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36 * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
50 #include "kernelutil_x86_avx_128_fma_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4W4_VF_avx_128_fma_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwCSTab_GeomW4W4_VF_avx_128_fma_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
90 int vdwjidx0A,vdwjidx0B;
91 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 int vdwjidx1A,vdwjidx1B;
93 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
94 int vdwjidx2A,vdwjidx2B;
95 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
96 int vdwjidx3A,vdwjidx3B;
97 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
98 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
99 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
100 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
101 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
102 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
103 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
104 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
105 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
106 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
107 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
108 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
111 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
114 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
115 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
117 __m128i ifour = _mm_set1_epi32(4);
118 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
121 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
123 __m128d dummy_mask,cutoff_mask;
124 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
125 __m128d one = _mm_set1_pd(1.0);
126 __m128d two = _mm_set1_pd(2.0);
132 jindex = nlist->jindex;
134 shiftidx = nlist->shift;
136 shiftvec = fr->shift_vec[0];
137 fshift = fr->fshift[0];
138 facel = _mm_set1_pd(fr->epsfac);
139 charge = mdatoms->chargeA;
140 nvdwtype = fr->ntype;
142 vdwtype = mdatoms->typeA;
144 vftab = kernel_data->table_vdw->data;
145 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
147 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
148 ewtab = fr->ic->tabq_coul_FDV0;
149 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
150 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
152 /* Setup water-specific parameters */
153 inr = nlist->iinr[0];
154 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
155 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
156 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
157 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
159 jq1 = _mm_set1_pd(charge[inr+1]);
160 jq2 = _mm_set1_pd(charge[inr+2]);
161 jq3 = _mm_set1_pd(charge[inr+3]);
162 vdwjidx0A = 2*vdwtype[inr+0];
163 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
164 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
165 qq11 = _mm_mul_pd(iq1,jq1);
166 qq12 = _mm_mul_pd(iq1,jq2);
167 qq13 = _mm_mul_pd(iq1,jq3);
168 qq21 = _mm_mul_pd(iq2,jq1);
169 qq22 = _mm_mul_pd(iq2,jq2);
170 qq23 = _mm_mul_pd(iq2,jq3);
171 qq31 = _mm_mul_pd(iq3,jq1);
172 qq32 = _mm_mul_pd(iq3,jq2);
173 qq33 = _mm_mul_pd(iq3,jq3);
175 /* Avoid stupid compiler warnings */
183 /* Start outer loop over neighborlists */
184 for(iidx=0; iidx<nri; iidx++)
186 /* Load shift vector for this list */
187 i_shift_offset = DIM*shiftidx[iidx];
189 /* Load limits for loop over neighbors */
190 j_index_start = jindex[iidx];
191 j_index_end = jindex[iidx+1];
193 /* Get outer coordinate index */
195 i_coord_offset = DIM*inr;
197 /* Load i particle coords and add shift vector */
198 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
199 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
201 fix0 = _mm_setzero_pd();
202 fiy0 = _mm_setzero_pd();
203 fiz0 = _mm_setzero_pd();
204 fix1 = _mm_setzero_pd();
205 fiy1 = _mm_setzero_pd();
206 fiz1 = _mm_setzero_pd();
207 fix2 = _mm_setzero_pd();
208 fiy2 = _mm_setzero_pd();
209 fiz2 = _mm_setzero_pd();
210 fix3 = _mm_setzero_pd();
211 fiy3 = _mm_setzero_pd();
212 fiz3 = _mm_setzero_pd();
214 /* Reset potential sums */
215 velecsum = _mm_setzero_pd();
216 vvdwsum = _mm_setzero_pd();
218 /* Start inner kernel loop */
219 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
222 /* Get j neighbor index, and coordinate index */
225 j_coord_offsetA = DIM*jnrA;
226 j_coord_offsetB = DIM*jnrB;
228 /* load j atom coordinates */
229 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
230 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
231 &jy2,&jz2,&jx3,&jy3,&jz3);
233 /* Calculate displacement vector */
234 dx00 = _mm_sub_pd(ix0,jx0);
235 dy00 = _mm_sub_pd(iy0,jy0);
236 dz00 = _mm_sub_pd(iz0,jz0);
237 dx11 = _mm_sub_pd(ix1,jx1);
238 dy11 = _mm_sub_pd(iy1,jy1);
239 dz11 = _mm_sub_pd(iz1,jz1);
240 dx12 = _mm_sub_pd(ix1,jx2);
241 dy12 = _mm_sub_pd(iy1,jy2);
242 dz12 = _mm_sub_pd(iz1,jz2);
243 dx13 = _mm_sub_pd(ix1,jx3);
244 dy13 = _mm_sub_pd(iy1,jy3);
245 dz13 = _mm_sub_pd(iz1,jz3);
246 dx21 = _mm_sub_pd(ix2,jx1);
247 dy21 = _mm_sub_pd(iy2,jy1);
248 dz21 = _mm_sub_pd(iz2,jz1);
249 dx22 = _mm_sub_pd(ix2,jx2);
250 dy22 = _mm_sub_pd(iy2,jy2);
251 dz22 = _mm_sub_pd(iz2,jz2);
252 dx23 = _mm_sub_pd(ix2,jx3);
253 dy23 = _mm_sub_pd(iy2,jy3);
254 dz23 = _mm_sub_pd(iz2,jz3);
255 dx31 = _mm_sub_pd(ix3,jx1);
256 dy31 = _mm_sub_pd(iy3,jy1);
257 dz31 = _mm_sub_pd(iz3,jz1);
258 dx32 = _mm_sub_pd(ix3,jx2);
259 dy32 = _mm_sub_pd(iy3,jy2);
260 dz32 = _mm_sub_pd(iz3,jz2);
261 dx33 = _mm_sub_pd(ix3,jx3);
262 dy33 = _mm_sub_pd(iy3,jy3);
263 dz33 = _mm_sub_pd(iz3,jz3);
265 /* Calculate squared distance and things based on it */
266 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
267 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
268 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
269 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
270 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
271 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
272 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
273 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
274 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
275 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
277 rinv00 = gmx_mm_invsqrt_pd(rsq00);
278 rinv11 = gmx_mm_invsqrt_pd(rsq11);
279 rinv12 = gmx_mm_invsqrt_pd(rsq12);
280 rinv13 = gmx_mm_invsqrt_pd(rsq13);
281 rinv21 = gmx_mm_invsqrt_pd(rsq21);
282 rinv22 = gmx_mm_invsqrt_pd(rsq22);
283 rinv23 = gmx_mm_invsqrt_pd(rsq23);
284 rinv31 = gmx_mm_invsqrt_pd(rsq31);
285 rinv32 = gmx_mm_invsqrt_pd(rsq32);
286 rinv33 = gmx_mm_invsqrt_pd(rsq33);
288 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
289 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
290 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
291 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
292 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
293 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
294 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
295 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
296 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
298 fjx0 = _mm_setzero_pd();
299 fjy0 = _mm_setzero_pd();
300 fjz0 = _mm_setzero_pd();
301 fjx1 = _mm_setzero_pd();
302 fjy1 = _mm_setzero_pd();
303 fjz1 = _mm_setzero_pd();
304 fjx2 = _mm_setzero_pd();
305 fjy2 = _mm_setzero_pd();
306 fjz2 = _mm_setzero_pd();
307 fjx3 = _mm_setzero_pd();
308 fjy3 = _mm_setzero_pd();
309 fjz3 = _mm_setzero_pd();
311 /**************************
312 * CALCULATE INTERACTIONS *
313 **************************/
315 r00 = _mm_mul_pd(rsq00,rinv00);
317 /* Calculate table index by multiplying r with table scale and truncate to integer */
318 rt = _mm_mul_pd(r00,vftabscale);
319 vfitab = _mm_cvttpd_epi32(rt);
321 vfeps = _mm_frcz_pd(rt);
323 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
325 twovfeps = _mm_add_pd(vfeps,vfeps);
326 vfitab = _mm_slli_epi32(vfitab,3);
328 /* CUBIC SPLINE TABLE DISPERSION */
329 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
330 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
331 GMX_MM_TRANSPOSE2_PD(Y,F);
332 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
333 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
334 GMX_MM_TRANSPOSE2_PD(G,H);
335 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
336 VV = _mm_macc_pd(vfeps,Fp,Y);
337 vvdw6 = _mm_mul_pd(c6_00,VV);
338 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
339 fvdw6 = _mm_mul_pd(c6_00,FF);
341 /* CUBIC SPLINE TABLE REPULSION */
342 vfitab = _mm_add_epi32(vfitab,ifour);
343 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
344 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
345 GMX_MM_TRANSPOSE2_PD(Y,F);
346 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
347 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
348 GMX_MM_TRANSPOSE2_PD(G,H);
349 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
350 VV = _mm_macc_pd(vfeps,Fp,Y);
351 vvdw12 = _mm_mul_pd(c12_00,VV);
352 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
353 fvdw12 = _mm_mul_pd(c12_00,FF);
354 vvdw = _mm_add_pd(vvdw12,vvdw6);
355 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
357 /* Update potential sum for this i atom from the interaction with this j atom. */
358 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
362 /* Update vectorial force */
363 fix0 = _mm_macc_pd(dx00,fscal,fix0);
364 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
365 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
367 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
368 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
369 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
371 /**************************
372 * CALCULATE INTERACTIONS *
373 **************************/
375 r11 = _mm_mul_pd(rsq11,rinv11);
377 /* EWALD ELECTROSTATICS */
379 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
380 ewrt = _mm_mul_pd(r11,ewtabscale);
381 ewitab = _mm_cvttpd_epi32(ewrt);
383 eweps = _mm_frcz_pd(ewrt);
385 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
387 twoeweps = _mm_add_pd(eweps,eweps);
388 ewitab = _mm_slli_epi32(ewitab,2);
389 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
390 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
391 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
392 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
393 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
394 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
395 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
396 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
397 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
398 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
400 /* Update potential sum for this i atom from the interaction with this j atom. */
401 velecsum = _mm_add_pd(velecsum,velec);
405 /* Update vectorial force */
406 fix1 = _mm_macc_pd(dx11,fscal,fix1);
407 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
408 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
410 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
411 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
412 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
414 /**************************
415 * CALCULATE INTERACTIONS *
416 **************************/
418 r12 = _mm_mul_pd(rsq12,rinv12);
420 /* EWALD ELECTROSTATICS */
422 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
423 ewrt = _mm_mul_pd(r12,ewtabscale);
424 ewitab = _mm_cvttpd_epi32(ewrt);
426 eweps = _mm_frcz_pd(ewrt);
428 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
430 twoeweps = _mm_add_pd(eweps,eweps);
431 ewitab = _mm_slli_epi32(ewitab,2);
432 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
433 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
434 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
435 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
436 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
437 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
438 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
439 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
440 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
441 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
443 /* Update potential sum for this i atom from the interaction with this j atom. */
444 velecsum = _mm_add_pd(velecsum,velec);
448 /* Update vectorial force */
449 fix1 = _mm_macc_pd(dx12,fscal,fix1);
450 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
451 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
453 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
454 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
455 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
457 /**************************
458 * CALCULATE INTERACTIONS *
459 **************************/
461 r13 = _mm_mul_pd(rsq13,rinv13);
463 /* EWALD ELECTROSTATICS */
465 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
466 ewrt = _mm_mul_pd(r13,ewtabscale);
467 ewitab = _mm_cvttpd_epi32(ewrt);
469 eweps = _mm_frcz_pd(ewrt);
471 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
473 twoeweps = _mm_add_pd(eweps,eweps);
474 ewitab = _mm_slli_epi32(ewitab,2);
475 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
476 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
477 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
478 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
479 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
480 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
481 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
482 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
483 velec = _mm_mul_pd(qq13,_mm_sub_pd(rinv13,velec));
484 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
486 /* Update potential sum for this i atom from the interaction with this j atom. */
487 velecsum = _mm_add_pd(velecsum,velec);
491 /* Update vectorial force */
492 fix1 = _mm_macc_pd(dx13,fscal,fix1);
493 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
494 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
496 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
497 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
498 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
500 /**************************
501 * CALCULATE INTERACTIONS *
502 **************************/
504 r21 = _mm_mul_pd(rsq21,rinv21);
506 /* EWALD ELECTROSTATICS */
508 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
509 ewrt = _mm_mul_pd(r21,ewtabscale);
510 ewitab = _mm_cvttpd_epi32(ewrt);
512 eweps = _mm_frcz_pd(ewrt);
514 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
516 twoeweps = _mm_add_pd(eweps,eweps);
517 ewitab = _mm_slli_epi32(ewitab,2);
518 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
519 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
520 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
521 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
522 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
523 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
524 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
525 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
526 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
527 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
529 /* Update potential sum for this i atom from the interaction with this j atom. */
530 velecsum = _mm_add_pd(velecsum,velec);
534 /* Update vectorial force */
535 fix2 = _mm_macc_pd(dx21,fscal,fix2);
536 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
537 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
539 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
540 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
541 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
543 /**************************
544 * CALCULATE INTERACTIONS *
545 **************************/
547 r22 = _mm_mul_pd(rsq22,rinv22);
549 /* EWALD ELECTROSTATICS */
551 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
552 ewrt = _mm_mul_pd(r22,ewtabscale);
553 ewitab = _mm_cvttpd_epi32(ewrt);
555 eweps = _mm_frcz_pd(ewrt);
557 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
559 twoeweps = _mm_add_pd(eweps,eweps);
560 ewitab = _mm_slli_epi32(ewitab,2);
561 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
562 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
563 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
564 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
565 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
566 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
567 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
568 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
569 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
570 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
572 /* Update potential sum for this i atom from the interaction with this j atom. */
573 velecsum = _mm_add_pd(velecsum,velec);
577 /* Update vectorial force */
578 fix2 = _mm_macc_pd(dx22,fscal,fix2);
579 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
580 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
582 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
583 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
584 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
586 /**************************
587 * CALCULATE INTERACTIONS *
588 **************************/
590 r23 = _mm_mul_pd(rsq23,rinv23);
592 /* EWALD ELECTROSTATICS */
594 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
595 ewrt = _mm_mul_pd(r23,ewtabscale);
596 ewitab = _mm_cvttpd_epi32(ewrt);
598 eweps = _mm_frcz_pd(ewrt);
600 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
602 twoeweps = _mm_add_pd(eweps,eweps);
603 ewitab = _mm_slli_epi32(ewitab,2);
604 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
605 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
606 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
607 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
608 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
609 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
610 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
611 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
612 velec = _mm_mul_pd(qq23,_mm_sub_pd(rinv23,velec));
613 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
615 /* Update potential sum for this i atom from the interaction with this j atom. */
616 velecsum = _mm_add_pd(velecsum,velec);
620 /* Update vectorial force */
621 fix2 = _mm_macc_pd(dx23,fscal,fix2);
622 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
623 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
625 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
626 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
627 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
629 /**************************
630 * CALCULATE INTERACTIONS *
631 **************************/
633 r31 = _mm_mul_pd(rsq31,rinv31);
635 /* EWALD ELECTROSTATICS */
637 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
638 ewrt = _mm_mul_pd(r31,ewtabscale);
639 ewitab = _mm_cvttpd_epi32(ewrt);
641 eweps = _mm_frcz_pd(ewrt);
643 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
645 twoeweps = _mm_add_pd(eweps,eweps);
646 ewitab = _mm_slli_epi32(ewitab,2);
647 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
648 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
649 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
650 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
651 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
652 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
653 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
654 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
655 velec = _mm_mul_pd(qq31,_mm_sub_pd(rinv31,velec));
656 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
658 /* Update potential sum for this i atom from the interaction with this j atom. */
659 velecsum = _mm_add_pd(velecsum,velec);
663 /* Update vectorial force */
664 fix3 = _mm_macc_pd(dx31,fscal,fix3);
665 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
666 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
668 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
669 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
670 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
672 /**************************
673 * CALCULATE INTERACTIONS *
674 **************************/
676 r32 = _mm_mul_pd(rsq32,rinv32);
678 /* EWALD ELECTROSTATICS */
680 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
681 ewrt = _mm_mul_pd(r32,ewtabscale);
682 ewitab = _mm_cvttpd_epi32(ewrt);
684 eweps = _mm_frcz_pd(ewrt);
686 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
688 twoeweps = _mm_add_pd(eweps,eweps);
689 ewitab = _mm_slli_epi32(ewitab,2);
690 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
691 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
692 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
693 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
694 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
695 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
696 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
697 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
698 velec = _mm_mul_pd(qq32,_mm_sub_pd(rinv32,velec));
699 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
701 /* Update potential sum for this i atom from the interaction with this j atom. */
702 velecsum = _mm_add_pd(velecsum,velec);
706 /* Update vectorial force */
707 fix3 = _mm_macc_pd(dx32,fscal,fix3);
708 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
709 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
711 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
712 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
713 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
715 /**************************
716 * CALCULATE INTERACTIONS *
717 **************************/
719 r33 = _mm_mul_pd(rsq33,rinv33);
721 /* EWALD ELECTROSTATICS */
723 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
724 ewrt = _mm_mul_pd(r33,ewtabscale);
725 ewitab = _mm_cvttpd_epi32(ewrt);
727 eweps = _mm_frcz_pd(ewrt);
729 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
731 twoeweps = _mm_add_pd(eweps,eweps);
732 ewitab = _mm_slli_epi32(ewitab,2);
733 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
734 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
735 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
736 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
737 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
738 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
739 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
740 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
741 velec = _mm_mul_pd(qq33,_mm_sub_pd(rinv33,velec));
742 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
744 /* Update potential sum for this i atom from the interaction with this j atom. */
745 velecsum = _mm_add_pd(velecsum,velec);
749 /* Update vectorial force */
750 fix3 = _mm_macc_pd(dx33,fscal,fix3);
751 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
752 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
754 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
755 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
756 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
758 gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
760 /* Inner loop uses 458 flops */
767 j_coord_offsetA = DIM*jnrA;
769 /* load j atom coordinates */
770 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
771 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
772 &jy2,&jz2,&jx3,&jy3,&jz3);
774 /* Calculate displacement vector */
775 dx00 = _mm_sub_pd(ix0,jx0);
776 dy00 = _mm_sub_pd(iy0,jy0);
777 dz00 = _mm_sub_pd(iz0,jz0);
778 dx11 = _mm_sub_pd(ix1,jx1);
779 dy11 = _mm_sub_pd(iy1,jy1);
780 dz11 = _mm_sub_pd(iz1,jz1);
781 dx12 = _mm_sub_pd(ix1,jx2);
782 dy12 = _mm_sub_pd(iy1,jy2);
783 dz12 = _mm_sub_pd(iz1,jz2);
784 dx13 = _mm_sub_pd(ix1,jx3);
785 dy13 = _mm_sub_pd(iy1,jy3);
786 dz13 = _mm_sub_pd(iz1,jz3);
787 dx21 = _mm_sub_pd(ix2,jx1);
788 dy21 = _mm_sub_pd(iy2,jy1);
789 dz21 = _mm_sub_pd(iz2,jz1);
790 dx22 = _mm_sub_pd(ix2,jx2);
791 dy22 = _mm_sub_pd(iy2,jy2);
792 dz22 = _mm_sub_pd(iz2,jz2);
793 dx23 = _mm_sub_pd(ix2,jx3);
794 dy23 = _mm_sub_pd(iy2,jy3);
795 dz23 = _mm_sub_pd(iz2,jz3);
796 dx31 = _mm_sub_pd(ix3,jx1);
797 dy31 = _mm_sub_pd(iy3,jy1);
798 dz31 = _mm_sub_pd(iz3,jz1);
799 dx32 = _mm_sub_pd(ix3,jx2);
800 dy32 = _mm_sub_pd(iy3,jy2);
801 dz32 = _mm_sub_pd(iz3,jz2);
802 dx33 = _mm_sub_pd(ix3,jx3);
803 dy33 = _mm_sub_pd(iy3,jy3);
804 dz33 = _mm_sub_pd(iz3,jz3);
806 /* Calculate squared distance and things based on it */
807 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
808 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
809 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
810 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
811 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
812 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
813 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
814 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
815 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
816 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
818 rinv00 = gmx_mm_invsqrt_pd(rsq00);
819 rinv11 = gmx_mm_invsqrt_pd(rsq11);
820 rinv12 = gmx_mm_invsqrt_pd(rsq12);
821 rinv13 = gmx_mm_invsqrt_pd(rsq13);
822 rinv21 = gmx_mm_invsqrt_pd(rsq21);
823 rinv22 = gmx_mm_invsqrt_pd(rsq22);
824 rinv23 = gmx_mm_invsqrt_pd(rsq23);
825 rinv31 = gmx_mm_invsqrt_pd(rsq31);
826 rinv32 = gmx_mm_invsqrt_pd(rsq32);
827 rinv33 = gmx_mm_invsqrt_pd(rsq33);
829 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
830 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
831 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
832 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
833 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
834 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
835 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
836 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
837 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
839 fjx0 = _mm_setzero_pd();
840 fjy0 = _mm_setzero_pd();
841 fjz0 = _mm_setzero_pd();
842 fjx1 = _mm_setzero_pd();
843 fjy1 = _mm_setzero_pd();
844 fjz1 = _mm_setzero_pd();
845 fjx2 = _mm_setzero_pd();
846 fjy2 = _mm_setzero_pd();
847 fjz2 = _mm_setzero_pd();
848 fjx3 = _mm_setzero_pd();
849 fjy3 = _mm_setzero_pd();
850 fjz3 = _mm_setzero_pd();
852 /**************************
853 * CALCULATE INTERACTIONS *
854 **************************/
856 r00 = _mm_mul_pd(rsq00,rinv00);
858 /* Calculate table index by multiplying r with table scale and truncate to integer */
859 rt = _mm_mul_pd(r00,vftabscale);
860 vfitab = _mm_cvttpd_epi32(rt);
862 vfeps = _mm_frcz_pd(rt);
864 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
866 twovfeps = _mm_add_pd(vfeps,vfeps);
867 vfitab = _mm_slli_epi32(vfitab,3);
869 /* CUBIC SPLINE TABLE DISPERSION */
870 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
871 F = _mm_setzero_pd();
872 GMX_MM_TRANSPOSE2_PD(Y,F);
873 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
874 H = _mm_setzero_pd();
875 GMX_MM_TRANSPOSE2_PD(G,H);
876 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
877 VV = _mm_macc_pd(vfeps,Fp,Y);
878 vvdw6 = _mm_mul_pd(c6_00,VV);
879 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
880 fvdw6 = _mm_mul_pd(c6_00,FF);
882 /* CUBIC SPLINE TABLE REPULSION */
883 vfitab = _mm_add_epi32(vfitab,ifour);
884 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
885 F = _mm_setzero_pd();
886 GMX_MM_TRANSPOSE2_PD(Y,F);
887 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
888 H = _mm_setzero_pd();
889 GMX_MM_TRANSPOSE2_PD(G,H);
890 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
891 VV = _mm_macc_pd(vfeps,Fp,Y);
892 vvdw12 = _mm_mul_pd(c12_00,VV);
893 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
894 fvdw12 = _mm_mul_pd(c12_00,FF);
895 vvdw = _mm_add_pd(vvdw12,vvdw6);
896 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
898 /* Update potential sum for this i atom from the interaction with this j atom. */
899 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
900 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
904 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
906 /* Update vectorial force */
907 fix0 = _mm_macc_pd(dx00,fscal,fix0);
908 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
909 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
911 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
912 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
913 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
915 /**************************
916 * CALCULATE INTERACTIONS *
917 **************************/
919 r11 = _mm_mul_pd(rsq11,rinv11);
921 /* EWALD ELECTROSTATICS */
923 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
924 ewrt = _mm_mul_pd(r11,ewtabscale);
925 ewitab = _mm_cvttpd_epi32(ewrt);
927 eweps = _mm_frcz_pd(ewrt);
929 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
931 twoeweps = _mm_add_pd(eweps,eweps);
932 ewitab = _mm_slli_epi32(ewitab,2);
933 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
934 ewtabD = _mm_setzero_pd();
935 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
936 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
937 ewtabFn = _mm_setzero_pd();
938 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
939 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
940 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
941 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
942 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
944 /* Update potential sum for this i atom from the interaction with this j atom. */
945 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
946 velecsum = _mm_add_pd(velecsum,velec);
950 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
952 /* Update vectorial force */
953 fix1 = _mm_macc_pd(dx11,fscal,fix1);
954 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
955 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
957 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
958 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
959 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
961 /**************************
962 * CALCULATE INTERACTIONS *
963 **************************/
965 r12 = _mm_mul_pd(rsq12,rinv12);
967 /* EWALD ELECTROSTATICS */
969 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
970 ewrt = _mm_mul_pd(r12,ewtabscale);
971 ewitab = _mm_cvttpd_epi32(ewrt);
973 eweps = _mm_frcz_pd(ewrt);
975 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
977 twoeweps = _mm_add_pd(eweps,eweps);
978 ewitab = _mm_slli_epi32(ewitab,2);
979 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
980 ewtabD = _mm_setzero_pd();
981 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
982 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
983 ewtabFn = _mm_setzero_pd();
984 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
985 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
986 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
987 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
988 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
990 /* Update potential sum for this i atom from the interaction with this j atom. */
991 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
992 velecsum = _mm_add_pd(velecsum,velec);
996 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
998 /* Update vectorial force */
999 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1000 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1001 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1003 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1004 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1005 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1007 /**************************
1008 * CALCULATE INTERACTIONS *
1009 **************************/
1011 r13 = _mm_mul_pd(rsq13,rinv13);
1013 /* EWALD ELECTROSTATICS */
1015 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1016 ewrt = _mm_mul_pd(r13,ewtabscale);
1017 ewitab = _mm_cvttpd_epi32(ewrt);
1019 eweps = _mm_frcz_pd(ewrt);
1021 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1023 twoeweps = _mm_add_pd(eweps,eweps);
1024 ewitab = _mm_slli_epi32(ewitab,2);
1025 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1026 ewtabD = _mm_setzero_pd();
1027 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1028 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1029 ewtabFn = _mm_setzero_pd();
1030 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1031 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1032 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1033 velec = _mm_mul_pd(qq13,_mm_sub_pd(rinv13,velec));
1034 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1036 /* Update potential sum for this i atom from the interaction with this j atom. */
1037 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1038 velecsum = _mm_add_pd(velecsum,velec);
1042 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1044 /* Update vectorial force */
1045 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1046 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1047 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1049 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1050 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1051 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1053 /**************************
1054 * CALCULATE INTERACTIONS *
1055 **************************/
1057 r21 = _mm_mul_pd(rsq21,rinv21);
1059 /* EWALD ELECTROSTATICS */
1061 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1062 ewrt = _mm_mul_pd(r21,ewtabscale);
1063 ewitab = _mm_cvttpd_epi32(ewrt);
1065 eweps = _mm_frcz_pd(ewrt);
1067 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1069 twoeweps = _mm_add_pd(eweps,eweps);
1070 ewitab = _mm_slli_epi32(ewitab,2);
1071 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1072 ewtabD = _mm_setzero_pd();
1073 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1074 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1075 ewtabFn = _mm_setzero_pd();
1076 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1077 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1078 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1079 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
1080 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1082 /* Update potential sum for this i atom from the interaction with this j atom. */
1083 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1084 velecsum = _mm_add_pd(velecsum,velec);
1088 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1090 /* Update vectorial force */
1091 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1092 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1093 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1095 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1096 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1097 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1099 /**************************
1100 * CALCULATE INTERACTIONS *
1101 **************************/
1103 r22 = _mm_mul_pd(rsq22,rinv22);
1105 /* EWALD ELECTROSTATICS */
1107 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1108 ewrt = _mm_mul_pd(r22,ewtabscale);
1109 ewitab = _mm_cvttpd_epi32(ewrt);
1111 eweps = _mm_frcz_pd(ewrt);
1113 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1115 twoeweps = _mm_add_pd(eweps,eweps);
1116 ewitab = _mm_slli_epi32(ewitab,2);
1117 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1118 ewtabD = _mm_setzero_pd();
1119 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1120 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1121 ewtabFn = _mm_setzero_pd();
1122 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1123 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1124 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1125 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
1126 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1128 /* Update potential sum for this i atom from the interaction with this j atom. */
1129 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1130 velecsum = _mm_add_pd(velecsum,velec);
1134 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1136 /* Update vectorial force */
1137 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1138 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1139 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1141 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1142 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1143 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1145 /**************************
1146 * CALCULATE INTERACTIONS *
1147 **************************/
1149 r23 = _mm_mul_pd(rsq23,rinv23);
1151 /* EWALD ELECTROSTATICS */
1153 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1154 ewrt = _mm_mul_pd(r23,ewtabscale);
1155 ewitab = _mm_cvttpd_epi32(ewrt);
1157 eweps = _mm_frcz_pd(ewrt);
1159 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1161 twoeweps = _mm_add_pd(eweps,eweps);
1162 ewitab = _mm_slli_epi32(ewitab,2);
1163 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1164 ewtabD = _mm_setzero_pd();
1165 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1166 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1167 ewtabFn = _mm_setzero_pd();
1168 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1169 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1170 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1171 velec = _mm_mul_pd(qq23,_mm_sub_pd(rinv23,velec));
1172 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1174 /* Update potential sum for this i atom from the interaction with this j atom. */
1175 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1176 velecsum = _mm_add_pd(velecsum,velec);
1180 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1182 /* Update vectorial force */
1183 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1184 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1185 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1187 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1188 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1189 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1191 /**************************
1192 * CALCULATE INTERACTIONS *
1193 **************************/
1195 r31 = _mm_mul_pd(rsq31,rinv31);
1197 /* EWALD ELECTROSTATICS */
1199 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1200 ewrt = _mm_mul_pd(r31,ewtabscale);
1201 ewitab = _mm_cvttpd_epi32(ewrt);
1203 eweps = _mm_frcz_pd(ewrt);
1205 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1207 twoeweps = _mm_add_pd(eweps,eweps);
1208 ewitab = _mm_slli_epi32(ewitab,2);
1209 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1210 ewtabD = _mm_setzero_pd();
1211 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1212 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1213 ewtabFn = _mm_setzero_pd();
1214 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1215 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1216 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1217 velec = _mm_mul_pd(qq31,_mm_sub_pd(rinv31,velec));
1218 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1220 /* Update potential sum for this i atom from the interaction with this j atom. */
1221 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1222 velecsum = _mm_add_pd(velecsum,velec);
1226 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1228 /* Update vectorial force */
1229 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1230 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1231 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1233 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1234 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1235 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1237 /**************************
1238 * CALCULATE INTERACTIONS *
1239 **************************/
1241 r32 = _mm_mul_pd(rsq32,rinv32);
1243 /* EWALD ELECTROSTATICS */
1245 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1246 ewrt = _mm_mul_pd(r32,ewtabscale);
1247 ewitab = _mm_cvttpd_epi32(ewrt);
1249 eweps = _mm_frcz_pd(ewrt);
1251 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1253 twoeweps = _mm_add_pd(eweps,eweps);
1254 ewitab = _mm_slli_epi32(ewitab,2);
1255 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1256 ewtabD = _mm_setzero_pd();
1257 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1258 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1259 ewtabFn = _mm_setzero_pd();
1260 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1261 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1262 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1263 velec = _mm_mul_pd(qq32,_mm_sub_pd(rinv32,velec));
1264 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1266 /* Update potential sum for this i atom from the interaction with this j atom. */
1267 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1268 velecsum = _mm_add_pd(velecsum,velec);
1272 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1274 /* Update vectorial force */
1275 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1276 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1277 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1279 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1280 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1281 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1283 /**************************
1284 * CALCULATE INTERACTIONS *
1285 **************************/
1287 r33 = _mm_mul_pd(rsq33,rinv33);
1289 /* EWALD ELECTROSTATICS */
1291 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1292 ewrt = _mm_mul_pd(r33,ewtabscale);
1293 ewitab = _mm_cvttpd_epi32(ewrt);
1295 eweps = _mm_frcz_pd(ewrt);
1297 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1299 twoeweps = _mm_add_pd(eweps,eweps);
1300 ewitab = _mm_slli_epi32(ewitab,2);
1301 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1302 ewtabD = _mm_setzero_pd();
1303 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1304 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1305 ewtabFn = _mm_setzero_pd();
1306 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1307 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1308 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1309 velec = _mm_mul_pd(qq33,_mm_sub_pd(rinv33,velec));
1310 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1312 /* Update potential sum for this i atom from the interaction with this j atom. */
1313 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1314 velecsum = _mm_add_pd(velecsum,velec);
1318 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1320 /* Update vectorial force */
1321 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1322 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1323 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1325 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1326 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1327 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1329 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1331 /* Inner loop uses 458 flops */
1334 /* End of innermost loop */
1336 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1337 f+i_coord_offset,fshift+i_shift_offset);
1340 /* Update potential energies */
1341 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1342 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1344 /* Increment number of inner iterations */
1345 inneriter += j_index_end - j_index_start;
1347 /* Outer loop uses 26 flops */
1350 /* Increment number of outer iterations */
1353 /* Update outer/inner flops */
1355 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*458);
1358 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4W4_F_avx_128_fma_double
1359 * Electrostatics interaction: Ewald
1360 * VdW interaction: CubicSplineTable
1361 * Geometry: Water4-Water4
1362 * Calculate force/pot: Force
1365 nb_kernel_ElecEw_VdwCSTab_GeomW4W4_F_avx_128_fma_double
1366 (t_nblist * gmx_restrict nlist,
1367 rvec * gmx_restrict xx,
1368 rvec * gmx_restrict ff,
1369 t_forcerec * gmx_restrict fr,
1370 t_mdatoms * gmx_restrict mdatoms,
1371 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1372 t_nrnb * gmx_restrict nrnb)
1374 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1375 * just 0 for non-waters.
1376 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1377 * jnr indices corresponding to data put in the four positions in the SIMD register.
1379 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1380 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1382 int j_coord_offsetA,j_coord_offsetB;
1383 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1384 real rcutoff_scalar;
1385 real *shiftvec,*fshift,*x,*f;
1386 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1388 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1390 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1392 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1394 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1395 int vdwjidx0A,vdwjidx0B;
1396 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1397 int vdwjidx1A,vdwjidx1B;
1398 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1399 int vdwjidx2A,vdwjidx2B;
1400 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1401 int vdwjidx3A,vdwjidx3B;
1402 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1403 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1404 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1405 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1406 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1407 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1408 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1409 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1410 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1411 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1412 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1413 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1416 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1419 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1420 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1422 __m128i ifour = _mm_set1_epi32(4);
1423 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
1426 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1428 __m128d dummy_mask,cutoff_mask;
1429 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1430 __m128d one = _mm_set1_pd(1.0);
1431 __m128d two = _mm_set1_pd(2.0);
1437 jindex = nlist->jindex;
1439 shiftidx = nlist->shift;
1441 shiftvec = fr->shift_vec[0];
1442 fshift = fr->fshift[0];
1443 facel = _mm_set1_pd(fr->epsfac);
1444 charge = mdatoms->chargeA;
1445 nvdwtype = fr->ntype;
1446 vdwparam = fr->nbfp;
1447 vdwtype = mdatoms->typeA;
1449 vftab = kernel_data->table_vdw->data;
1450 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
1452 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
1453 ewtab = fr->ic->tabq_coul_F;
1454 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
1455 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1457 /* Setup water-specific parameters */
1458 inr = nlist->iinr[0];
1459 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1460 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1461 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1462 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1464 jq1 = _mm_set1_pd(charge[inr+1]);
1465 jq2 = _mm_set1_pd(charge[inr+2]);
1466 jq3 = _mm_set1_pd(charge[inr+3]);
1467 vdwjidx0A = 2*vdwtype[inr+0];
1468 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1469 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1470 qq11 = _mm_mul_pd(iq1,jq1);
1471 qq12 = _mm_mul_pd(iq1,jq2);
1472 qq13 = _mm_mul_pd(iq1,jq3);
1473 qq21 = _mm_mul_pd(iq2,jq1);
1474 qq22 = _mm_mul_pd(iq2,jq2);
1475 qq23 = _mm_mul_pd(iq2,jq3);
1476 qq31 = _mm_mul_pd(iq3,jq1);
1477 qq32 = _mm_mul_pd(iq3,jq2);
1478 qq33 = _mm_mul_pd(iq3,jq3);
1480 /* Avoid stupid compiler warnings */
1482 j_coord_offsetA = 0;
1483 j_coord_offsetB = 0;
1488 /* Start outer loop over neighborlists */
1489 for(iidx=0; iidx<nri; iidx++)
1491 /* Load shift vector for this list */
1492 i_shift_offset = DIM*shiftidx[iidx];
1494 /* Load limits for loop over neighbors */
1495 j_index_start = jindex[iidx];
1496 j_index_end = jindex[iidx+1];
1498 /* Get outer coordinate index */
1500 i_coord_offset = DIM*inr;
1502 /* Load i particle coords and add shift vector */
1503 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1504 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1506 fix0 = _mm_setzero_pd();
1507 fiy0 = _mm_setzero_pd();
1508 fiz0 = _mm_setzero_pd();
1509 fix1 = _mm_setzero_pd();
1510 fiy1 = _mm_setzero_pd();
1511 fiz1 = _mm_setzero_pd();
1512 fix2 = _mm_setzero_pd();
1513 fiy2 = _mm_setzero_pd();
1514 fiz2 = _mm_setzero_pd();
1515 fix3 = _mm_setzero_pd();
1516 fiy3 = _mm_setzero_pd();
1517 fiz3 = _mm_setzero_pd();
1519 /* Start inner kernel loop */
1520 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1523 /* Get j neighbor index, and coordinate index */
1525 jnrB = jjnr[jidx+1];
1526 j_coord_offsetA = DIM*jnrA;
1527 j_coord_offsetB = DIM*jnrB;
1529 /* load j atom coordinates */
1530 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1531 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1532 &jy2,&jz2,&jx3,&jy3,&jz3);
1534 /* Calculate displacement vector */
1535 dx00 = _mm_sub_pd(ix0,jx0);
1536 dy00 = _mm_sub_pd(iy0,jy0);
1537 dz00 = _mm_sub_pd(iz0,jz0);
1538 dx11 = _mm_sub_pd(ix1,jx1);
1539 dy11 = _mm_sub_pd(iy1,jy1);
1540 dz11 = _mm_sub_pd(iz1,jz1);
1541 dx12 = _mm_sub_pd(ix1,jx2);
1542 dy12 = _mm_sub_pd(iy1,jy2);
1543 dz12 = _mm_sub_pd(iz1,jz2);
1544 dx13 = _mm_sub_pd(ix1,jx3);
1545 dy13 = _mm_sub_pd(iy1,jy3);
1546 dz13 = _mm_sub_pd(iz1,jz3);
1547 dx21 = _mm_sub_pd(ix2,jx1);
1548 dy21 = _mm_sub_pd(iy2,jy1);
1549 dz21 = _mm_sub_pd(iz2,jz1);
1550 dx22 = _mm_sub_pd(ix2,jx2);
1551 dy22 = _mm_sub_pd(iy2,jy2);
1552 dz22 = _mm_sub_pd(iz2,jz2);
1553 dx23 = _mm_sub_pd(ix2,jx3);
1554 dy23 = _mm_sub_pd(iy2,jy3);
1555 dz23 = _mm_sub_pd(iz2,jz3);
1556 dx31 = _mm_sub_pd(ix3,jx1);
1557 dy31 = _mm_sub_pd(iy3,jy1);
1558 dz31 = _mm_sub_pd(iz3,jz1);
1559 dx32 = _mm_sub_pd(ix3,jx2);
1560 dy32 = _mm_sub_pd(iy3,jy2);
1561 dz32 = _mm_sub_pd(iz3,jz2);
1562 dx33 = _mm_sub_pd(ix3,jx3);
1563 dy33 = _mm_sub_pd(iy3,jy3);
1564 dz33 = _mm_sub_pd(iz3,jz3);
1566 /* Calculate squared distance and things based on it */
1567 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1568 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1569 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1570 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1571 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1572 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1573 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1574 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1575 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1576 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1578 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1579 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1580 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1581 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1582 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1583 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1584 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1585 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1586 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1587 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1589 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1590 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1591 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1592 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1593 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1594 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1595 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1596 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1597 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1599 fjx0 = _mm_setzero_pd();
1600 fjy0 = _mm_setzero_pd();
1601 fjz0 = _mm_setzero_pd();
1602 fjx1 = _mm_setzero_pd();
1603 fjy1 = _mm_setzero_pd();
1604 fjz1 = _mm_setzero_pd();
1605 fjx2 = _mm_setzero_pd();
1606 fjy2 = _mm_setzero_pd();
1607 fjz2 = _mm_setzero_pd();
1608 fjx3 = _mm_setzero_pd();
1609 fjy3 = _mm_setzero_pd();
1610 fjz3 = _mm_setzero_pd();
1612 /**************************
1613 * CALCULATE INTERACTIONS *
1614 **************************/
1616 r00 = _mm_mul_pd(rsq00,rinv00);
1618 /* Calculate table index by multiplying r with table scale and truncate to integer */
1619 rt = _mm_mul_pd(r00,vftabscale);
1620 vfitab = _mm_cvttpd_epi32(rt);
1622 vfeps = _mm_frcz_pd(rt);
1624 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1626 twovfeps = _mm_add_pd(vfeps,vfeps);
1627 vfitab = _mm_slli_epi32(vfitab,3);
1629 /* CUBIC SPLINE TABLE DISPERSION */
1630 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1631 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1632 GMX_MM_TRANSPOSE2_PD(Y,F);
1633 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1634 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1635 GMX_MM_TRANSPOSE2_PD(G,H);
1636 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1637 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1638 fvdw6 = _mm_mul_pd(c6_00,FF);
1640 /* CUBIC SPLINE TABLE REPULSION */
1641 vfitab = _mm_add_epi32(vfitab,ifour);
1642 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1643 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1644 GMX_MM_TRANSPOSE2_PD(Y,F);
1645 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1646 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1647 GMX_MM_TRANSPOSE2_PD(G,H);
1648 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1649 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1650 fvdw12 = _mm_mul_pd(c12_00,FF);
1651 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1655 /* Update vectorial force */
1656 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1657 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1658 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1660 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1661 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1662 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1664 /**************************
1665 * CALCULATE INTERACTIONS *
1666 **************************/
1668 r11 = _mm_mul_pd(rsq11,rinv11);
1670 /* EWALD ELECTROSTATICS */
1672 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1673 ewrt = _mm_mul_pd(r11,ewtabscale);
1674 ewitab = _mm_cvttpd_epi32(ewrt);
1676 eweps = _mm_frcz_pd(ewrt);
1678 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1680 twoeweps = _mm_add_pd(eweps,eweps);
1681 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1683 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1684 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1688 /* Update vectorial force */
1689 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1690 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1691 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1693 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1694 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1695 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1697 /**************************
1698 * CALCULATE INTERACTIONS *
1699 **************************/
1701 r12 = _mm_mul_pd(rsq12,rinv12);
1703 /* EWALD ELECTROSTATICS */
1705 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1706 ewrt = _mm_mul_pd(r12,ewtabscale);
1707 ewitab = _mm_cvttpd_epi32(ewrt);
1709 eweps = _mm_frcz_pd(ewrt);
1711 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1713 twoeweps = _mm_add_pd(eweps,eweps);
1714 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1716 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1717 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1721 /* Update vectorial force */
1722 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1723 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1724 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1726 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1727 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1728 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1730 /**************************
1731 * CALCULATE INTERACTIONS *
1732 **************************/
1734 r13 = _mm_mul_pd(rsq13,rinv13);
1736 /* EWALD ELECTROSTATICS */
1738 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1739 ewrt = _mm_mul_pd(r13,ewtabscale);
1740 ewitab = _mm_cvttpd_epi32(ewrt);
1742 eweps = _mm_frcz_pd(ewrt);
1744 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1746 twoeweps = _mm_add_pd(eweps,eweps);
1747 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1749 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1750 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1754 /* Update vectorial force */
1755 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1756 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1757 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1759 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1760 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1761 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1763 /**************************
1764 * CALCULATE INTERACTIONS *
1765 **************************/
1767 r21 = _mm_mul_pd(rsq21,rinv21);
1769 /* EWALD ELECTROSTATICS */
1771 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1772 ewrt = _mm_mul_pd(r21,ewtabscale);
1773 ewitab = _mm_cvttpd_epi32(ewrt);
1775 eweps = _mm_frcz_pd(ewrt);
1777 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1779 twoeweps = _mm_add_pd(eweps,eweps);
1780 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1782 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1783 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1787 /* Update vectorial force */
1788 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1789 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1790 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1792 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1793 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1794 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1796 /**************************
1797 * CALCULATE INTERACTIONS *
1798 **************************/
1800 r22 = _mm_mul_pd(rsq22,rinv22);
1802 /* EWALD ELECTROSTATICS */
1804 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1805 ewrt = _mm_mul_pd(r22,ewtabscale);
1806 ewitab = _mm_cvttpd_epi32(ewrt);
1808 eweps = _mm_frcz_pd(ewrt);
1810 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1812 twoeweps = _mm_add_pd(eweps,eweps);
1813 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1815 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1816 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1820 /* Update vectorial force */
1821 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1822 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1823 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1825 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1826 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1827 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1829 /**************************
1830 * CALCULATE INTERACTIONS *
1831 **************************/
1833 r23 = _mm_mul_pd(rsq23,rinv23);
1835 /* EWALD ELECTROSTATICS */
1837 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1838 ewrt = _mm_mul_pd(r23,ewtabscale);
1839 ewitab = _mm_cvttpd_epi32(ewrt);
1841 eweps = _mm_frcz_pd(ewrt);
1843 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1845 twoeweps = _mm_add_pd(eweps,eweps);
1846 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1848 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1849 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1853 /* Update vectorial force */
1854 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1855 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1856 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1858 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1859 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1860 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1862 /**************************
1863 * CALCULATE INTERACTIONS *
1864 **************************/
1866 r31 = _mm_mul_pd(rsq31,rinv31);
1868 /* EWALD ELECTROSTATICS */
1870 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1871 ewrt = _mm_mul_pd(r31,ewtabscale);
1872 ewitab = _mm_cvttpd_epi32(ewrt);
1874 eweps = _mm_frcz_pd(ewrt);
1876 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1878 twoeweps = _mm_add_pd(eweps,eweps);
1879 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1881 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1882 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1886 /* Update vectorial force */
1887 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1888 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1889 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1891 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1892 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1893 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1895 /**************************
1896 * CALCULATE INTERACTIONS *
1897 **************************/
1899 r32 = _mm_mul_pd(rsq32,rinv32);
1901 /* EWALD ELECTROSTATICS */
1903 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1904 ewrt = _mm_mul_pd(r32,ewtabscale);
1905 ewitab = _mm_cvttpd_epi32(ewrt);
1907 eweps = _mm_frcz_pd(ewrt);
1909 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1911 twoeweps = _mm_add_pd(eweps,eweps);
1912 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1914 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1915 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1919 /* Update vectorial force */
1920 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1921 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1922 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1924 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1925 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1926 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1928 /**************************
1929 * CALCULATE INTERACTIONS *
1930 **************************/
1932 r33 = _mm_mul_pd(rsq33,rinv33);
1934 /* EWALD ELECTROSTATICS */
1936 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1937 ewrt = _mm_mul_pd(r33,ewtabscale);
1938 ewitab = _mm_cvttpd_epi32(ewrt);
1940 eweps = _mm_frcz_pd(ewrt);
1942 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1944 twoeweps = _mm_add_pd(eweps,eweps);
1945 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1947 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1948 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1952 /* Update vectorial force */
1953 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1954 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1955 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1957 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1958 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1959 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1961 gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1963 /* Inner loop uses 405 flops */
1966 if(jidx<j_index_end)
1970 j_coord_offsetA = DIM*jnrA;
1972 /* load j atom coordinates */
1973 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1974 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1975 &jy2,&jz2,&jx3,&jy3,&jz3);
1977 /* Calculate displacement vector */
1978 dx00 = _mm_sub_pd(ix0,jx0);
1979 dy00 = _mm_sub_pd(iy0,jy0);
1980 dz00 = _mm_sub_pd(iz0,jz0);
1981 dx11 = _mm_sub_pd(ix1,jx1);
1982 dy11 = _mm_sub_pd(iy1,jy1);
1983 dz11 = _mm_sub_pd(iz1,jz1);
1984 dx12 = _mm_sub_pd(ix1,jx2);
1985 dy12 = _mm_sub_pd(iy1,jy2);
1986 dz12 = _mm_sub_pd(iz1,jz2);
1987 dx13 = _mm_sub_pd(ix1,jx3);
1988 dy13 = _mm_sub_pd(iy1,jy3);
1989 dz13 = _mm_sub_pd(iz1,jz3);
1990 dx21 = _mm_sub_pd(ix2,jx1);
1991 dy21 = _mm_sub_pd(iy2,jy1);
1992 dz21 = _mm_sub_pd(iz2,jz1);
1993 dx22 = _mm_sub_pd(ix2,jx2);
1994 dy22 = _mm_sub_pd(iy2,jy2);
1995 dz22 = _mm_sub_pd(iz2,jz2);
1996 dx23 = _mm_sub_pd(ix2,jx3);
1997 dy23 = _mm_sub_pd(iy2,jy3);
1998 dz23 = _mm_sub_pd(iz2,jz3);
1999 dx31 = _mm_sub_pd(ix3,jx1);
2000 dy31 = _mm_sub_pd(iy3,jy1);
2001 dz31 = _mm_sub_pd(iz3,jz1);
2002 dx32 = _mm_sub_pd(ix3,jx2);
2003 dy32 = _mm_sub_pd(iy3,jy2);
2004 dz32 = _mm_sub_pd(iz3,jz2);
2005 dx33 = _mm_sub_pd(ix3,jx3);
2006 dy33 = _mm_sub_pd(iy3,jy3);
2007 dz33 = _mm_sub_pd(iz3,jz3);
2009 /* Calculate squared distance and things based on it */
2010 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
2011 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
2012 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
2013 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
2014 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
2015 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
2016 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
2017 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
2018 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
2019 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
2021 rinv00 = gmx_mm_invsqrt_pd(rsq00);
2022 rinv11 = gmx_mm_invsqrt_pd(rsq11);
2023 rinv12 = gmx_mm_invsqrt_pd(rsq12);
2024 rinv13 = gmx_mm_invsqrt_pd(rsq13);
2025 rinv21 = gmx_mm_invsqrt_pd(rsq21);
2026 rinv22 = gmx_mm_invsqrt_pd(rsq22);
2027 rinv23 = gmx_mm_invsqrt_pd(rsq23);
2028 rinv31 = gmx_mm_invsqrt_pd(rsq31);
2029 rinv32 = gmx_mm_invsqrt_pd(rsq32);
2030 rinv33 = gmx_mm_invsqrt_pd(rsq33);
2032 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
2033 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
2034 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
2035 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
2036 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
2037 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
2038 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
2039 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
2040 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
2042 fjx0 = _mm_setzero_pd();
2043 fjy0 = _mm_setzero_pd();
2044 fjz0 = _mm_setzero_pd();
2045 fjx1 = _mm_setzero_pd();
2046 fjy1 = _mm_setzero_pd();
2047 fjz1 = _mm_setzero_pd();
2048 fjx2 = _mm_setzero_pd();
2049 fjy2 = _mm_setzero_pd();
2050 fjz2 = _mm_setzero_pd();
2051 fjx3 = _mm_setzero_pd();
2052 fjy3 = _mm_setzero_pd();
2053 fjz3 = _mm_setzero_pd();
2055 /**************************
2056 * CALCULATE INTERACTIONS *
2057 **************************/
2059 r00 = _mm_mul_pd(rsq00,rinv00);
2061 /* Calculate table index by multiplying r with table scale and truncate to integer */
2062 rt = _mm_mul_pd(r00,vftabscale);
2063 vfitab = _mm_cvttpd_epi32(rt);
2065 vfeps = _mm_frcz_pd(rt);
2067 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2069 twovfeps = _mm_add_pd(vfeps,vfeps);
2070 vfitab = _mm_slli_epi32(vfitab,3);
2072 /* CUBIC SPLINE TABLE DISPERSION */
2073 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2074 F = _mm_setzero_pd();
2075 GMX_MM_TRANSPOSE2_PD(Y,F);
2076 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2077 H = _mm_setzero_pd();
2078 GMX_MM_TRANSPOSE2_PD(G,H);
2079 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
2080 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
2081 fvdw6 = _mm_mul_pd(c6_00,FF);
2083 /* CUBIC SPLINE TABLE REPULSION */
2084 vfitab = _mm_add_epi32(vfitab,ifour);
2085 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2086 F = _mm_setzero_pd();
2087 GMX_MM_TRANSPOSE2_PD(Y,F);
2088 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2089 H = _mm_setzero_pd();
2090 GMX_MM_TRANSPOSE2_PD(G,H);
2091 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
2092 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
2093 fvdw12 = _mm_mul_pd(c12_00,FF);
2094 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
2098 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2100 /* Update vectorial force */
2101 fix0 = _mm_macc_pd(dx00,fscal,fix0);
2102 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
2103 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
2105 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
2106 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
2107 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
2109 /**************************
2110 * CALCULATE INTERACTIONS *
2111 **************************/
2113 r11 = _mm_mul_pd(rsq11,rinv11);
2115 /* EWALD ELECTROSTATICS */
2117 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2118 ewrt = _mm_mul_pd(r11,ewtabscale);
2119 ewitab = _mm_cvttpd_epi32(ewrt);
2121 eweps = _mm_frcz_pd(ewrt);
2123 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2125 twoeweps = _mm_add_pd(eweps,eweps);
2126 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2127 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2128 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
2132 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2134 /* Update vectorial force */
2135 fix1 = _mm_macc_pd(dx11,fscal,fix1);
2136 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
2137 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
2139 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
2140 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
2141 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
2143 /**************************
2144 * CALCULATE INTERACTIONS *
2145 **************************/
2147 r12 = _mm_mul_pd(rsq12,rinv12);
2149 /* EWALD ELECTROSTATICS */
2151 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2152 ewrt = _mm_mul_pd(r12,ewtabscale);
2153 ewitab = _mm_cvttpd_epi32(ewrt);
2155 eweps = _mm_frcz_pd(ewrt);
2157 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2159 twoeweps = _mm_add_pd(eweps,eweps);
2160 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2161 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2162 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2166 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2168 /* Update vectorial force */
2169 fix1 = _mm_macc_pd(dx12,fscal,fix1);
2170 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
2171 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
2173 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
2174 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
2175 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
2177 /**************************
2178 * CALCULATE INTERACTIONS *
2179 **************************/
2181 r13 = _mm_mul_pd(rsq13,rinv13);
2183 /* EWALD ELECTROSTATICS */
2185 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2186 ewrt = _mm_mul_pd(r13,ewtabscale);
2187 ewitab = _mm_cvttpd_epi32(ewrt);
2189 eweps = _mm_frcz_pd(ewrt);
2191 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2193 twoeweps = _mm_add_pd(eweps,eweps);
2194 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2195 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2196 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
2200 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2202 /* Update vectorial force */
2203 fix1 = _mm_macc_pd(dx13,fscal,fix1);
2204 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
2205 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
2207 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
2208 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
2209 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
2211 /**************************
2212 * CALCULATE INTERACTIONS *
2213 **************************/
2215 r21 = _mm_mul_pd(rsq21,rinv21);
2217 /* EWALD ELECTROSTATICS */
2219 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2220 ewrt = _mm_mul_pd(r21,ewtabscale);
2221 ewitab = _mm_cvttpd_epi32(ewrt);
2223 eweps = _mm_frcz_pd(ewrt);
2225 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2227 twoeweps = _mm_add_pd(eweps,eweps);
2228 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2229 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2230 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2234 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2236 /* Update vectorial force */
2237 fix2 = _mm_macc_pd(dx21,fscal,fix2);
2238 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
2239 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
2241 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
2242 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
2243 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
2245 /**************************
2246 * CALCULATE INTERACTIONS *
2247 **************************/
2249 r22 = _mm_mul_pd(rsq22,rinv22);
2251 /* EWALD ELECTROSTATICS */
2253 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2254 ewrt = _mm_mul_pd(r22,ewtabscale);
2255 ewitab = _mm_cvttpd_epi32(ewrt);
2257 eweps = _mm_frcz_pd(ewrt);
2259 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2261 twoeweps = _mm_add_pd(eweps,eweps);
2262 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2263 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2264 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2268 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2270 /* Update vectorial force */
2271 fix2 = _mm_macc_pd(dx22,fscal,fix2);
2272 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
2273 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
2275 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
2276 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
2277 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
2279 /**************************
2280 * CALCULATE INTERACTIONS *
2281 **************************/
2283 r23 = _mm_mul_pd(rsq23,rinv23);
2285 /* EWALD ELECTROSTATICS */
2287 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2288 ewrt = _mm_mul_pd(r23,ewtabscale);
2289 ewitab = _mm_cvttpd_epi32(ewrt);
2291 eweps = _mm_frcz_pd(ewrt);
2293 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2295 twoeweps = _mm_add_pd(eweps,eweps);
2296 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2297 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2298 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
2302 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2304 /* Update vectorial force */
2305 fix2 = _mm_macc_pd(dx23,fscal,fix2);
2306 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
2307 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
2309 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
2310 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
2311 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
2313 /**************************
2314 * CALCULATE INTERACTIONS *
2315 **************************/
2317 r31 = _mm_mul_pd(rsq31,rinv31);
2319 /* EWALD ELECTROSTATICS */
2321 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2322 ewrt = _mm_mul_pd(r31,ewtabscale);
2323 ewitab = _mm_cvttpd_epi32(ewrt);
2325 eweps = _mm_frcz_pd(ewrt);
2327 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2329 twoeweps = _mm_add_pd(eweps,eweps);
2330 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2331 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2332 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
2336 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2338 /* Update vectorial force */
2339 fix3 = _mm_macc_pd(dx31,fscal,fix3);
2340 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
2341 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
2343 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
2344 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
2345 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
2347 /**************************
2348 * CALCULATE INTERACTIONS *
2349 **************************/
2351 r32 = _mm_mul_pd(rsq32,rinv32);
2353 /* EWALD ELECTROSTATICS */
2355 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2356 ewrt = _mm_mul_pd(r32,ewtabscale);
2357 ewitab = _mm_cvttpd_epi32(ewrt);
2359 eweps = _mm_frcz_pd(ewrt);
2361 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2363 twoeweps = _mm_add_pd(eweps,eweps);
2364 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2365 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2366 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
2370 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2372 /* Update vectorial force */
2373 fix3 = _mm_macc_pd(dx32,fscal,fix3);
2374 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
2375 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
2377 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
2378 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
2379 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
2381 /**************************
2382 * CALCULATE INTERACTIONS *
2383 **************************/
2385 r33 = _mm_mul_pd(rsq33,rinv33);
2387 /* EWALD ELECTROSTATICS */
2389 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2390 ewrt = _mm_mul_pd(r33,ewtabscale);
2391 ewitab = _mm_cvttpd_epi32(ewrt);
2393 eweps = _mm_frcz_pd(ewrt);
2395 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2397 twoeweps = _mm_add_pd(eweps,eweps);
2398 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2399 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2400 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
2404 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2406 /* Update vectorial force */
2407 fix3 = _mm_macc_pd(dx33,fscal,fix3);
2408 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
2409 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
2411 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
2412 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
2413 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
2415 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2417 /* Inner loop uses 405 flops */
2420 /* End of innermost loop */
2422 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2423 f+i_coord_offset,fshift+i_shift_offset);
2425 /* Increment number of inner iterations */
2426 inneriter += j_index_end - j_index_start;
2428 /* Outer loop uses 24 flops */
2431 /* Increment number of outer iterations */
2434 /* Update outer/inner flops */
2436 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*405);