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36 * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
48 #include "kernelutil_x86_avx_128_fma_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_VF_avx_128_fma_double
52 * Electrostatics interaction: CubicSplineTable
53 * VdW interaction: LennardJones
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_VF_avx_128_fma_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
87 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
88 int vdwjidx0A,vdwjidx0B;
89 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 int vdwjidx1A,vdwjidx1B;
91 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
92 int vdwjidx2A,vdwjidx2B;
93 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
94 int vdwjidx3A,vdwjidx3B;
95 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
96 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
97 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
98 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
99 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
100 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
101 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
102 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
103 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
104 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
105 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
106 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
109 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
112 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
113 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
115 __m128i ifour = _mm_set1_epi32(4);
116 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
118 __m128d dummy_mask,cutoff_mask;
119 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
120 __m128d one = _mm_set1_pd(1.0);
121 __m128d two = _mm_set1_pd(2.0);
127 jindex = nlist->jindex;
129 shiftidx = nlist->shift;
131 shiftvec = fr->shift_vec[0];
132 fshift = fr->fshift[0];
133 facel = _mm_set1_pd(fr->epsfac);
134 charge = mdatoms->chargeA;
135 nvdwtype = fr->ntype;
137 vdwtype = mdatoms->typeA;
139 vftab = kernel_data->table_elec->data;
140 vftabscale = _mm_set1_pd(kernel_data->table_elec->scale);
142 /* Setup water-specific parameters */
143 inr = nlist->iinr[0];
144 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
145 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
146 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
147 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
149 jq1 = _mm_set1_pd(charge[inr+1]);
150 jq2 = _mm_set1_pd(charge[inr+2]);
151 jq3 = _mm_set1_pd(charge[inr+3]);
152 vdwjidx0A = 2*vdwtype[inr+0];
153 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
154 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
155 qq11 = _mm_mul_pd(iq1,jq1);
156 qq12 = _mm_mul_pd(iq1,jq2);
157 qq13 = _mm_mul_pd(iq1,jq3);
158 qq21 = _mm_mul_pd(iq2,jq1);
159 qq22 = _mm_mul_pd(iq2,jq2);
160 qq23 = _mm_mul_pd(iq2,jq3);
161 qq31 = _mm_mul_pd(iq3,jq1);
162 qq32 = _mm_mul_pd(iq3,jq2);
163 qq33 = _mm_mul_pd(iq3,jq3);
165 /* Avoid stupid compiler warnings */
173 /* Start outer loop over neighborlists */
174 for(iidx=0; iidx<nri; iidx++)
176 /* Load shift vector for this list */
177 i_shift_offset = DIM*shiftidx[iidx];
179 /* Load limits for loop over neighbors */
180 j_index_start = jindex[iidx];
181 j_index_end = jindex[iidx+1];
183 /* Get outer coordinate index */
185 i_coord_offset = DIM*inr;
187 /* Load i particle coords and add shift vector */
188 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
189 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
191 fix0 = _mm_setzero_pd();
192 fiy0 = _mm_setzero_pd();
193 fiz0 = _mm_setzero_pd();
194 fix1 = _mm_setzero_pd();
195 fiy1 = _mm_setzero_pd();
196 fiz1 = _mm_setzero_pd();
197 fix2 = _mm_setzero_pd();
198 fiy2 = _mm_setzero_pd();
199 fiz2 = _mm_setzero_pd();
200 fix3 = _mm_setzero_pd();
201 fiy3 = _mm_setzero_pd();
202 fiz3 = _mm_setzero_pd();
204 /* Reset potential sums */
205 velecsum = _mm_setzero_pd();
206 vvdwsum = _mm_setzero_pd();
208 /* Start inner kernel loop */
209 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
212 /* Get j neighbor index, and coordinate index */
215 j_coord_offsetA = DIM*jnrA;
216 j_coord_offsetB = DIM*jnrB;
218 /* load j atom coordinates */
219 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
220 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
221 &jy2,&jz2,&jx3,&jy3,&jz3);
223 /* Calculate displacement vector */
224 dx00 = _mm_sub_pd(ix0,jx0);
225 dy00 = _mm_sub_pd(iy0,jy0);
226 dz00 = _mm_sub_pd(iz0,jz0);
227 dx11 = _mm_sub_pd(ix1,jx1);
228 dy11 = _mm_sub_pd(iy1,jy1);
229 dz11 = _mm_sub_pd(iz1,jz1);
230 dx12 = _mm_sub_pd(ix1,jx2);
231 dy12 = _mm_sub_pd(iy1,jy2);
232 dz12 = _mm_sub_pd(iz1,jz2);
233 dx13 = _mm_sub_pd(ix1,jx3);
234 dy13 = _mm_sub_pd(iy1,jy3);
235 dz13 = _mm_sub_pd(iz1,jz3);
236 dx21 = _mm_sub_pd(ix2,jx1);
237 dy21 = _mm_sub_pd(iy2,jy1);
238 dz21 = _mm_sub_pd(iz2,jz1);
239 dx22 = _mm_sub_pd(ix2,jx2);
240 dy22 = _mm_sub_pd(iy2,jy2);
241 dz22 = _mm_sub_pd(iz2,jz2);
242 dx23 = _mm_sub_pd(ix2,jx3);
243 dy23 = _mm_sub_pd(iy2,jy3);
244 dz23 = _mm_sub_pd(iz2,jz3);
245 dx31 = _mm_sub_pd(ix3,jx1);
246 dy31 = _mm_sub_pd(iy3,jy1);
247 dz31 = _mm_sub_pd(iz3,jz1);
248 dx32 = _mm_sub_pd(ix3,jx2);
249 dy32 = _mm_sub_pd(iy3,jy2);
250 dz32 = _mm_sub_pd(iz3,jz2);
251 dx33 = _mm_sub_pd(ix3,jx3);
252 dy33 = _mm_sub_pd(iy3,jy3);
253 dz33 = _mm_sub_pd(iz3,jz3);
255 /* Calculate squared distance and things based on it */
256 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
257 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
258 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
259 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
260 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
261 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
262 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
263 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
264 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
265 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
267 rinv11 = gmx_mm_invsqrt_pd(rsq11);
268 rinv12 = gmx_mm_invsqrt_pd(rsq12);
269 rinv13 = gmx_mm_invsqrt_pd(rsq13);
270 rinv21 = gmx_mm_invsqrt_pd(rsq21);
271 rinv22 = gmx_mm_invsqrt_pd(rsq22);
272 rinv23 = gmx_mm_invsqrt_pd(rsq23);
273 rinv31 = gmx_mm_invsqrt_pd(rsq31);
274 rinv32 = gmx_mm_invsqrt_pd(rsq32);
275 rinv33 = gmx_mm_invsqrt_pd(rsq33);
277 rinvsq00 = gmx_mm_inv_pd(rsq00);
279 fjx0 = _mm_setzero_pd();
280 fjy0 = _mm_setzero_pd();
281 fjz0 = _mm_setzero_pd();
282 fjx1 = _mm_setzero_pd();
283 fjy1 = _mm_setzero_pd();
284 fjz1 = _mm_setzero_pd();
285 fjx2 = _mm_setzero_pd();
286 fjy2 = _mm_setzero_pd();
287 fjz2 = _mm_setzero_pd();
288 fjx3 = _mm_setzero_pd();
289 fjy3 = _mm_setzero_pd();
290 fjz3 = _mm_setzero_pd();
292 /**************************
293 * CALCULATE INTERACTIONS *
294 **************************/
296 /* LENNARD-JONES DISPERSION/REPULSION */
298 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
299 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
300 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
301 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
302 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
304 /* Update potential sum for this i atom from the interaction with this j atom. */
305 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
309 /* Update vectorial force */
310 fix0 = _mm_macc_pd(dx00,fscal,fix0);
311 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
312 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
314 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
315 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
316 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
318 /**************************
319 * CALCULATE INTERACTIONS *
320 **************************/
322 r11 = _mm_mul_pd(rsq11,rinv11);
324 /* Calculate table index by multiplying r with table scale and truncate to integer */
325 rt = _mm_mul_pd(r11,vftabscale);
326 vfitab = _mm_cvttpd_epi32(rt);
328 vfeps = _mm_frcz_pd(rt);
330 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
332 twovfeps = _mm_add_pd(vfeps,vfeps);
333 vfitab = _mm_slli_epi32(vfitab,2);
335 /* CUBIC SPLINE TABLE ELECTROSTATICS */
336 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
337 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
338 GMX_MM_TRANSPOSE2_PD(Y,F);
339 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
340 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
341 GMX_MM_TRANSPOSE2_PD(G,H);
342 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
343 VV = _mm_macc_pd(vfeps,Fp,Y);
344 velec = _mm_mul_pd(qq11,VV);
345 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
346 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
348 /* Update potential sum for this i atom from the interaction with this j atom. */
349 velecsum = _mm_add_pd(velecsum,velec);
353 /* Update vectorial force */
354 fix1 = _mm_macc_pd(dx11,fscal,fix1);
355 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
356 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
358 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
359 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
360 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
362 /**************************
363 * CALCULATE INTERACTIONS *
364 **************************/
366 r12 = _mm_mul_pd(rsq12,rinv12);
368 /* Calculate table index by multiplying r with table scale and truncate to integer */
369 rt = _mm_mul_pd(r12,vftabscale);
370 vfitab = _mm_cvttpd_epi32(rt);
372 vfeps = _mm_frcz_pd(rt);
374 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
376 twovfeps = _mm_add_pd(vfeps,vfeps);
377 vfitab = _mm_slli_epi32(vfitab,2);
379 /* CUBIC SPLINE TABLE ELECTROSTATICS */
380 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
381 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
382 GMX_MM_TRANSPOSE2_PD(Y,F);
383 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
384 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
385 GMX_MM_TRANSPOSE2_PD(G,H);
386 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
387 VV = _mm_macc_pd(vfeps,Fp,Y);
388 velec = _mm_mul_pd(qq12,VV);
389 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
390 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
392 /* Update potential sum for this i atom from the interaction with this j atom. */
393 velecsum = _mm_add_pd(velecsum,velec);
397 /* Update vectorial force */
398 fix1 = _mm_macc_pd(dx12,fscal,fix1);
399 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
400 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
402 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
403 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
404 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
406 /**************************
407 * CALCULATE INTERACTIONS *
408 **************************/
410 r13 = _mm_mul_pd(rsq13,rinv13);
412 /* Calculate table index by multiplying r with table scale and truncate to integer */
413 rt = _mm_mul_pd(r13,vftabscale);
414 vfitab = _mm_cvttpd_epi32(rt);
416 vfeps = _mm_frcz_pd(rt);
418 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
420 twovfeps = _mm_add_pd(vfeps,vfeps);
421 vfitab = _mm_slli_epi32(vfitab,2);
423 /* CUBIC SPLINE TABLE ELECTROSTATICS */
424 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
425 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
426 GMX_MM_TRANSPOSE2_PD(Y,F);
427 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
428 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
429 GMX_MM_TRANSPOSE2_PD(G,H);
430 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
431 VV = _mm_macc_pd(vfeps,Fp,Y);
432 velec = _mm_mul_pd(qq13,VV);
433 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
434 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq13,FF),_mm_mul_pd(vftabscale,rinv13)));
436 /* Update potential sum for this i atom from the interaction with this j atom. */
437 velecsum = _mm_add_pd(velecsum,velec);
441 /* Update vectorial force */
442 fix1 = _mm_macc_pd(dx13,fscal,fix1);
443 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
444 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
446 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
447 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
448 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
450 /**************************
451 * CALCULATE INTERACTIONS *
452 **************************/
454 r21 = _mm_mul_pd(rsq21,rinv21);
456 /* Calculate table index by multiplying r with table scale and truncate to integer */
457 rt = _mm_mul_pd(r21,vftabscale);
458 vfitab = _mm_cvttpd_epi32(rt);
460 vfeps = _mm_frcz_pd(rt);
462 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
464 twovfeps = _mm_add_pd(vfeps,vfeps);
465 vfitab = _mm_slli_epi32(vfitab,2);
467 /* CUBIC SPLINE TABLE ELECTROSTATICS */
468 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
469 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
470 GMX_MM_TRANSPOSE2_PD(Y,F);
471 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
472 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
473 GMX_MM_TRANSPOSE2_PD(G,H);
474 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
475 VV = _mm_macc_pd(vfeps,Fp,Y);
476 velec = _mm_mul_pd(qq21,VV);
477 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
478 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
480 /* Update potential sum for this i atom from the interaction with this j atom. */
481 velecsum = _mm_add_pd(velecsum,velec);
485 /* Update vectorial force */
486 fix2 = _mm_macc_pd(dx21,fscal,fix2);
487 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
488 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
490 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
491 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
492 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
494 /**************************
495 * CALCULATE INTERACTIONS *
496 **************************/
498 r22 = _mm_mul_pd(rsq22,rinv22);
500 /* Calculate table index by multiplying r with table scale and truncate to integer */
501 rt = _mm_mul_pd(r22,vftabscale);
502 vfitab = _mm_cvttpd_epi32(rt);
504 vfeps = _mm_frcz_pd(rt);
506 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
508 twovfeps = _mm_add_pd(vfeps,vfeps);
509 vfitab = _mm_slli_epi32(vfitab,2);
511 /* CUBIC SPLINE TABLE ELECTROSTATICS */
512 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
513 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
514 GMX_MM_TRANSPOSE2_PD(Y,F);
515 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
516 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
517 GMX_MM_TRANSPOSE2_PD(G,H);
518 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
519 VV = _mm_macc_pd(vfeps,Fp,Y);
520 velec = _mm_mul_pd(qq22,VV);
521 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
522 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
524 /* Update potential sum for this i atom from the interaction with this j atom. */
525 velecsum = _mm_add_pd(velecsum,velec);
529 /* Update vectorial force */
530 fix2 = _mm_macc_pd(dx22,fscal,fix2);
531 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
532 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
534 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
535 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
536 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
538 /**************************
539 * CALCULATE INTERACTIONS *
540 **************************/
542 r23 = _mm_mul_pd(rsq23,rinv23);
544 /* Calculate table index by multiplying r with table scale and truncate to integer */
545 rt = _mm_mul_pd(r23,vftabscale);
546 vfitab = _mm_cvttpd_epi32(rt);
548 vfeps = _mm_frcz_pd(rt);
550 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
552 twovfeps = _mm_add_pd(vfeps,vfeps);
553 vfitab = _mm_slli_epi32(vfitab,2);
555 /* CUBIC SPLINE TABLE ELECTROSTATICS */
556 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
557 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
558 GMX_MM_TRANSPOSE2_PD(Y,F);
559 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
560 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
561 GMX_MM_TRANSPOSE2_PD(G,H);
562 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
563 VV = _mm_macc_pd(vfeps,Fp,Y);
564 velec = _mm_mul_pd(qq23,VV);
565 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
566 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq23,FF),_mm_mul_pd(vftabscale,rinv23)));
568 /* Update potential sum for this i atom from the interaction with this j atom. */
569 velecsum = _mm_add_pd(velecsum,velec);
573 /* Update vectorial force */
574 fix2 = _mm_macc_pd(dx23,fscal,fix2);
575 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
576 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
578 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
579 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
580 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
582 /**************************
583 * CALCULATE INTERACTIONS *
584 **************************/
586 r31 = _mm_mul_pd(rsq31,rinv31);
588 /* Calculate table index by multiplying r with table scale and truncate to integer */
589 rt = _mm_mul_pd(r31,vftabscale);
590 vfitab = _mm_cvttpd_epi32(rt);
592 vfeps = _mm_frcz_pd(rt);
594 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
596 twovfeps = _mm_add_pd(vfeps,vfeps);
597 vfitab = _mm_slli_epi32(vfitab,2);
599 /* CUBIC SPLINE TABLE ELECTROSTATICS */
600 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
601 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
602 GMX_MM_TRANSPOSE2_PD(Y,F);
603 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
604 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
605 GMX_MM_TRANSPOSE2_PD(G,H);
606 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
607 VV = _mm_macc_pd(vfeps,Fp,Y);
608 velec = _mm_mul_pd(qq31,VV);
609 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
610 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq31,FF),_mm_mul_pd(vftabscale,rinv31)));
612 /* Update potential sum for this i atom from the interaction with this j atom. */
613 velecsum = _mm_add_pd(velecsum,velec);
617 /* Update vectorial force */
618 fix3 = _mm_macc_pd(dx31,fscal,fix3);
619 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
620 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
622 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
623 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
624 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
626 /**************************
627 * CALCULATE INTERACTIONS *
628 **************************/
630 r32 = _mm_mul_pd(rsq32,rinv32);
632 /* Calculate table index by multiplying r with table scale and truncate to integer */
633 rt = _mm_mul_pd(r32,vftabscale);
634 vfitab = _mm_cvttpd_epi32(rt);
636 vfeps = _mm_frcz_pd(rt);
638 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
640 twovfeps = _mm_add_pd(vfeps,vfeps);
641 vfitab = _mm_slli_epi32(vfitab,2);
643 /* CUBIC SPLINE TABLE ELECTROSTATICS */
644 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
645 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
646 GMX_MM_TRANSPOSE2_PD(Y,F);
647 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
648 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
649 GMX_MM_TRANSPOSE2_PD(G,H);
650 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
651 VV = _mm_macc_pd(vfeps,Fp,Y);
652 velec = _mm_mul_pd(qq32,VV);
653 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
654 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq32,FF),_mm_mul_pd(vftabscale,rinv32)));
656 /* Update potential sum for this i atom from the interaction with this j atom. */
657 velecsum = _mm_add_pd(velecsum,velec);
661 /* Update vectorial force */
662 fix3 = _mm_macc_pd(dx32,fscal,fix3);
663 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
664 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
666 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
667 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
668 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
670 /**************************
671 * CALCULATE INTERACTIONS *
672 **************************/
674 r33 = _mm_mul_pd(rsq33,rinv33);
676 /* Calculate table index by multiplying r with table scale and truncate to integer */
677 rt = _mm_mul_pd(r33,vftabscale);
678 vfitab = _mm_cvttpd_epi32(rt);
680 vfeps = _mm_frcz_pd(rt);
682 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
684 twovfeps = _mm_add_pd(vfeps,vfeps);
685 vfitab = _mm_slli_epi32(vfitab,2);
687 /* CUBIC SPLINE TABLE ELECTROSTATICS */
688 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
689 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
690 GMX_MM_TRANSPOSE2_PD(Y,F);
691 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
692 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
693 GMX_MM_TRANSPOSE2_PD(G,H);
694 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
695 VV = _mm_macc_pd(vfeps,Fp,Y);
696 velec = _mm_mul_pd(qq33,VV);
697 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
698 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq33,FF),_mm_mul_pd(vftabscale,rinv33)));
700 /* Update potential sum for this i atom from the interaction with this j atom. */
701 velecsum = _mm_add_pd(velecsum,velec);
705 /* Update vectorial force */
706 fix3 = _mm_macc_pd(dx33,fscal,fix3);
707 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
708 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
710 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
711 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
712 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
714 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);
716 /* Inner loop uses 452 flops */
723 j_coord_offsetA = DIM*jnrA;
725 /* load j atom coordinates */
726 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
727 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
728 &jy2,&jz2,&jx3,&jy3,&jz3);
730 /* Calculate displacement vector */
731 dx00 = _mm_sub_pd(ix0,jx0);
732 dy00 = _mm_sub_pd(iy0,jy0);
733 dz00 = _mm_sub_pd(iz0,jz0);
734 dx11 = _mm_sub_pd(ix1,jx1);
735 dy11 = _mm_sub_pd(iy1,jy1);
736 dz11 = _mm_sub_pd(iz1,jz1);
737 dx12 = _mm_sub_pd(ix1,jx2);
738 dy12 = _mm_sub_pd(iy1,jy2);
739 dz12 = _mm_sub_pd(iz1,jz2);
740 dx13 = _mm_sub_pd(ix1,jx3);
741 dy13 = _mm_sub_pd(iy1,jy3);
742 dz13 = _mm_sub_pd(iz1,jz3);
743 dx21 = _mm_sub_pd(ix2,jx1);
744 dy21 = _mm_sub_pd(iy2,jy1);
745 dz21 = _mm_sub_pd(iz2,jz1);
746 dx22 = _mm_sub_pd(ix2,jx2);
747 dy22 = _mm_sub_pd(iy2,jy2);
748 dz22 = _mm_sub_pd(iz2,jz2);
749 dx23 = _mm_sub_pd(ix2,jx3);
750 dy23 = _mm_sub_pd(iy2,jy3);
751 dz23 = _mm_sub_pd(iz2,jz3);
752 dx31 = _mm_sub_pd(ix3,jx1);
753 dy31 = _mm_sub_pd(iy3,jy1);
754 dz31 = _mm_sub_pd(iz3,jz1);
755 dx32 = _mm_sub_pd(ix3,jx2);
756 dy32 = _mm_sub_pd(iy3,jy2);
757 dz32 = _mm_sub_pd(iz3,jz2);
758 dx33 = _mm_sub_pd(ix3,jx3);
759 dy33 = _mm_sub_pd(iy3,jy3);
760 dz33 = _mm_sub_pd(iz3,jz3);
762 /* Calculate squared distance and things based on it */
763 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
764 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
765 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
766 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
767 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
768 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
769 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
770 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
771 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
772 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
774 rinv11 = gmx_mm_invsqrt_pd(rsq11);
775 rinv12 = gmx_mm_invsqrt_pd(rsq12);
776 rinv13 = gmx_mm_invsqrt_pd(rsq13);
777 rinv21 = gmx_mm_invsqrt_pd(rsq21);
778 rinv22 = gmx_mm_invsqrt_pd(rsq22);
779 rinv23 = gmx_mm_invsqrt_pd(rsq23);
780 rinv31 = gmx_mm_invsqrt_pd(rsq31);
781 rinv32 = gmx_mm_invsqrt_pd(rsq32);
782 rinv33 = gmx_mm_invsqrt_pd(rsq33);
784 rinvsq00 = gmx_mm_inv_pd(rsq00);
786 fjx0 = _mm_setzero_pd();
787 fjy0 = _mm_setzero_pd();
788 fjz0 = _mm_setzero_pd();
789 fjx1 = _mm_setzero_pd();
790 fjy1 = _mm_setzero_pd();
791 fjz1 = _mm_setzero_pd();
792 fjx2 = _mm_setzero_pd();
793 fjy2 = _mm_setzero_pd();
794 fjz2 = _mm_setzero_pd();
795 fjx3 = _mm_setzero_pd();
796 fjy3 = _mm_setzero_pd();
797 fjz3 = _mm_setzero_pd();
799 /**************************
800 * CALCULATE INTERACTIONS *
801 **************************/
803 /* LENNARD-JONES DISPERSION/REPULSION */
805 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
806 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
807 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
808 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
809 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
811 /* Update potential sum for this i atom from the interaction with this j atom. */
812 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
813 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
817 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
819 /* Update vectorial force */
820 fix0 = _mm_macc_pd(dx00,fscal,fix0);
821 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
822 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
824 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
825 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
826 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
828 /**************************
829 * CALCULATE INTERACTIONS *
830 **************************/
832 r11 = _mm_mul_pd(rsq11,rinv11);
834 /* Calculate table index by multiplying r with table scale and truncate to integer */
835 rt = _mm_mul_pd(r11,vftabscale);
836 vfitab = _mm_cvttpd_epi32(rt);
838 vfeps = _mm_frcz_pd(rt);
840 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
842 twovfeps = _mm_add_pd(vfeps,vfeps);
843 vfitab = _mm_slli_epi32(vfitab,2);
845 /* CUBIC SPLINE TABLE ELECTROSTATICS */
846 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
847 F = _mm_setzero_pd();
848 GMX_MM_TRANSPOSE2_PD(Y,F);
849 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
850 H = _mm_setzero_pd();
851 GMX_MM_TRANSPOSE2_PD(G,H);
852 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
853 VV = _mm_macc_pd(vfeps,Fp,Y);
854 velec = _mm_mul_pd(qq11,VV);
855 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
856 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
858 /* Update potential sum for this i atom from the interaction with this j atom. */
859 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
860 velecsum = _mm_add_pd(velecsum,velec);
864 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
866 /* Update vectorial force */
867 fix1 = _mm_macc_pd(dx11,fscal,fix1);
868 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
869 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
871 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
872 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
873 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
875 /**************************
876 * CALCULATE INTERACTIONS *
877 **************************/
879 r12 = _mm_mul_pd(rsq12,rinv12);
881 /* Calculate table index by multiplying r with table scale and truncate to integer */
882 rt = _mm_mul_pd(r12,vftabscale);
883 vfitab = _mm_cvttpd_epi32(rt);
885 vfeps = _mm_frcz_pd(rt);
887 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
889 twovfeps = _mm_add_pd(vfeps,vfeps);
890 vfitab = _mm_slli_epi32(vfitab,2);
892 /* CUBIC SPLINE TABLE ELECTROSTATICS */
893 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
894 F = _mm_setzero_pd();
895 GMX_MM_TRANSPOSE2_PD(Y,F);
896 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
897 H = _mm_setzero_pd();
898 GMX_MM_TRANSPOSE2_PD(G,H);
899 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
900 VV = _mm_macc_pd(vfeps,Fp,Y);
901 velec = _mm_mul_pd(qq12,VV);
902 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
903 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
905 /* Update potential sum for this i atom from the interaction with this j atom. */
906 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
907 velecsum = _mm_add_pd(velecsum,velec);
911 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
913 /* Update vectorial force */
914 fix1 = _mm_macc_pd(dx12,fscal,fix1);
915 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
916 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
918 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
919 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
920 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
922 /**************************
923 * CALCULATE INTERACTIONS *
924 **************************/
926 r13 = _mm_mul_pd(rsq13,rinv13);
928 /* Calculate table index by multiplying r with table scale and truncate to integer */
929 rt = _mm_mul_pd(r13,vftabscale);
930 vfitab = _mm_cvttpd_epi32(rt);
932 vfeps = _mm_frcz_pd(rt);
934 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
936 twovfeps = _mm_add_pd(vfeps,vfeps);
937 vfitab = _mm_slli_epi32(vfitab,2);
939 /* CUBIC SPLINE TABLE ELECTROSTATICS */
940 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
941 F = _mm_setzero_pd();
942 GMX_MM_TRANSPOSE2_PD(Y,F);
943 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
944 H = _mm_setzero_pd();
945 GMX_MM_TRANSPOSE2_PD(G,H);
946 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
947 VV = _mm_macc_pd(vfeps,Fp,Y);
948 velec = _mm_mul_pd(qq13,VV);
949 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
950 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq13,FF),_mm_mul_pd(vftabscale,rinv13)));
952 /* Update potential sum for this i atom from the interaction with this j atom. */
953 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
954 velecsum = _mm_add_pd(velecsum,velec);
958 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
960 /* Update vectorial force */
961 fix1 = _mm_macc_pd(dx13,fscal,fix1);
962 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
963 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
965 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
966 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
967 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
969 /**************************
970 * CALCULATE INTERACTIONS *
971 **************************/
973 r21 = _mm_mul_pd(rsq21,rinv21);
975 /* Calculate table index by multiplying r with table scale and truncate to integer */
976 rt = _mm_mul_pd(r21,vftabscale);
977 vfitab = _mm_cvttpd_epi32(rt);
979 vfeps = _mm_frcz_pd(rt);
981 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
983 twovfeps = _mm_add_pd(vfeps,vfeps);
984 vfitab = _mm_slli_epi32(vfitab,2);
986 /* CUBIC SPLINE TABLE ELECTROSTATICS */
987 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
988 F = _mm_setzero_pd();
989 GMX_MM_TRANSPOSE2_PD(Y,F);
990 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
991 H = _mm_setzero_pd();
992 GMX_MM_TRANSPOSE2_PD(G,H);
993 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
994 VV = _mm_macc_pd(vfeps,Fp,Y);
995 velec = _mm_mul_pd(qq21,VV);
996 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
997 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
999 /* Update potential sum for this i atom from the interaction with this j atom. */
1000 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1001 velecsum = _mm_add_pd(velecsum,velec);
1005 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1007 /* Update vectorial force */
1008 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1009 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1010 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1012 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1013 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1014 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1016 /**************************
1017 * CALCULATE INTERACTIONS *
1018 **************************/
1020 r22 = _mm_mul_pd(rsq22,rinv22);
1022 /* Calculate table index by multiplying r with table scale and truncate to integer */
1023 rt = _mm_mul_pd(r22,vftabscale);
1024 vfitab = _mm_cvttpd_epi32(rt);
1026 vfeps = _mm_frcz_pd(rt);
1028 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1030 twovfeps = _mm_add_pd(vfeps,vfeps);
1031 vfitab = _mm_slli_epi32(vfitab,2);
1033 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1034 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1035 F = _mm_setzero_pd();
1036 GMX_MM_TRANSPOSE2_PD(Y,F);
1037 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1038 H = _mm_setzero_pd();
1039 GMX_MM_TRANSPOSE2_PD(G,H);
1040 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1041 VV = _mm_macc_pd(vfeps,Fp,Y);
1042 velec = _mm_mul_pd(qq22,VV);
1043 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1044 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
1046 /* Update potential sum for this i atom from the interaction with this j atom. */
1047 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1048 velecsum = _mm_add_pd(velecsum,velec);
1052 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1054 /* Update vectorial force */
1055 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1056 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1057 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1059 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1060 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1061 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1063 /**************************
1064 * CALCULATE INTERACTIONS *
1065 **************************/
1067 r23 = _mm_mul_pd(rsq23,rinv23);
1069 /* Calculate table index by multiplying r with table scale and truncate to integer */
1070 rt = _mm_mul_pd(r23,vftabscale);
1071 vfitab = _mm_cvttpd_epi32(rt);
1073 vfeps = _mm_frcz_pd(rt);
1075 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1077 twovfeps = _mm_add_pd(vfeps,vfeps);
1078 vfitab = _mm_slli_epi32(vfitab,2);
1080 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1081 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1082 F = _mm_setzero_pd();
1083 GMX_MM_TRANSPOSE2_PD(Y,F);
1084 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1085 H = _mm_setzero_pd();
1086 GMX_MM_TRANSPOSE2_PD(G,H);
1087 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1088 VV = _mm_macc_pd(vfeps,Fp,Y);
1089 velec = _mm_mul_pd(qq23,VV);
1090 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1091 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq23,FF),_mm_mul_pd(vftabscale,rinv23)));
1093 /* Update potential sum for this i atom from the interaction with this j atom. */
1094 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1095 velecsum = _mm_add_pd(velecsum,velec);
1099 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1101 /* Update vectorial force */
1102 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1103 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1104 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1106 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1107 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1108 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1110 /**************************
1111 * CALCULATE INTERACTIONS *
1112 **************************/
1114 r31 = _mm_mul_pd(rsq31,rinv31);
1116 /* Calculate table index by multiplying r with table scale and truncate to integer */
1117 rt = _mm_mul_pd(r31,vftabscale);
1118 vfitab = _mm_cvttpd_epi32(rt);
1120 vfeps = _mm_frcz_pd(rt);
1122 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1124 twovfeps = _mm_add_pd(vfeps,vfeps);
1125 vfitab = _mm_slli_epi32(vfitab,2);
1127 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1128 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1129 F = _mm_setzero_pd();
1130 GMX_MM_TRANSPOSE2_PD(Y,F);
1131 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1132 H = _mm_setzero_pd();
1133 GMX_MM_TRANSPOSE2_PD(G,H);
1134 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1135 VV = _mm_macc_pd(vfeps,Fp,Y);
1136 velec = _mm_mul_pd(qq31,VV);
1137 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1138 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq31,FF),_mm_mul_pd(vftabscale,rinv31)));
1140 /* Update potential sum for this i atom from the interaction with this j atom. */
1141 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1142 velecsum = _mm_add_pd(velecsum,velec);
1146 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1148 /* Update vectorial force */
1149 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1150 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1151 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1153 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1154 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1155 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1157 /**************************
1158 * CALCULATE INTERACTIONS *
1159 **************************/
1161 r32 = _mm_mul_pd(rsq32,rinv32);
1163 /* Calculate table index by multiplying r with table scale and truncate to integer */
1164 rt = _mm_mul_pd(r32,vftabscale);
1165 vfitab = _mm_cvttpd_epi32(rt);
1167 vfeps = _mm_frcz_pd(rt);
1169 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1171 twovfeps = _mm_add_pd(vfeps,vfeps);
1172 vfitab = _mm_slli_epi32(vfitab,2);
1174 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1175 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1176 F = _mm_setzero_pd();
1177 GMX_MM_TRANSPOSE2_PD(Y,F);
1178 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1179 H = _mm_setzero_pd();
1180 GMX_MM_TRANSPOSE2_PD(G,H);
1181 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1182 VV = _mm_macc_pd(vfeps,Fp,Y);
1183 velec = _mm_mul_pd(qq32,VV);
1184 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1185 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq32,FF),_mm_mul_pd(vftabscale,rinv32)));
1187 /* Update potential sum for this i atom from the interaction with this j atom. */
1188 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1189 velecsum = _mm_add_pd(velecsum,velec);
1193 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1195 /* Update vectorial force */
1196 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1197 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1198 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1200 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1201 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1202 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1204 /**************************
1205 * CALCULATE INTERACTIONS *
1206 **************************/
1208 r33 = _mm_mul_pd(rsq33,rinv33);
1210 /* Calculate table index by multiplying r with table scale and truncate to integer */
1211 rt = _mm_mul_pd(r33,vftabscale);
1212 vfitab = _mm_cvttpd_epi32(rt);
1214 vfeps = _mm_frcz_pd(rt);
1216 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1218 twovfeps = _mm_add_pd(vfeps,vfeps);
1219 vfitab = _mm_slli_epi32(vfitab,2);
1221 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1222 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1223 F = _mm_setzero_pd();
1224 GMX_MM_TRANSPOSE2_PD(Y,F);
1225 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1226 H = _mm_setzero_pd();
1227 GMX_MM_TRANSPOSE2_PD(G,H);
1228 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1229 VV = _mm_macc_pd(vfeps,Fp,Y);
1230 velec = _mm_mul_pd(qq33,VV);
1231 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1232 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq33,FF),_mm_mul_pd(vftabscale,rinv33)));
1234 /* Update potential sum for this i atom from the interaction with this j atom. */
1235 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1236 velecsum = _mm_add_pd(velecsum,velec);
1240 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1242 /* Update vectorial force */
1243 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1244 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1245 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1247 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1248 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1249 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1251 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1253 /* Inner loop uses 452 flops */
1256 /* End of innermost loop */
1258 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1259 f+i_coord_offset,fshift+i_shift_offset);
1262 /* Update potential energies */
1263 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1264 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1266 /* Increment number of inner iterations */
1267 inneriter += j_index_end - j_index_start;
1269 /* Outer loop uses 26 flops */
1272 /* Increment number of outer iterations */
1275 /* Update outer/inner flops */
1277 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*452);
1280 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_F_avx_128_fma_double
1281 * Electrostatics interaction: CubicSplineTable
1282 * VdW interaction: LennardJones
1283 * Geometry: Water4-Water4
1284 * Calculate force/pot: Force
1287 nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_F_avx_128_fma_double
1288 (t_nblist * gmx_restrict nlist,
1289 rvec * gmx_restrict xx,
1290 rvec * gmx_restrict ff,
1291 t_forcerec * gmx_restrict fr,
1292 t_mdatoms * gmx_restrict mdatoms,
1293 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1294 t_nrnb * gmx_restrict nrnb)
1296 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1297 * just 0 for non-waters.
1298 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1299 * jnr indices corresponding to data put in the four positions in the SIMD register.
1301 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1302 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1304 int j_coord_offsetA,j_coord_offsetB;
1305 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1306 real rcutoff_scalar;
1307 real *shiftvec,*fshift,*x,*f;
1308 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1310 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1312 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1314 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1316 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1317 int vdwjidx0A,vdwjidx0B;
1318 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1319 int vdwjidx1A,vdwjidx1B;
1320 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1321 int vdwjidx2A,vdwjidx2B;
1322 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1323 int vdwjidx3A,vdwjidx3B;
1324 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1325 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1326 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1327 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1328 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1329 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1330 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1331 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1332 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1333 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1334 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1335 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1338 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1341 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1342 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1344 __m128i ifour = _mm_set1_epi32(4);
1345 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
1347 __m128d dummy_mask,cutoff_mask;
1348 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1349 __m128d one = _mm_set1_pd(1.0);
1350 __m128d two = _mm_set1_pd(2.0);
1356 jindex = nlist->jindex;
1358 shiftidx = nlist->shift;
1360 shiftvec = fr->shift_vec[0];
1361 fshift = fr->fshift[0];
1362 facel = _mm_set1_pd(fr->epsfac);
1363 charge = mdatoms->chargeA;
1364 nvdwtype = fr->ntype;
1365 vdwparam = fr->nbfp;
1366 vdwtype = mdatoms->typeA;
1368 vftab = kernel_data->table_elec->data;
1369 vftabscale = _mm_set1_pd(kernel_data->table_elec->scale);
1371 /* Setup water-specific parameters */
1372 inr = nlist->iinr[0];
1373 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1374 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1375 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1376 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1378 jq1 = _mm_set1_pd(charge[inr+1]);
1379 jq2 = _mm_set1_pd(charge[inr+2]);
1380 jq3 = _mm_set1_pd(charge[inr+3]);
1381 vdwjidx0A = 2*vdwtype[inr+0];
1382 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1383 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1384 qq11 = _mm_mul_pd(iq1,jq1);
1385 qq12 = _mm_mul_pd(iq1,jq2);
1386 qq13 = _mm_mul_pd(iq1,jq3);
1387 qq21 = _mm_mul_pd(iq2,jq1);
1388 qq22 = _mm_mul_pd(iq2,jq2);
1389 qq23 = _mm_mul_pd(iq2,jq3);
1390 qq31 = _mm_mul_pd(iq3,jq1);
1391 qq32 = _mm_mul_pd(iq3,jq2);
1392 qq33 = _mm_mul_pd(iq3,jq3);
1394 /* Avoid stupid compiler warnings */
1396 j_coord_offsetA = 0;
1397 j_coord_offsetB = 0;
1402 /* Start outer loop over neighborlists */
1403 for(iidx=0; iidx<nri; iidx++)
1405 /* Load shift vector for this list */
1406 i_shift_offset = DIM*shiftidx[iidx];
1408 /* Load limits for loop over neighbors */
1409 j_index_start = jindex[iidx];
1410 j_index_end = jindex[iidx+1];
1412 /* Get outer coordinate index */
1414 i_coord_offset = DIM*inr;
1416 /* Load i particle coords and add shift vector */
1417 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1418 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1420 fix0 = _mm_setzero_pd();
1421 fiy0 = _mm_setzero_pd();
1422 fiz0 = _mm_setzero_pd();
1423 fix1 = _mm_setzero_pd();
1424 fiy1 = _mm_setzero_pd();
1425 fiz1 = _mm_setzero_pd();
1426 fix2 = _mm_setzero_pd();
1427 fiy2 = _mm_setzero_pd();
1428 fiz2 = _mm_setzero_pd();
1429 fix3 = _mm_setzero_pd();
1430 fiy3 = _mm_setzero_pd();
1431 fiz3 = _mm_setzero_pd();
1433 /* Start inner kernel loop */
1434 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1437 /* Get j neighbor index, and coordinate index */
1439 jnrB = jjnr[jidx+1];
1440 j_coord_offsetA = DIM*jnrA;
1441 j_coord_offsetB = DIM*jnrB;
1443 /* load j atom coordinates */
1444 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1445 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1446 &jy2,&jz2,&jx3,&jy3,&jz3);
1448 /* Calculate displacement vector */
1449 dx00 = _mm_sub_pd(ix0,jx0);
1450 dy00 = _mm_sub_pd(iy0,jy0);
1451 dz00 = _mm_sub_pd(iz0,jz0);
1452 dx11 = _mm_sub_pd(ix1,jx1);
1453 dy11 = _mm_sub_pd(iy1,jy1);
1454 dz11 = _mm_sub_pd(iz1,jz1);
1455 dx12 = _mm_sub_pd(ix1,jx2);
1456 dy12 = _mm_sub_pd(iy1,jy2);
1457 dz12 = _mm_sub_pd(iz1,jz2);
1458 dx13 = _mm_sub_pd(ix1,jx3);
1459 dy13 = _mm_sub_pd(iy1,jy3);
1460 dz13 = _mm_sub_pd(iz1,jz3);
1461 dx21 = _mm_sub_pd(ix2,jx1);
1462 dy21 = _mm_sub_pd(iy2,jy1);
1463 dz21 = _mm_sub_pd(iz2,jz1);
1464 dx22 = _mm_sub_pd(ix2,jx2);
1465 dy22 = _mm_sub_pd(iy2,jy2);
1466 dz22 = _mm_sub_pd(iz2,jz2);
1467 dx23 = _mm_sub_pd(ix2,jx3);
1468 dy23 = _mm_sub_pd(iy2,jy3);
1469 dz23 = _mm_sub_pd(iz2,jz3);
1470 dx31 = _mm_sub_pd(ix3,jx1);
1471 dy31 = _mm_sub_pd(iy3,jy1);
1472 dz31 = _mm_sub_pd(iz3,jz1);
1473 dx32 = _mm_sub_pd(ix3,jx2);
1474 dy32 = _mm_sub_pd(iy3,jy2);
1475 dz32 = _mm_sub_pd(iz3,jz2);
1476 dx33 = _mm_sub_pd(ix3,jx3);
1477 dy33 = _mm_sub_pd(iy3,jy3);
1478 dz33 = _mm_sub_pd(iz3,jz3);
1480 /* Calculate squared distance and things based on it */
1481 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1482 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1483 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1484 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1485 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1486 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1487 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1488 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1489 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1490 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1492 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1493 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1494 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1495 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1496 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1497 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1498 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1499 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1500 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1502 rinvsq00 = gmx_mm_inv_pd(rsq00);
1504 fjx0 = _mm_setzero_pd();
1505 fjy0 = _mm_setzero_pd();
1506 fjz0 = _mm_setzero_pd();
1507 fjx1 = _mm_setzero_pd();
1508 fjy1 = _mm_setzero_pd();
1509 fjz1 = _mm_setzero_pd();
1510 fjx2 = _mm_setzero_pd();
1511 fjy2 = _mm_setzero_pd();
1512 fjz2 = _mm_setzero_pd();
1513 fjx3 = _mm_setzero_pd();
1514 fjy3 = _mm_setzero_pd();
1515 fjz3 = _mm_setzero_pd();
1517 /**************************
1518 * CALCULATE INTERACTIONS *
1519 **************************/
1521 /* LENNARD-JONES DISPERSION/REPULSION */
1523 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1524 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1528 /* Update vectorial force */
1529 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1530 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1531 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1533 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1534 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1535 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1537 /**************************
1538 * CALCULATE INTERACTIONS *
1539 **************************/
1541 r11 = _mm_mul_pd(rsq11,rinv11);
1543 /* Calculate table index by multiplying r with table scale and truncate to integer */
1544 rt = _mm_mul_pd(r11,vftabscale);
1545 vfitab = _mm_cvttpd_epi32(rt);
1547 vfeps = _mm_frcz_pd(rt);
1549 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1551 twovfeps = _mm_add_pd(vfeps,vfeps);
1552 vfitab = _mm_slli_epi32(vfitab,2);
1554 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1555 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1556 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1557 GMX_MM_TRANSPOSE2_PD(Y,F);
1558 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1559 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1560 GMX_MM_TRANSPOSE2_PD(G,H);
1561 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1562 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1563 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
1567 /* Update vectorial force */
1568 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1569 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1570 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1572 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1573 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1574 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1576 /**************************
1577 * CALCULATE INTERACTIONS *
1578 **************************/
1580 r12 = _mm_mul_pd(rsq12,rinv12);
1582 /* Calculate table index by multiplying r with table scale and truncate to integer */
1583 rt = _mm_mul_pd(r12,vftabscale);
1584 vfitab = _mm_cvttpd_epi32(rt);
1586 vfeps = _mm_frcz_pd(rt);
1588 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1590 twovfeps = _mm_add_pd(vfeps,vfeps);
1591 vfitab = _mm_slli_epi32(vfitab,2);
1593 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1594 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1595 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1596 GMX_MM_TRANSPOSE2_PD(Y,F);
1597 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1598 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1599 GMX_MM_TRANSPOSE2_PD(G,H);
1600 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1601 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1602 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
1606 /* Update vectorial force */
1607 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1608 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1609 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1611 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1612 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1613 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1615 /**************************
1616 * CALCULATE INTERACTIONS *
1617 **************************/
1619 r13 = _mm_mul_pd(rsq13,rinv13);
1621 /* Calculate table index by multiplying r with table scale and truncate to integer */
1622 rt = _mm_mul_pd(r13,vftabscale);
1623 vfitab = _mm_cvttpd_epi32(rt);
1625 vfeps = _mm_frcz_pd(rt);
1627 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1629 twovfeps = _mm_add_pd(vfeps,vfeps);
1630 vfitab = _mm_slli_epi32(vfitab,2);
1632 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1633 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1634 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1635 GMX_MM_TRANSPOSE2_PD(Y,F);
1636 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1637 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1638 GMX_MM_TRANSPOSE2_PD(G,H);
1639 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1640 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1641 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq13,FF),_mm_mul_pd(vftabscale,rinv13)));
1645 /* Update vectorial force */
1646 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1647 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1648 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1650 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1651 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1652 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1654 /**************************
1655 * CALCULATE INTERACTIONS *
1656 **************************/
1658 r21 = _mm_mul_pd(rsq21,rinv21);
1660 /* Calculate table index by multiplying r with table scale and truncate to integer */
1661 rt = _mm_mul_pd(r21,vftabscale);
1662 vfitab = _mm_cvttpd_epi32(rt);
1664 vfeps = _mm_frcz_pd(rt);
1666 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1668 twovfeps = _mm_add_pd(vfeps,vfeps);
1669 vfitab = _mm_slli_epi32(vfitab,2);
1671 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1672 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1673 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1674 GMX_MM_TRANSPOSE2_PD(Y,F);
1675 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1676 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1677 GMX_MM_TRANSPOSE2_PD(G,H);
1678 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1679 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1680 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
1684 /* Update vectorial force */
1685 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1686 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1687 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1689 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1690 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1691 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1693 /**************************
1694 * CALCULATE INTERACTIONS *
1695 **************************/
1697 r22 = _mm_mul_pd(rsq22,rinv22);
1699 /* Calculate table index by multiplying r with table scale and truncate to integer */
1700 rt = _mm_mul_pd(r22,vftabscale);
1701 vfitab = _mm_cvttpd_epi32(rt);
1703 vfeps = _mm_frcz_pd(rt);
1705 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1707 twovfeps = _mm_add_pd(vfeps,vfeps);
1708 vfitab = _mm_slli_epi32(vfitab,2);
1710 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1711 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1712 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1713 GMX_MM_TRANSPOSE2_PD(Y,F);
1714 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1715 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1716 GMX_MM_TRANSPOSE2_PD(G,H);
1717 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1718 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1719 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
1723 /* Update vectorial force */
1724 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1725 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1726 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1728 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1729 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1730 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1732 /**************************
1733 * CALCULATE INTERACTIONS *
1734 **************************/
1736 r23 = _mm_mul_pd(rsq23,rinv23);
1738 /* Calculate table index by multiplying r with table scale and truncate to integer */
1739 rt = _mm_mul_pd(r23,vftabscale);
1740 vfitab = _mm_cvttpd_epi32(rt);
1742 vfeps = _mm_frcz_pd(rt);
1744 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1746 twovfeps = _mm_add_pd(vfeps,vfeps);
1747 vfitab = _mm_slli_epi32(vfitab,2);
1749 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1750 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1751 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1752 GMX_MM_TRANSPOSE2_PD(Y,F);
1753 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1754 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1755 GMX_MM_TRANSPOSE2_PD(G,H);
1756 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1757 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1758 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq23,FF),_mm_mul_pd(vftabscale,rinv23)));
1762 /* Update vectorial force */
1763 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1764 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1765 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1767 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1768 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1769 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1771 /**************************
1772 * CALCULATE INTERACTIONS *
1773 **************************/
1775 r31 = _mm_mul_pd(rsq31,rinv31);
1777 /* Calculate table index by multiplying r with table scale and truncate to integer */
1778 rt = _mm_mul_pd(r31,vftabscale);
1779 vfitab = _mm_cvttpd_epi32(rt);
1781 vfeps = _mm_frcz_pd(rt);
1783 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1785 twovfeps = _mm_add_pd(vfeps,vfeps);
1786 vfitab = _mm_slli_epi32(vfitab,2);
1788 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1789 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1790 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1791 GMX_MM_TRANSPOSE2_PD(Y,F);
1792 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1793 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1794 GMX_MM_TRANSPOSE2_PD(G,H);
1795 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1796 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1797 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq31,FF),_mm_mul_pd(vftabscale,rinv31)));
1801 /* Update vectorial force */
1802 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1803 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1804 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1806 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1807 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1808 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1810 /**************************
1811 * CALCULATE INTERACTIONS *
1812 **************************/
1814 r32 = _mm_mul_pd(rsq32,rinv32);
1816 /* Calculate table index by multiplying r with table scale and truncate to integer */
1817 rt = _mm_mul_pd(r32,vftabscale);
1818 vfitab = _mm_cvttpd_epi32(rt);
1820 vfeps = _mm_frcz_pd(rt);
1822 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1824 twovfeps = _mm_add_pd(vfeps,vfeps);
1825 vfitab = _mm_slli_epi32(vfitab,2);
1827 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1828 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1829 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1830 GMX_MM_TRANSPOSE2_PD(Y,F);
1831 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1832 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1833 GMX_MM_TRANSPOSE2_PD(G,H);
1834 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1835 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1836 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq32,FF),_mm_mul_pd(vftabscale,rinv32)));
1840 /* Update vectorial force */
1841 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1842 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1843 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1845 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1846 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1847 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1849 /**************************
1850 * CALCULATE INTERACTIONS *
1851 **************************/
1853 r33 = _mm_mul_pd(rsq33,rinv33);
1855 /* Calculate table index by multiplying r with table scale and truncate to integer */
1856 rt = _mm_mul_pd(r33,vftabscale);
1857 vfitab = _mm_cvttpd_epi32(rt);
1859 vfeps = _mm_frcz_pd(rt);
1861 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1863 twovfeps = _mm_add_pd(vfeps,vfeps);
1864 vfitab = _mm_slli_epi32(vfitab,2);
1866 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1867 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1868 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1869 GMX_MM_TRANSPOSE2_PD(Y,F);
1870 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1871 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1872 GMX_MM_TRANSPOSE2_PD(G,H);
1873 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
1874 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
1875 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq33,FF),_mm_mul_pd(vftabscale,rinv33)));
1879 /* Update vectorial force */
1880 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1881 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1882 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1884 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1885 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1886 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1888 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);
1890 /* Inner loop uses 411 flops */
1893 if(jidx<j_index_end)
1897 j_coord_offsetA = DIM*jnrA;
1899 /* load j atom coordinates */
1900 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1901 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1902 &jy2,&jz2,&jx3,&jy3,&jz3);
1904 /* Calculate displacement vector */
1905 dx00 = _mm_sub_pd(ix0,jx0);
1906 dy00 = _mm_sub_pd(iy0,jy0);
1907 dz00 = _mm_sub_pd(iz0,jz0);
1908 dx11 = _mm_sub_pd(ix1,jx1);
1909 dy11 = _mm_sub_pd(iy1,jy1);
1910 dz11 = _mm_sub_pd(iz1,jz1);
1911 dx12 = _mm_sub_pd(ix1,jx2);
1912 dy12 = _mm_sub_pd(iy1,jy2);
1913 dz12 = _mm_sub_pd(iz1,jz2);
1914 dx13 = _mm_sub_pd(ix1,jx3);
1915 dy13 = _mm_sub_pd(iy1,jy3);
1916 dz13 = _mm_sub_pd(iz1,jz3);
1917 dx21 = _mm_sub_pd(ix2,jx1);
1918 dy21 = _mm_sub_pd(iy2,jy1);
1919 dz21 = _mm_sub_pd(iz2,jz1);
1920 dx22 = _mm_sub_pd(ix2,jx2);
1921 dy22 = _mm_sub_pd(iy2,jy2);
1922 dz22 = _mm_sub_pd(iz2,jz2);
1923 dx23 = _mm_sub_pd(ix2,jx3);
1924 dy23 = _mm_sub_pd(iy2,jy3);
1925 dz23 = _mm_sub_pd(iz2,jz3);
1926 dx31 = _mm_sub_pd(ix3,jx1);
1927 dy31 = _mm_sub_pd(iy3,jy1);
1928 dz31 = _mm_sub_pd(iz3,jz1);
1929 dx32 = _mm_sub_pd(ix3,jx2);
1930 dy32 = _mm_sub_pd(iy3,jy2);
1931 dz32 = _mm_sub_pd(iz3,jz2);
1932 dx33 = _mm_sub_pd(ix3,jx3);
1933 dy33 = _mm_sub_pd(iy3,jy3);
1934 dz33 = _mm_sub_pd(iz3,jz3);
1936 /* Calculate squared distance and things based on it */
1937 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1938 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1939 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1940 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1941 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1942 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1943 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1944 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1945 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1946 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1948 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1949 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1950 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1951 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1952 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1953 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1954 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1955 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1956 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1958 rinvsq00 = gmx_mm_inv_pd(rsq00);
1960 fjx0 = _mm_setzero_pd();
1961 fjy0 = _mm_setzero_pd();
1962 fjz0 = _mm_setzero_pd();
1963 fjx1 = _mm_setzero_pd();
1964 fjy1 = _mm_setzero_pd();
1965 fjz1 = _mm_setzero_pd();
1966 fjx2 = _mm_setzero_pd();
1967 fjy2 = _mm_setzero_pd();
1968 fjz2 = _mm_setzero_pd();
1969 fjx3 = _mm_setzero_pd();
1970 fjy3 = _mm_setzero_pd();
1971 fjz3 = _mm_setzero_pd();
1973 /**************************
1974 * CALCULATE INTERACTIONS *
1975 **************************/
1977 /* LENNARD-JONES DISPERSION/REPULSION */
1979 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1980 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1984 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1986 /* Update vectorial force */
1987 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1988 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1989 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1991 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1992 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1993 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1995 /**************************
1996 * CALCULATE INTERACTIONS *
1997 **************************/
1999 r11 = _mm_mul_pd(rsq11,rinv11);
2001 /* Calculate table index by multiplying r with table scale and truncate to integer */
2002 rt = _mm_mul_pd(r11,vftabscale);
2003 vfitab = _mm_cvttpd_epi32(rt);
2005 vfeps = _mm_frcz_pd(rt);
2007 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2009 twovfeps = _mm_add_pd(vfeps,vfeps);
2010 vfitab = _mm_slli_epi32(vfitab,2);
2012 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2013 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2014 F = _mm_setzero_pd();
2015 GMX_MM_TRANSPOSE2_PD(Y,F);
2016 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2017 H = _mm_setzero_pd();
2018 GMX_MM_TRANSPOSE2_PD(G,H);
2019 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2020 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2021 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq11,FF),_mm_mul_pd(vftabscale,rinv11)));
2025 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2027 /* Update vectorial force */
2028 fix1 = _mm_macc_pd(dx11,fscal,fix1);
2029 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
2030 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
2032 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
2033 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
2034 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
2036 /**************************
2037 * CALCULATE INTERACTIONS *
2038 **************************/
2040 r12 = _mm_mul_pd(rsq12,rinv12);
2042 /* Calculate table index by multiplying r with table scale and truncate to integer */
2043 rt = _mm_mul_pd(r12,vftabscale);
2044 vfitab = _mm_cvttpd_epi32(rt);
2046 vfeps = _mm_frcz_pd(rt);
2048 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2050 twovfeps = _mm_add_pd(vfeps,vfeps);
2051 vfitab = _mm_slli_epi32(vfitab,2);
2053 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2054 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2055 F = _mm_setzero_pd();
2056 GMX_MM_TRANSPOSE2_PD(Y,F);
2057 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2058 H = _mm_setzero_pd();
2059 GMX_MM_TRANSPOSE2_PD(G,H);
2060 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2061 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2062 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq12,FF),_mm_mul_pd(vftabscale,rinv12)));
2066 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2068 /* Update vectorial force */
2069 fix1 = _mm_macc_pd(dx12,fscal,fix1);
2070 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
2071 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
2073 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
2074 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
2075 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
2077 /**************************
2078 * CALCULATE INTERACTIONS *
2079 **************************/
2081 r13 = _mm_mul_pd(rsq13,rinv13);
2083 /* Calculate table index by multiplying r with table scale and truncate to integer */
2084 rt = _mm_mul_pd(r13,vftabscale);
2085 vfitab = _mm_cvttpd_epi32(rt);
2087 vfeps = _mm_frcz_pd(rt);
2089 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2091 twovfeps = _mm_add_pd(vfeps,vfeps);
2092 vfitab = _mm_slli_epi32(vfitab,2);
2094 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2095 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2096 F = _mm_setzero_pd();
2097 GMX_MM_TRANSPOSE2_PD(Y,F);
2098 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2099 H = _mm_setzero_pd();
2100 GMX_MM_TRANSPOSE2_PD(G,H);
2101 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2102 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2103 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq13,FF),_mm_mul_pd(vftabscale,rinv13)));
2107 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2109 /* Update vectorial force */
2110 fix1 = _mm_macc_pd(dx13,fscal,fix1);
2111 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
2112 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
2114 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
2115 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
2116 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
2118 /**************************
2119 * CALCULATE INTERACTIONS *
2120 **************************/
2122 r21 = _mm_mul_pd(rsq21,rinv21);
2124 /* Calculate table index by multiplying r with table scale and truncate to integer */
2125 rt = _mm_mul_pd(r21,vftabscale);
2126 vfitab = _mm_cvttpd_epi32(rt);
2128 vfeps = _mm_frcz_pd(rt);
2130 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2132 twovfeps = _mm_add_pd(vfeps,vfeps);
2133 vfitab = _mm_slli_epi32(vfitab,2);
2135 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2136 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2137 F = _mm_setzero_pd();
2138 GMX_MM_TRANSPOSE2_PD(Y,F);
2139 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2140 H = _mm_setzero_pd();
2141 GMX_MM_TRANSPOSE2_PD(G,H);
2142 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2143 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2144 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq21,FF),_mm_mul_pd(vftabscale,rinv21)));
2148 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2150 /* Update vectorial force */
2151 fix2 = _mm_macc_pd(dx21,fscal,fix2);
2152 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
2153 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
2155 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
2156 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
2157 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
2159 /**************************
2160 * CALCULATE INTERACTIONS *
2161 **************************/
2163 r22 = _mm_mul_pd(rsq22,rinv22);
2165 /* Calculate table index by multiplying r with table scale and truncate to integer */
2166 rt = _mm_mul_pd(r22,vftabscale);
2167 vfitab = _mm_cvttpd_epi32(rt);
2169 vfeps = _mm_frcz_pd(rt);
2171 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2173 twovfeps = _mm_add_pd(vfeps,vfeps);
2174 vfitab = _mm_slli_epi32(vfitab,2);
2176 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2177 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2178 F = _mm_setzero_pd();
2179 GMX_MM_TRANSPOSE2_PD(Y,F);
2180 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2181 H = _mm_setzero_pd();
2182 GMX_MM_TRANSPOSE2_PD(G,H);
2183 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2184 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2185 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq22,FF),_mm_mul_pd(vftabscale,rinv22)));
2189 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2191 /* Update vectorial force */
2192 fix2 = _mm_macc_pd(dx22,fscal,fix2);
2193 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
2194 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
2196 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
2197 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
2198 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
2200 /**************************
2201 * CALCULATE INTERACTIONS *
2202 **************************/
2204 r23 = _mm_mul_pd(rsq23,rinv23);
2206 /* Calculate table index by multiplying r with table scale and truncate to integer */
2207 rt = _mm_mul_pd(r23,vftabscale);
2208 vfitab = _mm_cvttpd_epi32(rt);
2210 vfeps = _mm_frcz_pd(rt);
2212 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2214 twovfeps = _mm_add_pd(vfeps,vfeps);
2215 vfitab = _mm_slli_epi32(vfitab,2);
2217 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2218 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2219 F = _mm_setzero_pd();
2220 GMX_MM_TRANSPOSE2_PD(Y,F);
2221 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2222 H = _mm_setzero_pd();
2223 GMX_MM_TRANSPOSE2_PD(G,H);
2224 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2225 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2226 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq23,FF),_mm_mul_pd(vftabscale,rinv23)));
2230 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2232 /* Update vectorial force */
2233 fix2 = _mm_macc_pd(dx23,fscal,fix2);
2234 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
2235 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
2237 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
2238 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
2239 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
2241 /**************************
2242 * CALCULATE INTERACTIONS *
2243 **************************/
2245 r31 = _mm_mul_pd(rsq31,rinv31);
2247 /* Calculate table index by multiplying r with table scale and truncate to integer */
2248 rt = _mm_mul_pd(r31,vftabscale);
2249 vfitab = _mm_cvttpd_epi32(rt);
2251 vfeps = _mm_frcz_pd(rt);
2253 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2255 twovfeps = _mm_add_pd(vfeps,vfeps);
2256 vfitab = _mm_slli_epi32(vfitab,2);
2258 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2259 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2260 F = _mm_setzero_pd();
2261 GMX_MM_TRANSPOSE2_PD(Y,F);
2262 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2263 H = _mm_setzero_pd();
2264 GMX_MM_TRANSPOSE2_PD(G,H);
2265 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2266 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2267 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq31,FF),_mm_mul_pd(vftabscale,rinv31)));
2271 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2273 /* Update vectorial force */
2274 fix3 = _mm_macc_pd(dx31,fscal,fix3);
2275 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
2276 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
2278 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
2279 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
2280 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
2282 /**************************
2283 * CALCULATE INTERACTIONS *
2284 **************************/
2286 r32 = _mm_mul_pd(rsq32,rinv32);
2288 /* Calculate table index by multiplying r with table scale and truncate to integer */
2289 rt = _mm_mul_pd(r32,vftabscale);
2290 vfitab = _mm_cvttpd_epi32(rt);
2292 vfeps = _mm_frcz_pd(rt);
2294 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2296 twovfeps = _mm_add_pd(vfeps,vfeps);
2297 vfitab = _mm_slli_epi32(vfitab,2);
2299 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2300 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2301 F = _mm_setzero_pd();
2302 GMX_MM_TRANSPOSE2_PD(Y,F);
2303 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2304 H = _mm_setzero_pd();
2305 GMX_MM_TRANSPOSE2_PD(G,H);
2306 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2307 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2308 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq32,FF),_mm_mul_pd(vftabscale,rinv32)));
2312 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2314 /* Update vectorial force */
2315 fix3 = _mm_macc_pd(dx32,fscal,fix3);
2316 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
2317 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
2319 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
2320 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
2321 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
2323 /**************************
2324 * CALCULATE INTERACTIONS *
2325 **************************/
2327 r33 = _mm_mul_pd(rsq33,rinv33);
2329 /* Calculate table index by multiplying r with table scale and truncate to integer */
2330 rt = _mm_mul_pd(r33,vftabscale);
2331 vfitab = _mm_cvttpd_epi32(rt);
2333 vfeps = _mm_frcz_pd(rt);
2335 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
2337 twovfeps = _mm_add_pd(vfeps,vfeps);
2338 vfitab = _mm_slli_epi32(vfitab,2);
2340 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2341 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2342 F = _mm_setzero_pd();
2343 GMX_MM_TRANSPOSE2_PD(Y,F);
2344 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
2345 H = _mm_setzero_pd();
2346 GMX_MM_TRANSPOSE2_PD(G,H);
2347 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(vfeps,H,G),F);
2348 FF = _mm_macc_pd(_mm_macc_pd(twovfeps,H,G),vfeps,Fp);
2349 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq33,FF),_mm_mul_pd(vftabscale,rinv33)));
2353 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2355 /* Update vectorial force */
2356 fix3 = _mm_macc_pd(dx33,fscal,fix3);
2357 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
2358 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
2360 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
2361 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
2362 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
2364 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2366 /* Inner loop uses 411 flops */
2369 /* End of innermost loop */
2371 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2372 f+i_coord_offset,fshift+i_shift_offset);
2374 /* Increment number of inner iterations */
2375 inneriter += j_index_end - j_index_start;
2377 /* Outer loop uses 24 flops */
2380 /* Increment number of outer iterations */
2383 /* Update outer/inner flops */
2385 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*411);