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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/gmxlib/nrnb.h"
47 #include "kernelutil_x86_sse2_double.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_VF_sse2_double
51 * Electrostatics interaction: CubicSplineTable
52 * VdW interaction: LennardJones
53 * Geometry: Water3-Water3
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_VF_sse2_double
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 struct t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int j_coord_offsetA,j_coord_offsetB;
75 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
77 real *shiftvec,*fshift,*x,*f;
78 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
80 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
82 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
84 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
85 int vdwjidx0A,vdwjidx0B;
86 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
87 int vdwjidx1A,vdwjidx1B;
88 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
89 int vdwjidx2A,vdwjidx2B;
90 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
91 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
92 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
93 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
94 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
95 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
96 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
97 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
98 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
99 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
100 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
103 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
106 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
107 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
109 __m128i ifour = _mm_set1_epi32(4);
110 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
112 __m128d dummy_mask,cutoff_mask;
113 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
114 __m128d one = _mm_set1_pd(1.0);
115 __m128d two = _mm_set1_pd(2.0);
121 jindex = nlist->jindex;
123 shiftidx = nlist->shift;
125 shiftvec = fr->shift_vec[0];
126 fshift = fr->fshift[0];
127 facel = _mm_set1_pd(fr->ic->epsfac);
128 charge = mdatoms->chargeA;
129 nvdwtype = fr->ntype;
131 vdwtype = mdatoms->typeA;
133 vftab = kernel_data->table_elec->data;
134 vftabscale = _mm_set1_pd(kernel_data->table_elec->scale);
136 /* Setup water-specific parameters */
137 inr = nlist->iinr[0];
138 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
139 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
140 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
141 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
143 jq0 = _mm_set1_pd(charge[inr+0]);
144 jq1 = _mm_set1_pd(charge[inr+1]);
145 jq2 = _mm_set1_pd(charge[inr+2]);
146 vdwjidx0A = 2*vdwtype[inr+0];
147 qq00 = _mm_mul_pd(iq0,jq0);
148 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
149 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
150 qq01 = _mm_mul_pd(iq0,jq1);
151 qq02 = _mm_mul_pd(iq0,jq2);
152 qq10 = _mm_mul_pd(iq1,jq0);
153 qq11 = _mm_mul_pd(iq1,jq1);
154 qq12 = _mm_mul_pd(iq1,jq2);
155 qq20 = _mm_mul_pd(iq2,jq0);
156 qq21 = _mm_mul_pd(iq2,jq1);
157 qq22 = _mm_mul_pd(iq2,jq2);
159 /* Avoid stupid compiler warnings */
167 /* Start outer loop over neighborlists */
168 for(iidx=0; iidx<nri; iidx++)
170 /* Load shift vector for this list */
171 i_shift_offset = DIM*shiftidx[iidx];
173 /* Load limits for loop over neighbors */
174 j_index_start = jindex[iidx];
175 j_index_end = jindex[iidx+1];
177 /* Get outer coordinate index */
179 i_coord_offset = DIM*inr;
181 /* Load i particle coords and add shift vector */
182 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
183 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
185 fix0 = _mm_setzero_pd();
186 fiy0 = _mm_setzero_pd();
187 fiz0 = _mm_setzero_pd();
188 fix1 = _mm_setzero_pd();
189 fiy1 = _mm_setzero_pd();
190 fiz1 = _mm_setzero_pd();
191 fix2 = _mm_setzero_pd();
192 fiy2 = _mm_setzero_pd();
193 fiz2 = _mm_setzero_pd();
195 /* Reset potential sums */
196 velecsum = _mm_setzero_pd();
197 vvdwsum = _mm_setzero_pd();
199 /* Start inner kernel loop */
200 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
203 /* Get j neighbor index, and coordinate index */
206 j_coord_offsetA = DIM*jnrA;
207 j_coord_offsetB = DIM*jnrB;
209 /* load j atom coordinates */
210 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
211 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
213 /* Calculate displacement vector */
214 dx00 = _mm_sub_pd(ix0,jx0);
215 dy00 = _mm_sub_pd(iy0,jy0);
216 dz00 = _mm_sub_pd(iz0,jz0);
217 dx01 = _mm_sub_pd(ix0,jx1);
218 dy01 = _mm_sub_pd(iy0,jy1);
219 dz01 = _mm_sub_pd(iz0,jz1);
220 dx02 = _mm_sub_pd(ix0,jx2);
221 dy02 = _mm_sub_pd(iy0,jy2);
222 dz02 = _mm_sub_pd(iz0,jz2);
223 dx10 = _mm_sub_pd(ix1,jx0);
224 dy10 = _mm_sub_pd(iy1,jy0);
225 dz10 = _mm_sub_pd(iz1,jz0);
226 dx11 = _mm_sub_pd(ix1,jx1);
227 dy11 = _mm_sub_pd(iy1,jy1);
228 dz11 = _mm_sub_pd(iz1,jz1);
229 dx12 = _mm_sub_pd(ix1,jx2);
230 dy12 = _mm_sub_pd(iy1,jy2);
231 dz12 = _mm_sub_pd(iz1,jz2);
232 dx20 = _mm_sub_pd(ix2,jx0);
233 dy20 = _mm_sub_pd(iy2,jy0);
234 dz20 = _mm_sub_pd(iz2,jz0);
235 dx21 = _mm_sub_pd(ix2,jx1);
236 dy21 = _mm_sub_pd(iy2,jy1);
237 dz21 = _mm_sub_pd(iz2,jz1);
238 dx22 = _mm_sub_pd(ix2,jx2);
239 dy22 = _mm_sub_pd(iy2,jy2);
240 dz22 = _mm_sub_pd(iz2,jz2);
242 /* Calculate squared distance and things based on it */
243 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
244 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
245 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
246 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
247 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
248 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
249 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
250 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
251 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
253 rinv00 = sse2_invsqrt_d(rsq00);
254 rinv01 = sse2_invsqrt_d(rsq01);
255 rinv02 = sse2_invsqrt_d(rsq02);
256 rinv10 = sse2_invsqrt_d(rsq10);
257 rinv11 = sse2_invsqrt_d(rsq11);
258 rinv12 = sse2_invsqrt_d(rsq12);
259 rinv20 = sse2_invsqrt_d(rsq20);
260 rinv21 = sse2_invsqrt_d(rsq21);
261 rinv22 = sse2_invsqrt_d(rsq22);
263 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
265 fjx0 = _mm_setzero_pd();
266 fjy0 = _mm_setzero_pd();
267 fjz0 = _mm_setzero_pd();
268 fjx1 = _mm_setzero_pd();
269 fjy1 = _mm_setzero_pd();
270 fjz1 = _mm_setzero_pd();
271 fjx2 = _mm_setzero_pd();
272 fjy2 = _mm_setzero_pd();
273 fjz2 = _mm_setzero_pd();
275 /**************************
276 * CALCULATE INTERACTIONS *
277 **************************/
279 r00 = _mm_mul_pd(rsq00,rinv00);
281 /* Calculate table index by multiplying r with table scale and truncate to integer */
282 rt = _mm_mul_pd(r00,vftabscale);
283 vfitab = _mm_cvttpd_epi32(rt);
284 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
285 vfitab = _mm_slli_epi32(vfitab,2);
287 /* CUBIC SPLINE TABLE ELECTROSTATICS */
288 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
289 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
290 GMX_MM_TRANSPOSE2_PD(Y,F);
291 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
292 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
293 GMX_MM_TRANSPOSE2_PD(G,H);
294 Heps = _mm_mul_pd(vfeps,H);
295 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
296 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
297 velec = _mm_mul_pd(qq00,VV);
298 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
299 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
301 /* LENNARD-JONES DISPERSION/REPULSION */
303 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
304 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
305 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
306 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
307 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
309 /* Update potential sum for this i atom from the interaction with this j atom. */
310 velecsum = _mm_add_pd(velecsum,velec);
311 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
313 fscal = _mm_add_pd(felec,fvdw);
315 /* Calculate temporary vectorial force */
316 tx = _mm_mul_pd(fscal,dx00);
317 ty = _mm_mul_pd(fscal,dy00);
318 tz = _mm_mul_pd(fscal,dz00);
320 /* Update vectorial force */
321 fix0 = _mm_add_pd(fix0,tx);
322 fiy0 = _mm_add_pd(fiy0,ty);
323 fiz0 = _mm_add_pd(fiz0,tz);
325 fjx0 = _mm_add_pd(fjx0,tx);
326 fjy0 = _mm_add_pd(fjy0,ty);
327 fjz0 = _mm_add_pd(fjz0,tz);
329 /**************************
330 * CALCULATE INTERACTIONS *
331 **************************/
333 r01 = _mm_mul_pd(rsq01,rinv01);
335 /* Calculate table index by multiplying r with table scale and truncate to integer */
336 rt = _mm_mul_pd(r01,vftabscale);
337 vfitab = _mm_cvttpd_epi32(rt);
338 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
339 vfitab = _mm_slli_epi32(vfitab,2);
341 /* CUBIC SPLINE TABLE ELECTROSTATICS */
342 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
343 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
344 GMX_MM_TRANSPOSE2_PD(Y,F);
345 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
346 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
347 GMX_MM_TRANSPOSE2_PD(G,H);
348 Heps = _mm_mul_pd(vfeps,H);
349 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
350 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
351 velec = _mm_mul_pd(qq01,VV);
352 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
353 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
355 /* Update potential sum for this i atom from the interaction with this j atom. */
356 velecsum = _mm_add_pd(velecsum,velec);
360 /* Calculate temporary vectorial force */
361 tx = _mm_mul_pd(fscal,dx01);
362 ty = _mm_mul_pd(fscal,dy01);
363 tz = _mm_mul_pd(fscal,dz01);
365 /* Update vectorial force */
366 fix0 = _mm_add_pd(fix0,tx);
367 fiy0 = _mm_add_pd(fiy0,ty);
368 fiz0 = _mm_add_pd(fiz0,tz);
370 fjx1 = _mm_add_pd(fjx1,tx);
371 fjy1 = _mm_add_pd(fjy1,ty);
372 fjz1 = _mm_add_pd(fjz1,tz);
374 /**************************
375 * CALCULATE INTERACTIONS *
376 **************************/
378 r02 = _mm_mul_pd(rsq02,rinv02);
380 /* Calculate table index by multiplying r with table scale and truncate to integer */
381 rt = _mm_mul_pd(r02,vftabscale);
382 vfitab = _mm_cvttpd_epi32(rt);
383 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
384 vfitab = _mm_slli_epi32(vfitab,2);
386 /* CUBIC SPLINE TABLE ELECTROSTATICS */
387 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
388 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
389 GMX_MM_TRANSPOSE2_PD(Y,F);
390 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
391 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
392 GMX_MM_TRANSPOSE2_PD(G,H);
393 Heps = _mm_mul_pd(vfeps,H);
394 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
395 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
396 velec = _mm_mul_pd(qq02,VV);
397 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
398 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
400 /* Update potential sum for this i atom from the interaction with this j atom. */
401 velecsum = _mm_add_pd(velecsum,velec);
405 /* Calculate temporary vectorial force */
406 tx = _mm_mul_pd(fscal,dx02);
407 ty = _mm_mul_pd(fscal,dy02);
408 tz = _mm_mul_pd(fscal,dz02);
410 /* Update vectorial force */
411 fix0 = _mm_add_pd(fix0,tx);
412 fiy0 = _mm_add_pd(fiy0,ty);
413 fiz0 = _mm_add_pd(fiz0,tz);
415 fjx2 = _mm_add_pd(fjx2,tx);
416 fjy2 = _mm_add_pd(fjy2,ty);
417 fjz2 = _mm_add_pd(fjz2,tz);
419 /**************************
420 * CALCULATE INTERACTIONS *
421 **************************/
423 r10 = _mm_mul_pd(rsq10,rinv10);
425 /* Calculate table index by multiplying r with table scale and truncate to integer */
426 rt = _mm_mul_pd(r10,vftabscale);
427 vfitab = _mm_cvttpd_epi32(rt);
428 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
429 vfitab = _mm_slli_epi32(vfitab,2);
431 /* CUBIC SPLINE TABLE ELECTROSTATICS */
432 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
433 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
434 GMX_MM_TRANSPOSE2_PD(Y,F);
435 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
436 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
437 GMX_MM_TRANSPOSE2_PD(G,H);
438 Heps = _mm_mul_pd(vfeps,H);
439 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
440 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
441 velec = _mm_mul_pd(qq10,VV);
442 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
443 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
445 /* Update potential sum for this i atom from the interaction with this j atom. */
446 velecsum = _mm_add_pd(velecsum,velec);
450 /* Calculate temporary vectorial force */
451 tx = _mm_mul_pd(fscal,dx10);
452 ty = _mm_mul_pd(fscal,dy10);
453 tz = _mm_mul_pd(fscal,dz10);
455 /* Update vectorial force */
456 fix1 = _mm_add_pd(fix1,tx);
457 fiy1 = _mm_add_pd(fiy1,ty);
458 fiz1 = _mm_add_pd(fiz1,tz);
460 fjx0 = _mm_add_pd(fjx0,tx);
461 fjy0 = _mm_add_pd(fjy0,ty);
462 fjz0 = _mm_add_pd(fjz0,tz);
464 /**************************
465 * CALCULATE INTERACTIONS *
466 **************************/
468 r11 = _mm_mul_pd(rsq11,rinv11);
470 /* Calculate table index by multiplying r with table scale and truncate to integer */
471 rt = _mm_mul_pd(r11,vftabscale);
472 vfitab = _mm_cvttpd_epi32(rt);
473 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
474 vfitab = _mm_slli_epi32(vfitab,2);
476 /* CUBIC SPLINE TABLE ELECTROSTATICS */
477 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
478 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
479 GMX_MM_TRANSPOSE2_PD(Y,F);
480 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
481 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
482 GMX_MM_TRANSPOSE2_PD(G,H);
483 Heps = _mm_mul_pd(vfeps,H);
484 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
485 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
486 velec = _mm_mul_pd(qq11,VV);
487 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
488 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
490 /* Update potential sum for this i atom from the interaction with this j atom. */
491 velecsum = _mm_add_pd(velecsum,velec);
495 /* Calculate temporary vectorial force */
496 tx = _mm_mul_pd(fscal,dx11);
497 ty = _mm_mul_pd(fscal,dy11);
498 tz = _mm_mul_pd(fscal,dz11);
500 /* Update vectorial force */
501 fix1 = _mm_add_pd(fix1,tx);
502 fiy1 = _mm_add_pd(fiy1,ty);
503 fiz1 = _mm_add_pd(fiz1,tz);
505 fjx1 = _mm_add_pd(fjx1,tx);
506 fjy1 = _mm_add_pd(fjy1,ty);
507 fjz1 = _mm_add_pd(fjz1,tz);
509 /**************************
510 * CALCULATE INTERACTIONS *
511 **************************/
513 r12 = _mm_mul_pd(rsq12,rinv12);
515 /* Calculate table index by multiplying r with table scale and truncate to integer */
516 rt = _mm_mul_pd(r12,vftabscale);
517 vfitab = _mm_cvttpd_epi32(rt);
518 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
519 vfitab = _mm_slli_epi32(vfitab,2);
521 /* CUBIC SPLINE TABLE ELECTROSTATICS */
522 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
523 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
524 GMX_MM_TRANSPOSE2_PD(Y,F);
525 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
526 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
527 GMX_MM_TRANSPOSE2_PD(G,H);
528 Heps = _mm_mul_pd(vfeps,H);
529 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
530 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
531 velec = _mm_mul_pd(qq12,VV);
532 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
533 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
535 /* Update potential sum for this i atom from the interaction with this j atom. */
536 velecsum = _mm_add_pd(velecsum,velec);
540 /* Calculate temporary vectorial force */
541 tx = _mm_mul_pd(fscal,dx12);
542 ty = _mm_mul_pd(fscal,dy12);
543 tz = _mm_mul_pd(fscal,dz12);
545 /* Update vectorial force */
546 fix1 = _mm_add_pd(fix1,tx);
547 fiy1 = _mm_add_pd(fiy1,ty);
548 fiz1 = _mm_add_pd(fiz1,tz);
550 fjx2 = _mm_add_pd(fjx2,tx);
551 fjy2 = _mm_add_pd(fjy2,ty);
552 fjz2 = _mm_add_pd(fjz2,tz);
554 /**************************
555 * CALCULATE INTERACTIONS *
556 **************************/
558 r20 = _mm_mul_pd(rsq20,rinv20);
560 /* Calculate table index by multiplying r with table scale and truncate to integer */
561 rt = _mm_mul_pd(r20,vftabscale);
562 vfitab = _mm_cvttpd_epi32(rt);
563 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
564 vfitab = _mm_slli_epi32(vfitab,2);
566 /* CUBIC SPLINE TABLE ELECTROSTATICS */
567 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
568 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
569 GMX_MM_TRANSPOSE2_PD(Y,F);
570 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
571 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
572 GMX_MM_TRANSPOSE2_PD(G,H);
573 Heps = _mm_mul_pd(vfeps,H);
574 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
575 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
576 velec = _mm_mul_pd(qq20,VV);
577 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
578 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
580 /* Update potential sum for this i atom from the interaction with this j atom. */
581 velecsum = _mm_add_pd(velecsum,velec);
585 /* Calculate temporary vectorial force */
586 tx = _mm_mul_pd(fscal,dx20);
587 ty = _mm_mul_pd(fscal,dy20);
588 tz = _mm_mul_pd(fscal,dz20);
590 /* Update vectorial force */
591 fix2 = _mm_add_pd(fix2,tx);
592 fiy2 = _mm_add_pd(fiy2,ty);
593 fiz2 = _mm_add_pd(fiz2,tz);
595 fjx0 = _mm_add_pd(fjx0,tx);
596 fjy0 = _mm_add_pd(fjy0,ty);
597 fjz0 = _mm_add_pd(fjz0,tz);
599 /**************************
600 * CALCULATE INTERACTIONS *
601 **************************/
603 r21 = _mm_mul_pd(rsq21,rinv21);
605 /* Calculate table index by multiplying r with table scale and truncate to integer */
606 rt = _mm_mul_pd(r21,vftabscale);
607 vfitab = _mm_cvttpd_epi32(rt);
608 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
609 vfitab = _mm_slli_epi32(vfitab,2);
611 /* CUBIC SPLINE TABLE ELECTROSTATICS */
612 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
613 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
614 GMX_MM_TRANSPOSE2_PD(Y,F);
615 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
616 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
617 GMX_MM_TRANSPOSE2_PD(G,H);
618 Heps = _mm_mul_pd(vfeps,H);
619 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
620 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
621 velec = _mm_mul_pd(qq21,VV);
622 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
623 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
625 /* Update potential sum for this i atom from the interaction with this j atom. */
626 velecsum = _mm_add_pd(velecsum,velec);
630 /* Calculate temporary vectorial force */
631 tx = _mm_mul_pd(fscal,dx21);
632 ty = _mm_mul_pd(fscal,dy21);
633 tz = _mm_mul_pd(fscal,dz21);
635 /* Update vectorial force */
636 fix2 = _mm_add_pd(fix2,tx);
637 fiy2 = _mm_add_pd(fiy2,ty);
638 fiz2 = _mm_add_pd(fiz2,tz);
640 fjx1 = _mm_add_pd(fjx1,tx);
641 fjy1 = _mm_add_pd(fjy1,ty);
642 fjz1 = _mm_add_pd(fjz1,tz);
644 /**************************
645 * CALCULATE INTERACTIONS *
646 **************************/
648 r22 = _mm_mul_pd(rsq22,rinv22);
650 /* Calculate table index by multiplying r with table scale and truncate to integer */
651 rt = _mm_mul_pd(r22,vftabscale);
652 vfitab = _mm_cvttpd_epi32(rt);
653 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
654 vfitab = _mm_slli_epi32(vfitab,2);
656 /* CUBIC SPLINE TABLE ELECTROSTATICS */
657 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
658 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
659 GMX_MM_TRANSPOSE2_PD(Y,F);
660 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
661 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
662 GMX_MM_TRANSPOSE2_PD(G,H);
663 Heps = _mm_mul_pd(vfeps,H);
664 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
665 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
666 velec = _mm_mul_pd(qq22,VV);
667 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
668 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
670 /* Update potential sum for this i atom from the interaction with this j atom. */
671 velecsum = _mm_add_pd(velecsum,velec);
675 /* Calculate temporary vectorial force */
676 tx = _mm_mul_pd(fscal,dx22);
677 ty = _mm_mul_pd(fscal,dy22);
678 tz = _mm_mul_pd(fscal,dz22);
680 /* Update vectorial force */
681 fix2 = _mm_add_pd(fix2,tx);
682 fiy2 = _mm_add_pd(fiy2,ty);
683 fiz2 = _mm_add_pd(fiz2,tz);
685 fjx2 = _mm_add_pd(fjx2,tx);
686 fjy2 = _mm_add_pd(fjy2,ty);
687 fjz2 = _mm_add_pd(fjz2,tz);
689 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
691 /* Inner loop uses 400 flops */
698 j_coord_offsetA = DIM*jnrA;
700 /* load j atom coordinates */
701 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
702 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
704 /* Calculate displacement vector */
705 dx00 = _mm_sub_pd(ix0,jx0);
706 dy00 = _mm_sub_pd(iy0,jy0);
707 dz00 = _mm_sub_pd(iz0,jz0);
708 dx01 = _mm_sub_pd(ix0,jx1);
709 dy01 = _mm_sub_pd(iy0,jy1);
710 dz01 = _mm_sub_pd(iz0,jz1);
711 dx02 = _mm_sub_pd(ix0,jx2);
712 dy02 = _mm_sub_pd(iy0,jy2);
713 dz02 = _mm_sub_pd(iz0,jz2);
714 dx10 = _mm_sub_pd(ix1,jx0);
715 dy10 = _mm_sub_pd(iy1,jy0);
716 dz10 = _mm_sub_pd(iz1,jz0);
717 dx11 = _mm_sub_pd(ix1,jx1);
718 dy11 = _mm_sub_pd(iy1,jy1);
719 dz11 = _mm_sub_pd(iz1,jz1);
720 dx12 = _mm_sub_pd(ix1,jx2);
721 dy12 = _mm_sub_pd(iy1,jy2);
722 dz12 = _mm_sub_pd(iz1,jz2);
723 dx20 = _mm_sub_pd(ix2,jx0);
724 dy20 = _mm_sub_pd(iy2,jy0);
725 dz20 = _mm_sub_pd(iz2,jz0);
726 dx21 = _mm_sub_pd(ix2,jx1);
727 dy21 = _mm_sub_pd(iy2,jy1);
728 dz21 = _mm_sub_pd(iz2,jz1);
729 dx22 = _mm_sub_pd(ix2,jx2);
730 dy22 = _mm_sub_pd(iy2,jy2);
731 dz22 = _mm_sub_pd(iz2,jz2);
733 /* Calculate squared distance and things based on it */
734 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
735 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
736 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
737 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
738 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
739 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
740 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
741 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
742 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
744 rinv00 = sse2_invsqrt_d(rsq00);
745 rinv01 = sse2_invsqrt_d(rsq01);
746 rinv02 = sse2_invsqrt_d(rsq02);
747 rinv10 = sse2_invsqrt_d(rsq10);
748 rinv11 = sse2_invsqrt_d(rsq11);
749 rinv12 = sse2_invsqrt_d(rsq12);
750 rinv20 = sse2_invsqrt_d(rsq20);
751 rinv21 = sse2_invsqrt_d(rsq21);
752 rinv22 = sse2_invsqrt_d(rsq22);
754 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
756 fjx0 = _mm_setzero_pd();
757 fjy0 = _mm_setzero_pd();
758 fjz0 = _mm_setzero_pd();
759 fjx1 = _mm_setzero_pd();
760 fjy1 = _mm_setzero_pd();
761 fjz1 = _mm_setzero_pd();
762 fjx2 = _mm_setzero_pd();
763 fjy2 = _mm_setzero_pd();
764 fjz2 = _mm_setzero_pd();
766 /**************************
767 * CALCULATE INTERACTIONS *
768 **************************/
770 r00 = _mm_mul_pd(rsq00,rinv00);
772 /* Calculate table index by multiplying r with table scale and truncate to integer */
773 rt = _mm_mul_pd(r00,vftabscale);
774 vfitab = _mm_cvttpd_epi32(rt);
775 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
776 vfitab = _mm_slli_epi32(vfitab,2);
778 /* CUBIC SPLINE TABLE ELECTROSTATICS */
779 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
780 F = _mm_setzero_pd();
781 GMX_MM_TRANSPOSE2_PD(Y,F);
782 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
783 H = _mm_setzero_pd();
784 GMX_MM_TRANSPOSE2_PD(G,H);
785 Heps = _mm_mul_pd(vfeps,H);
786 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
787 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
788 velec = _mm_mul_pd(qq00,VV);
789 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
790 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
792 /* LENNARD-JONES DISPERSION/REPULSION */
794 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
795 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
796 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
797 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
798 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
800 /* Update potential sum for this i atom from the interaction with this j atom. */
801 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
802 velecsum = _mm_add_pd(velecsum,velec);
803 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
804 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
806 fscal = _mm_add_pd(felec,fvdw);
808 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
810 /* Calculate temporary vectorial force */
811 tx = _mm_mul_pd(fscal,dx00);
812 ty = _mm_mul_pd(fscal,dy00);
813 tz = _mm_mul_pd(fscal,dz00);
815 /* Update vectorial force */
816 fix0 = _mm_add_pd(fix0,tx);
817 fiy0 = _mm_add_pd(fiy0,ty);
818 fiz0 = _mm_add_pd(fiz0,tz);
820 fjx0 = _mm_add_pd(fjx0,tx);
821 fjy0 = _mm_add_pd(fjy0,ty);
822 fjz0 = _mm_add_pd(fjz0,tz);
824 /**************************
825 * CALCULATE INTERACTIONS *
826 **************************/
828 r01 = _mm_mul_pd(rsq01,rinv01);
830 /* Calculate table index by multiplying r with table scale and truncate to integer */
831 rt = _mm_mul_pd(r01,vftabscale);
832 vfitab = _mm_cvttpd_epi32(rt);
833 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
834 vfitab = _mm_slli_epi32(vfitab,2);
836 /* CUBIC SPLINE TABLE ELECTROSTATICS */
837 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
838 F = _mm_setzero_pd();
839 GMX_MM_TRANSPOSE2_PD(Y,F);
840 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
841 H = _mm_setzero_pd();
842 GMX_MM_TRANSPOSE2_PD(G,H);
843 Heps = _mm_mul_pd(vfeps,H);
844 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
845 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
846 velec = _mm_mul_pd(qq01,VV);
847 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
848 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
850 /* Update potential sum for this i atom from the interaction with this j atom. */
851 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
852 velecsum = _mm_add_pd(velecsum,velec);
856 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
858 /* Calculate temporary vectorial force */
859 tx = _mm_mul_pd(fscal,dx01);
860 ty = _mm_mul_pd(fscal,dy01);
861 tz = _mm_mul_pd(fscal,dz01);
863 /* Update vectorial force */
864 fix0 = _mm_add_pd(fix0,tx);
865 fiy0 = _mm_add_pd(fiy0,ty);
866 fiz0 = _mm_add_pd(fiz0,tz);
868 fjx1 = _mm_add_pd(fjx1,tx);
869 fjy1 = _mm_add_pd(fjy1,ty);
870 fjz1 = _mm_add_pd(fjz1,tz);
872 /**************************
873 * CALCULATE INTERACTIONS *
874 **************************/
876 r02 = _mm_mul_pd(rsq02,rinv02);
878 /* Calculate table index by multiplying r with table scale and truncate to integer */
879 rt = _mm_mul_pd(r02,vftabscale);
880 vfitab = _mm_cvttpd_epi32(rt);
881 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
882 vfitab = _mm_slli_epi32(vfitab,2);
884 /* CUBIC SPLINE TABLE ELECTROSTATICS */
885 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
886 F = _mm_setzero_pd();
887 GMX_MM_TRANSPOSE2_PD(Y,F);
888 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
889 H = _mm_setzero_pd();
890 GMX_MM_TRANSPOSE2_PD(G,H);
891 Heps = _mm_mul_pd(vfeps,H);
892 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
893 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
894 velec = _mm_mul_pd(qq02,VV);
895 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
896 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
898 /* Update potential sum for this i atom from the interaction with this j atom. */
899 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
900 velecsum = _mm_add_pd(velecsum,velec);
904 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
906 /* Calculate temporary vectorial force */
907 tx = _mm_mul_pd(fscal,dx02);
908 ty = _mm_mul_pd(fscal,dy02);
909 tz = _mm_mul_pd(fscal,dz02);
911 /* Update vectorial force */
912 fix0 = _mm_add_pd(fix0,tx);
913 fiy0 = _mm_add_pd(fiy0,ty);
914 fiz0 = _mm_add_pd(fiz0,tz);
916 fjx2 = _mm_add_pd(fjx2,tx);
917 fjy2 = _mm_add_pd(fjy2,ty);
918 fjz2 = _mm_add_pd(fjz2,tz);
920 /**************************
921 * CALCULATE INTERACTIONS *
922 **************************/
924 r10 = _mm_mul_pd(rsq10,rinv10);
926 /* Calculate table index by multiplying r with table scale and truncate to integer */
927 rt = _mm_mul_pd(r10,vftabscale);
928 vfitab = _mm_cvttpd_epi32(rt);
929 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
930 vfitab = _mm_slli_epi32(vfitab,2);
932 /* CUBIC SPLINE TABLE ELECTROSTATICS */
933 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
934 F = _mm_setzero_pd();
935 GMX_MM_TRANSPOSE2_PD(Y,F);
936 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
937 H = _mm_setzero_pd();
938 GMX_MM_TRANSPOSE2_PD(G,H);
939 Heps = _mm_mul_pd(vfeps,H);
940 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
941 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
942 velec = _mm_mul_pd(qq10,VV);
943 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
944 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
946 /* Update potential sum for this i atom from the interaction with this j atom. */
947 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
948 velecsum = _mm_add_pd(velecsum,velec);
952 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
954 /* Calculate temporary vectorial force */
955 tx = _mm_mul_pd(fscal,dx10);
956 ty = _mm_mul_pd(fscal,dy10);
957 tz = _mm_mul_pd(fscal,dz10);
959 /* Update vectorial force */
960 fix1 = _mm_add_pd(fix1,tx);
961 fiy1 = _mm_add_pd(fiy1,ty);
962 fiz1 = _mm_add_pd(fiz1,tz);
964 fjx0 = _mm_add_pd(fjx0,tx);
965 fjy0 = _mm_add_pd(fjy0,ty);
966 fjz0 = _mm_add_pd(fjz0,tz);
968 /**************************
969 * CALCULATE INTERACTIONS *
970 **************************/
972 r11 = _mm_mul_pd(rsq11,rinv11);
974 /* Calculate table index by multiplying r with table scale and truncate to integer */
975 rt = _mm_mul_pd(r11,vftabscale);
976 vfitab = _mm_cvttpd_epi32(rt);
977 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
978 vfitab = _mm_slli_epi32(vfitab,2);
980 /* CUBIC SPLINE TABLE ELECTROSTATICS */
981 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
982 F = _mm_setzero_pd();
983 GMX_MM_TRANSPOSE2_PD(Y,F);
984 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
985 H = _mm_setzero_pd();
986 GMX_MM_TRANSPOSE2_PD(G,H);
987 Heps = _mm_mul_pd(vfeps,H);
988 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
989 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
990 velec = _mm_mul_pd(qq11,VV);
991 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
992 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
994 /* Update potential sum for this i atom from the interaction with this j atom. */
995 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
996 velecsum = _mm_add_pd(velecsum,velec);
1000 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1002 /* Calculate temporary vectorial force */
1003 tx = _mm_mul_pd(fscal,dx11);
1004 ty = _mm_mul_pd(fscal,dy11);
1005 tz = _mm_mul_pd(fscal,dz11);
1007 /* Update vectorial force */
1008 fix1 = _mm_add_pd(fix1,tx);
1009 fiy1 = _mm_add_pd(fiy1,ty);
1010 fiz1 = _mm_add_pd(fiz1,tz);
1012 fjx1 = _mm_add_pd(fjx1,tx);
1013 fjy1 = _mm_add_pd(fjy1,ty);
1014 fjz1 = _mm_add_pd(fjz1,tz);
1016 /**************************
1017 * CALCULATE INTERACTIONS *
1018 **************************/
1020 r12 = _mm_mul_pd(rsq12,rinv12);
1022 /* Calculate table index by multiplying r with table scale and truncate to integer */
1023 rt = _mm_mul_pd(r12,vftabscale);
1024 vfitab = _mm_cvttpd_epi32(rt);
1025 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1026 vfitab = _mm_slli_epi32(vfitab,2);
1028 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1029 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1030 F = _mm_setzero_pd();
1031 GMX_MM_TRANSPOSE2_PD(Y,F);
1032 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1033 H = _mm_setzero_pd();
1034 GMX_MM_TRANSPOSE2_PD(G,H);
1035 Heps = _mm_mul_pd(vfeps,H);
1036 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1037 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1038 velec = _mm_mul_pd(qq12,VV);
1039 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1040 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
1042 /* Update potential sum for this i atom from the interaction with this j atom. */
1043 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1044 velecsum = _mm_add_pd(velecsum,velec);
1048 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1050 /* Calculate temporary vectorial force */
1051 tx = _mm_mul_pd(fscal,dx12);
1052 ty = _mm_mul_pd(fscal,dy12);
1053 tz = _mm_mul_pd(fscal,dz12);
1055 /* Update vectorial force */
1056 fix1 = _mm_add_pd(fix1,tx);
1057 fiy1 = _mm_add_pd(fiy1,ty);
1058 fiz1 = _mm_add_pd(fiz1,tz);
1060 fjx2 = _mm_add_pd(fjx2,tx);
1061 fjy2 = _mm_add_pd(fjy2,ty);
1062 fjz2 = _mm_add_pd(fjz2,tz);
1064 /**************************
1065 * CALCULATE INTERACTIONS *
1066 **************************/
1068 r20 = _mm_mul_pd(rsq20,rinv20);
1070 /* Calculate table index by multiplying r with table scale and truncate to integer */
1071 rt = _mm_mul_pd(r20,vftabscale);
1072 vfitab = _mm_cvttpd_epi32(rt);
1073 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1074 vfitab = _mm_slli_epi32(vfitab,2);
1076 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1077 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1078 F = _mm_setzero_pd();
1079 GMX_MM_TRANSPOSE2_PD(Y,F);
1080 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1081 H = _mm_setzero_pd();
1082 GMX_MM_TRANSPOSE2_PD(G,H);
1083 Heps = _mm_mul_pd(vfeps,H);
1084 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1085 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1086 velec = _mm_mul_pd(qq20,VV);
1087 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1088 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
1090 /* Update potential sum for this i atom from the interaction with this j atom. */
1091 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1092 velecsum = _mm_add_pd(velecsum,velec);
1096 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1098 /* Calculate temporary vectorial force */
1099 tx = _mm_mul_pd(fscal,dx20);
1100 ty = _mm_mul_pd(fscal,dy20);
1101 tz = _mm_mul_pd(fscal,dz20);
1103 /* Update vectorial force */
1104 fix2 = _mm_add_pd(fix2,tx);
1105 fiy2 = _mm_add_pd(fiy2,ty);
1106 fiz2 = _mm_add_pd(fiz2,tz);
1108 fjx0 = _mm_add_pd(fjx0,tx);
1109 fjy0 = _mm_add_pd(fjy0,ty);
1110 fjz0 = _mm_add_pd(fjz0,tz);
1112 /**************************
1113 * CALCULATE INTERACTIONS *
1114 **************************/
1116 r21 = _mm_mul_pd(rsq21,rinv21);
1118 /* Calculate table index by multiplying r with table scale and truncate to integer */
1119 rt = _mm_mul_pd(r21,vftabscale);
1120 vfitab = _mm_cvttpd_epi32(rt);
1121 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1122 vfitab = _mm_slli_epi32(vfitab,2);
1124 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1125 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1126 F = _mm_setzero_pd();
1127 GMX_MM_TRANSPOSE2_PD(Y,F);
1128 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1129 H = _mm_setzero_pd();
1130 GMX_MM_TRANSPOSE2_PD(G,H);
1131 Heps = _mm_mul_pd(vfeps,H);
1132 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1133 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1134 velec = _mm_mul_pd(qq21,VV);
1135 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1136 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
1138 /* Update potential sum for this i atom from the interaction with this j atom. */
1139 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1140 velecsum = _mm_add_pd(velecsum,velec);
1144 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1146 /* Calculate temporary vectorial force */
1147 tx = _mm_mul_pd(fscal,dx21);
1148 ty = _mm_mul_pd(fscal,dy21);
1149 tz = _mm_mul_pd(fscal,dz21);
1151 /* Update vectorial force */
1152 fix2 = _mm_add_pd(fix2,tx);
1153 fiy2 = _mm_add_pd(fiy2,ty);
1154 fiz2 = _mm_add_pd(fiz2,tz);
1156 fjx1 = _mm_add_pd(fjx1,tx);
1157 fjy1 = _mm_add_pd(fjy1,ty);
1158 fjz1 = _mm_add_pd(fjz1,tz);
1160 /**************************
1161 * CALCULATE INTERACTIONS *
1162 **************************/
1164 r22 = _mm_mul_pd(rsq22,rinv22);
1166 /* Calculate table index by multiplying r with table scale and truncate to integer */
1167 rt = _mm_mul_pd(r22,vftabscale);
1168 vfitab = _mm_cvttpd_epi32(rt);
1169 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1170 vfitab = _mm_slli_epi32(vfitab,2);
1172 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1173 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1174 F = _mm_setzero_pd();
1175 GMX_MM_TRANSPOSE2_PD(Y,F);
1176 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1177 H = _mm_setzero_pd();
1178 GMX_MM_TRANSPOSE2_PD(G,H);
1179 Heps = _mm_mul_pd(vfeps,H);
1180 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1181 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
1182 velec = _mm_mul_pd(qq22,VV);
1183 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1184 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
1186 /* Update potential sum for this i atom from the interaction with this j atom. */
1187 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1188 velecsum = _mm_add_pd(velecsum,velec);
1192 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1194 /* Calculate temporary vectorial force */
1195 tx = _mm_mul_pd(fscal,dx22);
1196 ty = _mm_mul_pd(fscal,dy22);
1197 tz = _mm_mul_pd(fscal,dz22);
1199 /* Update vectorial force */
1200 fix2 = _mm_add_pd(fix2,tx);
1201 fiy2 = _mm_add_pd(fiy2,ty);
1202 fiz2 = _mm_add_pd(fiz2,tz);
1204 fjx2 = _mm_add_pd(fjx2,tx);
1205 fjy2 = _mm_add_pd(fjy2,ty);
1206 fjz2 = _mm_add_pd(fjz2,tz);
1208 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1210 /* Inner loop uses 400 flops */
1213 /* End of innermost loop */
1215 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1216 f+i_coord_offset,fshift+i_shift_offset);
1219 /* Update potential energies */
1220 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1221 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1223 /* Increment number of inner iterations */
1224 inneriter += j_index_end - j_index_start;
1226 /* Outer loop uses 20 flops */
1229 /* Increment number of outer iterations */
1232 /* Update outer/inner flops */
1234 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*400);
1237 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_F_sse2_double
1238 * Electrostatics interaction: CubicSplineTable
1239 * VdW interaction: LennardJones
1240 * Geometry: Water3-Water3
1241 * Calculate force/pot: Force
1244 nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_F_sse2_double
1245 (t_nblist * gmx_restrict nlist,
1246 rvec * gmx_restrict xx,
1247 rvec * gmx_restrict ff,
1248 struct t_forcerec * gmx_restrict fr,
1249 t_mdatoms * gmx_restrict mdatoms,
1250 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1251 t_nrnb * gmx_restrict nrnb)
1253 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1254 * just 0 for non-waters.
1255 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1256 * jnr indices corresponding to data put in the four positions in the SIMD register.
1258 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1259 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1261 int j_coord_offsetA,j_coord_offsetB;
1262 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1263 real rcutoff_scalar;
1264 real *shiftvec,*fshift,*x,*f;
1265 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1267 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1269 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1271 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1272 int vdwjidx0A,vdwjidx0B;
1273 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1274 int vdwjidx1A,vdwjidx1B;
1275 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1276 int vdwjidx2A,vdwjidx2B;
1277 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1278 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1279 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1280 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1281 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1282 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1283 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1284 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1285 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1286 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1287 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1290 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1293 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1294 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1296 __m128i ifour = _mm_set1_epi32(4);
1297 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1299 __m128d dummy_mask,cutoff_mask;
1300 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1301 __m128d one = _mm_set1_pd(1.0);
1302 __m128d two = _mm_set1_pd(2.0);
1308 jindex = nlist->jindex;
1310 shiftidx = nlist->shift;
1312 shiftvec = fr->shift_vec[0];
1313 fshift = fr->fshift[0];
1314 facel = _mm_set1_pd(fr->ic->epsfac);
1315 charge = mdatoms->chargeA;
1316 nvdwtype = fr->ntype;
1317 vdwparam = fr->nbfp;
1318 vdwtype = mdatoms->typeA;
1320 vftab = kernel_data->table_elec->data;
1321 vftabscale = _mm_set1_pd(kernel_data->table_elec->scale);
1323 /* Setup water-specific parameters */
1324 inr = nlist->iinr[0];
1325 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1326 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1327 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1328 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1330 jq0 = _mm_set1_pd(charge[inr+0]);
1331 jq1 = _mm_set1_pd(charge[inr+1]);
1332 jq2 = _mm_set1_pd(charge[inr+2]);
1333 vdwjidx0A = 2*vdwtype[inr+0];
1334 qq00 = _mm_mul_pd(iq0,jq0);
1335 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1336 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1337 qq01 = _mm_mul_pd(iq0,jq1);
1338 qq02 = _mm_mul_pd(iq0,jq2);
1339 qq10 = _mm_mul_pd(iq1,jq0);
1340 qq11 = _mm_mul_pd(iq1,jq1);
1341 qq12 = _mm_mul_pd(iq1,jq2);
1342 qq20 = _mm_mul_pd(iq2,jq0);
1343 qq21 = _mm_mul_pd(iq2,jq1);
1344 qq22 = _mm_mul_pd(iq2,jq2);
1346 /* Avoid stupid compiler warnings */
1348 j_coord_offsetA = 0;
1349 j_coord_offsetB = 0;
1354 /* Start outer loop over neighborlists */
1355 for(iidx=0; iidx<nri; iidx++)
1357 /* Load shift vector for this list */
1358 i_shift_offset = DIM*shiftidx[iidx];
1360 /* Load limits for loop over neighbors */
1361 j_index_start = jindex[iidx];
1362 j_index_end = jindex[iidx+1];
1364 /* Get outer coordinate index */
1366 i_coord_offset = DIM*inr;
1368 /* Load i particle coords and add shift vector */
1369 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1370 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1372 fix0 = _mm_setzero_pd();
1373 fiy0 = _mm_setzero_pd();
1374 fiz0 = _mm_setzero_pd();
1375 fix1 = _mm_setzero_pd();
1376 fiy1 = _mm_setzero_pd();
1377 fiz1 = _mm_setzero_pd();
1378 fix2 = _mm_setzero_pd();
1379 fiy2 = _mm_setzero_pd();
1380 fiz2 = _mm_setzero_pd();
1382 /* Start inner kernel loop */
1383 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1386 /* Get j neighbor index, and coordinate index */
1388 jnrB = jjnr[jidx+1];
1389 j_coord_offsetA = DIM*jnrA;
1390 j_coord_offsetB = DIM*jnrB;
1392 /* load j atom coordinates */
1393 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1394 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1396 /* Calculate displacement vector */
1397 dx00 = _mm_sub_pd(ix0,jx0);
1398 dy00 = _mm_sub_pd(iy0,jy0);
1399 dz00 = _mm_sub_pd(iz0,jz0);
1400 dx01 = _mm_sub_pd(ix0,jx1);
1401 dy01 = _mm_sub_pd(iy0,jy1);
1402 dz01 = _mm_sub_pd(iz0,jz1);
1403 dx02 = _mm_sub_pd(ix0,jx2);
1404 dy02 = _mm_sub_pd(iy0,jy2);
1405 dz02 = _mm_sub_pd(iz0,jz2);
1406 dx10 = _mm_sub_pd(ix1,jx0);
1407 dy10 = _mm_sub_pd(iy1,jy0);
1408 dz10 = _mm_sub_pd(iz1,jz0);
1409 dx11 = _mm_sub_pd(ix1,jx1);
1410 dy11 = _mm_sub_pd(iy1,jy1);
1411 dz11 = _mm_sub_pd(iz1,jz1);
1412 dx12 = _mm_sub_pd(ix1,jx2);
1413 dy12 = _mm_sub_pd(iy1,jy2);
1414 dz12 = _mm_sub_pd(iz1,jz2);
1415 dx20 = _mm_sub_pd(ix2,jx0);
1416 dy20 = _mm_sub_pd(iy2,jy0);
1417 dz20 = _mm_sub_pd(iz2,jz0);
1418 dx21 = _mm_sub_pd(ix2,jx1);
1419 dy21 = _mm_sub_pd(iy2,jy1);
1420 dz21 = _mm_sub_pd(iz2,jz1);
1421 dx22 = _mm_sub_pd(ix2,jx2);
1422 dy22 = _mm_sub_pd(iy2,jy2);
1423 dz22 = _mm_sub_pd(iz2,jz2);
1425 /* Calculate squared distance and things based on it */
1426 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1427 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1428 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1429 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1430 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1431 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1432 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1433 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1434 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1436 rinv00 = sse2_invsqrt_d(rsq00);
1437 rinv01 = sse2_invsqrt_d(rsq01);
1438 rinv02 = sse2_invsqrt_d(rsq02);
1439 rinv10 = sse2_invsqrt_d(rsq10);
1440 rinv11 = sse2_invsqrt_d(rsq11);
1441 rinv12 = sse2_invsqrt_d(rsq12);
1442 rinv20 = sse2_invsqrt_d(rsq20);
1443 rinv21 = sse2_invsqrt_d(rsq21);
1444 rinv22 = sse2_invsqrt_d(rsq22);
1446 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1448 fjx0 = _mm_setzero_pd();
1449 fjy0 = _mm_setzero_pd();
1450 fjz0 = _mm_setzero_pd();
1451 fjx1 = _mm_setzero_pd();
1452 fjy1 = _mm_setzero_pd();
1453 fjz1 = _mm_setzero_pd();
1454 fjx2 = _mm_setzero_pd();
1455 fjy2 = _mm_setzero_pd();
1456 fjz2 = _mm_setzero_pd();
1458 /**************************
1459 * CALCULATE INTERACTIONS *
1460 **************************/
1462 r00 = _mm_mul_pd(rsq00,rinv00);
1464 /* Calculate table index by multiplying r with table scale and truncate to integer */
1465 rt = _mm_mul_pd(r00,vftabscale);
1466 vfitab = _mm_cvttpd_epi32(rt);
1467 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1468 vfitab = _mm_slli_epi32(vfitab,2);
1470 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1471 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1472 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1473 GMX_MM_TRANSPOSE2_PD(Y,F);
1474 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1475 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1476 GMX_MM_TRANSPOSE2_PD(G,H);
1477 Heps = _mm_mul_pd(vfeps,H);
1478 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1479 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1480 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
1482 /* LENNARD-JONES DISPERSION/REPULSION */
1484 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1485 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1487 fscal = _mm_add_pd(felec,fvdw);
1489 /* Calculate temporary vectorial force */
1490 tx = _mm_mul_pd(fscal,dx00);
1491 ty = _mm_mul_pd(fscal,dy00);
1492 tz = _mm_mul_pd(fscal,dz00);
1494 /* Update vectorial force */
1495 fix0 = _mm_add_pd(fix0,tx);
1496 fiy0 = _mm_add_pd(fiy0,ty);
1497 fiz0 = _mm_add_pd(fiz0,tz);
1499 fjx0 = _mm_add_pd(fjx0,tx);
1500 fjy0 = _mm_add_pd(fjy0,ty);
1501 fjz0 = _mm_add_pd(fjz0,tz);
1503 /**************************
1504 * CALCULATE INTERACTIONS *
1505 **************************/
1507 r01 = _mm_mul_pd(rsq01,rinv01);
1509 /* Calculate table index by multiplying r with table scale and truncate to integer */
1510 rt = _mm_mul_pd(r01,vftabscale);
1511 vfitab = _mm_cvttpd_epi32(rt);
1512 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1513 vfitab = _mm_slli_epi32(vfitab,2);
1515 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1516 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1517 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1518 GMX_MM_TRANSPOSE2_PD(Y,F);
1519 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1520 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1521 GMX_MM_TRANSPOSE2_PD(G,H);
1522 Heps = _mm_mul_pd(vfeps,H);
1523 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1524 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1525 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
1529 /* Calculate temporary vectorial force */
1530 tx = _mm_mul_pd(fscal,dx01);
1531 ty = _mm_mul_pd(fscal,dy01);
1532 tz = _mm_mul_pd(fscal,dz01);
1534 /* Update vectorial force */
1535 fix0 = _mm_add_pd(fix0,tx);
1536 fiy0 = _mm_add_pd(fiy0,ty);
1537 fiz0 = _mm_add_pd(fiz0,tz);
1539 fjx1 = _mm_add_pd(fjx1,tx);
1540 fjy1 = _mm_add_pd(fjy1,ty);
1541 fjz1 = _mm_add_pd(fjz1,tz);
1543 /**************************
1544 * CALCULATE INTERACTIONS *
1545 **************************/
1547 r02 = _mm_mul_pd(rsq02,rinv02);
1549 /* Calculate table index by multiplying r with table scale and truncate to integer */
1550 rt = _mm_mul_pd(r02,vftabscale);
1551 vfitab = _mm_cvttpd_epi32(rt);
1552 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1553 vfitab = _mm_slli_epi32(vfitab,2);
1555 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1556 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1557 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1558 GMX_MM_TRANSPOSE2_PD(Y,F);
1559 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1560 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1561 GMX_MM_TRANSPOSE2_PD(G,H);
1562 Heps = _mm_mul_pd(vfeps,H);
1563 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1564 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1565 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
1569 /* Calculate temporary vectorial force */
1570 tx = _mm_mul_pd(fscal,dx02);
1571 ty = _mm_mul_pd(fscal,dy02);
1572 tz = _mm_mul_pd(fscal,dz02);
1574 /* Update vectorial force */
1575 fix0 = _mm_add_pd(fix0,tx);
1576 fiy0 = _mm_add_pd(fiy0,ty);
1577 fiz0 = _mm_add_pd(fiz0,tz);
1579 fjx2 = _mm_add_pd(fjx2,tx);
1580 fjy2 = _mm_add_pd(fjy2,ty);
1581 fjz2 = _mm_add_pd(fjz2,tz);
1583 /**************************
1584 * CALCULATE INTERACTIONS *
1585 **************************/
1587 r10 = _mm_mul_pd(rsq10,rinv10);
1589 /* Calculate table index by multiplying r with table scale and truncate to integer */
1590 rt = _mm_mul_pd(r10,vftabscale);
1591 vfitab = _mm_cvttpd_epi32(rt);
1592 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1593 vfitab = _mm_slli_epi32(vfitab,2);
1595 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1596 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1597 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1598 GMX_MM_TRANSPOSE2_PD(Y,F);
1599 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1600 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1601 GMX_MM_TRANSPOSE2_PD(G,H);
1602 Heps = _mm_mul_pd(vfeps,H);
1603 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1604 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1605 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
1609 /* Calculate temporary vectorial force */
1610 tx = _mm_mul_pd(fscal,dx10);
1611 ty = _mm_mul_pd(fscal,dy10);
1612 tz = _mm_mul_pd(fscal,dz10);
1614 /* Update vectorial force */
1615 fix1 = _mm_add_pd(fix1,tx);
1616 fiy1 = _mm_add_pd(fiy1,ty);
1617 fiz1 = _mm_add_pd(fiz1,tz);
1619 fjx0 = _mm_add_pd(fjx0,tx);
1620 fjy0 = _mm_add_pd(fjy0,ty);
1621 fjz0 = _mm_add_pd(fjz0,tz);
1623 /**************************
1624 * CALCULATE INTERACTIONS *
1625 **************************/
1627 r11 = _mm_mul_pd(rsq11,rinv11);
1629 /* Calculate table index by multiplying r with table scale and truncate to integer */
1630 rt = _mm_mul_pd(r11,vftabscale);
1631 vfitab = _mm_cvttpd_epi32(rt);
1632 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1633 vfitab = _mm_slli_epi32(vfitab,2);
1635 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1636 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1637 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1638 GMX_MM_TRANSPOSE2_PD(Y,F);
1639 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1640 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1641 GMX_MM_TRANSPOSE2_PD(G,H);
1642 Heps = _mm_mul_pd(vfeps,H);
1643 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1644 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1645 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
1649 /* Calculate temporary vectorial force */
1650 tx = _mm_mul_pd(fscal,dx11);
1651 ty = _mm_mul_pd(fscal,dy11);
1652 tz = _mm_mul_pd(fscal,dz11);
1654 /* Update vectorial force */
1655 fix1 = _mm_add_pd(fix1,tx);
1656 fiy1 = _mm_add_pd(fiy1,ty);
1657 fiz1 = _mm_add_pd(fiz1,tz);
1659 fjx1 = _mm_add_pd(fjx1,tx);
1660 fjy1 = _mm_add_pd(fjy1,ty);
1661 fjz1 = _mm_add_pd(fjz1,tz);
1663 /**************************
1664 * CALCULATE INTERACTIONS *
1665 **************************/
1667 r12 = _mm_mul_pd(rsq12,rinv12);
1669 /* Calculate table index by multiplying r with table scale and truncate to integer */
1670 rt = _mm_mul_pd(r12,vftabscale);
1671 vfitab = _mm_cvttpd_epi32(rt);
1672 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1673 vfitab = _mm_slli_epi32(vfitab,2);
1675 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1676 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1677 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1678 GMX_MM_TRANSPOSE2_PD(Y,F);
1679 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1680 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1681 GMX_MM_TRANSPOSE2_PD(G,H);
1682 Heps = _mm_mul_pd(vfeps,H);
1683 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1684 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1685 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
1689 /* Calculate temporary vectorial force */
1690 tx = _mm_mul_pd(fscal,dx12);
1691 ty = _mm_mul_pd(fscal,dy12);
1692 tz = _mm_mul_pd(fscal,dz12);
1694 /* Update vectorial force */
1695 fix1 = _mm_add_pd(fix1,tx);
1696 fiy1 = _mm_add_pd(fiy1,ty);
1697 fiz1 = _mm_add_pd(fiz1,tz);
1699 fjx2 = _mm_add_pd(fjx2,tx);
1700 fjy2 = _mm_add_pd(fjy2,ty);
1701 fjz2 = _mm_add_pd(fjz2,tz);
1703 /**************************
1704 * CALCULATE INTERACTIONS *
1705 **************************/
1707 r20 = _mm_mul_pd(rsq20,rinv20);
1709 /* Calculate table index by multiplying r with table scale and truncate to integer */
1710 rt = _mm_mul_pd(r20,vftabscale);
1711 vfitab = _mm_cvttpd_epi32(rt);
1712 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1713 vfitab = _mm_slli_epi32(vfitab,2);
1715 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1716 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1717 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1718 GMX_MM_TRANSPOSE2_PD(Y,F);
1719 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1720 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1721 GMX_MM_TRANSPOSE2_PD(G,H);
1722 Heps = _mm_mul_pd(vfeps,H);
1723 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1724 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1725 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
1729 /* Calculate temporary vectorial force */
1730 tx = _mm_mul_pd(fscal,dx20);
1731 ty = _mm_mul_pd(fscal,dy20);
1732 tz = _mm_mul_pd(fscal,dz20);
1734 /* Update vectorial force */
1735 fix2 = _mm_add_pd(fix2,tx);
1736 fiy2 = _mm_add_pd(fiy2,ty);
1737 fiz2 = _mm_add_pd(fiz2,tz);
1739 fjx0 = _mm_add_pd(fjx0,tx);
1740 fjy0 = _mm_add_pd(fjy0,ty);
1741 fjz0 = _mm_add_pd(fjz0,tz);
1743 /**************************
1744 * CALCULATE INTERACTIONS *
1745 **************************/
1747 r21 = _mm_mul_pd(rsq21,rinv21);
1749 /* Calculate table index by multiplying r with table scale and truncate to integer */
1750 rt = _mm_mul_pd(r21,vftabscale);
1751 vfitab = _mm_cvttpd_epi32(rt);
1752 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1753 vfitab = _mm_slli_epi32(vfitab,2);
1755 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1756 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1757 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1758 GMX_MM_TRANSPOSE2_PD(Y,F);
1759 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1760 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1761 GMX_MM_TRANSPOSE2_PD(G,H);
1762 Heps = _mm_mul_pd(vfeps,H);
1763 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1764 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1765 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
1769 /* Calculate temporary vectorial force */
1770 tx = _mm_mul_pd(fscal,dx21);
1771 ty = _mm_mul_pd(fscal,dy21);
1772 tz = _mm_mul_pd(fscal,dz21);
1774 /* Update vectorial force */
1775 fix2 = _mm_add_pd(fix2,tx);
1776 fiy2 = _mm_add_pd(fiy2,ty);
1777 fiz2 = _mm_add_pd(fiz2,tz);
1779 fjx1 = _mm_add_pd(fjx1,tx);
1780 fjy1 = _mm_add_pd(fjy1,ty);
1781 fjz1 = _mm_add_pd(fjz1,tz);
1783 /**************************
1784 * CALCULATE INTERACTIONS *
1785 **************************/
1787 r22 = _mm_mul_pd(rsq22,rinv22);
1789 /* Calculate table index by multiplying r with table scale and truncate to integer */
1790 rt = _mm_mul_pd(r22,vftabscale);
1791 vfitab = _mm_cvttpd_epi32(rt);
1792 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1793 vfitab = _mm_slli_epi32(vfitab,2);
1795 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1796 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1797 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1798 GMX_MM_TRANSPOSE2_PD(Y,F);
1799 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1800 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1801 GMX_MM_TRANSPOSE2_PD(G,H);
1802 Heps = _mm_mul_pd(vfeps,H);
1803 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1804 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1805 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
1809 /* Calculate temporary vectorial force */
1810 tx = _mm_mul_pd(fscal,dx22);
1811 ty = _mm_mul_pd(fscal,dy22);
1812 tz = _mm_mul_pd(fscal,dz22);
1814 /* Update vectorial force */
1815 fix2 = _mm_add_pd(fix2,tx);
1816 fiy2 = _mm_add_pd(fiy2,ty);
1817 fiz2 = _mm_add_pd(fiz2,tz);
1819 fjx2 = _mm_add_pd(fjx2,tx);
1820 fjy2 = _mm_add_pd(fjy2,ty);
1821 fjz2 = _mm_add_pd(fjz2,tz);
1823 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1825 /* Inner loop uses 359 flops */
1828 if(jidx<j_index_end)
1832 j_coord_offsetA = DIM*jnrA;
1834 /* load j atom coordinates */
1835 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1836 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1838 /* Calculate displacement vector */
1839 dx00 = _mm_sub_pd(ix0,jx0);
1840 dy00 = _mm_sub_pd(iy0,jy0);
1841 dz00 = _mm_sub_pd(iz0,jz0);
1842 dx01 = _mm_sub_pd(ix0,jx1);
1843 dy01 = _mm_sub_pd(iy0,jy1);
1844 dz01 = _mm_sub_pd(iz0,jz1);
1845 dx02 = _mm_sub_pd(ix0,jx2);
1846 dy02 = _mm_sub_pd(iy0,jy2);
1847 dz02 = _mm_sub_pd(iz0,jz2);
1848 dx10 = _mm_sub_pd(ix1,jx0);
1849 dy10 = _mm_sub_pd(iy1,jy0);
1850 dz10 = _mm_sub_pd(iz1,jz0);
1851 dx11 = _mm_sub_pd(ix1,jx1);
1852 dy11 = _mm_sub_pd(iy1,jy1);
1853 dz11 = _mm_sub_pd(iz1,jz1);
1854 dx12 = _mm_sub_pd(ix1,jx2);
1855 dy12 = _mm_sub_pd(iy1,jy2);
1856 dz12 = _mm_sub_pd(iz1,jz2);
1857 dx20 = _mm_sub_pd(ix2,jx0);
1858 dy20 = _mm_sub_pd(iy2,jy0);
1859 dz20 = _mm_sub_pd(iz2,jz0);
1860 dx21 = _mm_sub_pd(ix2,jx1);
1861 dy21 = _mm_sub_pd(iy2,jy1);
1862 dz21 = _mm_sub_pd(iz2,jz1);
1863 dx22 = _mm_sub_pd(ix2,jx2);
1864 dy22 = _mm_sub_pd(iy2,jy2);
1865 dz22 = _mm_sub_pd(iz2,jz2);
1867 /* Calculate squared distance and things based on it */
1868 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1869 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1870 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1871 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1872 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1873 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1874 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1875 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1876 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1878 rinv00 = sse2_invsqrt_d(rsq00);
1879 rinv01 = sse2_invsqrt_d(rsq01);
1880 rinv02 = sse2_invsqrt_d(rsq02);
1881 rinv10 = sse2_invsqrt_d(rsq10);
1882 rinv11 = sse2_invsqrt_d(rsq11);
1883 rinv12 = sse2_invsqrt_d(rsq12);
1884 rinv20 = sse2_invsqrt_d(rsq20);
1885 rinv21 = sse2_invsqrt_d(rsq21);
1886 rinv22 = sse2_invsqrt_d(rsq22);
1888 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1890 fjx0 = _mm_setzero_pd();
1891 fjy0 = _mm_setzero_pd();
1892 fjz0 = _mm_setzero_pd();
1893 fjx1 = _mm_setzero_pd();
1894 fjy1 = _mm_setzero_pd();
1895 fjz1 = _mm_setzero_pd();
1896 fjx2 = _mm_setzero_pd();
1897 fjy2 = _mm_setzero_pd();
1898 fjz2 = _mm_setzero_pd();
1900 /**************************
1901 * CALCULATE INTERACTIONS *
1902 **************************/
1904 r00 = _mm_mul_pd(rsq00,rinv00);
1906 /* Calculate table index by multiplying r with table scale and truncate to integer */
1907 rt = _mm_mul_pd(r00,vftabscale);
1908 vfitab = _mm_cvttpd_epi32(rt);
1909 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1910 vfitab = _mm_slli_epi32(vfitab,2);
1912 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1913 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1914 F = _mm_setzero_pd();
1915 GMX_MM_TRANSPOSE2_PD(Y,F);
1916 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1917 H = _mm_setzero_pd();
1918 GMX_MM_TRANSPOSE2_PD(G,H);
1919 Heps = _mm_mul_pd(vfeps,H);
1920 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1921 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1922 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
1924 /* LENNARD-JONES DISPERSION/REPULSION */
1926 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1927 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1929 fscal = _mm_add_pd(felec,fvdw);
1931 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1933 /* Calculate temporary vectorial force */
1934 tx = _mm_mul_pd(fscal,dx00);
1935 ty = _mm_mul_pd(fscal,dy00);
1936 tz = _mm_mul_pd(fscal,dz00);
1938 /* Update vectorial force */
1939 fix0 = _mm_add_pd(fix0,tx);
1940 fiy0 = _mm_add_pd(fiy0,ty);
1941 fiz0 = _mm_add_pd(fiz0,tz);
1943 fjx0 = _mm_add_pd(fjx0,tx);
1944 fjy0 = _mm_add_pd(fjy0,ty);
1945 fjz0 = _mm_add_pd(fjz0,tz);
1947 /**************************
1948 * CALCULATE INTERACTIONS *
1949 **************************/
1951 r01 = _mm_mul_pd(rsq01,rinv01);
1953 /* Calculate table index by multiplying r with table scale and truncate to integer */
1954 rt = _mm_mul_pd(r01,vftabscale);
1955 vfitab = _mm_cvttpd_epi32(rt);
1956 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1957 vfitab = _mm_slli_epi32(vfitab,2);
1959 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1960 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1961 F = _mm_setzero_pd();
1962 GMX_MM_TRANSPOSE2_PD(Y,F);
1963 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1964 H = _mm_setzero_pd();
1965 GMX_MM_TRANSPOSE2_PD(G,H);
1966 Heps = _mm_mul_pd(vfeps,H);
1967 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1968 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1969 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq01,FF),_mm_mul_pd(vftabscale,rinv01)));
1973 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1975 /* Calculate temporary vectorial force */
1976 tx = _mm_mul_pd(fscal,dx01);
1977 ty = _mm_mul_pd(fscal,dy01);
1978 tz = _mm_mul_pd(fscal,dz01);
1980 /* Update vectorial force */
1981 fix0 = _mm_add_pd(fix0,tx);
1982 fiy0 = _mm_add_pd(fiy0,ty);
1983 fiz0 = _mm_add_pd(fiz0,tz);
1985 fjx1 = _mm_add_pd(fjx1,tx);
1986 fjy1 = _mm_add_pd(fjy1,ty);
1987 fjz1 = _mm_add_pd(fjz1,tz);
1989 /**************************
1990 * CALCULATE INTERACTIONS *
1991 **************************/
1993 r02 = _mm_mul_pd(rsq02,rinv02);
1995 /* Calculate table index by multiplying r with table scale and truncate to integer */
1996 rt = _mm_mul_pd(r02,vftabscale);
1997 vfitab = _mm_cvttpd_epi32(rt);
1998 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1999 vfitab = _mm_slli_epi32(vfitab,2);
2001 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2002 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2003 F = _mm_setzero_pd();
2004 GMX_MM_TRANSPOSE2_PD(Y,F);
2005 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2006 H = _mm_setzero_pd();
2007 GMX_MM_TRANSPOSE2_PD(G,H);
2008 Heps = _mm_mul_pd(vfeps,H);
2009 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2010 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2011 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq02,FF),_mm_mul_pd(vftabscale,rinv02)));
2015 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2017 /* Calculate temporary vectorial force */
2018 tx = _mm_mul_pd(fscal,dx02);
2019 ty = _mm_mul_pd(fscal,dy02);
2020 tz = _mm_mul_pd(fscal,dz02);
2022 /* Update vectorial force */
2023 fix0 = _mm_add_pd(fix0,tx);
2024 fiy0 = _mm_add_pd(fiy0,ty);
2025 fiz0 = _mm_add_pd(fiz0,tz);
2027 fjx2 = _mm_add_pd(fjx2,tx);
2028 fjy2 = _mm_add_pd(fjy2,ty);
2029 fjz2 = _mm_add_pd(fjz2,tz);
2031 /**************************
2032 * CALCULATE INTERACTIONS *
2033 **************************/
2035 r10 = _mm_mul_pd(rsq10,rinv10);
2037 /* Calculate table index by multiplying r with table scale and truncate to integer */
2038 rt = _mm_mul_pd(r10,vftabscale);
2039 vfitab = _mm_cvttpd_epi32(rt);
2040 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
2041 vfitab = _mm_slli_epi32(vfitab,2);
2043 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2044 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2045 F = _mm_setzero_pd();
2046 GMX_MM_TRANSPOSE2_PD(Y,F);
2047 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2048 H = _mm_setzero_pd();
2049 GMX_MM_TRANSPOSE2_PD(G,H);
2050 Heps = _mm_mul_pd(vfeps,H);
2051 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2052 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2053 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq10,FF),_mm_mul_pd(vftabscale,rinv10)));
2057 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2059 /* Calculate temporary vectorial force */
2060 tx = _mm_mul_pd(fscal,dx10);
2061 ty = _mm_mul_pd(fscal,dy10);
2062 tz = _mm_mul_pd(fscal,dz10);
2064 /* Update vectorial force */
2065 fix1 = _mm_add_pd(fix1,tx);
2066 fiy1 = _mm_add_pd(fiy1,ty);
2067 fiz1 = _mm_add_pd(fiz1,tz);
2069 fjx0 = _mm_add_pd(fjx0,tx);
2070 fjy0 = _mm_add_pd(fjy0,ty);
2071 fjz0 = _mm_add_pd(fjz0,tz);
2073 /**************************
2074 * CALCULATE INTERACTIONS *
2075 **************************/
2077 r11 = _mm_mul_pd(rsq11,rinv11);
2079 /* Calculate table index by multiplying r with table scale and truncate to integer */
2080 rt = _mm_mul_pd(r11,vftabscale);
2081 vfitab = _mm_cvttpd_epi32(rt);
2082 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
2083 vfitab = _mm_slli_epi32(vfitab,2);
2085 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2086 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2087 F = _mm_setzero_pd();
2088 GMX_MM_TRANSPOSE2_PD(Y,F);
2089 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2090 H = _mm_setzero_pd();
2091 GMX_MM_TRANSPOSE2_PD(G,H);
2092 Heps = _mm_mul_pd(vfeps,H);
2093 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2094 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2095 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
2099 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2101 /* Calculate temporary vectorial force */
2102 tx = _mm_mul_pd(fscal,dx11);
2103 ty = _mm_mul_pd(fscal,dy11);
2104 tz = _mm_mul_pd(fscal,dz11);
2106 /* Update vectorial force */
2107 fix1 = _mm_add_pd(fix1,tx);
2108 fiy1 = _mm_add_pd(fiy1,ty);
2109 fiz1 = _mm_add_pd(fiz1,tz);
2111 fjx1 = _mm_add_pd(fjx1,tx);
2112 fjy1 = _mm_add_pd(fjy1,ty);
2113 fjz1 = _mm_add_pd(fjz1,tz);
2115 /**************************
2116 * CALCULATE INTERACTIONS *
2117 **************************/
2119 r12 = _mm_mul_pd(rsq12,rinv12);
2121 /* Calculate table index by multiplying r with table scale and truncate to integer */
2122 rt = _mm_mul_pd(r12,vftabscale);
2123 vfitab = _mm_cvttpd_epi32(rt);
2124 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
2125 vfitab = _mm_slli_epi32(vfitab,2);
2127 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2128 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2129 F = _mm_setzero_pd();
2130 GMX_MM_TRANSPOSE2_PD(Y,F);
2131 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2132 H = _mm_setzero_pd();
2133 GMX_MM_TRANSPOSE2_PD(G,H);
2134 Heps = _mm_mul_pd(vfeps,H);
2135 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2136 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2137 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
2141 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2143 /* Calculate temporary vectorial force */
2144 tx = _mm_mul_pd(fscal,dx12);
2145 ty = _mm_mul_pd(fscal,dy12);
2146 tz = _mm_mul_pd(fscal,dz12);
2148 /* Update vectorial force */
2149 fix1 = _mm_add_pd(fix1,tx);
2150 fiy1 = _mm_add_pd(fiy1,ty);
2151 fiz1 = _mm_add_pd(fiz1,tz);
2153 fjx2 = _mm_add_pd(fjx2,tx);
2154 fjy2 = _mm_add_pd(fjy2,ty);
2155 fjz2 = _mm_add_pd(fjz2,tz);
2157 /**************************
2158 * CALCULATE INTERACTIONS *
2159 **************************/
2161 r20 = _mm_mul_pd(rsq20,rinv20);
2163 /* Calculate table index by multiplying r with table scale and truncate to integer */
2164 rt = _mm_mul_pd(r20,vftabscale);
2165 vfitab = _mm_cvttpd_epi32(rt);
2166 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
2167 vfitab = _mm_slli_epi32(vfitab,2);
2169 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2170 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2171 F = _mm_setzero_pd();
2172 GMX_MM_TRANSPOSE2_PD(Y,F);
2173 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2174 H = _mm_setzero_pd();
2175 GMX_MM_TRANSPOSE2_PD(G,H);
2176 Heps = _mm_mul_pd(vfeps,H);
2177 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2178 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2179 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq20,FF),_mm_mul_pd(vftabscale,rinv20)));
2183 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2185 /* Calculate temporary vectorial force */
2186 tx = _mm_mul_pd(fscal,dx20);
2187 ty = _mm_mul_pd(fscal,dy20);
2188 tz = _mm_mul_pd(fscal,dz20);
2190 /* Update vectorial force */
2191 fix2 = _mm_add_pd(fix2,tx);
2192 fiy2 = _mm_add_pd(fiy2,ty);
2193 fiz2 = _mm_add_pd(fiz2,tz);
2195 fjx0 = _mm_add_pd(fjx0,tx);
2196 fjy0 = _mm_add_pd(fjy0,ty);
2197 fjz0 = _mm_add_pd(fjz0,tz);
2199 /**************************
2200 * CALCULATE INTERACTIONS *
2201 **************************/
2203 r21 = _mm_mul_pd(rsq21,rinv21);
2205 /* Calculate table index by multiplying r with table scale and truncate to integer */
2206 rt = _mm_mul_pd(r21,vftabscale);
2207 vfitab = _mm_cvttpd_epi32(rt);
2208 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
2209 vfitab = _mm_slli_epi32(vfitab,2);
2211 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2212 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2213 F = _mm_setzero_pd();
2214 GMX_MM_TRANSPOSE2_PD(Y,F);
2215 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2216 H = _mm_setzero_pd();
2217 GMX_MM_TRANSPOSE2_PD(G,H);
2218 Heps = _mm_mul_pd(vfeps,H);
2219 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2220 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2221 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
2225 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2227 /* Calculate temporary vectorial force */
2228 tx = _mm_mul_pd(fscal,dx21);
2229 ty = _mm_mul_pd(fscal,dy21);
2230 tz = _mm_mul_pd(fscal,dz21);
2232 /* Update vectorial force */
2233 fix2 = _mm_add_pd(fix2,tx);
2234 fiy2 = _mm_add_pd(fiy2,ty);
2235 fiz2 = _mm_add_pd(fiz2,tz);
2237 fjx1 = _mm_add_pd(fjx1,tx);
2238 fjy1 = _mm_add_pd(fjy1,ty);
2239 fjz1 = _mm_add_pd(fjz1,tz);
2241 /**************************
2242 * CALCULATE INTERACTIONS *
2243 **************************/
2245 r22 = _mm_mul_pd(rsq22,rinv22);
2247 /* Calculate table index by multiplying r with table scale and truncate to integer */
2248 rt = _mm_mul_pd(r22,vftabscale);
2249 vfitab = _mm_cvttpd_epi32(rt);
2250 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
2251 vfitab = _mm_slli_epi32(vfitab,2);
2253 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2254 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
2255 F = _mm_setzero_pd();
2256 GMX_MM_TRANSPOSE2_PD(Y,F);
2257 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
2258 H = _mm_setzero_pd();
2259 GMX_MM_TRANSPOSE2_PD(G,H);
2260 Heps = _mm_mul_pd(vfeps,H);
2261 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
2262 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
2263 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
2267 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2269 /* Calculate temporary vectorial force */
2270 tx = _mm_mul_pd(fscal,dx22);
2271 ty = _mm_mul_pd(fscal,dy22);
2272 tz = _mm_mul_pd(fscal,dz22);
2274 /* Update vectorial force */
2275 fix2 = _mm_add_pd(fix2,tx);
2276 fiy2 = _mm_add_pd(fiy2,ty);
2277 fiz2 = _mm_add_pd(fiz2,tz);
2279 fjx2 = _mm_add_pd(fjx2,tx);
2280 fjy2 = _mm_add_pd(fjy2,ty);
2281 fjz2 = _mm_add_pd(fjz2,tz);
2283 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2285 /* Inner loop uses 359 flops */
2288 /* End of innermost loop */
2290 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2291 f+i_coord_offset,fshift+i_shift_offset);
2293 /* Increment number of inner iterations */
2294 inneriter += j_index_end - j_index_start;
2296 /* Outer loop uses 18 flops */
2299 /* Increment number of outer iterations */
2302 /* Update outer/inner flops */
2304 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*359);