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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 "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.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_ElecCSTab_VdwLJ_GeomW4W4_VF_avx_128_fma_double
54 * Electrostatics interaction: CubicSplineTable
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCSTab_VdwLJ_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;
120 __m128d dummy_mask,cutoff_mask;
121 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
122 __m128d one = _mm_set1_pd(1.0);
123 __m128d two = _mm_set1_pd(2.0);
129 jindex = nlist->jindex;
131 shiftidx = nlist->shift;
133 shiftvec = fr->shift_vec[0];
134 fshift = fr->fshift[0];
135 facel = _mm_set1_pd(fr->epsfac);
136 charge = mdatoms->chargeA;
137 nvdwtype = fr->ntype;
139 vdwtype = mdatoms->typeA;
141 vftab = kernel_data->table_elec->data;
142 vftabscale = _mm_set1_pd(kernel_data->table_elec->scale);
144 /* Setup water-specific parameters */
145 inr = nlist->iinr[0];
146 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
147 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
148 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
149 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
151 jq1 = _mm_set1_pd(charge[inr+1]);
152 jq2 = _mm_set1_pd(charge[inr+2]);
153 jq3 = _mm_set1_pd(charge[inr+3]);
154 vdwjidx0A = 2*vdwtype[inr+0];
155 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
156 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
157 qq11 = _mm_mul_pd(iq1,jq1);
158 qq12 = _mm_mul_pd(iq1,jq2);
159 qq13 = _mm_mul_pd(iq1,jq3);
160 qq21 = _mm_mul_pd(iq2,jq1);
161 qq22 = _mm_mul_pd(iq2,jq2);
162 qq23 = _mm_mul_pd(iq2,jq3);
163 qq31 = _mm_mul_pd(iq3,jq1);
164 qq32 = _mm_mul_pd(iq3,jq2);
165 qq33 = _mm_mul_pd(iq3,jq3);
167 /* Avoid stupid compiler warnings */
175 /* Start outer loop over neighborlists */
176 for(iidx=0; iidx<nri; iidx++)
178 /* Load shift vector for this list */
179 i_shift_offset = DIM*shiftidx[iidx];
181 /* Load limits for loop over neighbors */
182 j_index_start = jindex[iidx];
183 j_index_end = jindex[iidx+1];
185 /* Get outer coordinate index */
187 i_coord_offset = DIM*inr;
189 /* Load i particle coords and add shift vector */
190 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
191 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
193 fix0 = _mm_setzero_pd();
194 fiy0 = _mm_setzero_pd();
195 fiz0 = _mm_setzero_pd();
196 fix1 = _mm_setzero_pd();
197 fiy1 = _mm_setzero_pd();
198 fiz1 = _mm_setzero_pd();
199 fix2 = _mm_setzero_pd();
200 fiy2 = _mm_setzero_pd();
201 fiz2 = _mm_setzero_pd();
202 fix3 = _mm_setzero_pd();
203 fiy3 = _mm_setzero_pd();
204 fiz3 = _mm_setzero_pd();
206 /* Reset potential sums */
207 velecsum = _mm_setzero_pd();
208 vvdwsum = _mm_setzero_pd();
210 /* Start inner kernel loop */
211 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
214 /* Get j neighbor index, and coordinate index */
217 j_coord_offsetA = DIM*jnrA;
218 j_coord_offsetB = DIM*jnrB;
220 /* load j atom coordinates */
221 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
222 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
223 &jy2,&jz2,&jx3,&jy3,&jz3);
225 /* Calculate displacement vector */
226 dx00 = _mm_sub_pd(ix0,jx0);
227 dy00 = _mm_sub_pd(iy0,jy0);
228 dz00 = _mm_sub_pd(iz0,jz0);
229 dx11 = _mm_sub_pd(ix1,jx1);
230 dy11 = _mm_sub_pd(iy1,jy1);
231 dz11 = _mm_sub_pd(iz1,jz1);
232 dx12 = _mm_sub_pd(ix1,jx2);
233 dy12 = _mm_sub_pd(iy1,jy2);
234 dz12 = _mm_sub_pd(iz1,jz2);
235 dx13 = _mm_sub_pd(ix1,jx3);
236 dy13 = _mm_sub_pd(iy1,jy3);
237 dz13 = _mm_sub_pd(iz1,jz3);
238 dx21 = _mm_sub_pd(ix2,jx1);
239 dy21 = _mm_sub_pd(iy2,jy1);
240 dz21 = _mm_sub_pd(iz2,jz1);
241 dx22 = _mm_sub_pd(ix2,jx2);
242 dy22 = _mm_sub_pd(iy2,jy2);
243 dz22 = _mm_sub_pd(iz2,jz2);
244 dx23 = _mm_sub_pd(ix2,jx3);
245 dy23 = _mm_sub_pd(iy2,jy3);
246 dz23 = _mm_sub_pd(iz2,jz3);
247 dx31 = _mm_sub_pd(ix3,jx1);
248 dy31 = _mm_sub_pd(iy3,jy1);
249 dz31 = _mm_sub_pd(iz3,jz1);
250 dx32 = _mm_sub_pd(ix3,jx2);
251 dy32 = _mm_sub_pd(iy3,jy2);
252 dz32 = _mm_sub_pd(iz3,jz2);
253 dx33 = _mm_sub_pd(ix3,jx3);
254 dy33 = _mm_sub_pd(iy3,jy3);
255 dz33 = _mm_sub_pd(iz3,jz3);
257 /* Calculate squared distance and things based on it */
258 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
259 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
260 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
261 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
262 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
263 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
264 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
265 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
266 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
267 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
269 rinv11 = gmx_mm_invsqrt_pd(rsq11);
270 rinv12 = gmx_mm_invsqrt_pd(rsq12);
271 rinv13 = gmx_mm_invsqrt_pd(rsq13);
272 rinv21 = gmx_mm_invsqrt_pd(rsq21);
273 rinv22 = gmx_mm_invsqrt_pd(rsq22);
274 rinv23 = gmx_mm_invsqrt_pd(rsq23);
275 rinv31 = gmx_mm_invsqrt_pd(rsq31);
276 rinv32 = gmx_mm_invsqrt_pd(rsq32);
277 rinv33 = gmx_mm_invsqrt_pd(rsq33);
279 rinvsq00 = gmx_mm_inv_pd(rsq00);
281 fjx0 = _mm_setzero_pd();
282 fjy0 = _mm_setzero_pd();
283 fjz0 = _mm_setzero_pd();
284 fjx1 = _mm_setzero_pd();
285 fjy1 = _mm_setzero_pd();
286 fjz1 = _mm_setzero_pd();
287 fjx2 = _mm_setzero_pd();
288 fjy2 = _mm_setzero_pd();
289 fjz2 = _mm_setzero_pd();
290 fjx3 = _mm_setzero_pd();
291 fjy3 = _mm_setzero_pd();
292 fjz3 = _mm_setzero_pd();
294 /**************************
295 * CALCULATE INTERACTIONS *
296 **************************/
298 /* LENNARD-JONES DISPERSION/REPULSION */
300 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
301 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
302 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
303 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
304 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
306 /* Update potential sum for this i atom from the interaction with this j atom. */
307 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
311 /* Update vectorial force */
312 fix0 = _mm_macc_pd(dx00,fscal,fix0);
313 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
314 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
316 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
317 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
318 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
320 /**************************
321 * CALCULATE INTERACTIONS *
322 **************************/
324 r11 = _mm_mul_pd(rsq11,rinv11);
326 /* Calculate table index by multiplying r with table scale and truncate to integer */
327 rt = _mm_mul_pd(r11,vftabscale);
328 vfitab = _mm_cvttpd_epi32(rt);
330 vfeps = _mm_frcz_pd(rt);
332 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
334 twovfeps = _mm_add_pd(vfeps,vfeps);
335 vfitab = _mm_slli_epi32(vfitab,2);
337 /* CUBIC SPLINE TABLE ELECTROSTATICS */
338 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
339 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
340 GMX_MM_TRANSPOSE2_PD(Y,F);
341 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
342 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
343 GMX_MM_TRANSPOSE2_PD(G,H);
344 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
345 VV = _mm_macc_pd(vfeps,Fp,Y);
346 velec = _mm_mul_pd(qq11,VV);
347 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
348 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
350 /* Update potential sum for this i atom from the interaction with this j atom. */
351 velecsum = _mm_add_pd(velecsum,velec);
355 /* Update vectorial force */
356 fix1 = _mm_macc_pd(dx11,fscal,fix1);
357 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
358 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
360 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
361 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
362 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
364 /**************************
365 * CALCULATE INTERACTIONS *
366 **************************/
368 r12 = _mm_mul_pd(rsq12,rinv12);
370 /* Calculate table index by multiplying r with table scale and truncate to integer */
371 rt = _mm_mul_pd(r12,vftabscale);
372 vfitab = _mm_cvttpd_epi32(rt);
374 vfeps = _mm_frcz_pd(rt);
376 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
378 twovfeps = _mm_add_pd(vfeps,vfeps);
379 vfitab = _mm_slli_epi32(vfitab,2);
381 /* CUBIC SPLINE TABLE ELECTROSTATICS */
382 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
383 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
384 GMX_MM_TRANSPOSE2_PD(Y,F);
385 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
386 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
387 GMX_MM_TRANSPOSE2_PD(G,H);
388 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
389 VV = _mm_macc_pd(vfeps,Fp,Y);
390 velec = _mm_mul_pd(qq12,VV);
391 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
392 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
394 /* Update potential sum for this i atom from the interaction with this j atom. */
395 velecsum = _mm_add_pd(velecsum,velec);
399 /* Update vectorial force */
400 fix1 = _mm_macc_pd(dx12,fscal,fix1);
401 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
402 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
404 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
405 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
406 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
408 /**************************
409 * CALCULATE INTERACTIONS *
410 **************************/
412 r13 = _mm_mul_pd(rsq13,rinv13);
414 /* Calculate table index by multiplying r with table scale and truncate to integer */
415 rt = _mm_mul_pd(r13,vftabscale);
416 vfitab = _mm_cvttpd_epi32(rt);
418 vfeps = _mm_frcz_pd(rt);
420 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
422 twovfeps = _mm_add_pd(vfeps,vfeps);
423 vfitab = _mm_slli_epi32(vfitab,2);
425 /* CUBIC SPLINE TABLE ELECTROSTATICS */
426 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
427 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
428 GMX_MM_TRANSPOSE2_PD(Y,F);
429 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
430 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
431 GMX_MM_TRANSPOSE2_PD(G,H);
432 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
433 VV = _mm_macc_pd(vfeps,Fp,Y);
434 velec = _mm_mul_pd(qq13,VV);
435 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
436 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq13,FF),_mm_mul_pd(vftabscale,rinv13)));
438 /* Update potential sum for this i atom from the interaction with this j atom. */
439 velecsum = _mm_add_pd(velecsum,velec);
443 /* Update vectorial force */
444 fix1 = _mm_macc_pd(dx13,fscal,fix1);
445 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
446 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
448 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
449 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
450 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
452 /**************************
453 * CALCULATE INTERACTIONS *
454 **************************/
456 r21 = _mm_mul_pd(rsq21,rinv21);
458 /* Calculate table index by multiplying r with table scale and truncate to integer */
459 rt = _mm_mul_pd(r21,vftabscale);
460 vfitab = _mm_cvttpd_epi32(rt);
462 vfeps = _mm_frcz_pd(rt);
464 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
466 twovfeps = _mm_add_pd(vfeps,vfeps);
467 vfitab = _mm_slli_epi32(vfitab,2);
469 /* CUBIC SPLINE TABLE ELECTROSTATICS */
470 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
471 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
472 GMX_MM_TRANSPOSE2_PD(Y,F);
473 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
474 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
475 GMX_MM_TRANSPOSE2_PD(G,H);
476 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
477 VV = _mm_macc_pd(vfeps,Fp,Y);
478 velec = _mm_mul_pd(qq21,VV);
479 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
480 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
482 /* Update potential sum for this i atom from the interaction with this j atom. */
483 velecsum = _mm_add_pd(velecsum,velec);
487 /* Update vectorial force */
488 fix2 = _mm_macc_pd(dx21,fscal,fix2);
489 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
490 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
492 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
493 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
494 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
496 /**************************
497 * CALCULATE INTERACTIONS *
498 **************************/
500 r22 = _mm_mul_pd(rsq22,rinv22);
502 /* Calculate table index by multiplying r with table scale and truncate to integer */
503 rt = _mm_mul_pd(r22,vftabscale);
504 vfitab = _mm_cvttpd_epi32(rt);
506 vfeps = _mm_frcz_pd(rt);
508 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
510 twovfeps = _mm_add_pd(vfeps,vfeps);
511 vfitab = _mm_slli_epi32(vfitab,2);
513 /* CUBIC SPLINE TABLE ELECTROSTATICS */
514 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
515 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
516 GMX_MM_TRANSPOSE2_PD(Y,F);
517 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
518 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
519 GMX_MM_TRANSPOSE2_PD(G,H);
520 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
521 VV = _mm_macc_pd(vfeps,Fp,Y);
522 velec = _mm_mul_pd(qq22,VV);
523 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
524 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
526 /* Update potential sum for this i atom from the interaction with this j atom. */
527 velecsum = _mm_add_pd(velecsum,velec);
531 /* Update vectorial force */
532 fix2 = _mm_macc_pd(dx22,fscal,fix2);
533 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
534 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
536 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
537 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
538 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
540 /**************************
541 * CALCULATE INTERACTIONS *
542 **************************/
544 r23 = _mm_mul_pd(rsq23,rinv23);
546 /* Calculate table index by multiplying r with table scale and truncate to integer */
547 rt = _mm_mul_pd(r23,vftabscale);
548 vfitab = _mm_cvttpd_epi32(rt);
550 vfeps = _mm_frcz_pd(rt);
552 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
554 twovfeps = _mm_add_pd(vfeps,vfeps);
555 vfitab = _mm_slli_epi32(vfitab,2);
557 /* CUBIC SPLINE TABLE ELECTROSTATICS */
558 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
559 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
560 GMX_MM_TRANSPOSE2_PD(Y,F);
561 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
562 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
563 GMX_MM_TRANSPOSE2_PD(G,H);
564 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
565 VV = _mm_macc_pd(vfeps,Fp,Y);
566 velec = _mm_mul_pd(qq23,VV);
567 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
568 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq23,FF),_mm_mul_pd(vftabscale,rinv23)));
570 /* Update potential sum for this i atom from the interaction with this j atom. */
571 velecsum = _mm_add_pd(velecsum,velec);
575 /* Update vectorial force */
576 fix2 = _mm_macc_pd(dx23,fscal,fix2);
577 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
578 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
580 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
581 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
582 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
584 /**************************
585 * CALCULATE INTERACTIONS *
586 **************************/
588 r31 = _mm_mul_pd(rsq31,rinv31);
590 /* Calculate table index by multiplying r with table scale and truncate to integer */
591 rt = _mm_mul_pd(r31,vftabscale);
592 vfitab = _mm_cvttpd_epi32(rt);
594 vfeps = _mm_frcz_pd(rt);
596 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
598 twovfeps = _mm_add_pd(vfeps,vfeps);
599 vfitab = _mm_slli_epi32(vfitab,2);
601 /* CUBIC SPLINE TABLE ELECTROSTATICS */
602 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
603 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
604 GMX_MM_TRANSPOSE2_PD(Y,F);
605 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
606 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
607 GMX_MM_TRANSPOSE2_PD(G,H);
608 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
609 VV = _mm_macc_pd(vfeps,Fp,Y);
610 velec = _mm_mul_pd(qq31,VV);
611 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
612 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq31,FF),_mm_mul_pd(vftabscale,rinv31)));
614 /* Update potential sum for this i atom from the interaction with this j atom. */
615 velecsum = _mm_add_pd(velecsum,velec);
619 /* Update vectorial force */
620 fix3 = _mm_macc_pd(dx31,fscal,fix3);
621 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
622 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
624 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
625 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
626 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
628 /**************************
629 * CALCULATE INTERACTIONS *
630 **************************/
632 r32 = _mm_mul_pd(rsq32,rinv32);
634 /* Calculate table index by multiplying r with table scale and truncate to integer */
635 rt = _mm_mul_pd(r32,vftabscale);
636 vfitab = _mm_cvttpd_epi32(rt);
638 vfeps = _mm_frcz_pd(rt);
640 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
642 twovfeps = _mm_add_pd(vfeps,vfeps);
643 vfitab = _mm_slli_epi32(vfitab,2);
645 /* CUBIC SPLINE TABLE ELECTROSTATICS */
646 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
647 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
648 GMX_MM_TRANSPOSE2_PD(Y,F);
649 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
650 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
651 GMX_MM_TRANSPOSE2_PD(G,H);
652 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
653 VV = _mm_macc_pd(vfeps,Fp,Y);
654 velec = _mm_mul_pd(qq32,VV);
655 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
656 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq32,FF),_mm_mul_pd(vftabscale,rinv32)));
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(dx32,fscal,fix3);
665 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
666 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
668 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
669 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
670 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
672 /**************************
673 * CALCULATE INTERACTIONS *
674 **************************/
676 r33 = _mm_mul_pd(rsq33,rinv33);
678 /* Calculate table index by multiplying r with table scale and truncate to integer */
679 rt = _mm_mul_pd(r33,vftabscale);
680 vfitab = _mm_cvttpd_epi32(rt);
682 vfeps = _mm_frcz_pd(rt);
684 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
686 twovfeps = _mm_add_pd(vfeps,vfeps);
687 vfitab = _mm_slli_epi32(vfitab,2);
689 /* CUBIC SPLINE TABLE ELECTROSTATICS */
690 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
691 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
692 GMX_MM_TRANSPOSE2_PD(Y,F);
693 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
694 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
695 GMX_MM_TRANSPOSE2_PD(G,H);
696 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
697 VV = _mm_macc_pd(vfeps,Fp,Y);
698 velec = _mm_mul_pd(qq33,VV);
699 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
700 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq33,FF),_mm_mul_pd(vftabscale,rinv33)));
702 /* Update potential sum for this i atom from the interaction with this j atom. */
703 velecsum = _mm_add_pd(velecsum,velec);
707 /* Update vectorial force */
708 fix3 = _mm_macc_pd(dx33,fscal,fix3);
709 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
710 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
712 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
713 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
714 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
716 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);
718 /* Inner loop uses 452 flops */
725 j_coord_offsetA = DIM*jnrA;
727 /* load j atom coordinates */
728 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
729 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
730 &jy2,&jz2,&jx3,&jy3,&jz3);
732 /* Calculate displacement vector */
733 dx00 = _mm_sub_pd(ix0,jx0);
734 dy00 = _mm_sub_pd(iy0,jy0);
735 dz00 = _mm_sub_pd(iz0,jz0);
736 dx11 = _mm_sub_pd(ix1,jx1);
737 dy11 = _mm_sub_pd(iy1,jy1);
738 dz11 = _mm_sub_pd(iz1,jz1);
739 dx12 = _mm_sub_pd(ix1,jx2);
740 dy12 = _mm_sub_pd(iy1,jy2);
741 dz12 = _mm_sub_pd(iz1,jz2);
742 dx13 = _mm_sub_pd(ix1,jx3);
743 dy13 = _mm_sub_pd(iy1,jy3);
744 dz13 = _mm_sub_pd(iz1,jz3);
745 dx21 = _mm_sub_pd(ix2,jx1);
746 dy21 = _mm_sub_pd(iy2,jy1);
747 dz21 = _mm_sub_pd(iz2,jz1);
748 dx22 = _mm_sub_pd(ix2,jx2);
749 dy22 = _mm_sub_pd(iy2,jy2);
750 dz22 = _mm_sub_pd(iz2,jz2);
751 dx23 = _mm_sub_pd(ix2,jx3);
752 dy23 = _mm_sub_pd(iy2,jy3);
753 dz23 = _mm_sub_pd(iz2,jz3);
754 dx31 = _mm_sub_pd(ix3,jx1);
755 dy31 = _mm_sub_pd(iy3,jy1);
756 dz31 = _mm_sub_pd(iz3,jz1);
757 dx32 = _mm_sub_pd(ix3,jx2);
758 dy32 = _mm_sub_pd(iy3,jy2);
759 dz32 = _mm_sub_pd(iz3,jz2);
760 dx33 = _mm_sub_pd(ix3,jx3);
761 dy33 = _mm_sub_pd(iy3,jy3);
762 dz33 = _mm_sub_pd(iz3,jz3);
764 /* Calculate squared distance and things based on it */
765 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
766 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
767 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
768 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
769 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
770 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
771 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
772 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
773 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
774 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
776 rinv11 = gmx_mm_invsqrt_pd(rsq11);
777 rinv12 = gmx_mm_invsqrt_pd(rsq12);
778 rinv13 = gmx_mm_invsqrt_pd(rsq13);
779 rinv21 = gmx_mm_invsqrt_pd(rsq21);
780 rinv22 = gmx_mm_invsqrt_pd(rsq22);
781 rinv23 = gmx_mm_invsqrt_pd(rsq23);
782 rinv31 = gmx_mm_invsqrt_pd(rsq31);
783 rinv32 = gmx_mm_invsqrt_pd(rsq32);
784 rinv33 = gmx_mm_invsqrt_pd(rsq33);
786 rinvsq00 = gmx_mm_inv_pd(rsq00);
788 fjx0 = _mm_setzero_pd();
789 fjy0 = _mm_setzero_pd();
790 fjz0 = _mm_setzero_pd();
791 fjx1 = _mm_setzero_pd();
792 fjy1 = _mm_setzero_pd();
793 fjz1 = _mm_setzero_pd();
794 fjx2 = _mm_setzero_pd();
795 fjy2 = _mm_setzero_pd();
796 fjz2 = _mm_setzero_pd();
797 fjx3 = _mm_setzero_pd();
798 fjy3 = _mm_setzero_pd();
799 fjz3 = _mm_setzero_pd();
801 /**************************
802 * CALCULATE INTERACTIONS *
803 **************************/
805 /* LENNARD-JONES DISPERSION/REPULSION */
807 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
808 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
809 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
810 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
811 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
813 /* Update potential sum for this i atom from the interaction with this j atom. */
814 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
815 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
819 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
821 /* Update vectorial force */
822 fix0 = _mm_macc_pd(dx00,fscal,fix0);
823 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
824 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
826 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
827 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
828 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
830 /**************************
831 * CALCULATE INTERACTIONS *
832 **************************/
834 r11 = _mm_mul_pd(rsq11,rinv11);
836 /* Calculate table index by multiplying r with table scale and truncate to integer */
837 rt = _mm_mul_pd(r11,vftabscale);
838 vfitab = _mm_cvttpd_epi32(rt);
840 vfeps = _mm_frcz_pd(rt);
842 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
844 twovfeps = _mm_add_pd(vfeps,vfeps);
845 vfitab = _mm_slli_epi32(vfitab,2);
847 /* CUBIC SPLINE TABLE ELECTROSTATICS */
848 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
849 F = _mm_setzero_pd();
850 GMX_MM_TRANSPOSE2_PD(Y,F);
851 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
852 H = _mm_setzero_pd();
853 GMX_MM_TRANSPOSE2_PD(G,H);
854 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
855 VV = _mm_macc_pd(vfeps,Fp,Y);
856 velec = _mm_mul_pd(qq11,VV);
857 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
858 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
860 /* Update potential sum for this i atom from the interaction with this j atom. */
861 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
862 velecsum = _mm_add_pd(velecsum,velec);
866 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
868 /* Update vectorial force */
869 fix1 = _mm_macc_pd(dx11,fscal,fix1);
870 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
871 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
873 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
874 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
875 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
877 /**************************
878 * CALCULATE INTERACTIONS *
879 **************************/
881 r12 = _mm_mul_pd(rsq12,rinv12);
883 /* Calculate table index by multiplying r with table scale and truncate to integer */
884 rt = _mm_mul_pd(r12,vftabscale);
885 vfitab = _mm_cvttpd_epi32(rt);
887 vfeps = _mm_frcz_pd(rt);
889 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
891 twovfeps = _mm_add_pd(vfeps,vfeps);
892 vfitab = _mm_slli_epi32(vfitab,2);
894 /* CUBIC SPLINE TABLE ELECTROSTATICS */
895 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
896 F = _mm_setzero_pd();
897 GMX_MM_TRANSPOSE2_PD(Y,F);
898 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
899 H = _mm_setzero_pd();
900 GMX_MM_TRANSPOSE2_PD(G,H);
901 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
902 VV = _mm_macc_pd(vfeps,Fp,Y);
903 velec = _mm_mul_pd(qq12,VV);
904 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
905 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
907 /* Update potential sum for this i atom from the interaction with this j atom. */
908 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
909 velecsum = _mm_add_pd(velecsum,velec);
913 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
915 /* Update vectorial force */
916 fix1 = _mm_macc_pd(dx12,fscal,fix1);
917 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
918 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
920 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
921 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
922 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
924 /**************************
925 * CALCULATE INTERACTIONS *
926 **************************/
928 r13 = _mm_mul_pd(rsq13,rinv13);
930 /* Calculate table index by multiplying r with table scale and truncate to integer */
931 rt = _mm_mul_pd(r13,vftabscale);
932 vfitab = _mm_cvttpd_epi32(rt);
934 vfeps = _mm_frcz_pd(rt);
936 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
938 twovfeps = _mm_add_pd(vfeps,vfeps);
939 vfitab = _mm_slli_epi32(vfitab,2);
941 /* CUBIC SPLINE TABLE ELECTROSTATICS */
942 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
943 F = _mm_setzero_pd();
944 GMX_MM_TRANSPOSE2_PD(Y,F);
945 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
946 H = _mm_setzero_pd();
947 GMX_MM_TRANSPOSE2_PD(G,H);
948 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
949 VV = _mm_macc_pd(vfeps,Fp,Y);
950 velec = _mm_mul_pd(qq13,VV);
951 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
952 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq13,FF),_mm_mul_pd(vftabscale,rinv13)));
954 /* Update potential sum for this i atom from the interaction with this j atom. */
955 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
956 velecsum = _mm_add_pd(velecsum,velec);
960 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
962 /* Update vectorial force */
963 fix1 = _mm_macc_pd(dx13,fscal,fix1);
964 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
965 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
967 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
968 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
969 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
971 /**************************
972 * CALCULATE INTERACTIONS *
973 **************************/
975 r21 = _mm_mul_pd(rsq21,rinv21);
977 /* Calculate table index by multiplying r with table scale and truncate to integer */
978 rt = _mm_mul_pd(r21,vftabscale);
979 vfitab = _mm_cvttpd_epi32(rt);
981 vfeps = _mm_frcz_pd(rt);
983 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
985 twovfeps = _mm_add_pd(vfeps,vfeps);
986 vfitab = _mm_slli_epi32(vfitab,2);
988 /* CUBIC SPLINE TABLE ELECTROSTATICS */
989 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
990 F = _mm_setzero_pd();
991 GMX_MM_TRANSPOSE2_PD(Y,F);
992 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
993 H = _mm_setzero_pd();
994 GMX_MM_TRANSPOSE2_PD(G,H);
995 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
996 VV = _mm_macc_pd(vfeps,Fp,Y);
997 velec = _mm_mul_pd(qq21,VV);
998 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
999 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
1001 /* Update potential sum for this i atom from the interaction with this j atom. */
1002 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1003 velecsum = _mm_add_pd(velecsum,velec);
1007 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1009 /* Update vectorial force */
1010 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1011 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1012 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1014 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1015 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1016 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1018 /**************************
1019 * CALCULATE INTERACTIONS *
1020 **************************/
1022 r22 = _mm_mul_pd(rsq22,rinv22);
1024 /* Calculate table index by multiplying r with table scale and truncate to integer */
1025 rt = _mm_mul_pd(r22,vftabscale);
1026 vfitab = _mm_cvttpd_epi32(rt);
1028 vfeps = _mm_frcz_pd(rt);
1030 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1032 twovfeps = _mm_add_pd(vfeps,vfeps);
1033 vfitab = _mm_slli_epi32(vfitab,2);
1035 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1036 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1037 F = _mm_setzero_pd();
1038 GMX_MM_TRANSPOSE2_PD(Y,F);
1039 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1040 H = _mm_setzero_pd();
1041 GMX_MM_TRANSPOSE2_PD(G,H);
1042 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1043 VV = _mm_macc_pd(vfeps,Fp,Y);
1044 velec = _mm_mul_pd(qq22,VV);
1045 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1046 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
1048 /* Update potential sum for this i atom from the interaction with this j atom. */
1049 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1050 velecsum = _mm_add_pd(velecsum,velec);
1054 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1056 /* Update vectorial force */
1057 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1058 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1059 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1061 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1062 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1063 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1065 /**************************
1066 * CALCULATE INTERACTIONS *
1067 **************************/
1069 r23 = _mm_mul_pd(rsq23,rinv23);
1071 /* Calculate table index by multiplying r with table scale and truncate to integer */
1072 rt = _mm_mul_pd(r23,vftabscale);
1073 vfitab = _mm_cvttpd_epi32(rt);
1075 vfeps = _mm_frcz_pd(rt);
1077 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1079 twovfeps = _mm_add_pd(vfeps,vfeps);
1080 vfitab = _mm_slli_epi32(vfitab,2);
1082 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1083 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1084 F = _mm_setzero_pd();
1085 GMX_MM_TRANSPOSE2_PD(Y,F);
1086 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1087 H = _mm_setzero_pd();
1088 GMX_MM_TRANSPOSE2_PD(G,H);
1089 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1090 VV = _mm_macc_pd(vfeps,Fp,Y);
1091 velec = _mm_mul_pd(qq23,VV);
1092 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1093 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq23,FF),_mm_mul_pd(vftabscale,rinv23)));
1095 /* Update potential sum for this i atom from the interaction with this j atom. */
1096 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1097 velecsum = _mm_add_pd(velecsum,velec);
1101 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1103 /* Update vectorial force */
1104 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1105 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1106 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1108 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1109 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1110 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1112 /**************************
1113 * CALCULATE INTERACTIONS *
1114 **************************/
1116 r31 = _mm_mul_pd(rsq31,rinv31);
1118 /* Calculate table index by multiplying r with table scale and truncate to integer */
1119 rt = _mm_mul_pd(r31,vftabscale);
1120 vfitab = _mm_cvttpd_epi32(rt);
1122 vfeps = _mm_frcz_pd(rt);
1124 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1126 twovfeps = _mm_add_pd(vfeps,vfeps);
1127 vfitab = _mm_slli_epi32(vfitab,2);
1129 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1130 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1131 F = _mm_setzero_pd();
1132 GMX_MM_TRANSPOSE2_PD(Y,F);
1133 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1134 H = _mm_setzero_pd();
1135 GMX_MM_TRANSPOSE2_PD(G,H);
1136 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1137 VV = _mm_macc_pd(vfeps,Fp,Y);
1138 velec = _mm_mul_pd(qq31,VV);
1139 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1140 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq31,FF),_mm_mul_pd(vftabscale,rinv31)));
1142 /* Update potential sum for this i atom from the interaction with this j atom. */
1143 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1144 velecsum = _mm_add_pd(velecsum,velec);
1148 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1150 /* Update vectorial force */
1151 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1152 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1153 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1155 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1156 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1157 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1159 /**************************
1160 * CALCULATE INTERACTIONS *
1161 **************************/
1163 r32 = _mm_mul_pd(rsq32,rinv32);
1165 /* Calculate table index by multiplying r with table scale and truncate to integer */
1166 rt = _mm_mul_pd(r32,vftabscale);
1167 vfitab = _mm_cvttpd_epi32(rt);
1169 vfeps = _mm_frcz_pd(rt);
1171 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1173 twovfeps = _mm_add_pd(vfeps,vfeps);
1174 vfitab = _mm_slli_epi32(vfitab,2);
1176 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1177 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1178 F = _mm_setzero_pd();
1179 GMX_MM_TRANSPOSE2_PD(Y,F);
1180 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1181 H = _mm_setzero_pd();
1182 GMX_MM_TRANSPOSE2_PD(G,H);
1183 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1184 VV = _mm_macc_pd(vfeps,Fp,Y);
1185 velec = _mm_mul_pd(qq32,VV);
1186 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1187 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq32,FF),_mm_mul_pd(vftabscale,rinv32)));
1189 /* Update potential sum for this i atom from the interaction with this j atom. */
1190 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1191 velecsum = _mm_add_pd(velecsum,velec);
1195 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1197 /* Update vectorial force */
1198 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1199 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1200 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1202 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1203 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1204 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1206 /**************************
1207 * CALCULATE INTERACTIONS *
1208 **************************/
1210 r33 = _mm_mul_pd(rsq33,rinv33);
1212 /* Calculate table index by multiplying r with table scale and truncate to integer */
1213 rt = _mm_mul_pd(r33,vftabscale);
1214 vfitab = _mm_cvttpd_epi32(rt);
1216 vfeps = _mm_frcz_pd(rt);
1218 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1220 twovfeps = _mm_add_pd(vfeps,vfeps);
1221 vfitab = _mm_slli_epi32(vfitab,2);
1223 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1224 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1225 F = _mm_setzero_pd();
1226 GMX_MM_TRANSPOSE2_PD(Y,F);
1227 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1228 H = _mm_setzero_pd();
1229 GMX_MM_TRANSPOSE2_PD(G,H);
1230 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1231 VV = _mm_macc_pd(vfeps,Fp,Y);
1232 velec = _mm_mul_pd(qq33,VV);
1233 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1234 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq33,FF),_mm_mul_pd(vftabscale,rinv33)));
1236 /* Update potential sum for this i atom from the interaction with this j atom. */
1237 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1238 velecsum = _mm_add_pd(velecsum,velec);
1242 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1244 /* Update vectorial force */
1245 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1246 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1247 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1249 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1250 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1251 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1253 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1255 /* Inner loop uses 452 flops */
1258 /* End of innermost loop */
1260 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1261 f+i_coord_offset,fshift+i_shift_offset);
1264 /* Update potential energies */
1265 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1266 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1268 /* Increment number of inner iterations */
1269 inneriter += j_index_end - j_index_start;
1271 /* Outer loop uses 26 flops */
1274 /* Increment number of outer iterations */
1277 /* Update outer/inner flops */
1279 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*452);
1282 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_F_avx_128_fma_double
1283 * Electrostatics interaction: CubicSplineTable
1284 * VdW interaction: LennardJones
1285 * Geometry: Water4-Water4
1286 * Calculate force/pot: Force
1289 nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_F_avx_128_fma_double
1290 (t_nblist * gmx_restrict nlist,
1291 rvec * gmx_restrict xx,
1292 rvec * gmx_restrict ff,
1293 t_forcerec * gmx_restrict fr,
1294 t_mdatoms * gmx_restrict mdatoms,
1295 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1296 t_nrnb * gmx_restrict nrnb)
1298 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1299 * just 0 for non-waters.
1300 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1301 * jnr indices corresponding to data put in the four positions in the SIMD register.
1303 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1304 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1306 int j_coord_offsetA,j_coord_offsetB;
1307 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1308 real rcutoff_scalar;
1309 real *shiftvec,*fshift,*x,*f;
1310 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1312 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1314 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1316 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1318 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1319 int vdwjidx0A,vdwjidx0B;
1320 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1321 int vdwjidx1A,vdwjidx1B;
1322 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1323 int vdwjidx2A,vdwjidx2B;
1324 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1325 int vdwjidx3A,vdwjidx3B;
1326 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1327 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1328 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1329 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1330 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1331 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1332 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1333 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1334 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1335 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1336 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1337 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1340 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1343 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1344 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1346 __m128i ifour = _mm_set1_epi32(4);
1347 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
1349 __m128d dummy_mask,cutoff_mask;
1350 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1351 __m128d one = _mm_set1_pd(1.0);
1352 __m128d two = _mm_set1_pd(2.0);
1358 jindex = nlist->jindex;
1360 shiftidx = nlist->shift;
1362 shiftvec = fr->shift_vec[0];
1363 fshift = fr->fshift[0];
1364 facel = _mm_set1_pd(fr->epsfac);
1365 charge = mdatoms->chargeA;
1366 nvdwtype = fr->ntype;
1367 vdwparam = fr->nbfp;
1368 vdwtype = mdatoms->typeA;
1370 vftab = kernel_data->table_elec->data;
1371 vftabscale = _mm_set1_pd(kernel_data->table_elec->scale);
1373 /* Setup water-specific parameters */
1374 inr = nlist->iinr[0];
1375 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1376 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1377 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1378 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1380 jq1 = _mm_set1_pd(charge[inr+1]);
1381 jq2 = _mm_set1_pd(charge[inr+2]);
1382 jq3 = _mm_set1_pd(charge[inr+3]);
1383 vdwjidx0A = 2*vdwtype[inr+0];
1384 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1385 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1386 qq11 = _mm_mul_pd(iq1,jq1);
1387 qq12 = _mm_mul_pd(iq1,jq2);
1388 qq13 = _mm_mul_pd(iq1,jq3);
1389 qq21 = _mm_mul_pd(iq2,jq1);
1390 qq22 = _mm_mul_pd(iq2,jq2);
1391 qq23 = _mm_mul_pd(iq2,jq3);
1392 qq31 = _mm_mul_pd(iq3,jq1);
1393 qq32 = _mm_mul_pd(iq3,jq2);
1394 qq33 = _mm_mul_pd(iq3,jq3);
1396 /* Avoid stupid compiler warnings */
1398 j_coord_offsetA = 0;
1399 j_coord_offsetB = 0;
1404 /* Start outer loop over neighborlists */
1405 for(iidx=0; iidx<nri; iidx++)
1407 /* Load shift vector for this list */
1408 i_shift_offset = DIM*shiftidx[iidx];
1410 /* Load limits for loop over neighbors */
1411 j_index_start = jindex[iidx];
1412 j_index_end = jindex[iidx+1];
1414 /* Get outer coordinate index */
1416 i_coord_offset = DIM*inr;
1418 /* Load i particle coords and add shift vector */
1419 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1420 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1422 fix0 = _mm_setzero_pd();
1423 fiy0 = _mm_setzero_pd();
1424 fiz0 = _mm_setzero_pd();
1425 fix1 = _mm_setzero_pd();
1426 fiy1 = _mm_setzero_pd();
1427 fiz1 = _mm_setzero_pd();
1428 fix2 = _mm_setzero_pd();
1429 fiy2 = _mm_setzero_pd();
1430 fiz2 = _mm_setzero_pd();
1431 fix3 = _mm_setzero_pd();
1432 fiy3 = _mm_setzero_pd();
1433 fiz3 = _mm_setzero_pd();
1435 /* Start inner kernel loop */
1436 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1439 /* Get j neighbor index, and coordinate index */
1441 jnrB = jjnr[jidx+1];
1442 j_coord_offsetA = DIM*jnrA;
1443 j_coord_offsetB = DIM*jnrB;
1445 /* load j atom coordinates */
1446 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1447 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1448 &jy2,&jz2,&jx3,&jy3,&jz3);
1450 /* Calculate displacement vector */
1451 dx00 = _mm_sub_pd(ix0,jx0);
1452 dy00 = _mm_sub_pd(iy0,jy0);
1453 dz00 = _mm_sub_pd(iz0,jz0);
1454 dx11 = _mm_sub_pd(ix1,jx1);
1455 dy11 = _mm_sub_pd(iy1,jy1);
1456 dz11 = _mm_sub_pd(iz1,jz1);
1457 dx12 = _mm_sub_pd(ix1,jx2);
1458 dy12 = _mm_sub_pd(iy1,jy2);
1459 dz12 = _mm_sub_pd(iz1,jz2);
1460 dx13 = _mm_sub_pd(ix1,jx3);
1461 dy13 = _mm_sub_pd(iy1,jy3);
1462 dz13 = _mm_sub_pd(iz1,jz3);
1463 dx21 = _mm_sub_pd(ix2,jx1);
1464 dy21 = _mm_sub_pd(iy2,jy1);
1465 dz21 = _mm_sub_pd(iz2,jz1);
1466 dx22 = _mm_sub_pd(ix2,jx2);
1467 dy22 = _mm_sub_pd(iy2,jy2);
1468 dz22 = _mm_sub_pd(iz2,jz2);
1469 dx23 = _mm_sub_pd(ix2,jx3);
1470 dy23 = _mm_sub_pd(iy2,jy3);
1471 dz23 = _mm_sub_pd(iz2,jz3);
1472 dx31 = _mm_sub_pd(ix3,jx1);
1473 dy31 = _mm_sub_pd(iy3,jy1);
1474 dz31 = _mm_sub_pd(iz3,jz1);
1475 dx32 = _mm_sub_pd(ix3,jx2);
1476 dy32 = _mm_sub_pd(iy3,jy2);
1477 dz32 = _mm_sub_pd(iz3,jz2);
1478 dx33 = _mm_sub_pd(ix3,jx3);
1479 dy33 = _mm_sub_pd(iy3,jy3);
1480 dz33 = _mm_sub_pd(iz3,jz3);
1482 /* Calculate squared distance and things based on it */
1483 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1484 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1485 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1486 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1487 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1488 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1489 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1490 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1491 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1492 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1494 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1495 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1496 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1497 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1498 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1499 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1500 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1501 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1502 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1504 rinvsq00 = gmx_mm_inv_pd(rsq00);
1506 fjx0 = _mm_setzero_pd();
1507 fjy0 = _mm_setzero_pd();
1508 fjz0 = _mm_setzero_pd();
1509 fjx1 = _mm_setzero_pd();
1510 fjy1 = _mm_setzero_pd();
1511 fjz1 = _mm_setzero_pd();
1512 fjx2 = _mm_setzero_pd();
1513 fjy2 = _mm_setzero_pd();
1514 fjz2 = _mm_setzero_pd();
1515 fjx3 = _mm_setzero_pd();
1516 fjy3 = _mm_setzero_pd();
1517 fjz3 = _mm_setzero_pd();
1519 /**************************
1520 * CALCULATE INTERACTIONS *
1521 **************************/
1523 /* LENNARD-JONES DISPERSION/REPULSION */
1525 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1526 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1530 /* Update vectorial force */
1531 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1532 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1533 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1535 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1536 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1537 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1539 /**************************
1540 * CALCULATE INTERACTIONS *
1541 **************************/
1543 r11 = _mm_mul_pd(rsq11,rinv11);
1545 /* Calculate table index by multiplying r with table scale and truncate to integer */
1546 rt = _mm_mul_pd(r11,vftabscale);
1547 vfitab = _mm_cvttpd_epi32(rt);
1549 vfeps = _mm_frcz_pd(rt);
1551 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1553 twovfeps = _mm_add_pd(vfeps,vfeps);
1554 vfitab = _mm_slli_epi32(vfitab,2);
1556 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1557 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1558 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1559 GMX_MM_TRANSPOSE2_PD(Y,F);
1560 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1561 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1562 GMX_MM_TRANSPOSE2_PD(G,H);
1563 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1564 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1565 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
1569 /* Update vectorial force */
1570 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1571 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1572 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1574 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1575 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1576 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1578 /**************************
1579 * CALCULATE INTERACTIONS *
1580 **************************/
1582 r12 = _mm_mul_pd(rsq12,rinv12);
1584 /* Calculate table index by multiplying r with table scale and truncate to integer */
1585 rt = _mm_mul_pd(r12,vftabscale);
1586 vfitab = _mm_cvttpd_epi32(rt);
1588 vfeps = _mm_frcz_pd(rt);
1590 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1592 twovfeps = _mm_add_pd(vfeps,vfeps);
1593 vfitab = _mm_slli_epi32(vfitab,2);
1595 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1596 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1597 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1598 GMX_MM_TRANSPOSE2_PD(Y,F);
1599 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1600 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1601 GMX_MM_TRANSPOSE2_PD(G,H);
1602 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1603 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1604 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
1608 /* Update vectorial force */
1609 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1610 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1611 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1613 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1614 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1615 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1617 /**************************
1618 * CALCULATE INTERACTIONS *
1619 **************************/
1621 r13 = _mm_mul_pd(rsq13,rinv13);
1623 /* Calculate table index by multiplying r with table scale and truncate to integer */
1624 rt = _mm_mul_pd(r13,vftabscale);
1625 vfitab = _mm_cvttpd_epi32(rt);
1627 vfeps = _mm_frcz_pd(rt);
1629 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1631 twovfeps = _mm_add_pd(vfeps,vfeps);
1632 vfitab = _mm_slli_epi32(vfitab,2);
1634 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1635 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1636 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1637 GMX_MM_TRANSPOSE2_PD(Y,F);
1638 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1639 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1640 GMX_MM_TRANSPOSE2_PD(G,H);
1641 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1642 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1643 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq13,FF),_mm_mul_pd(vftabscale,rinv13)));
1647 /* Update vectorial force */
1648 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1649 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1650 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1652 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1653 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1654 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1656 /**************************
1657 * CALCULATE INTERACTIONS *
1658 **************************/
1660 r21 = _mm_mul_pd(rsq21,rinv21);
1662 /* Calculate table index by multiplying r with table scale and truncate to integer */
1663 rt = _mm_mul_pd(r21,vftabscale);
1664 vfitab = _mm_cvttpd_epi32(rt);
1666 vfeps = _mm_frcz_pd(rt);
1668 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1670 twovfeps = _mm_add_pd(vfeps,vfeps);
1671 vfitab = _mm_slli_epi32(vfitab,2);
1673 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1674 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1675 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1676 GMX_MM_TRANSPOSE2_PD(Y,F);
1677 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1678 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1679 GMX_MM_TRANSPOSE2_PD(G,H);
1680 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1681 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1682 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
1686 /* Update vectorial force */
1687 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1688 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1689 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1691 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1692 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1693 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1695 /**************************
1696 * CALCULATE INTERACTIONS *
1697 **************************/
1699 r22 = _mm_mul_pd(rsq22,rinv22);
1701 /* Calculate table index by multiplying r with table scale and truncate to integer */
1702 rt = _mm_mul_pd(r22,vftabscale);
1703 vfitab = _mm_cvttpd_epi32(rt);
1705 vfeps = _mm_frcz_pd(rt);
1707 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1709 twovfeps = _mm_add_pd(vfeps,vfeps);
1710 vfitab = _mm_slli_epi32(vfitab,2);
1712 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1713 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1714 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1715 GMX_MM_TRANSPOSE2_PD(Y,F);
1716 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1717 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1718 GMX_MM_TRANSPOSE2_PD(G,H);
1719 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1720 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1721 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
1725 /* Update vectorial force */
1726 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1727 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1728 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1730 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1731 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1732 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1734 /**************************
1735 * CALCULATE INTERACTIONS *
1736 **************************/
1738 r23 = _mm_mul_pd(rsq23,rinv23);
1740 /* Calculate table index by multiplying r with table scale and truncate to integer */
1741 rt = _mm_mul_pd(r23,vftabscale);
1742 vfitab = _mm_cvttpd_epi32(rt);
1744 vfeps = _mm_frcz_pd(rt);
1746 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1748 twovfeps = _mm_add_pd(vfeps,vfeps);
1749 vfitab = _mm_slli_epi32(vfitab,2);
1751 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1752 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1753 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1754 GMX_MM_TRANSPOSE2_PD(Y,F);
1755 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1756 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1757 GMX_MM_TRANSPOSE2_PD(G,H);
1758 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1759 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1760 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq23,FF),_mm_mul_pd(vftabscale,rinv23)));
1764 /* Update vectorial force */
1765 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1766 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1767 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1769 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1770 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1771 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1773 /**************************
1774 * CALCULATE INTERACTIONS *
1775 **************************/
1777 r31 = _mm_mul_pd(rsq31,rinv31);
1779 /* Calculate table index by multiplying r with table scale and truncate to integer */
1780 rt = _mm_mul_pd(r31,vftabscale);
1781 vfitab = _mm_cvttpd_epi32(rt);
1783 vfeps = _mm_frcz_pd(rt);
1785 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1787 twovfeps = _mm_add_pd(vfeps,vfeps);
1788 vfitab = _mm_slli_epi32(vfitab,2);
1790 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1791 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1792 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1793 GMX_MM_TRANSPOSE2_PD(Y,F);
1794 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1795 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1796 GMX_MM_TRANSPOSE2_PD(G,H);
1797 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1798 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1799 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq31,FF),_mm_mul_pd(vftabscale,rinv31)));
1803 /* Update vectorial force */
1804 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1805 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1806 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1808 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1809 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1810 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1812 /**************************
1813 * CALCULATE INTERACTIONS *
1814 **************************/
1816 r32 = _mm_mul_pd(rsq32,rinv32);
1818 /* Calculate table index by multiplying r with table scale and truncate to integer */
1819 rt = _mm_mul_pd(r32,vftabscale);
1820 vfitab = _mm_cvttpd_epi32(rt);
1822 vfeps = _mm_frcz_pd(rt);
1824 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1826 twovfeps = _mm_add_pd(vfeps,vfeps);
1827 vfitab = _mm_slli_epi32(vfitab,2);
1829 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1830 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1831 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1832 GMX_MM_TRANSPOSE2_PD(Y,F);
1833 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1834 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1835 GMX_MM_TRANSPOSE2_PD(G,H);
1836 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1837 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1838 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq32,FF),_mm_mul_pd(vftabscale,rinv32)));
1842 /* Update vectorial force */
1843 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1844 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1845 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1847 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1848 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1849 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1851 /**************************
1852 * CALCULATE INTERACTIONS *
1853 **************************/
1855 r33 = _mm_mul_pd(rsq33,rinv33);
1857 /* Calculate table index by multiplying r with table scale and truncate to integer */
1858 rt = _mm_mul_pd(r33,vftabscale);
1859 vfitab = _mm_cvttpd_epi32(rt);
1861 vfeps = _mm_frcz_pd(rt);
1863 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1865 twovfeps = _mm_add_pd(vfeps,vfeps);
1866 vfitab = _mm_slli_epi32(vfitab,2);
1868 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1869 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1870 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1871 GMX_MM_TRANSPOSE2_PD(Y,F);
1872 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1873 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1874 GMX_MM_TRANSPOSE2_PD(G,H);
1875 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1876 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1877 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq33,FF),_mm_mul_pd(vftabscale,rinv33)));
1881 /* Update vectorial force */
1882 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1883 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1884 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1886 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1887 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1888 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1890 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);
1892 /* Inner loop uses 411 flops */
1895 if(jidx<j_index_end)
1899 j_coord_offsetA = DIM*jnrA;
1901 /* load j atom coordinates */
1902 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1903 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1904 &jy2,&jz2,&jx3,&jy3,&jz3);
1906 /* Calculate displacement vector */
1907 dx00 = _mm_sub_pd(ix0,jx0);
1908 dy00 = _mm_sub_pd(iy0,jy0);
1909 dz00 = _mm_sub_pd(iz0,jz0);
1910 dx11 = _mm_sub_pd(ix1,jx1);
1911 dy11 = _mm_sub_pd(iy1,jy1);
1912 dz11 = _mm_sub_pd(iz1,jz1);
1913 dx12 = _mm_sub_pd(ix1,jx2);
1914 dy12 = _mm_sub_pd(iy1,jy2);
1915 dz12 = _mm_sub_pd(iz1,jz2);
1916 dx13 = _mm_sub_pd(ix1,jx3);
1917 dy13 = _mm_sub_pd(iy1,jy3);
1918 dz13 = _mm_sub_pd(iz1,jz3);
1919 dx21 = _mm_sub_pd(ix2,jx1);
1920 dy21 = _mm_sub_pd(iy2,jy1);
1921 dz21 = _mm_sub_pd(iz2,jz1);
1922 dx22 = _mm_sub_pd(ix2,jx2);
1923 dy22 = _mm_sub_pd(iy2,jy2);
1924 dz22 = _mm_sub_pd(iz2,jz2);
1925 dx23 = _mm_sub_pd(ix2,jx3);
1926 dy23 = _mm_sub_pd(iy2,jy3);
1927 dz23 = _mm_sub_pd(iz2,jz3);
1928 dx31 = _mm_sub_pd(ix3,jx1);
1929 dy31 = _mm_sub_pd(iy3,jy1);
1930 dz31 = _mm_sub_pd(iz3,jz1);
1931 dx32 = _mm_sub_pd(ix3,jx2);
1932 dy32 = _mm_sub_pd(iy3,jy2);
1933 dz32 = _mm_sub_pd(iz3,jz2);
1934 dx33 = _mm_sub_pd(ix3,jx3);
1935 dy33 = _mm_sub_pd(iy3,jy3);
1936 dz33 = _mm_sub_pd(iz3,jz3);
1938 /* Calculate squared distance and things based on it */
1939 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1940 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1941 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1942 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1943 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1944 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1945 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1946 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1947 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1948 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1950 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1951 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1952 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1953 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1954 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1955 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1956 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1957 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1958 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1960 rinvsq00 = gmx_mm_inv_pd(rsq00);
1962 fjx0 = _mm_setzero_pd();
1963 fjy0 = _mm_setzero_pd();
1964 fjz0 = _mm_setzero_pd();
1965 fjx1 = _mm_setzero_pd();
1966 fjy1 = _mm_setzero_pd();
1967 fjz1 = _mm_setzero_pd();
1968 fjx2 = _mm_setzero_pd();
1969 fjy2 = _mm_setzero_pd();
1970 fjz2 = _mm_setzero_pd();
1971 fjx3 = _mm_setzero_pd();
1972 fjy3 = _mm_setzero_pd();
1973 fjz3 = _mm_setzero_pd();
1975 /**************************
1976 * CALCULATE INTERACTIONS *
1977 **************************/
1979 /* LENNARD-JONES DISPERSION/REPULSION */
1981 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1982 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1986 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1988 /* Update vectorial force */
1989 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1990 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1991 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1993 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1994 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1995 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1997 /**************************
1998 * CALCULATE INTERACTIONS *
1999 **************************/
2001 r11 = _mm_mul_pd(rsq11,rinv11);
2003 /* Calculate table index by multiplying r with table scale and truncate to integer */
2004 rt = _mm_mul_pd(r11,vftabscale);
2005 vfitab = _mm_cvttpd_epi32(rt);
2007 vfeps = _mm_frcz_pd(rt);
2009 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2011 twovfeps = _mm_add_pd(vfeps,vfeps);
2012 vfitab = _mm_slli_epi32(vfitab,2);
2014 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2015 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2016 F = _mm_setzero_pd();
2017 GMX_MM_TRANSPOSE2_PD(Y,F);
2018 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2019 H = _mm_setzero_pd();
2020 GMX_MM_TRANSPOSE2_PD(G,H);
2021 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2022 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2023 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
2027 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2029 /* Update vectorial force */
2030 fix1 = _mm_macc_pd(dx11,fscal,fix1);
2031 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
2032 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
2034 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
2035 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
2036 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
2038 /**************************
2039 * CALCULATE INTERACTIONS *
2040 **************************/
2042 r12 = _mm_mul_pd(rsq12,rinv12);
2044 /* Calculate table index by multiplying r with table scale and truncate to integer */
2045 rt = _mm_mul_pd(r12,vftabscale);
2046 vfitab = _mm_cvttpd_epi32(rt);
2048 vfeps = _mm_frcz_pd(rt);
2050 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2052 twovfeps = _mm_add_pd(vfeps,vfeps);
2053 vfitab = _mm_slli_epi32(vfitab,2);
2055 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2056 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2057 F = _mm_setzero_pd();
2058 GMX_MM_TRANSPOSE2_PD(Y,F);
2059 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2060 H = _mm_setzero_pd();
2061 GMX_MM_TRANSPOSE2_PD(G,H);
2062 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2063 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2064 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
2068 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2070 /* Update vectorial force */
2071 fix1 = _mm_macc_pd(dx12,fscal,fix1);
2072 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
2073 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
2075 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
2076 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
2077 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
2079 /**************************
2080 * CALCULATE INTERACTIONS *
2081 **************************/
2083 r13 = _mm_mul_pd(rsq13,rinv13);
2085 /* Calculate table index by multiplying r with table scale and truncate to integer */
2086 rt = _mm_mul_pd(r13,vftabscale);
2087 vfitab = _mm_cvttpd_epi32(rt);
2089 vfeps = _mm_frcz_pd(rt);
2091 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2093 twovfeps = _mm_add_pd(vfeps,vfeps);
2094 vfitab = _mm_slli_epi32(vfitab,2);
2096 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2097 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2098 F = _mm_setzero_pd();
2099 GMX_MM_TRANSPOSE2_PD(Y,F);
2100 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2101 H = _mm_setzero_pd();
2102 GMX_MM_TRANSPOSE2_PD(G,H);
2103 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2104 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2105 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq13,FF),_mm_mul_pd(vftabscale,rinv13)));
2109 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2111 /* Update vectorial force */
2112 fix1 = _mm_macc_pd(dx13,fscal,fix1);
2113 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
2114 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
2116 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
2117 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
2118 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
2120 /**************************
2121 * CALCULATE INTERACTIONS *
2122 **************************/
2124 r21 = _mm_mul_pd(rsq21,rinv21);
2126 /* Calculate table index by multiplying r with table scale and truncate to integer */
2127 rt = _mm_mul_pd(r21,vftabscale);
2128 vfitab = _mm_cvttpd_epi32(rt);
2130 vfeps = _mm_frcz_pd(rt);
2132 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2134 twovfeps = _mm_add_pd(vfeps,vfeps);
2135 vfitab = _mm_slli_epi32(vfitab,2);
2137 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2138 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2139 F = _mm_setzero_pd();
2140 GMX_MM_TRANSPOSE2_PD(Y,F);
2141 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2142 H = _mm_setzero_pd();
2143 GMX_MM_TRANSPOSE2_PD(G,H);
2144 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2145 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2146 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
2150 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2152 /* Update vectorial force */
2153 fix2 = _mm_macc_pd(dx21,fscal,fix2);
2154 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
2155 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
2157 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
2158 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
2159 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
2161 /**************************
2162 * CALCULATE INTERACTIONS *
2163 **************************/
2165 r22 = _mm_mul_pd(rsq22,rinv22);
2167 /* Calculate table index by multiplying r with table scale and truncate to integer */
2168 rt = _mm_mul_pd(r22,vftabscale);
2169 vfitab = _mm_cvttpd_epi32(rt);
2171 vfeps = _mm_frcz_pd(rt);
2173 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2175 twovfeps = _mm_add_pd(vfeps,vfeps);
2176 vfitab = _mm_slli_epi32(vfitab,2);
2178 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2179 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2180 F = _mm_setzero_pd();
2181 GMX_MM_TRANSPOSE2_PD(Y,F);
2182 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2183 H = _mm_setzero_pd();
2184 GMX_MM_TRANSPOSE2_PD(G,H);
2185 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2186 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2187 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
2191 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2193 /* Update vectorial force */
2194 fix2 = _mm_macc_pd(dx22,fscal,fix2);
2195 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
2196 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
2198 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
2199 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
2200 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
2202 /**************************
2203 * CALCULATE INTERACTIONS *
2204 **************************/
2206 r23 = _mm_mul_pd(rsq23,rinv23);
2208 /* Calculate table index by multiplying r with table scale and truncate to integer */
2209 rt = _mm_mul_pd(r23,vftabscale);
2210 vfitab = _mm_cvttpd_epi32(rt);
2212 vfeps = _mm_frcz_pd(rt);
2214 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2216 twovfeps = _mm_add_pd(vfeps,vfeps);
2217 vfitab = _mm_slli_epi32(vfitab,2);
2219 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2220 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2221 F = _mm_setzero_pd();
2222 GMX_MM_TRANSPOSE2_PD(Y,F);
2223 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2224 H = _mm_setzero_pd();
2225 GMX_MM_TRANSPOSE2_PD(G,H);
2226 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2227 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2228 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq23,FF),_mm_mul_pd(vftabscale,rinv23)));
2232 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2234 /* Update vectorial force */
2235 fix2 = _mm_macc_pd(dx23,fscal,fix2);
2236 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
2237 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
2239 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
2240 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
2241 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
2243 /**************************
2244 * CALCULATE INTERACTIONS *
2245 **************************/
2247 r31 = _mm_mul_pd(rsq31,rinv31);
2249 /* Calculate table index by multiplying r with table scale and truncate to integer */
2250 rt = _mm_mul_pd(r31,vftabscale);
2251 vfitab = _mm_cvttpd_epi32(rt);
2253 vfeps = _mm_frcz_pd(rt);
2255 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2257 twovfeps = _mm_add_pd(vfeps,vfeps);
2258 vfitab = _mm_slli_epi32(vfitab,2);
2260 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2261 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2262 F = _mm_setzero_pd();
2263 GMX_MM_TRANSPOSE2_PD(Y,F);
2264 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2265 H = _mm_setzero_pd();
2266 GMX_MM_TRANSPOSE2_PD(G,H);
2267 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2268 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2269 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq31,FF),_mm_mul_pd(vftabscale,rinv31)));
2273 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2275 /* Update vectorial force */
2276 fix3 = _mm_macc_pd(dx31,fscal,fix3);
2277 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
2278 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
2280 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
2281 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
2282 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
2284 /**************************
2285 * CALCULATE INTERACTIONS *
2286 **************************/
2288 r32 = _mm_mul_pd(rsq32,rinv32);
2290 /* Calculate table index by multiplying r with table scale and truncate to integer */
2291 rt = _mm_mul_pd(r32,vftabscale);
2292 vfitab = _mm_cvttpd_epi32(rt);
2294 vfeps = _mm_frcz_pd(rt);
2296 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2298 twovfeps = _mm_add_pd(vfeps,vfeps);
2299 vfitab = _mm_slli_epi32(vfitab,2);
2301 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2302 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2303 F = _mm_setzero_pd();
2304 GMX_MM_TRANSPOSE2_PD(Y,F);
2305 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2306 H = _mm_setzero_pd();
2307 GMX_MM_TRANSPOSE2_PD(G,H);
2308 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2309 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2310 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq32,FF),_mm_mul_pd(vftabscale,rinv32)));
2314 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2316 /* Update vectorial force */
2317 fix3 = _mm_macc_pd(dx32,fscal,fix3);
2318 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
2319 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
2321 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
2322 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
2323 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
2325 /**************************
2326 * CALCULATE INTERACTIONS *
2327 **************************/
2329 r33 = _mm_mul_pd(rsq33,rinv33);
2331 /* Calculate table index by multiplying r with table scale and truncate to integer */
2332 rt = _mm_mul_pd(r33,vftabscale);
2333 vfitab = _mm_cvttpd_epi32(rt);
2335 vfeps = _mm_frcz_pd(rt);
2337 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2339 twovfeps = _mm_add_pd(vfeps,vfeps);
2340 vfitab = _mm_slli_epi32(vfitab,2);
2342 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2343 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2344 F = _mm_setzero_pd();
2345 GMX_MM_TRANSPOSE2_PD(Y,F);
2346 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2347 H = _mm_setzero_pd();
2348 GMX_MM_TRANSPOSE2_PD(G,H);
2349 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2350 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2351 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq33,FF),_mm_mul_pd(vftabscale,rinv33)));
2355 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2357 /* Update vectorial force */
2358 fix3 = _mm_macc_pd(dx33,fscal,fix3);
2359 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
2360 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
2362 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
2363 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
2364 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
2366 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2368 /* Inner loop uses 411 flops */
2371 /* End of innermost loop */
2373 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2374 f+i_coord_offset,fshift+i_shift_offset);
2376 /* Increment number of inner iterations */
2377 inneriter += j_index_end - j_index_start;
2379 /* Outer loop uses 24 flops */
2382 /* Increment number of outer iterations */
2385 /* Update outer/inner flops */
2387 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*411);