87 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 int vdwjidx1A,vdwjidx1B;
89 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
90 int vdwjidx2A,vdwjidx2B;
91 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
92 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
94 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
95 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
96 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
97 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
98 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
99 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
100 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
101 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
104 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
107 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
108 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
110 __m128i ifour = _mm_set1_epi32(4);
111 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
114 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
116 __m128d dummy_mask,cutoff_mask;
117 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
118 __m128d one = _mm_set1_pd(1.0);
119 __m128d two = _mm_set1_pd(2.0);
125 jindex = nlist->jindex;
127 shiftidx = nlist->shift;
129 shiftvec = fr->shift_vec[0];
130 fshift = fr->fshift[0];
131 facel = _mm_set1_pd(fr->epsfac);
132 charge = mdatoms->chargeA;
133 nvdwtype = fr->ntype;
135 vdwtype = mdatoms->typeA;
137 vftab = kernel_data->table_vdw->data;
138 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
140 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
141 ewtab = fr->ic->tabq_coul_FDV0;
142 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
143 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
145 /* Setup water-specific parameters */
146 inr = nlist->iinr[0];
147 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
148 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
149 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
150 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
152 jq0 = _mm_set1_pd(charge[inr+0]);
153 jq1 = _mm_set1_pd(charge[inr+1]);
154 jq2 = _mm_set1_pd(charge[inr+2]);
155 vdwjidx0A = 2*vdwtype[inr+0];
156 qq00 = _mm_mul_pd(iq0,jq0);
157 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
158 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
159 qq01 = _mm_mul_pd(iq0,jq1);
160 qq02 = _mm_mul_pd(iq0,jq2);
161 qq10 = _mm_mul_pd(iq1,jq0);
162 qq11 = _mm_mul_pd(iq1,jq1);
163 qq12 = _mm_mul_pd(iq1,jq2);
164 qq20 = _mm_mul_pd(iq2,jq0);
165 qq21 = _mm_mul_pd(iq2,jq1);
166 qq22 = _mm_mul_pd(iq2,jq2);
168 /* Avoid stupid compiler warnings */
176 /* Start outer loop over neighborlists */
177 for(iidx=0; iidx<nri; iidx++)
179 /* Load shift vector for this list */
180 i_shift_offset = DIM*shiftidx[iidx];
182 /* Load limits for loop over neighbors */
183 j_index_start = jindex[iidx];
184 j_index_end = jindex[iidx+1];
186 /* Get outer coordinate index */
188 i_coord_offset = DIM*inr;
190 /* Load i particle coords and add shift vector */
191 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
192 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
194 fix0 = _mm_setzero_pd();
195 fiy0 = _mm_setzero_pd();
196 fiz0 = _mm_setzero_pd();
197 fix1 = _mm_setzero_pd();
198 fiy1 = _mm_setzero_pd();
199 fiz1 = _mm_setzero_pd();
200 fix2 = _mm_setzero_pd();
201 fiy2 = _mm_setzero_pd();
202 fiz2 = _mm_setzero_pd();
204 /* Reset potential sums */
205 velecsum = _mm_setzero_pd();
206 vvdwsum = _mm_setzero_pd();
208 /* Start inner kernel loop */
209 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
212 /* Get j neighbor index, and coordinate index */
215 j_coord_offsetA = DIM*jnrA;
216 j_coord_offsetB = DIM*jnrB;
218 /* load j atom coordinates */
219 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
220 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
222 /* Calculate displacement vector */
223 dx00 = _mm_sub_pd(ix0,jx0);
224 dy00 = _mm_sub_pd(iy0,jy0);
225 dz00 = _mm_sub_pd(iz0,jz0);
226 dx01 = _mm_sub_pd(ix0,jx1);
227 dy01 = _mm_sub_pd(iy0,jy1);
228 dz01 = _mm_sub_pd(iz0,jz1);
229 dx02 = _mm_sub_pd(ix0,jx2);
230 dy02 = _mm_sub_pd(iy0,jy2);
231 dz02 = _mm_sub_pd(iz0,jz2);
232 dx10 = _mm_sub_pd(ix1,jx0);
233 dy10 = _mm_sub_pd(iy1,jy0);
234 dz10 = _mm_sub_pd(iz1,jz0);
235 dx11 = _mm_sub_pd(ix1,jx1);
236 dy11 = _mm_sub_pd(iy1,jy1);
237 dz11 = _mm_sub_pd(iz1,jz1);
238 dx12 = _mm_sub_pd(ix1,jx2);
239 dy12 = _mm_sub_pd(iy1,jy2);
240 dz12 = _mm_sub_pd(iz1,jz2);
241 dx20 = _mm_sub_pd(ix2,jx0);
242 dy20 = _mm_sub_pd(iy2,jy0);
243 dz20 = _mm_sub_pd(iz2,jz0);
244 dx21 = _mm_sub_pd(ix2,jx1);
245 dy21 = _mm_sub_pd(iy2,jy1);
246 dz21 = _mm_sub_pd(iz2,jz1);
247 dx22 = _mm_sub_pd(ix2,jx2);
248 dy22 = _mm_sub_pd(iy2,jy2);
249 dz22 = _mm_sub_pd(iz2,jz2);
251 /* Calculate squared distance and things based on it */
252 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
253 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
254 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
255 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
256 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
257 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
258 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
259 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
260 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
262 rinv00 = gmx_mm_invsqrt_pd(rsq00);
263 rinv01 = gmx_mm_invsqrt_pd(rsq01);
264 rinv02 = gmx_mm_invsqrt_pd(rsq02);
265 rinv10 = gmx_mm_invsqrt_pd(rsq10);
266 rinv11 = gmx_mm_invsqrt_pd(rsq11);
267 rinv12 = gmx_mm_invsqrt_pd(rsq12);
268 rinv20 = gmx_mm_invsqrt_pd(rsq20);
269 rinv21 = gmx_mm_invsqrt_pd(rsq21);
270 rinv22 = gmx_mm_invsqrt_pd(rsq22);
272 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
273 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
274 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
275 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
276 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
277 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
278 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
279 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
280 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
282 fjx0 = _mm_setzero_pd();
283 fjy0 = _mm_setzero_pd();
284 fjz0 = _mm_setzero_pd();
285 fjx1 = _mm_setzero_pd();
286 fjy1 = _mm_setzero_pd();
287 fjz1 = _mm_setzero_pd();
288 fjx2 = _mm_setzero_pd();
289 fjy2 = _mm_setzero_pd();
290 fjz2 = _mm_setzero_pd();
292 /**************************
293 * CALCULATE INTERACTIONS *
294 **************************/
296 r00 = _mm_mul_pd(rsq00,rinv00);
298 /* Calculate table index by multiplying r with table scale and truncate to integer */
299 rt = _mm_mul_pd(r00,vftabscale);
300 vfitab = _mm_cvttpd_epi32(rt);
301 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
302 vfitab = _mm_slli_epi32(vfitab,3);
304 /* EWALD ELECTROSTATICS */
306 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
307 ewrt = _mm_mul_pd(r00,ewtabscale);
308 ewitab = _mm_cvttpd_epi32(ewrt);
309 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
310 ewitab = _mm_slli_epi32(ewitab,2);
311 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
312 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
313 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
314 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
315 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
316 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
317 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
318 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
319 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
320 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
322 /* CUBIC SPLINE TABLE DISPERSION */
323 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
324 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
325 GMX_MM_TRANSPOSE2_PD(Y,F);
326 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
327 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
328 GMX_MM_TRANSPOSE2_PD(G,H);
329 Heps = _mm_mul_pd(vfeps,H);
330 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
331 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
332 vvdw6 = _mm_mul_pd(c6_00,VV);
333 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
334 fvdw6 = _mm_mul_pd(c6_00,FF);
336 /* CUBIC SPLINE TABLE REPULSION */
337 vfitab = _mm_add_epi32(vfitab,ifour);
338 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
339 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
340 GMX_MM_TRANSPOSE2_PD(Y,F);
341 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
342 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
343 GMX_MM_TRANSPOSE2_PD(G,H);
344 Heps = _mm_mul_pd(vfeps,H);
345 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
346 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
347 vvdw12 = _mm_mul_pd(c12_00,VV);
348 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
349 fvdw12 = _mm_mul_pd(c12_00,FF);
350 vvdw = _mm_add_pd(vvdw12,vvdw6);
351 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
353 /* Update potential sum for this i atom from the interaction with this j atom. */
354 velecsum = _mm_add_pd(velecsum,velec);
355 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
357 fscal = _mm_add_pd(felec,fvdw);
359 /* Calculate temporary vectorial force */
360 tx = _mm_mul_pd(fscal,dx00);
361 ty = _mm_mul_pd(fscal,dy00);
362 tz = _mm_mul_pd(fscal,dz00);
364 /* Update vectorial force */
365 fix0 = _mm_add_pd(fix0,tx);
366 fiy0 = _mm_add_pd(fiy0,ty);
367 fiz0 = _mm_add_pd(fiz0,tz);
369 fjx0 = _mm_add_pd(fjx0,tx);
370 fjy0 = _mm_add_pd(fjy0,ty);
371 fjz0 = _mm_add_pd(fjz0,tz);
373 /**************************
374 * CALCULATE INTERACTIONS *
375 **************************/
377 r01 = _mm_mul_pd(rsq01,rinv01);
379 /* EWALD ELECTROSTATICS */
381 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
382 ewrt = _mm_mul_pd(r01,ewtabscale);
383 ewitab = _mm_cvttpd_epi32(ewrt);
384 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
385 ewitab = _mm_slli_epi32(ewitab,2);
386 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
387 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
388 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
389 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
390 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
391 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
392 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
393 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
394 velec = _mm_mul_pd(qq01,_mm_sub_pd(rinv01,velec));
395 felec = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
397 /* Update potential sum for this i atom from the interaction with this j atom. */
398 velecsum = _mm_add_pd(velecsum,velec);
402 /* Calculate temporary vectorial force */
403 tx = _mm_mul_pd(fscal,dx01);
404 ty = _mm_mul_pd(fscal,dy01);
405 tz = _mm_mul_pd(fscal,dz01);
407 /* Update vectorial force */
408 fix0 = _mm_add_pd(fix0,tx);
409 fiy0 = _mm_add_pd(fiy0,ty);
410 fiz0 = _mm_add_pd(fiz0,tz);
412 fjx1 = _mm_add_pd(fjx1,tx);
413 fjy1 = _mm_add_pd(fjy1,ty);
414 fjz1 = _mm_add_pd(fjz1,tz);
416 /**************************
417 * CALCULATE INTERACTIONS *
418 **************************/
420 r02 = _mm_mul_pd(rsq02,rinv02);
422 /* EWALD ELECTROSTATICS */
424 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
425 ewrt = _mm_mul_pd(r02,ewtabscale);
426 ewitab = _mm_cvttpd_epi32(ewrt);
427 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
428 ewitab = _mm_slli_epi32(ewitab,2);
429 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
430 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
431 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
432 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
433 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
434 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
435 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
436 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
437 velec = _mm_mul_pd(qq02,_mm_sub_pd(rinv02,velec));
438 felec = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
440 /* Update potential sum for this i atom from the interaction with this j atom. */
441 velecsum = _mm_add_pd(velecsum,velec);
445 /* Calculate temporary vectorial force */
446 tx = _mm_mul_pd(fscal,dx02);
447 ty = _mm_mul_pd(fscal,dy02);
448 tz = _mm_mul_pd(fscal,dz02);
450 /* Update vectorial force */
451 fix0 = _mm_add_pd(fix0,tx);
452 fiy0 = _mm_add_pd(fiy0,ty);
453 fiz0 = _mm_add_pd(fiz0,tz);
455 fjx2 = _mm_add_pd(fjx2,tx);
456 fjy2 = _mm_add_pd(fjy2,ty);
457 fjz2 = _mm_add_pd(fjz2,tz);
459 /**************************
460 * CALCULATE INTERACTIONS *
461 **************************/
463 r10 = _mm_mul_pd(rsq10,rinv10);
465 /* EWALD ELECTROSTATICS */
467 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
468 ewrt = _mm_mul_pd(r10,ewtabscale);
469 ewitab = _mm_cvttpd_epi32(ewrt);
470 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
471 ewitab = _mm_slli_epi32(ewitab,2);
472 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
473 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
474 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
475 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
476 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
477 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
478 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
479 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
480 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
481 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
483 /* Update potential sum for this i atom from the interaction with this j atom. */
484 velecsum = _mm_add_pd(velecsum,velec);
488 /* Calculate temporary vectorial force */
489 tx = _mm_mul_pd(fscal,dx10);
490 ty = _mm_mul_pd(fscal,dy10);
491 tz = _mm_mul_pd(fscal,dz10);
493 /* Update vectorial force */
494 fix1 = _mm_add_pd(fix1,tx);
495 fiy1 = _mm_add_pd(fiy1,ty);
496 fiz1 = _mm_add_pd(fiz1,tz);
498 fjx0 = _mm_add_pd(fjx0,tx);
499 fjy0 = _mm_add_pd(fjy0,ty);
500 fjz0 = _mm_add_pd(fjz0,tz);
502 /**************************
503 * CALCULATE INTERACTIONS *
504 **************************/
506 r11 = _mm_mul_pd(rsq11,rinv11);
508 /* EWALD ELECTROSTATICS */
510 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
511 ewrt = _mm_mul_pd(r11,ewtabscale);
512 ewitab = _mm_cvttpd_epi32(ewrt);
513 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
514 ewitab = _mm_slli_epi32(ewitab,2);
515 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
516 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
517 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
518 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
519 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
520 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
521 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
522 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
523 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
524 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
526 /* Update potential sum for this i atom from the interaction with this j atom. */
527 velecsum = _mm_add_pd(velecsum,velec);
531 /* Calculate temporary vectorial force */
532 tx = _mm_mul_pd(fscal,dx11);
533 ty = _mm_mul_pd(fscal,dy11);
534 tz = _mm_mul_pd(fscal,dz11);
536 /* Update vectorial force */
537 fix1 = _mm_add_pd(fix1,tx);
538 fiy1 = _mm_add_pd(fiy1,ty);
539 fiz1 = _mm_add_pd(fiz1,tz);
541 fjx1 = _mm_add_pd(fjx1,tx);
542 fjy1 = _mm_add_pd(fjy1,ty);
543 fjz1 = _mm_add_pd(fjz1,tz);
545 /**************************
546 * CALCULATE INTERACTIONS *
547 **************************/
549 r12 = _mm_mul_pd(rsq12,rinv12);
551 /* EWALD ELECTROSTATICS */
553 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
554 ewrt = _mm_mul_pd(r12,ewtabscale);
555 ewitab = _mm_cvttpd_epi32(ewrt);
556 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
557 ewitab = _mm_slli_epi32(ewitab,2);
558 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
559 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
560 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
561 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
562 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
563 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
564 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
565 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
566 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
567 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
569 /* Update potential sum for this i atom from the interaction with this j atom. */
570 velecsum = _mm_add_pd(velecsum,velec);
574 /* Calculate temporary vectorial force */
575 tx = _mm_mul_pd(fscal,dx12);
576 ty = _mm_mul_pd(fscal,dy12);
577 tz = _mm_mul_pd(fscal,dz12);
579 /* Update vectorial force */
580 fix1 = _mm_add_pd(fix1,tx);
581 fiy1 = _mm_add_pd(fiy1,ty);
582 fiz1 = _mm_add_pd(fiz1,tz);
584 fjx2 = _mm_add_pd(fjx2,tx);
585 fjy2 = _mm_add_pd(fjy2,ty);
586 fjz2 = _mm_add_pd(fjz2,tz);
588 /**************************
589 * CALCULATE INTERACTIONS *
590 **************************/
592 r20 = _mm_mul_pd(rsq20,rinv20);
594 /* EWALD ELECTROSTATICS */
596 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
597 ewrt = _mm_mul_pd(r20,ewtabscale);
598 ewitab = _mm_cvttpd_epi32(ewrt);
599 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
600 ewitab = _mm_slli_epi32(ewitab,2);
601 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
602 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
603 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
604 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
605 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
606 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
607 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
608 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
609 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
610 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
612 /* Update potential sum for this i atom from the interaction with this j atom. */
613 velecsum = _mm_add_pd(velecsum,velec);
617 /* Calculate temporary vectorial force */
618 tx = _mm_mul_pd(fscal,dx20);
619 ty = _mm_mul_pd(fscal,dy20);
620 tz = _mm_mul_pd(fscal,dz20);
622 /* Update vectorial force */
623 fix2 = _mm_add_pd(fix2,tx);
624 fiy2 = _mm_add_pd(fiy2,ty);
625 fiz2 = _mm_add_pd(fiz2,tz);
627 fjx0 = _mm_add_pd(fjx0,tx);
628 fjy0 = _mm_add_pd(fjy0,ty);
629 fjz0 = _mm_add_pd(fjz0,tz);
631 /**************************
632 * CALCULATE INTERACTIONS *
633 **************************/
635 r21 = _mm_mul_pd(rsq21,rinv21);
637 /* EWALD ELECTROSTATICS */
639 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
640 ewrt = _mm_mul_pd(r21,ewtabscale);
641 ewitab = _mm_cvttpd_epi32(ewrt);
642 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
643 ewitab = _mm_slli_epi32(ewitab,2);
644 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
645 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
646 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
647 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
648 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
649 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
650 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
651 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
652 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
653 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
655 /* Update potential sum for this i atom from the interaction with this j atom. */
656 velecsum = _mm_add_pd(velecsum,velec);
660 /* Calculate temporary vectorial force */
661 tx = _mm_mul_pd(fscal,dx21);
662 ty = _mm_mul_pd(fscal,dy21);
663 tz = _mm_mul_pd(fscal,dz21);
665 /* Update vectorial force */
666 fix2 = _mm_add_pd(fix2,tx);
667 fiy2 = _mm_add_pd(fiy2,ty);
668 fiz2 = _mm_add_pd(fiz2,tz);
670 fjx1 = _mm_add_pd(fjx1,tx);
671 fjy1 = _mm_add_pd(fjy1,ty);
672 fjz1 = _mm_add_pd(fjz1,tz);
674 /**************************
675 * CALCULATE INTERACTIONS *
676 **************************/
678 r22 = _mm_mul_pd(rsq22,rinv22);
680 /* EWALD ELECTROSTATICS */
682 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
683 ewrt = _mm_mul_pd(r22,ewtabscale);
684 ewitab = _mm_cvttpd_epi32(ewrt);
685 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
686 ewitab = _mm_slli_epi32(ewitab,2);
687 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
688 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
689 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
690 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
691 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
692 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
693 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
694 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
695 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
696 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
698 /* Update potential sum for this i atom from the interaction with this j atom. */
699 velecsum = _mm_add_pd(velecsum,velec);
703 /* Calculate temporary vectorial force */
704 tx = _mm_mul_pd(fscal,dx22);
705 ty = _mm_mul_pd(fscal,dy22);
706 tz = _mm_mul_pd(fscal,dz22);
708 /* Update vectorial force */
709 fix2 = _mm_add_pd(fix2,tx);
710 fiy2 = _mm_add_pd(fiy2,ty);
711 fiz2 = _mm_add_pd(fiz2,tz);
713 fjx2 = _mm_add_pd(fjx2,tx);
714 fjy2 = _mm_add_pd(fjy2,ty);
715 fjz2 = _mm_add_pd(fjz2,tz);
717 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
719 /* Inner loop uses 403 flops */
726 j_coord_offsetA = DIM*jnrA;
728 /* load j atom coordinates */
729 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
730 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
732 /* Calculate displacement vector */
733 dx00 = _mm_sub_pd(ix0,jx0);
734 dy00 = _mm_sub_pd(iy0,jy0);
735 dz00 = _mm_sub_pd(iz0,jz0);
736 dx01 = _mm_sub_pd(ix0,jx1);
737 dy01 = _mm_sub_pd(iy0,jy1);
738 dz01 = _mm_sub_pd(iz0,jz1);
739 dx02 = _mm_sub_pd(ix0,jx2);
740 dy02 = _mm_sub_pd(iy0,jy2);
741 dz02 = _mm_sub_pd(iz0,jz2);
742 dx10 = _mm_sub_pd(ix1,jx0);
743 dy10 = _mm_sub_pd(iy1,jy0);
744 dz10 = _mm_sub_pd(iz1,jz0);
745 dx11 = _mm_sub_pd(ix1,jx1);
746 dy11 = _mm_sub_pd(iy1,jy1);
747 dz11 = _mm_sub_pd(iz1,jz1);
748 dx12 = _mm_sub_pd(ix1,jx2);
749 dy12 = _mm_sub_pd(iy1,jy2);
750 dz12 = _mm_sub_pd(iz1,jz2);
751 dx20 = _mm_sub_pd(ix2,jx0);
752 dy20 = _mm_sub_pd(iy2,jy0);
753 dz20 = _mm_sub_pd(iz2,jz0);
754 dx21 = _mm_sub_pd(ix2,jx1);
755 dy21 = _mm_sub_pd(iy2,jy1);
756 dz21 = _mm_sub_pd(iz2,jz1);
757 dx22 = _mm_sub_pd(ix2,jx2);
758 dy22 = _mm_sub_pd(iy2,jy2);
759 dz22 = _mm_sub_pd(iz2,jz2);
761 /* Calculate squared distance and things based on it */
762 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
763 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
764 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
765 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
766 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
767 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
768 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
769 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
770 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
772 rinv00 = gmx_mm_invsqrt_pd(rsq00);
773 rinv01 = gmx_mm_invsqrt_pd(rsq01);
774 rinv02 = gmx_mm_invsqrt_pd(rsq02);
775 rinv10 = gmx_mm_invsqrt_pd(rsq10);
776 rinv11 = gmx_mm_invsqrt_pd(rsq11);
777 rinv12 = gmx_mm_invsqrt_pd(rsq12);
778 rinv20 = gmx_mm_invsqrt_pd(rsq20);
779 rinv21 = gmx_mm_invsqrt_pd(rsq21);
780 rinv22 = gmx_mm_invsqrt_pd(rsq22);
782 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
783 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
784 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
785 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
786 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
787 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
788 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
789 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
790 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
792 fjx0 = _mm_setzero_pd();
793 fjy0 = _mm_setzero_pd();
794 fjz0 = _mm_setzero_pd();
795 fjx1 = _mm_setzero_pd();
796 fjy1 = _mm_setzero_pd();
797 fjz1 = _mm_setzero_pd();
798 fjx2 = _mm_setzero_pd();
799 fjy2 = _mm_setzero_pd();
800 fjz2 = _mm_setzero_pd();
802 /**************************
803 * CALCULATE INTERACTIONS *
804 **************************/
806 r00 = _mm_mul_pd(rsq00,rinv00);
808 /* Calculate table index by multiplying r with table scale and truncate to integer */
809 rt = _mm_mul_pd(r00,vftabscale);
810 vfitab = _mm_cvttpd_epi32(rt);
811 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
812 vfitab = _mm_slli_epi32(vfitab,3);
814 /* EWALD ELECTROSTATICS */
816 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
817 ewrt = _mm_mul_pd(r00,ewtabscale);
818 ewitab = _mm_cvttpd_epi32(ewrt);
819 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
820 ewitab = _mm_slli_epi32(ewitab,2);
821 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
822 ewtabD = _mm_setzero_pd();
823 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
824 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
825 ewtabFn = _mm_setzero_pd();
826 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
827 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
828 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
829 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
830 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
832 /* CUBIC SPLINE TABLE DISPERSION */
833 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
834 F = _mm_setzero_pd();
835 GMX_MM_TRANSPOSE2_PD(Y,F);
836 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
837 H = _mm_setzero_pd();
838 GMX_MM_TRANSPOSE2_PD(G,H);
839 Heps = _mm_mul_pd(vfeps,H);
840 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
841 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
842 vvdw6 = _mm_mul_pd(c6_00,VV);
843 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
844 fvdw6 = _mm_mul_pd(c6_00,FF);
846 /* CUBIC SPLINE TABLE REPULSION */
847 vfitab = _mm_add_epi32(vfitab,ifour);
848 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
849 F = _mm_setzero_pd();
850 GMX_MM_TRANSPOSE2_PD(Y,F);
851 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
852 H = _mm_setzero_pd();
853 GMX_MM_TRANSPOSE2_PD(G,H);
854 Heps = _mm_mul_pd(vfeps,H);
855 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
856 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
857 vvdw12 = _mm_mul_pd(c12_00,VV);
858 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
859 fvdw12 = _mm_mul_pd(c12_00,FF);
860 vvdw = _mm_add_pd(vvdw12,vvdw6);
861 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
863 /* Update potential sum for this i atom from the interaction with this j atom. */
864 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
865 velecsum = _mm_add_pd(velecsum,velec);
866 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
867 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
869 fscal = _mm_add_pd(felec,fvdw);
871 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
873 /* Calculate temporary vectorial force */
874 tx = _mm_mul_pd(fscal,dx00);
875 ty = _mm_mul_pd(fscal,dy00);
876 tz = _mm_mul_pd(fscal,dz00);
878 /* Update vectorial force */
879 fix0 = _mm_add_pd(fix0,tx);
880 fiy0 = _mm_add_pd(fiy0,ty);
881 fiz0 = _mm_add_pd(fiz0,tz);
883 fjx0 = _mm_add_pd(fjx0,tx);
884 fjy0 = _mm_add_pd(fjy0,ty);
885 fjz0 = _mm_add_pd(fjz0,tz);
887 /**************************
888 * CALCULATE INTERACTIONS *
889 **************************/
891 r01 = _mm_mul_pd(rsq01,rinv01);
893 /* EWALD ELECTROSTATICS */
895 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
896 ewrt = _mm_mul_pd(r01,ewtabscale);
897 ewitab = _mm_cvttpd_epi32(ewrt);
898 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
899 ewitab = _mm_slli_epi32(ewitab,2);
900 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
901 ewtabD = _mm_setzero_pd();
902 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
903 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
904 ewtabFn = _mm_setzero_pd();
905 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
906 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
907 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
908 velec = _mm_mul_pd(qq01,_mm_sub_pd(rinv01,velec));
909 felec = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
911 /* Update potential sum for this i atom from the interaction with this j atom. */
912 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
913 velecsum = _mm_add_pd(velecsum,velec);
917 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
919 /* Calculate temporary vectorial force */
920 tx = _mm_mul_pd(fscal,dx01);
921 ty = _mm_mul_pd(fscal,dy01);
922 tz = _mm_mul_pd(fscal,dz01);
924 /* Update vectorial force */
925 fix0 = _mm_add_pd(fix0,tx);
926 fiy0 = _mm_add_pd(fiy0,ty);
927 fiz0 = _mm_add_pd(fiz0,tz);
929 fjx1 = _mm_add_pd(fjx1,tx);
930 fjy1 = _mm_add_pd(fjy1,ty);
931 fjz1 = _mm_add_pd(fjz1,tz);
933 /**************************
934 * CALCULATE INTERACTIONS *
935 **************************/
937 r02 = _mm_mul_pd(rsq02,rinv02);
939 /* EWALD ELECTROSTATICS */
941 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
942 ewrt = _mm_mul_pd(r02,ewtabscale);
943 ewitab = _mm_cvttpd_epi32(ewrt);
944 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
945 ewitab = _mm_slli_epi32(ewitab,2);
946 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
947 ewtabD = _mm_setzero_pd();
948 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
949 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
950 ewtabFn = _mm_setzero_pd();
951 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
952 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
953 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
954 velec = _mm_mul_pd(qq02,_mm_sub_pd(rinv02,velec));
955 felec = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
957 /* Update potential sum for this i atom from the interaction with this j atom. */
958 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
959 velecsum = _mm_add_pd(velecsum,velec);
963 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
965 /* Calculate temporary vectorial force */
966 tx = _mm_mul_pd(fscal,dx02);
967 ty = _mm_mul_pd(fscal,dy02);
968 tz = _mm_mul_pd(fscal,dz02);
970 /* Update vectorial force */
971 fix0 = _mm_add_pd(fix0,tx);
972 fiy0 = _mm_add_pd(fiy0,ty);
973 fiz0 = _mm_add_pd(fiz0,tz);
975 fjx2 = _mm_add_pd(fjx2,tx);
976 fjy2 = _mm_add_pd(fjy2,ty);
977 fjz2 = _mm_add_pd(fjz2,tz);
979 /**************************
980 * CALCULATE INTERACTIONS *
981 **************************/
983 r10 = _mm_mul_pd(rsq10,rinv10);
985 /* EWALD ELECTROSTATICS */
987 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
988 ewrt = _mm_mul_pd(r10,ewtabscale);
989 ewitab = _mm_cvttpd_epi32(ewrt);
990 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
991 ewitab = _mm_slli_epi32(ewitab,2);
992 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
993 ewtabD = _mm_setzero_pd();
994 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
995 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
996 ewtabFn = _mm_setzero_pd();
997 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
998 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
999 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1000 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
1001 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1003 /* Update potential sum for this i atom from the interaction with this j atom. */
1004 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1005 velecsum = _mm_add_pd(velecsum,velec);
1009 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1011 /* Calculate temporary vectorial force */
1012 tx = _mm_mul_pd(fscal,dx10);
1013 ty = _mm_mul_pd(fscal,dy10);
1014 tz = _mm_mul_pd(fscal,dz10);
1016 /* Update vectorial force */
1017 fix1 = _mm_add_pd(fix1,tx);
1018 fiy1 = _mm_add_pd(fiy1,ty);
1019 fiz1 = _mm_add_pd(fiz1,tz);
1021 fjx0 = _mm_add_pd(fjx0,tx);
1022 fjy0 = _mm_add_pd(fjy0,ty);
1023 fjz0 = _mm_add_pd(fjz0,tz);
1025 /**************************
1026 * CALCULATE INTERACTIONS *
1027 **************************/
1029 r11 = _mm_mul_pd(rsq11,rinv11);
1031 /* EWALD ELECTROSTATICS */
1033 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1034 ewrt = _mm_mul_pd(r11,ewtabscale);
1035 ewitab = _mm_cvttpd_epi32(ewrt);
1036 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1037 ewitab = _mm_slli_epi32(ewitab,2);
1038 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1039 ewtabD = _mm_setzero_pd();
1040 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1041 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1042 ewtabFn = _mm_setzero_pd();
1043 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1044 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1045 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1046 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
1047 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1049 /* Update potential sum for this i atom from the interaction with this j atom. */
1050 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1051 velecsum = _mm_add_pd(velecsum,velec);
1055 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1057 /* Calculate temporary vectorial force */
1058 tx = _mm_mul_pd(fscal,dx11);
1059 ty = _mm_mul_pd(fscal,dy11);
1060 tz = _mm_mul_pd(fscal,dz11);
1062 /* Update vectorial force */
1063 fix1 = _mm_add_pd(fix1,tx);
1064 fiy1 = _mm_add_pd(fiy1,ty);
1065 fiz1 = _mm_add_pd(fiz1,tz);
1067 fjx1 = _mm_add_pd(fjx1,tx);
1068 fjy1 = _mm_add_pd(fjy1,ty);
1069 fjz1 = _mm_add_pd(fjz1,tz);
1071 /**************************
1072 * CALCULATE INTERACTIONS *
1073 **************************/
1075 r12 = _mm_mul_pd(rsq12,rinv12);
1077 /* EWALD ELECTROSTATICS */
1079 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1080 ewrt = _mm_mul_pd(r12,ewtabscale);
1081 ewitab = _mm_cvttpd_epi32(ewrt);
1082 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1083 ewitab = _mm_slli_epi32(ewitab,2);
1084 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1085 ewtabD = _mm_setzero_pd();
1086 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1087 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1088 ewtabFn = _mm_setzero_pd();
1089 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1090 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1091 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1092 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
1093 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1095 /* Update potential sum for this i atom from the interaction with this j atom. */
1096 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1097 velecsum = _mm_add_pd(velecsum,velec);
1101 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1103 /* Calculate temporary vectorial force */
1104 tx = _mm_mul_pd(fscal,dx12);
1105 ty = _mm_mul_pd(fscal,dy12);
1106 tz = _mm_mul_pd(fscal,dz12);
1108 /* Update vectorial force */
1109 fix1 = _mm_add_pd(fix1,tx);
1110 fiy1 = _mm_add_pd(fiy1,ty);
1111 fiz1 = _mm_add_pd(fiz1,tz);
1113 fjx2 = _mm_add_pd(fjx2,tx);
1114 fjy2 = _mm_add_pd(fjy2,ty);
1115 fjz2 = _mm_add_pd(fjz2,tz);
1117 /**************************
1118 * CALCULATE INTERACTIONS *
1119 **************************/
1121 r20 = _mm_mul_pd(rsq20,rinv20);
1123 /* EWALD ELECTROSTATICS */
1125 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1126 ewrt = _mm_mul_pd(r20,ewtabscale);
1127 ewitab = _mm_cvttpd_epi32(ewrt);
1128 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1129 ewitab = _mm_slli_epi32(ewitab,2);
1130 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1131 ewtabD = _mm_setzero_pd();
1132 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1133 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1134 ewtabFn = _mm_setzero_pd();
1135 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1136 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1137 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1138 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
1139 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1141 /* Update potential sum for this i atom from the interaction with this j atom. */
1142 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1143 velecsum = _mm_add_pd(velecsum,velec);
1147 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1149 /* Calculate temporary vectorial force */
1150 tx = _mm_mul_pd(fscal,dx20);
1151 ty = _mm_mul_pd(fscal,dy20);
1152 tz = _mm_mul_pd(fscal,dz20);
1154 /* Update vectorial force */
1155 fix2 = _mm_add_pd(fix2,tx);
1156 fiy2 = _mm_add_pd(fiy2,ty);
1157 fiz2 = _mm_add_pd(fiz2,tz);
1159 fjx0 = _mm_add_pd(fjx0,tx);
1160 fjy0 = _mm_add_pd(fjy0,ty);
1161 fjz0 = _mm_add_pd(fjz0,tz);
1163 /**************************
1164 * CALCULATE INTERACTIONS *
1165 **************************/
1167 r21 = _mm_mul_pd(rsq21,rinv21);
1169 /* EWALD ELECTROSTATICS */
1171 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1172 ewrt = _mm_mul_pd(r21,ewtabscale);
1173 ewitab = _mm_cvttpd_epi32(ewrt);
1174 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1175 ewitab = _mm_slli_epi32(ewitab,2);
1176 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1177 ewtabD = _mm_setzero_pd();
1178 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1179 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1180 ewtabFn = _mm_setzero_pd();
1181 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1182 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1183 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1184 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
1185 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1187 /* Update potential sum for this i atom from the interaction with this j atom. */
1188 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1189 velecsum = _mm_add_pd(velecsum,velec);
1193 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1195 /* Calculate temporary vectorial force */
1196 tx = _mm_mul_pd(fscal,dx21);
1197 ty = _mm_mul_pd(fscal,dy21);
1198 tz = _mm_mul_pd(fscal,dz21);
1200 /* Update vectorial force */
1201 fix2 = _mm_add_pd(fix2,tx);
1202 fiy2 = _mm_add_pd(fiy2,ty);
1203 fiz2 = _mm_add_pd(fiz2,tz);
1205 fjx1 = _mm_add_pd(fjx1,tx);
1206 fjy1 = _mm_add_pd(fjy1,ty);
1207 fjz1 = _mm_add_pd(fjz1,tz);
1209 /**************************
1210 * CALCULATE INTERACTIONS *
1211 **************************/
1213 r22 = _mm_mul_pd(rsq22,rinv22);
1215 /* EWALD ELECTROSTATICS */
1217 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1218 ewrt = _mm_mul_pd(r22,ewtabscale);
1219 ewitab = _mm_cvttpd_epi32(ewrt);
1220 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1221 ewitab = _mm_slli_epi32(ewitab,2);
1222 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1223 ewtabD = _mm_setzero_pd();
1224 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1225 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1226 ewtabFn = _mm_setzero_pd();
1227 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1228 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1229 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1230 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
1231 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1233 /* Update potential sum for this i atom from the interaction with this j atom. */
1234 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1235 velecsum = _mm_add_pd(velecsum,velec);
1239 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1241 /* Calculate temporary vectorial force */
1242 tx = _mm_mul_pd(fscal,dx22);
1243 ty = _mm_mul_pd(fscal,dy22);
1244 tz = _mm_mul_pd(fscal,dz22);
1246 /* Update vectorial force */
1247 fix2 = _mm_add_pd(fix2,tx);
1248 fiy2 = _mm_add_pd(fiy2,ty);
1249 fiz2 = _mm_add_pd(fiz2,tz);
1251 fjx2 = _mm_add_pd(fjx2,tx);
1252 fjy2 = _mm_add_pd(fjy2,ty);
1253 fjz2 = _mm_add_pd(fjz2,tz);
1255 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1257 /* Inner loop uses 403 flops */
1260 /* End of innermost loop */
1262 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1263 f+i_coord_offset,fshift+i_shift_offset);
1266 /* Update potential energies */
1267 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1268 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1270 /* Increment number of inner iterations */
1271 inneriter += j_index_end - j_index_start;
1273 /* Outer loop uses 20 flops */
1276 /* Increment number of outer iterations */
1279 /* Update outer/inner flops */
1281 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*403);
1284 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3W3_F_sse2_double
1285 * Electrostatics interaction: Ewald
1286 * VdW interaction: CubicSplineTable
1287 * Geometry: Water3-Water3
1288 * Calculate force/pot: Force
1291 nb_kernel_ElecEw_VdwCSTab_GeomW3W3_F_sse2_double
1292 (t_nblist * gmx_restrict nlist,
1293 rvec * gmx_restrict xx,
1294 rvec * gmx_restrict ff,
1295 t_forcerec * gmx_restrict fr,
1296 t_mdatoms * gmx_restrict mdatoms,
1297 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1298 t_nrnb * gmx_restrict nrnb)
1300 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1301 * just 0 for non-waters.
1302 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1303 * jnr indices corresponding to data put in the four positions in the SIMD register.
1305 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1306 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1308 int j_coord_offsetA,j_coord_offsetB;
1309 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1310 real rcutoff_scalar;
1311 real *shiftvec,*fshift,*x,*f;
1312 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1314 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1316 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1318 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1319 int vdwjidx0A,vdwjidx0B;
1320 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1321 int vdwjidx1A,vdwjidx1B;
1322 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1323 int vdwjidx2A,vdwjidx2B;
1324 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1325 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1326 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1327 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1328 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1329 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1330 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1331 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1332 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1333 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1334 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1337 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1340 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1341 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1343 __m128i ifour = _mm_set1_epi32(4);
1344 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1347 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1349 __m128d dummy_mask,cutoff_mask;
1350 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1351 __m128d one = _mm_set1_pd(1.0);
1352 __m128d two = _mm_set1_pd(2.0);
1358 jindex = nlist->jindex;
1360 shiftidx = nlist->shift;
1362 shiftvec = fr->shift_vec[0];
1363 fshift = fr->fshift[0];
1364 facel = _mm_set1_pd(fr->epsfac);
1365 charge = mdatoms->chargeA;
1366 nvdwtype = fr->ntype;
1367 vdwparam = fr->nbfp;
1368 vdwtype = mdatoms->typeA;
1370 vftab = kernel_data->table_vdw->data;
1371 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
1373 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
1374 ewtab = fr->ic->tabq_coul_F;
1375 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
1376 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1378 /* Setup water-specific parameters */
1379 inr = nlist->iinr[0];
1380 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1381 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1382 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1383 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1385 jq0 = _mm_set1_pd(charge[inr+0]);
1386 jq1 = _mm_set1_pd(charge[inr+1]);
1387 jq2 = _mm_set1_pd(charge[inr+2]);
1388 vdwjidx0A = 2*vdwtype[inr+0];
1389 qq00 = _mm_mul_pd(iq0,jq0);
1390 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1391 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1392 qq01 = _mm_mul_pd(iq0,jq1);
1393 qq02 = _mm_mul_pd(iq0,jq2);
1394 qq10 = _mm_mul_pd(iq1,jq0);
1395 qq11 = _mm_mul_pd(iq1,jq1);
1396 qq12 = _mm_mul_pd(iq1,jq2);
1397 qq20 = _mm_mul_pd(iq2,jq0);
1398 qq21 = _mm_mul_pd(iq2,jq1);
1399 qq22 = _mm_mul_pd(iq2,jq2);
1401 /* Avoid stupid compiler warnings */
1403 j_coord_offsetA = 0;
1404 j_coord_offsetB = 0;
1409 /* Start outer loop over neighborlists */
1410 for(iidx=0; iidx<nri; iidx++)
1412 /* Load shift vector for this list */
1413 i_shift_offset = DIM*shiftidx[iidx];
1415 /* Load limits for loop over neighbors */
1416 j_index_start = jindex[iidx];
1417 j_index_end = jindex[iidx+1];
1419 /* Get outer coordinate index */
1421 i_coord_offset = DIM*inr;
1423 /* Load i particle coords and add shift vector */
1424 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1425 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1427 fix0 = _mm_setzero_pd();
1428 fiy0 = _mm_setzero_pd();
1429 fiz0 = _mm_setzero_pd();
1430 fix1 = _mm_setzero_pd();
1431 fiy1 = _mm_setzero_pd();
1432 fiz1 = _mm_setzero_pd();
1433 fix2 = _mm_setzero_pd();
1434 fiy2 = _mm_setzero_pd();
1435 fiz2 = _mm_setzero_pd();
1437 /* Start inner kernel loop */
1438 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1441 /* Get j neighbor index, and coordinate index */
1443 jnrB = jjnr[jidx+1];
1444 j_coord_offsetA = DIM*jnrA;
1445 j_coord_offsetB = DIM*jnrB;
1447 /* load j atom coordinates */
1448 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1449 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1451 /* Calculate displacement vector */
1452 dx00 = _mm_sub_pd(ix0,jx0);
1453 dy00 = _mm_sub_pd(iy0,jy0);
1454 dz00 = _mm_sub_pd(iz0,jz0);
1455 dx01 = _mm_sub_pd(ix0,jx1);
1456 dy01 = _mm_sub_pd(iy0,jy1);
1457 dz01 = _mm_sub_pd(iz0,jz1);
1458 dx02 = _mm_sub_pd(ix0,jx2);
1459 dy02 = _mm_sub_pd(iy0,jy2);
1460 dz02 = _mm_sub_pd(iz0,jz2);
1461 dx10 = _mm_sub_pd(ix1,jx0);
1462 dy10 = _mm_sub_pd(iy1,jy0);
1463 dz10 = _mm_sub_pd(iz1,jz0);
1464 dx11 = _mm_sub_pd(ix1,jx1);
1465 dy11 = _mm_sub_pd(iy1,jy1);
1466 dz11 = _mm_sub_pd(iz1,jz1);
1467 dx12 = _mm_sub_pd(ix1,jx2);
1468 dy12 = _mm_sub_pd(iy1,jy2);
1469 dz12 = _mm_sub_pd(iz1,jz2);
1470 dx20 = _mm_sub_pd(ix2,jx0);
1471 dy20 = _mm_sub_pd(iy2,jy0);
1472 dz20 = _mm_sub_pd(iz2,jz0);
1473 dx21 = _mm_sub_pd(ix2,jx1);
1474 dy21 = _mm_sub_pd(iy2,jy1);
1475 dz21 = _mm_sub_pd(iz2,jz1);
1476 dx22 = _mm_sub_pd(ix2,jx2);
1477 dy22 = _mm_sub_pd(iy2,jy2);
1478 dz22 = _mm_sub_pd(iz2,jz2);
1480 /* Calculate squared distance and things based on it */
1481 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1482 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1483 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1484 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1485 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1486 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1487 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1488 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1489 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1491 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1492 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1493 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1494 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1495 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1496 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1497 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1498 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1499 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1501 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1502 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1503 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1504 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1505 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1506 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1507 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1508 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1509 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1511 fjx0 = _mm_setzero_pd();
1512 fjy0 = _mm_setzero_pd();
1513 fjz0 = _mm_setzero_pd();
1514 fjx1 = _mm_setzero_pd();
1515 fjy1 = _mm_setzero_pd();
1516 fjz1 = _mm_setzero_pd();
1517 fjx2 = _mm_setzero_pd();
1518 fjy2 = _mm_setzero_pd();
1519 fjz2 = _mm_setzero_pd();
1521 /**************************
1522 * CALCULATE INTERACTIONS *
1523 **************************/
1525 r00 = _mm_mul_pd(rsq00,rinv00);
1527 /* Calculate table index by multiplying r with table scale and truncate to integer */
1528 rt = _mm_mul_pd(r00,vftabscale);
1529 vfitab = _mm_cvttpd_epi32(rt);
1530 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1531 vfitab = _mm_slli_epi32(vfitab,3);
1533 /* EWALD ELECTROSTATICS */
1535 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1536 ewrt = _mm_mul_pd(r00,ewtabscale);
1537 ewitab = _mm_cvttpd_epi32(ewrt);
1538 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1539 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1541 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1542 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1544 /* CUBIC SPLINE TABLE DISPERSION */
1545 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1546 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1547 GMX_MM_TRANSPOSE2_PD(Y,F);
1548 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1549 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1550 GMX_MM_TRANSPOSE2_PD(G,H);
1551 Heps = _mm_mul_pd(vfeps,H);
1552 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1553 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1554 fvdw6 = _mm_mul_pd(c6_00,FF);
1556 /* CUBIC SPLINE TABLE REPULSION */
1557 vfitab = _mm_add_epi32(vfitab,ifour);
1558 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1559 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1560 GMX_MM_TRANSPOSE2_PD(Y,F);
1561 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1562 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1563 GMX_MM_TRANSPOSE2_PD(G,H);
1564 Heps = _mm_mul_pd(vfeps,H);
1565 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1566 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1567 fvdw12 = _mm_mul_pd(c12_00,FF);
1568 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1570 fscal = _mm_add_pd(felec,fvdw);
1572 /* Calculate temporary vectorial force */
1573 tx = _mm_mul_pd(fscal,dx00);
1574 ty = _mm_mul_pd(fscal,dy00);
1575 tz = _mm_mul_pd(fscal,dz00);
1577 /* Update vectorial force */
1578 fix0 = _mm_add_pd(fix0,tx);
1579 fiy0 = _mm_add_pd(fiy0,ty);
1580 fiz0 = _mm_add_pd(fiz0,tz);
1582 fjx0 = _mm_add_pd(fjx0,tx);
1583 fjy0 = _mm_add_pd(fjy0,ty);
1584 fjz0 = _mm_add_pd(fjz0,tz);
1586 /**************************
1587 * CALCULATE INTERACTIONS *
1588 **************************/
1590 r01 = _mm_mul_pd(rsq01,rinv01);
1592 /* EWALD ELECTROSTATICS */
1594 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1595 ewrt = _mm_mul_pd(r01,ewtabscale);
1596 ewitab = _mm_cvttpd_epi32(ewrt);
1597 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1598 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1600 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1601 felec = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
1605 /* Calculate temporary vectorial force */
1606 tx = _mm_mul_pd(fscal,dx01);
1607 ty = _mm_mul_pd(fscal,dy01);
1608 tz = _mm_mul_pd(fscal,dz01);
1610 /* Update vectorial force */
1611 fix0 = _mm_add_pd(fix0,tx);
1612 fiy0 = _mm_add_pd(fiy0,ty);
1613 fiz0 = _mm_add_pd(fiz0,tz);
1615 fjx1 = _mm_add_pd(fjx1,tx);
1616 fjy1 = _mm_add_pd(fjy1,ty);
1617 fjz1 = _mm_add_pd(fjz1,tz);
1619 /**************************
1620 * CALCULATE INTERACTIONS *
1621 **************************/
1623 r02 = _mm_mul_pd(rsq02,rinv02);
1625 /* EWALD ELECTROSTATICS */
1627 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1628 ewrt = _mm_mul_pd(r02,ewtabscale);
1629 ewitab = _mm_cvttpd_epi32(ewrt);
1630 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1631 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1633 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1634 felec = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
1638 /* Calculate temporary vectorial force */
1639 tx = _mm_mul_pd(fscal,dx02);
1640 ty = _mm_mul_pd(fscal,dy02);
1641 tz = _mm_mul_pd(fscal,dz02);
1643 /* Update vectorial force */
1644 fix0 = _mm_add_pd(fix0,tx);
1645 fiy0 = _mm_add_pd(fiy0,ty);
1646 fiz0 = _mm_add_pd(fiz0,tz);
1648 fjx2 = _mm_add_pd(fjx2,tx);
1649 fjy2 = _mm_add_pd(fjy2,ty);
1650 fjz2 = _mm_add_pd(fjz2,tz);
1652 /**************************
1653 * CALCULATE INTERACTIONS *
1654 **************************/
1656 r10 = _mm_mul_pd(rsq10,rinv10);
1658 /* EWALD ELECTROSTATICS */
1660 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1661 ewrt = _mm_mul_pd(r10,ewtabscale);
1662 ewitab = _mm_cvttpd_epi32(ewrt);
1663 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1664 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1666 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1667 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1671 /* Calculate temporary vectorial force */
1672 tx = _mm_mul_pd(fscal,dx10);
1673 ty = _mm_mul_pd(fscal,dy10);
1674 tz = _mm_mul_pd(fscal,dz10);
1676 /* Update vectorial force */
1677 fix1 = _mm_add_pd(fix1,tx);
1678 fiy1 = _mm_add_pd(fiy1,ty);
1679 fiz1 = _mm_add_pd(fiz1,tz);
1681 fjx0 = _mm_add_pd(fjx0,tx);
1682 fjy0 = _mm_add_pd(fjy0,ty);
1683 fjz0 = _mm_add_pd(fjz0,tz);
1685 /**************************
1686 * CALCULATE INTERACTIONS *
1687 **************************/
1689 r11 = _mm_mul_pd(rsq11,rinv11);
1691 /* EWALD ELECTROSTATICS */
1693 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1694 ewrt = _mm_mul_pd(r11,ewtabscale);
1695 ewitab = _mm_cvttpd_epi32(ewrt);
1696 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1697 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1699 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1700 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1704 /* Calculate temporary vectorial force */
1705 tx = _mm_mul_pd(fscal,dx11);
1706 ty = _mm_mul_pd(fscal,dy11);
1707 tz = _mm_mul_pd(fscal,dz11);
1709 /* Update vectorial force */
1710 fix1 = _mm_add_pd(fix1,tx);
1711 fiy1 = _mm_add_pd(fiy1,ty);
1712 fiz1 = _mm_add_pd(fiz1,tz);
1714 fjx1 = _mm_add_pd(fjx1,tx);
1715 fjy1 = _mm_add_pd(fjy1,ty);
1716 fjz1 = _mm_add_pd(fjz1,tz);
1718 /**************************
1719 * CALCULATE INTERACTIONS *
1720 **************************/
1722 r12 = _mm_mul_pd(rsq12,rinv12);
1724 /* EWALD ELECTROSTATICS */
1726 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1727 ewrt = _mm_mul_pd(r12,ewtabscale);
1728 ewitab = _mm_cvttpd_epi32(ewrt);
1729 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1730 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1732 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1733 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1737 /* Calculate temporary vectorial force */
1738 tx = _mm_mul_pd(fscal,dx12);
1739 ty = _mm_mul_pd(fscal,dy12);
1740 tz = _mm_mul_pd(fscal,dz12);
1742 /* Update vectorial force */
1743 fix1 = _mm_add_pd(fix1,tx);
1744 fiy1 = _mm_add_pd(fiy1,ty);
1745 fiz1 = _mm_add_pd(fiz1,tz);
1747 fjx2 = _mm_add_pd(fjx2,tx);
1748 fjy2 = _mm_add_pd(fjy2,ty);
1749 fjz2 = _mm_add_pd(fjz2,tz);
1751 /**************************
1752 * CALCULATE INTERACTIONS *
1753 **************************/
1755 r20 = _mm_mul_pd(rsq20,rinv20);
1757 /* EWALD ELECTROSTATICS */
1759 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1760 ewrt = _mm_mul_pd(r20,ewtabscale);
1761 ewitab = _mm_cvttpd_epi32(ewrt);
1762 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1763 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1765 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1766 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1770 /* Calculate temporary vectorial force */
1771 tx = _mm_mul_pd(fscal,dx20);
1772 ty = _mm_mul_pd(fscal,dy20);
1773 tz = _mm_mul_pd(fscal,dz20);
1775 /* Update vectorial force */
1776 fix2 = _mm_add_pd(fix2,tx);
1777 fiy2 = _mm_add_pd(fiy2,ty);
1778 fiz2 = _mm_add_pd(fiz2,tz);
1780 fjx0 = _mm_add_pd(fjx0,tx);
1781 fjy0 = _mm_add_pd(fjy0,ty);
1782 fjz0 = _mm_add_pd(fjz0,tz);
1784 /**************************
1785 * CALCULATE INTERACTIONS *
1786 **************************/
1788 r21 = _mm_mul_pd(rsq21,rinv21);
1790 /* EWALD ELECTROSTATICS */
1792 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1793 ewrt = _mm_mul_pd(r21,ewtabscale);
1794 ewitab = _mm_cvttpd_epi32(ewrt);
1795 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1796 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1798 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1799 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1803 /* Calculate temporary vectorial force */
1804 tx = _mm_mul_pd(fscal,dx21);
1805 ty = _mm_mul_pd(fscal,dy21);
1806 tz = _mm_mul_pd(fscal,dz21);
1808 /* Update vectorial force */
1809 fix2 = _mm_add_pd(fix2,tx);
1810 fiy2 = _mm_add_pd(fiy2,ty);
1811 fiz2 = _mm_add_pd(fiz2,tz);
1813 fjx1 = _mm_add_pd(fjx1,tx);
1814 fjy1 = _mm_add_pd(fjy1,ty);
1815 fjz1 = _mm_add_pd(fjz1,tz);
1817 /**************************
1818 * CALCULATE INTERACTIONS *
1819 **************************/
1821 r22 = _mm_mul_pd(rsq22,rinv22);
1823 /* EWALD ELECTROSTATICS */
1825 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1826 ewrt = _mm_mul_pd(r22,ewtabscale);
1827 ewitab = _mm_cvttpd_epi32(ewrt);
1828 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1829 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1831 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1832 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1836 /* Calculate temporary vectorial force */
1837 tx = _mm_mul_pd(fscal,dx22);
1838 ty = _mm_mul_pd(fscal,dy22);
1839 tz = _mm_mul_pd(fscal,dz22);
1841 /* Update vectorial force */
1842 fix2 = _mm_add_pd(fix2,tx);
1843 fiy2 = _mm_add_pd(fiy2,ty);
1844 fiz2 = _mm_add_pd(fiz2,tz);
1846 fjx2 = _mm_add_pd(fjx2,tx);
1847 fjy2 = _mm_add_pd(fjy2,ty);
1848 fjz2 = _mm_add_pd(fjz2,tz);
1850 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1852 /* Inner loop uses 350 flops */
1855 if(jidx<j_index_end)
1859 j_coord_offsetA = DIM*jnrA;
1861 /* load j atom coordinates */
1862 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1863 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1865 /* Calculate displacement vector */
1866 dx00 = _mm_sub_pd(ix0,jx0);
1867 dy00 = _mm_sub_pd(iy0,jy0);
1868 dz00 = _mm_sub_pd(iz0,jz0);
1869 dx01 = _mm_sub_pd(ix0,jx1);
1870 dy01 = _mm_sub_pd(iy0,jy1);
1871 dz01 = _mm_sub_pd(iz0,jz1);
1872 dx02 = _mm_sub_pd(ix0,jx2);
1873 dy02 = _mm_sub_pd(iy0,jy2);
1874 dz02 = _mm_sub_pd(iz0,jz2);
1875 dx10 = _mm_sub_pd(ix1,jx0);
1876 dy10 = _mm_sub_pd(iy1,jy0);
1877 dz10 = _mm_sub_pd(iz1,jz0);
1878 dx11 = _mm_sub_pd(ix1,jx1);
1879 dy11 = _mm_sub_pd(iy1,jy1);
1880 dz11 = _mm_sub_pd(iz1,jz1);
1881 dx12 = _mm_sub_pd(ix1,jx2);
1882 dy12 = _mm_sub_pd(iy1,jy2);
1883 dz12 = _mm_sub_pd(iz1,jz2);
1884 dx20 = _mm_sub_pd(ix2,jx0);
1885 dy20 = _mm_sub_pd(iy2,jy0);
1886 dz20 = _mm_sub_pd(iz2,jz0);
1887 dx21 = _mm_sub_pd(ix2,jx1);
1888 dy21 = _mm_sub_pd(iy2,jy1);
1889 dz21 = _mm_sub_pd(iz2,jz1);
1890 dx22 = _mm_sub_pd(ix2,jx2);
1891 dy22 = _mm_sub_pd(iy2,jy2);
1892 dz22 = _mm_sub_pd(iz2,jz2);
1894 /* Calculate squared distance and things based on it */
1895 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1896 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1897 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1898 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1899 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1900 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1901 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1902 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1903 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1905 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1906 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1907 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1908 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1909 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1910 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1911 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1912 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1913 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1915 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1916 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1917 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1918 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1919 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1920 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1921 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1922 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1923 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1925 fjx0 = _mm_setzero_pd();
1926 fjy0 = _mm_setzero_pd();
1927 fjz0 = _mm_setzero_pd();
1928 fjx1 = _mm_setzero_pd();
1929 fjy1 = _mm_setzero_pd();
1930 fjz1 = _mm_setzero_pd();
1931 fjx2 = _mm_setzero_pd();
1932 fjy2 = _mm_setzero_pd();
1933 fjz2 = _mm_setzero_pd();
1935 /**************************
1936 * CALCULATE INTERACTIONS *
1937 **************************/
1939 r00 = _mm_mul_pd(rsq00,rinv00);
1941 /* Calculate table index by multiplying r with table scale and truncate to integer */
1942 rt = _mm_mul_pd(r00,vftabscale);
1943 vfitab = _mm_cvttpd_epi32(rt);
1944 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1945 vfitab = _mm_slli_epi32(vfitab,3);
1947 /* EWALD ELECTROSTATICS */
1949 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1950 ewrt = _mm_mul_pd(r00,ewtabscale);
1951 ewitab = _mm_cvttpd_epi32(ewrt);
1952 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1953 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1954 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1955 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1957 /* CUBIC SPLINE TABLE DISPERSION */
1958 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1959 F = _mm_setzero_pd();
1960 GMX_MM_TRANSPOSE2_PD(Y,F);
1961 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1962 H = _mm_setzero_pd();
1963 GMX_MM_TRANSPOSE2_PD(G,H);
1964 Heps = _mm_mul_pd(vfeps,H);
1965 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1966 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1967 fvdw6 = _mm_mul_pd(c6_00,FF);
1969 /* CUBIC SPLINE TABLE REPULSION */
1970 vfitab = _mm_add_epi32(vfitab,ifour);
1971 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1972 F = _mm_setzero_pd();
1973 GMX_MM_TRANSPOSE2_PD(Y,F);
1974 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1975 H = _mm_setzero_pd();
1976 GMX_MM_TRANSPOSE2_PD(G,H);
1977 Heps = _mm_mul_pd(vfeps,H);
1978 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1979 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1980 fvdw12 = _mm_mul_pd(c12_00,FF);
1981 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1983 fscal = _mm_add_pd(felec,fvdw);
1985 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1987 /* Calculate temporary vectorial force */
1988 tx = _mm_mul_pd(fscal,dx00);
1989 ty = _mm_mul_pd(fscal,dy00);
1990 tz = _mm_mul_pd(fscal,dz00);
1992 /* Update vectorial force */
1993 fix0 = _mm_add_pd(fix0,tx);
1994 fiy0 = _mm_add_pd(fiy0,ty);
1995 fiz0 = _mm_add_pd(fiz0,tz);
1997 fjx0 = _mm_add_pd(fjx0,tx);
1998 fjy0 = _mm_add_pd(fjy0,ty);
1999 fjz0 = _mm_add_pd(fjz0,tz);
2001 /**************************
2002 * CALCULATE INTERACTIONS *
2003 **************************/
2005 r01 = _mm_mul_pd(rsq01,rinv01);
2007 /* EWALD ELECTROSTATICS */
2009 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2010 ewrt = _mm_mul_pd(r01,ewtabscale);
2011 ewitab = _mm_cvttpd_epi32(ewrt);
2012 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2013 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2014 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2015 felec = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
2019 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2021 /* Calculate temporary vectorial force */
2022 tx = _mm_mul_pd(fscal,dx01);
2023 ty = _mm_mul_pd(fscal,dy01);
2024 tz = _mm_mul_pd(fscal,dz01);
2026 /* Update vectorial force */
2027 fix0 = _mm_add_pd(fix0,tx);
2028 fiy0 = _mm_add_pd(fiy0,ty);
2029 fiz0 = _mm_add_pd(fiz0,tz);
2031 fjx1 = _mm_add_pd(fjx1,tx);
2032 fjy1 = _mm_add_pd(fjy1,ty);
2033 fjz1 = _mm_add_pd(fjz1,tz);
2035 /**************************
2036 * CALCULATE INTERACTIONS *
2037 **************************/
2039 r02 = _mm_mul_pd(rsq02,rinv02);
2041 /* EWALD ELECTROSTATICS */
2043 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2044 ewrt = _mm_mul_pd(r02,ewtabscale);
2045 ewitab = _mm_cvttpd_epi32(ewrt);
2046 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2047 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2048 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2049 felec = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
2053 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2055 /* Calculate temporary vectorial force */
2056 tx = _mm_mul_pd(fscal,dx02);
2057 ty = _mm_mul_pd(fscal,dy02);
2058 tz = _mm_mul_pd(fscal,dz02);
2060 /* Update vectorial force */
2061 fix0 = _mm_add_pd(fix0,tx);
2062 fiy0 = _mm_add_pd(fiy0,ty);
2063 fiz0 = _mm_add_pd(fiz0,tz);
2065 fjx2 = _mm_add_pd(fjx2,tx);
2066 fjy2 = _mm_add_pd(fjy2,ty);
2067 fjz2 = _mm_add_pd(fjz2,tz);
2069 /**************************
2070 * CALCULATE INTERACTIONS *
2071 **************************/
2073 r10 = _mm_mul_pd(rsq10,rinv10);
2075 /* EWALD ELECTROSTATICS */
2077 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2078 ewrt = _mm_mul_pd(r10,ewtabscale);
2079 ewitab = _mm_cvttpd_epi32(ewrt);
2080 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2081 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2082 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2083 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
2087 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2089 /* Calculate temporary vectorial force */
2090 tx = _mm_mul_pd(fscal,dx10);
2091 ty = _mm_mul_pd(fscal,dy10);
2092 tz = _mm_mul_pd(fscal,dz10);
2094 /* Update vectorial force */
2095 fix1 = _mm_add_pd(fix1,tx);
2096 fiy1 = _mm_add_pd(fiy1,ty);
2097 fiz1 = _mm_add_pd(fiz1,tz);
2099 fjx0 = _mm_add_pd(fjx0,tx);
2100 fjy0 = _mm_add_pd(fjy0,ty);
2101 fjz0 = _mm_add_pd(fjz0,tz);
2103 /**************************
2104 * CALCULATE INTERACTIONS *
2105 **************************/
2107 r11 = _mm_mul_pd(rsq11,rinv11);
2109 /* EWALD ELECTROSTATICS */
2111 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2112 ewrt = _mm_mul_pd(r11,ewtabscale);
2113 ewitab = _mm_cvttpd_epi32(ewrt);
2114 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2115 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2116 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2117 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
2121 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2123 /* Calculate temporary vectorial force */
2124 tx = _mm_mul_pd(fscal,dx11);
2125 ty = _mm_mul_pd(fscal,dy11);
2126 tz = _mm_mul_pd(fscal,dz11);
2128 /* Update vectorial force */
2129 fix1 = _mm_add_pd(fix1,tx);
2130 fiy1 = _mm_add_pd(fiy1,ty);
2131 fiz1 = _mm_add_pd(fiz1,tz);
2133 fjx1 = _mm_add_pd(fjx1,tx);
2134 fjy1 = _mm_add_pd(fjy1,ty);
2135 fjz1 = _mm_add_pd(fjz1,tz);
2137 /**************************
2138 * CALCULATE INTERACTIONS *
2139 **************************/
2141 r12 = _mm_mul_pd(rsq12,rinv12);
2143 /* EWALD ELECTROSTATICS */
2145 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2146 ewrt = _mm_mul_pd(r12,ewtabscale);
2147 ewitab = _mm_cvttpd_epi32(ewrt);
2148 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2149 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2150 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2151 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2155 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2157 /* Calculate temporary vectorial force */
2158 tx = _mm_mul_pd(fscal,dx12);
2159 ty = _mm_mul_pd(fscal,dy12);
2160 tz = _mm_mul_pd(fscal,dz12);
2162 /* Update vectorial force */
2163 fix1 = _mm_add_pd(fix1,tx);
2164 fiy1 = _mm_add_pd(fiy1,ty);
2165 fiz1 = _mm_add_pd(fiz1,tz);
2167 fjx2 = _mm_add_pd(fjx2,tx);
2168 fjy2 = _mm_add_pd(fjy2,ty);
2169 fjz2 = _mm_add_pd(fjz2,tz);
2171 /**************************
2172 * CALCULATE INTERACTIONS *
2173 **************************/
2175 r20 = _mm_mul_pd(rsq20,rinv20);
2177 /* EWALD ELECTROSTATICS */
2179 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2180 ewrt = _mm_mul_pd(r20,ewtabscale);
2181 ewitab = _mm_cvttpd_epi32(ewrt);
2182 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2183 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2184 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2185 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
2189 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2191 /* Calculate temporary vectorial force */
2192 tx = _mm_mul_pd(fscal,dx20);
2193 ty = _mm_mul_pd(fscal,dy20);
2194 tz = _mm_mul_pd(fscal,dz20);
2196 /* Update vectorial force */
2197 fix2 = _mm_add_pd(fix2,tx);
2198 fiy2 = _mm_add_pd(fiy2,ty);
2199 fiz2 = _mm_add_pd(fiz2,tz);
2201 fjx0 = _mm_add_pd(fjx0,tx);
2202 fjy0 = _mm_add_pd(fjy0,ty);
2203 fjz0 = _mm_add_pd(fjz0,tz);
2205 /**************************
2206 * CALCULATE INTERACTIONS *
2207 **************************/
2209 r21 = _mm_mul_pd(rsq21,rinv21);
2211 /* EWALD ELECTROSTATICS */
2213 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2214 ewrt = _mm_mul_pd(r21,ewtabscale);
2215 ewitab = _mm_cvttpd_epi32(ewrt);
2216 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2217 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2218 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2219 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2223 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2225 /* Calculate temporary vectorial force */
2226 tx = _mm_mul_pd(fscal,dx21);
2227 ty = _mm_mul_pd(fscal,dy21);
2228 tz = _mm_mul_pd(fscal,dz21);
2230 /* Update vectorial force */
2231 fix2 = _mm_add_pd(fix2,tx);
2232 fiy2 = _mm_add_pd(fiy2,ty);
2233 fiz2 = _mm_add_pd(fiz2,tz);
2235 fjx1 = _mm_add_pd(fjx1,tx);
2236 fjy1 = _mm_add_pd(fjy1,ty);
2237 fjz1 = _mm_add_pd(fjz1,tz);
2239 /**************************
2240 * CALCULATE INTERACTIONS *
2241 **************************/
2243 r22 = _mm_mul_pd(rsq22,rinv22);
2245 /* EWALD ELECTROSTATICS */
2247 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2248 ewrt = _mm_mul_pd(r22,ewtabscale);
2249 ewitab = _mm_cvttpd_epi32(ewrt);
2250 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
2251 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2252 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2253 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2257 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2259 /* Calculate temporary vectorial force */
2260 tx = _mm_mul_pd(fscal,dx22);
2261 ty = _mm_mul_pd(fscal,dy22);
2262 tz = _mm_mul_pd(fscal,dz22);
2264 /* Update vectorial force */
2265 fix2 = _mm_add_pd(fix2,tx);
2266 fiy2 = _mm_add_pd(fiy2,ty);
2267 fiz2 = _mm_add_pd(fiz2,tz);
2269 fjx2 = _mm_add_pd(fjx2,tx);
2270 fjy2 = _mm_add_pd(fjy2,ty);
2271 fjz2 = _mm_add_pd(fjz2,tz);
2273 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2275 /* Inner loop uses 350 flops */
2278 /* End of innermost loop */
2280 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2281 f+i_coord_offset,fshift+i_shift_offset);
2283 /* Increment number of inner iterations */
2284 inneriter += j_index_end - j_index_start;
2286 /* Outer loop uses 18 flops */
2289 /* Increment number of outer iterations */
2292 /* Update outer/inner flops */
2294 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*350);