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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_ElecEw_VdwLJEw_GeomW4W4_VF_avx_128_fma_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LJEwald
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwLJEw_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);
127 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
128 __m128d one_half = _mm_set1_pd(0.5);
129 __m128d minus_one = _mm_set1_pd(-1.0);
131 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
133 __m128d dummy_mask,cutoff_mask;
134 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
135 __m128d one = _mm_set1_pd(1.0);
136 __m128d two = _mm_set1_pd(2.0);
142 jindex = nlist->jindex;
144 shiftidx = nlist->shift;
146 shiftvec = fr->shift_vec[0];
147 fshift = fr->fshift[0];
148 facel = _mm_set1_pd(fr->epsfac);
149 charge = mdatoms->chargeA;
150 nvdwtype = fr->ntype;
152 vdwtype = mdatoms->typeA;
153 vdwgridparam = fr->ljpme_c6grid;
154 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
155 ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
156 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
158 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
159 ewtab = fr->ic->tabq_coul_FDV0;
160 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
161 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
163 /* Setup water-specific parameters */
164 inr = nlist->iinr[0];
165 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
166 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
167 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
168 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
170 jq1 = _mm_set1_pd(charge[inr+1]);
171 jq2 = _mm_set1_pd(charge[inr+2]);
172 jq3 = _mm_set1_pd(charge[inr+3]);
173 vdwjidx0A = 2*vdwtype[inr+0];
174 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
175 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
176 c6grid_00 = _mm_set1_pd(vdwgridparam[vdwioffset0+vdwjidx0A]);
177 qq11 = _mm_mul_pd(iq1,jq1);
178 qq12 = _mm_mul_pd(iq1,jq2);
179 qq13 = _mm_mul_pd(iq1,jq3);
180 qq21 = _mm_mul_pd(iq2,jq1);
181 qq22 = _mm_mul_pd(iq2,jq2);
182 qq23 = _mm_mul_pd(iq2,jq3);
183 qq31 = _mm_mul_pd(iq3,jq1);
184 qq32 = _mm_mul_pd(iq3,jq2);
185 qq33 = _mm_mul_pd(iq3,jq3);
187 /* Avoid stupid compiler warnings */
195 /* Start outer loop over neighborlists */
196 for(iidx=0; iidx<nri; iidx++)
198 /* Load shift vector for this list */
199 i_shift_offset = DIM*shiftidx[iidx];
201 /* Load limits for loop over neighbors */
202 j_index_start = jindex[iidx];
203 j_index_end = jindex[iidx+1];
205 /* Get outer coordinate index */
207 i_coord_offset = DIM*inr;
209 /* Load i particle coords and add shift vector */
210 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
211 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
213 fix0 = _mm_setzero_pd();
214 fiy0 = _mm_setzero_pd();
215 fiz0 = _mm_setzero_pd();
216 fix1 = _mm_setzero_pd();
217 fiy1 = _mm_setzero_pd();
218 fiz1 = _mm_setzero_pd();
219 fix2 = _mm_setzero_pd();
220 fiy2 = _mm_setzero_pd();
221 fiz2 = _mm_setzero_pd();
222 fix3 = _mm_setzero_pd();
223 fiy3 = _mm_setzero_pd();
224 fiz3 = _mm_setzero_pd();
226 /* Reset potential sums */
227 velecsum = _mm_setzero_pd();
228 vvdwsum = _mm_setzero_pd();
230 /* Start inner kernel loop */
231 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
234 /* Get j neighbor index, and coordinate index */
237 j_coord_offsetA = DIM*jnrA;
238 j_coord_offsetB = DIM*jnrB;
240 /* load j atom coordinates */
241 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
242 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
243 &jy2,&jz2,&jx3,&jy3,&jz3);
245 /* Calculate displacement vector */
246 dx00 = _mm_sub_pd(ix0,jx0);
247 dy00 = _mm_sub_pd(iy0,jy0);
248 dz00 = _mm_sub_pd(iz0,jz0);
249 dx11 = _mm_sub_pd(ix1,jx1);
250 dy11 = _mm_sub_pd(iy1,jy1);
251 dz11 = _mm_sub_pd(iz1,jz1);
252 dx12 = _mm_sub_pd(ix1,jx2);
253 dy12 = _mm_sub_pd(iy1,jy2);
254 dz12 = _mm_sub_pd(iz1,jz2);
255 dx13 = _mm_sub_pd(ix1,jx3);
256 dy13 = _mm_sub_pd(iy1,jy3);
257 dz13 = _mm_sub_pd(iz1,jz3);
258 dx21 = _mm_sub_pd(ix2,jx1);
259 dy21 = _mm_sub_pd(iy2,jy1);
260 dz21 = _mm_sub_pd(iz2,jz1);
261 dx22 = _mm_sub_pd(ix2,jx2);
262 dy22 = _mm_sub_pd(iy2,jy2);
263 dz22 = _mm_sub_pd(iz2,jz2);
264 dx23 = _mm_sub_pd(ix2,jx3);
265 dy23 = _mm_sub_pd(iy2,jy3);
266 dz23 = _mm_sub_pd(iz2,jz3);
267 dx31 = _mm_sub_pd(ix3,jx1);
268 dy31 = _mm_sub_pd(iy3,jy1);
269 dz31 = _mm_sub_pd(iz3,jz1);
270 dx32 = _mm_sub_pd(ix3,jx2);
271 dy32 = _mm_sub_pd(iy3,jy2);
272 dz32 = _mm_sub_pd(iz3,jz2);
273 dx33 = _mm_sub_pd(ix3,jx3);
274 dy33 = _mm_sub_pd(iy3,jy3);
275 dz33 = _mm_sub_pd(iz3,jz3);
277 /* Calculate squared distance and things based on it */
278 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
279 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
280 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
281 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
282 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
283 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
284 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
285 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
286 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
287 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
289 rinv00 = gmx_mm_invsqrt_pd(rsq00);
290 rinv11 = gmx_mm_invsqrt_pd(rsq11);
291 rinv12 = gmx_mm_invsqrt_pd(rsq12);
292 rinv13 = gmx_mm_invsqrt_pd(rsq13);
293 rinv21 = gmx_mm_invsqrt_pd(rsq21);
294 rinv22 = gmx_mm_invsqrt_pd(rsq22);
295 rinv23 = gmx_mm_invsqrt_pd(rsq23);
296 rinv31 = gmx_mm_invsqrt_pd(rsq31);
297 rinv32 = gmx_mm_invsqrt_pd(rsq32);
298 rinv33 = gmx_mm_invsqrt_pd(rsq33);
300 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
301 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
302 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
303 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
304 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
305 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
306 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
307 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
308 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
309 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
311 fjx0 = _mm_setzero_pd();
312 fjy0 = _mm_setzero_pd();
313 fjz0 = _mm_setzero_pd();
314 fjx1 = _mm_setzero_pd();
315 fjy1 = _mm_setzero_pd();
316 fjz1 = _mm_setzero_pd();
317 fjx2 = _mm_setzero_pd();
318 fjy2 = _mm_setzero_pd();
319 fjz2 = _mm_setzero_pd();
320 fjx3 = _mm_setzero_pd();
321 fjy3 = _mm_setzero_pd();
322 fjz3 = _mm_setzero_pd();
324 /**************************
325 * CALCULATE INTERACTIONS *
326 **************************/
328 r00 = _mm_mul_pd(rsq00,rinv00);
330 /* Analytical LJ-PME */
331 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
332 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
333 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
334 exponent = gmx_simd_exp_d(ewcljrsq);
335 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
336 poly = _mm_mul_pd(exponent,_mm_macc_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half,_mm_sub_pd(one,ewcljrsq)));
337 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
338 vvdw6 = _mm_mul_pd(_mm_macc_pd(-c6grid_00,_mm_sub_pd(one,poly),c6_00),rinvsix);
339 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
340 vvdw = _mm_msub_pd(vvdw12,one_twelfth,_mm_mul_pd(vvdw6,one_sixth));
341 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
342 fvdw = _mm_mul_pd(_mm_add_pd(vvdw12,_mm_msub_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6),vvdw6)),rinvsq00);
344 /* Update potential sum for this i atom from the interaction with this j atom. */
345 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
349 /* Update vectorial force */
350 fix0 = _mm_macc_pd(dx00,fscal,fix0);
351 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
352 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
354 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
355 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
356 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
358 /**************************
359 * CALCULATE INTERACTIONS *
360 **************************/
362 r11 = _mm_mul_pd(rsq11,rinv11);
364 /* EWALD ELECTROSTATICS */
366 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
367 ewrt = _mm_mul_pd(r11,ewtabscale);
368 ewitab = _mm_cvttpd_epi32(ewrt);
370 eweps = _mm_frcz_pd(ewrt);
372 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
374 twoeweps = _mm_add_pd(eweps,eweps);
375 ewitab = _mm_slli_epi32(ewitab,2);
376 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
377 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
378 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
379 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
380 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
381 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
382 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
383 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
384 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
385 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
387 /* Update potential sum for this i atom from the interaction with this j atom. */
388 velecsum = _mm_add_pd(velecsum,velec);
392 /* Update vectorial force */
393 fix1 = _mm_macc_pd(dx11,fscal,fix1);
394 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
395 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
397 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
398 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
399 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
401 /**************************
402 * CALCULATE INTERACTIONS *
403 **************************/
405 r12 = _mm_mul_pd(rsq12,rinv12);
407 /* EWALD ELECTROSTATICS */
409 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
410 ewrt = _mm_mul_pd(r12,ewtabscale);
411 ewitab = _mm_cvttpd_epi32(ewrt);
413 eweps = _mm_frcz_pd(ewrt);
415 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
417 twoeweps = _mm_add_pd(eweps,eweps);
418 ewitab = _mm_slli_epi32(ewitab,2);
419 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
420 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
421 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
422 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
423 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
424 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
425 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
426 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
427 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
428 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
430 /* Update potential sum for this i atom from the interaction with this j atom. */
431 velecsum = _mm_add_pd(velecsum,velec);
435 /* Update vectorial force */
436 fix1 = _mm_macc_pd(dx12,fscal,fix1);
437 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
438 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
440 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
441 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
442 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
444 /**************************
445 * CALCULATE INTERACTIONS *
446 **************************/
448 r13 = _mm_mul_pd(rsq13,rinv13);
450 /* EWALD ELECTROSTATICS */
452 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
453 ewrt = _mm_mul_pd(r13,ewtabscale);
454 ewitab = _mm_cvttpd_epi32(ewrt);
456 eweps = _mm_frcz_pd(ewrt);
458 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
460 twoeweps = _mm_add_pd(eweps,eweps);
461 ewitab = _mm_slli_epi32(ewitab,2);
462 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
463 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
464 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
465 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
466 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
467 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
468 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
469 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
470 velec = _mm_mul_pd(qq13,_mm_sub_pd(rinv13,velec));
471 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
473 /* Update potential sum for this i atom from the interaction with this j atom. */
474 velecsum = _mm_add_pd(velecsum,velec);
478 /* Update vectorial force */
479 fix1 = _mm_macc_pd(dx13,fscal,fix1);
480 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
481 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
483 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
484 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
485 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
487 /**************************
488 * CALCULATE INTERACTIONS *
489 **************************/
491 r21 = _mm_mul_pd(rsq21,rinv21);
493 /* EWALD ELECTROSTATICS */
495 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
496 ewrt = _mm_mul_pd(r21,ewtabscale);
497 ewitab = _mm_cvttpd_epi32(ewrt);
499 eweps = _mm_frcz_pd(ewrt);
501 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
503 twoeweps = _mm_add_pd(eweps,eweps);
504 ewitab = _mm_slli_epi32(ewitab,2);
505 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
506 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
507 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
508 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
509 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
510 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
511 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
512 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
513 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
514 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
516 /* Update potential sum for this i atom from the interaction with this j atom. */
517 velecsum = _mm_add_pd(velecsum,velec);
521 /* Update vectorial force */
522 fix2 = _mm_macc_pd(dx21,fscal,fix2);
523 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
524 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
526 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
527 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
528 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
530 /**************************
531 * CALCULATE INTERACTIONS *
532 **************************/
534 r22 = _mm_mul_pd(rsq22,rinv22);
536 /* EWALD ELECTROSTATICS */
538 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
539 ewrt = _mm_mul_pd(r22,ewtabscale);
540 ewitab = _mm_cvttpd_epi32(ewrt);
542 eweps = _mm_frcz_pd(ewrt);
544 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
546 twoeweps = _mm_add_pd(eweps,eweps);
547 ewitab = _mm_slli_epi32(ewitab,2);
548 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
549 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
550 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
551 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
552 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
553 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
554 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
555 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
556 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
557 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
559 /* Update potential sum for this i atom from the interaction with this j atom. */
560 velecsum = _mm_add_pd(velecsum,velec);
564 /* Update vectorial force */
565 fix2 = _mm_macc_pd(dx22,fscal,fix2);
566 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
567 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
569 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
570 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
571 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
573 /**************************
574 * CALCULATE INTERACTIONS *
575 **************************/
577 r23 = _mm_mul_pd(rsq23,rinv23);
579 /* EWALD ELECTROSTATICS */
581 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
582 ewrt = _mm_mul_pd(r23,ewtabscale);
583 ewitab = _mm_cvttpd_epi32(ewrt);
585 eweps = _mm_frcz_pd(ewrt);
587 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
589 twoeweps = _mm_add_pd(eweps,eweps);
590 ewitab = _mm_slli_epi32(ewitab,2);
591 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
592 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
593 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
594 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
595 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
596 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
597 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
598 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
599 velec = _mm_mul_pd(qq23,_mm_sub_pd(rinv23,velec));
600 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
602 /* Update potential sum for this i atom from the interaction with this j atom. */
603 velecsum = _mm_add_pd(velecsum,velec);
607 /* Update vectorial force */
608 fix2 = _mm_macc_pd(dx23,fscal,fix2);
609 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
610 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
612 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
613 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
614 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
616 /**************************
617 * CALCULATE INTERACTIONS *
618 **************************/
620 r31 = _mm_mul_pd(rsq31,rinv31);
622 /* EWALD ELECTROSTATICS */
624 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
625 ewrt = _mm_mul_pd(r31,ewtabscale);
626 ewitab = _mm_cvttpd_epi32(ewrt);
628 eweps = _mm_frcz_pd(ewrt);
630 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
632 twoeweps = _mm_add_pd(eweps,eweps);
633 ewitab = _mm_slli_epi32(ewitab,2);
634 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
635 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
636 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
637 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
638 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
639 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
640 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
641 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
642 velec = _mm_mul_pd(qq31,_mm_sub_pd(rinv31,velec));
643 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
645 /* Update potential sum for this i atom from the interaction with this j atom. */
646 velecsum = _mm_add_pd(velecsum,velec);
650 /* Update vectorial force */
651 fix3 = _mm_macc_pd(dx31,fscal,fix3);
652 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
653 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
655 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
656 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
657 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
659 /**************************
660 * CALCULATE INTERACTIONS *
661 **************************/
663 r32 = _mm_mul_pd(rsq32,rinv32);
665 /* EWALD ELECTROSTATICS */
667 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
668 ewrt = _mm_mul_pd(r32,ewtabscale);
669 ewitab = _mm_cvttpd_epi32(ewrt);
671 eweps = _mm_frcz_pd(ewrt);
673 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
675 twoeweps = _mm_add_pd(eweps,eweps);
676 ewitab = _mm_slli_epi32(ewitab,2);
677 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
678 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
679 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
680 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
681 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
682 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
683 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
684 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
685 velec = _mm_mul_pd(qq32,_mm_sub_pd(rinv32,velec));
686 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
688 /* Update potential sum for this i atom from the interaction with this j atom. */
689 velecsum = _mm_add_pd(velecsum,velec);
693 /* Update vectorial force */
694 fix3 = _mm_macc_pd(dx32,fscal,fix3);
695 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
696 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
698 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
699 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
700 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
702 /**************************
703 * CALCULATE INTERACTIONS *
704 **************************/
706 r33 = _mm_mul_pd(rsq33,rinv33);
708 /* EWALD ELECTROSTATICS */
710 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
711 ewrt = _mm_mul_pd(r33,ewtabscale);
712 ewitab = _mm_cvttpd_epi32(ewrt);
714 eweps = _mm_frcz_pd(ewrt);
716 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
718 twoeweps = _mm_add_pd(eweps,eweps);
719 ewitab = _mm_slli_epi32(ewitab,2);
720 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
721 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
722 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
723 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
724 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
725 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
726 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
727 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
728 velec = _mm_mul_pd(qq33,_mm_sub_pd(rinv33,velec));
729 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
731 /* Update potential sum for this i atom from the interaction with this j atom. */
732 velecsum = _mm_add_pd(velecsum,velec);
736 /* Update vectorial force */
737 fix3 = _mm_macc_pd(dx33,fscal,fix3);
738 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
739 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
741 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
742 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
743 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
745 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);
747 /* Inner loop uses 449 flops */
754 j_coord_offsetA = DIM*jnrA;
756 /* load j atom coordinates */
757 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
758 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
759 &jy2,&jz2,&jx3,&jy3,&jz3);
761 /* Calculate displacement vector */
762 dx00 = _mm_sub_pd(ix0,jx0);
763 dy00 = _mm_sub_pd(iy0,jy0);
764 dz00 = _mm_sub_pd(iz0,jz0);
765 dx11 = _mm_sub_pd(ix1,jx1);
766 dy11 = _mm_sub_pd(iy1,jy1);
767 dz11 = _mm_sub_pd(iz1,jz1);
768 dx12 = _mm_sub_pd(ix1,jx2);
769 dy12 = _mm_sub_pd(iy1,jy2);
770 dz12 = _mm_sub_pd(iz1,jz2);
771 dx13 = _mm_sub_pd(ix1,jx3);
772 dy13 = _mm_sub_pd(iy1,jy3);
773 dz13 = _mm_sub_pd(iz1,jz3);
774 dx21 = _mm_sub_pd(ix2,jx1);
775 dy21 = _mm_sub_pd(iy2,jy1);
776 dz21 = _mm_sub_pd(iz2,jz1);
777 dx22 = _mm_sub_pd(ix2,jx2);
778 dy22 = _mm_sub_pd(iy2,jy2);
779 dz22 = _mm_sub_pd(iz2,jz2);
780 dx23 = _mm_sub_pd(ix2,jx3);
781 dy23 = _mm_sub_pd(iy2,jy3);
782 dz23 = _mm_sub_pd(iz2,jz3);
783 dx31 = _mm_sub_pd(ix3,jx1);
784 dy31 = _mm_sub_pd(iy3,jy1);
785 dz31 = _mm_sub_pd(iz3,jz1);
786 dx32 = _mm_sub_pd(ix3,jx2);
787 dy32 = _mm_sub_pd(iy3,jy2);
788 dz32 = _mm_sub_pd(iz3,jz2);
789 dx33 = _mm_sub_pd(ix3,jx3);
790 dy33 = _mm_sub_pd(iy3,jy3);
791 dz33 = _mm_sub_pd(iz3,jz3);
793 /* Calculate squared distance and things based on it */
794 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
795 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
796 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
797 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
798 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
799 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
800 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
801 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
802 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
803 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
805 rinv00 = gmx_mm_invsqrt_pd(rsq00);
806 rinv11 = gmx_mm_invsqrt_pd(rsq11);
807 rinv12 = gmx_mm_invsqrt_pd(rsq12);
808 rinv13 = gmx_mm_invsqrt_pd(rsq13);
809 rinv21 = gmx_mm_invsqrt_pd(rsq21);
810 rinv22 = gmx_mm_invsqrt_pd(rsq22);
811 rinv23 = gmx_mm_invsqrt_pd(rsq23);
812 rinv31 = gmx_mm_invsqrt_pd(rsq31);
813 rinv32 = gmx_mm_invsqrt_pd(rsq32);
814 rinv33 = gmx_mm_invsqrt_pd(rsq33);
816 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
817 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
818 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
819 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
820 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
821 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
822 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
823 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
824 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
825 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
827 fjx0 = _mm_setzero_pd();
828 fjy0 = _mm_setzero_pd();
829 fjz0 = _mm_setzero_pd();
830 fjx1 = _mm_setzero_pd();
831 fjy1 = _mm_setzero_pd();
832 fjz1 = _mm_setzero_pd();
833 fjx2 = _mm_setzero_pd();
834 fjy2 = _mm_setzero_pd();
835 fjz2 = _mm_setzero_pd();
836 fjx3 = _mm_setzero_pd();
837 fjy3 = _mm_setzero_pd();
838 fjz3 = _mm_setzero_pd();
840 /**************************
841 * CALCULATE INTERACTIONS *
842 **************************/
844 r00 = _mm_mul_pd(rsq00,rinv00);
846 /* Analytical LJ-PME */
847 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
848 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
849 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
850 exponent = gmx_simd_exp_d(ewcljrsq);
851 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
852 poly = _mm_mul_pd(exponent,_mm_macc_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half,_mm_sub_pd(one,ewcljrsq)));
853 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
854 vvdw6 = _mm_mul_pd(_mm_macc_pd(-c6grid_00,_mm_sub_pd(one,poly),c6_00),rinvsix);
855 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
856 vvdw = _mm_msub_pd(vvdw12,one_twelfth,_mm_mul_pd(vvdw6,one_sixth));
857 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
858 fvdw = _mm_mul_pd(_mm_add_pd(vvdw12,_mm_msub_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6),vvdw6)),rinvsq00);
860 /* Update potential sum for this i atom from the interaction with this j atom. */
861 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
862 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
866 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
868 /* Update vectorial force */
869 fix0 = _mm_macc_pd(dx00,fscal,fix0);
870 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
871 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
873 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
874 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
875 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
877 /**************************
878 * CALCULATE INTERACTIONS *
879 **************************/
881 r11 = _mm_mul_pd(rsq11,rinv11);
883 /* EWALD ELECTROSTATICS */
885 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
886 ewrt = _mm_mul_pd(r11,ewtabscale);
887 ewitab = _mm_cvttpd_epi32(ewrt);
889 eweps = _mm_frcz_pd(ewrt);
891 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
893 twoeweps = _mm_add_pd(eweps,eweps);
894 ewitab = _mm_slli_epi32(ewitab,2);
895 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
896 ewtabD = _mm_setzero_pd();
897 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
898 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
899 ewtabFn = _mm_setzero_pd();
900 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
901 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
902 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
903 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
904 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
906 /* Update potential sum for this i atom from the interaction with this j atom. */
907 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
908 velecsum = _mm_add_pd(velecsum,velec);
912 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
914 /* Update vectorial force */
915 fix1 = _mm_macc_pd(dx11,fscal,fix1);
916 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
917 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
919 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
920 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
921 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
923 /**************************
924 * CALCULATE INTERACTIONS *
925 **************************/
927 r12 = _mm_mul_pd(rsq12,rinv12);
929 /* EWALD ELECTROSTATICS */
931 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
932 ewrt = _mm_mul_pd(r12,ewtabscale);
933 ewitab = _mm_cvttpd_epi32(ewrt);
935 eweps = _mm_frcz_pd(ewrt);
937 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
939 twoeweps = _mm_add_pd(eweps,eweps);
940 ewitab = _mm_slli_epi32(ewitab,2);
941 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
942 ewtabD = _mm_setzero_pd();
943 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
944 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
945 ewtabFn = _mm_setzero_pd();
946 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
947 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
948 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
949 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
950 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
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(dx12,fscal,fix1);
962 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
963 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
965 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
966 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
967 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
969 /**************************
970 * CALCULATE INTERACTIONS *
971 **************************/
973 r13 = _mm_mul_pd(rsq13,rinv13);
975 /* EWALD ELECTROSTATICS */
977 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
978 ewrt = _mm_mul_pd(r13,ewtabscale);
979 ewitab = _mm_cvttpd_epi32(ewrt);
981 eweps = _mm_frcz_pd(ewrt);
983 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
985 twoeweps = _mm_add_pd(eweps,eweps);
986 ewitab = _mm_slli_epi32(ewitab,2);
987 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
988 ewtabD = _mm_setzero_pd();
989 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
990 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
991 ewtabFn = _mm_setzero_pd();
992 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
993 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
994 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
995 velec = _mm_mul_pd(qq13,_mm_sub_pd(rinv13,velec));
996 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
998 /* Update potential sum for this i atom from the interaction with this j atom. */
999 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1000 velecsum = _mm_add_pd(velecsum,velec);
1004 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1006 /* Update vectorial force */
1007 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1008 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1009 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1011 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1012 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1013 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1015 /**************************
1016 * CALCULATE INTERACTIONS *
1017 **************************/
1019 r21 = _mm_mul_pd(rsq21,rinv21);
1021 /* EWALD ELECTROSTATICS */
1023 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1024 ewrt = _mm_mul_pd(r21,ewtabscale);
1025 ewitab = _mm_cvttpd_epi32(ewrt);
1027 eweps = _mm_frcz_pd(ewrt);
1029 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1031 twoeweps = _mm_add_pd(eweps,eweps);
1032 ewitab = _mm_slli_epi32(ewitab,2);
1033 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1034 ewtabD = _mm_setzero_pd();
1035 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1036 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1037 ewtabFn = _mm_setzero_pd();
1038 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1039 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1040 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1041 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
1042 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1044 /* Update potential sum for this i atom from the interaction with this j atom. */
1045 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1046 velecsum = _mm_add_pd(velecsum,velec);
1050 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1052 /* Update vectorial force */
1053 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1054 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1055 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1057 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1058 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1059 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1061 /**************************
1062 * CALCULATE INTERACTIONS *
1063 **************************/
1065 r22 = _mm_mul_pd(rsq22,rinv22);
1067 /* EWALD ELECTROSTATICS */
1069 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1070 ewrt = _mm_mul_pd(r22,ewtabscale);
1071 ewitab = _mm_cvttpd_epi32(ewrt);
1073 eweps = _mm_frcz_pd(ewrt);
1075 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1077 twoeweps = _mm_add_pd(eweps,eweps);
1078 ewitab = _mm_slli_epi32(ewitab,2);
1079 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1080 ewtabD = _mm_setzero_pd();
1081 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1082 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1083 ewtabFn = _mm_setzero_pd();
1084 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1085 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1086 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1087 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
1088 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1090 /* Update potential sum for this i atom from the interaction with this j atom. */
1091 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1092 velecsum = _mm_add_pd(velecsum,velec);
1096 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1098 /* Update vectorial force */
1099 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1100 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1101 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1103 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1104 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1105 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1107 /**************************
1108 * CALCULATE INTERACTIONS *
1109 **************************/
1111 r23 = _mm_mul_pd(rsq23,rinv23);
1113 /* EWALD ELECTROSTATICS */
1115 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1116 ewrt = _mm_mul_pd(r23,ewtabscale);
1117 ewitab = _mm_cvttpd_epi32(ewrt);
1119 eweps = _mm_frcz_pd(ewrt);
1121 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1123 twoeweps = _mm_add_pd(eweps,eweps);
1124 ewitab = _mm_slli_epi32(ewitab,2);
1125 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1126 ewtabD = _mm_setzero_pd();
1127 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1128 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1129 ewtabFn = _mm_setzero_pd();
1130 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1131 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1132 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1133 velec = _mm_mul_pd(qq23,_mm_sub_pd(rinv23,velec));
1134 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1136 /* Update potential sum for this i atom from the interaction with this j atom. */
1137 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1138 velecsum = _mm_add_pd(velecsum,velec);
1142 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1144 /* Update vectorial force */
1145 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1146 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1147 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1149 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1150 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1151 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1153 /**************************
1154 * CALCULATE INTERACTIONS *
1155 **************************/
1157 r31 = _mm_mul_pd(rsq31,rinv31);
1159 /* EWALD ELECTROSTATICS */
1161 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1162 ewrt = _mm_mul_pd(r31,ewtabscale);
1163 ewitab = _mm_cvttpd_epi32(ewrt);
1165 eweps = _mm_frcz_pd(ewrt);
1167 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1169 twoeweps = _mm_add_pd(eweps,eweps);
1170 ewitab = _mm_slli_epi32(ewitab,2);
1171 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1172 ewtabD = _mm_setzero_pd();
1173 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1174 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1175 ewtabFn = _mm_setzero_pd();
1176 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1177 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1178 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1179 velec = _mm_mul_pd(qq31,_mm_sub_pd(rinv31,velec));
1180 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1182 /* Update potential sum for this i atom from the interaction with this j atom. */
1183 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1184 velecsum = _mm_add_pd(velecsum,velec);
1188 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1190 /* Update vectorial force */
1191 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1192 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1193 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1195 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1196 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1197 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1199 /**************************
1200 * CALCULATE INTERACTIONS *
1201 **************************/
1203 r32 = _mm_mul_pd(rsq32,rinv32);
1205 /* EWALD ELECTROSTATICS */
1207 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1208 ewrt = _mm_mul_pd(r32,ewtabscale);
1209 ewitab = _mm_cvttpd_epi32(ewrt);
1211 eweps = _mm_frcz_pd(ewrt);
1213 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1215 twoeweps = _mm_add_pd(eweps,eweps);
1216 ewitab = _mm_slli_epi32(ewitab,2);
1217 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1218 ewtabD = _mm_setzero_pd();
1219 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1220 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1221 ewtabFn = _mm_setzero_pd();
1222 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1223 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1224 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1225 velec = _mm_mul_pd(qq32,_mm_sub_pd(rinv32,velec));
1226 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1228 /* Update potential sum for this i atom from the interaction with this j atom. */
1229 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1230 velecsum = _mm_add_pd(velecsum,velec);
1234 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1236 /* Update vectorial force */
1237 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1238 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1239 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1241 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1242 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1243 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1245 /**************************
1246 * CALCULATE INTERACTIONS *
1247 **************************/
1249 r33 = _mm_mul_pd(rsq33,rinv33);
1251 /* EWALD ELECTROSTATICS */
1253 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1254 ewrt = _mm_mul_pd(r33,ewtabscale);
1255 ewitab = _mm_cvttpd_epi32(ewrt);
1257 eweps = _mm_frcz_pd(ewrt);
1259 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1261 twoeweps = _mm_add_pd(eweps,eweps);
1262 ewitab = _mm_slli_epi32(ewitab,2);
1263 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1264 ewtabD = _mm_setzero_pd();
1265 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1266 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1267 ewtabFn = _mm_setzero_pd();
1268 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1269 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1270 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1271 velec = _mm_mul_pd(qq33,_mm_sub_pd(rinv33,velec));
1272 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1274 /* Update potential sum for this i atom from the interaction with this j atom. */
1275 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1276 velecsum = _mm_add_pd(velecsum,velec);
1280 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1282 /* Update vectorial force */
1283 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1284 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1285 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1287 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1288 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1289 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1291 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1293 /* Inner loop uses 449 flops */
1296 /* End of innermost loop */
1298 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1299 f+i_coord_offset,fshift+i_shift_offset);
1302 /* Update potential energies */
1303 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1304 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1306 /* Increment number of inner iterations */
1307 inneriter += j_index_end - j_index_start;
1309 /* Outer loop uses 26 flops */
1312 /* Increment number of outer iterations */
1315 /* Update outer/inner flops */
1317 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*449);
1320 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW4W4_F_avx_128_fma_double
1321 * Electrostatics interaction: Ewald
1322 * VdW interaction: LJEwald
1323 * Geometry: Water4-Water4
1324 * Calculate force/pot: Force
1327 nb_kernel_ElecEw_VdwLJEw_GeomW4W4_F_avx_128_fma_double
1328 (t_nblist * gmx_restrict nlist,
1329 rvec * gmx_restrict xx,
1330 rvec * gmx_restrict ff,
1331 t_forcerec * gmx_restrict fr,
1332 t_mdatoms * gmx_restrict mdatoms,
1333 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1334 t_nrnb * gmx_restrict nrnb)
1336 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1337 * just 0 for non-waters.
1338 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1339 * jnr indices corresponding to data put in the four positions in the SIMD register.
1341 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1342 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1344 int j_coord_offsetA,j_coord_offsetB;
1345 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1346 real rcutoff_scalar;
1347 real *shiftvec,*fshift,*x,*f;
1348 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1350 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1352 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1354 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1356 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1357 int vdwjidx0A,vdwjidx0B;
1358 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1359 int vdwjidx1A,vdwjidx1B;
1360 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1361 int vdwjidx2A,vdwjidx2B;
1362 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1363 int vdwjidx3A,vdwjidx3B;
1364 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1365 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1366 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1367 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1368 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1369 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1370 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1371 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1372 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1373 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1374 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1375 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1378 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1381 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1382 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1394 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
1395 __m128d one_half = _mm_set1_pd(0.5);
1396 __m128d minus_one = _mm_set1_pd(-1.0);
1398 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1400 __m128d dummy_mask,cutoff_mask;
1401 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1402 __m128d one = _mm_set1_pd(1.0);
1403 __m128d two = _mm_set1_pd(2.0);
1409 jindex = nlist->jindex;
1411 shiftidx = nlist->shift;
1413 shiftvec = fr->shift_vec[0];
1414 fshift = fr->fshift[0];
1415 facel = _mm_set1_pd(fr->epsfac);
1416 charge = mdatoms->chargeA;
1417 nvdwtype = fr->ntype;
1418 vdwparam = fr->nbfp;
1419 vdwtype = mdatoms->typeA;
1420 vdwgridparam = fr->ljpme_c6grid;
1421 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
1422 ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
1423 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
1425 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
1426 ewtab = fr->ic->tabq_coul_F;
1427 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
1428 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1430 /* Setup water-specific parameters */
1431 inr = nlist->iinr[0];
1432 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1433 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1434 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1435 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1437 jq1 = _mm_set1_pd(charge[inr+1]);
1438 jq2 = _mm_set1_pd(charge[inr+2]);
1439 jq3 = _mm_set1_pd(charge[inr+3]);
1440 vdwjidx0A = 2*vdwtype[inr+0];
1441 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1442 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1443 c6grid_00 = _mm_set1_pd(vdwgridparam[vdwioffset0+vdwjidx0A]);
1444 qq11 = _mm_mul_pd(iq1,jq1);
1445 qq12 = _mm_mul_pd(iq1,jq2);
1446 qq13 = _mm_mul_pd(iq1,jq3);
1447 qq21 = _mm_mul_pd(iq2,jq1);
1448 qq22 = _mm_mul_pd(iq2,jq2);
1449 qq23 = _mm_mul_pd(iq2,jq3);
1450 qq31 = _mm_mul_pd(iq3,jq1);
1451 qq32 = _mm_mul_pd(iq3,jq2);
1452 qq33 = _mm_mul_pd(iq3,jq3);
1454 /* Avoid stupid compiler warnings */
1456 j_coord_offsetA = 0;
1457 j_coord_offsetB = 0;
1462 /* Start outer loop over neighborlists */
1463 for(iidx=0; iidx<nri; iidx++)
1465 /* Load shift vector for this list */
1466 i_shift_offset = DIM*shiftidx[iidx];
1468 /* Load limits for loop over neighbors */
1469 j_index_start = jindex[iidx];
1470 j_index_end = jindex[iidx+1];
1472 /* Get outer coordinate index */
1474 i_coord_offset = DIM*inr;
1476 /* Load i particle coords and add shift vector */
1477 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1478 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1480 fix0 = _mm_setzero_pd();
1481 fiy0 = _mm_setzero_pd();
1482 fiz0 = _mm_setzero_pd();
1483 fix1 = _mm_setzero_pd();
1484 fiy1 = _mm_setzero_pd();
1485 fiz1 = _mm_setzero_pd();
1486 fix2 = _mm_setzero_pd();
1487 fiy2 = _mm_setzero_pd();
1488 fiz2 = _mm_setzero_pd();
1489 fix3 = _mm_setzero_pd();
1490 fiy3 = _mm_setzero_pd();
1491 fiz3 = _mm_setzero_pd();
1493 /* Start inner kernel loop */
1494 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1497 /* Get j neighbor index, and coordinate index */
1499 jnrB = jjnr[jidx+1];
1500 j_coord_offsetA = DIM*jnrA;
1501 j_coord_offsetB = DIM*jnrB;
1503 /* load j atom coordinates */
1504 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1505 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1506 &jy2,&jz2,&jx3,&jy3,&jz3);
1508 /* Calculate displacement vector */
1509 dx00 = _mm_sub_pd(ix0,jx0);
1510 dy00 = _mm_sub_pd(iy0,jy0);
1511 dz00 = _mm_sub_pd(iz0,jz0);
1512 dx11 = _mm_sub_pd(ix1,jx1);
1513 dy11 = _mm_sub_pd(iy1,jy1);
1514 dz11 = _mm_sub_pd(iz1,jz1);
1515 dx12 = _mm_sub_pd(ix1,jx2);
1516 dy12 = _mm_sub_pd(iy1,jy2);
1517 dz12 = _mm_sub_pd(iz1,jz2);
1518 dx13 = _mm_sub_pd(ix1,jx3);
1519 dy13 = _mm_sub_pd(iy1,jy3);
1520 dz13 = _mm_sub_pd(iz1,jz3);
1521 dx21 = _mm_sub_pd(ix2,jx1);
1522 dy21 = _mm_sub_pd(iy2,jy1);
1523 dz21 = _mm_sub_pd(iz2,jz1);
1524 dx22 = _mm_sub_pd(ix2,jx2);
1525 dy22 = _mm_sub_pd(iy2,jy2);
1526 dz22 = _mm_sub_pd(iz2,jz2);
1527 dx23 = _mm_sub_pd(ix2,jx3);
1528 dy23 = _mm_sub_pd(iy2,jy3);
1529 dz23 = _mm_sub_pd(iz2,jz3);
1530 dx31 = _mm_sub_pd(ix3,jx1);
1531 dy31 = _mm_sub_pd(iy3,jy1);
1532 dz31 = _mm_sub_pd(iz3,jz1);
1533 dx32 = _mm_sub_pd(ix3,jx2);
1534 dy32 = _mm_sub_pd(iy3,jy2);
1535 dz32 = _mm_sub_pd(iz3,jz2);
1536 dx33 = _mm_sub_pd(ix3,jx3);
1537 dy33 = _mm_sub_pd(iy3,jy3);
1538 dz33 = _mm_sub_pd(iz3,jz3);
1540 /* Calculate squared distance and things based on it */
1541 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1542 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1543 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1544 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1545 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1546 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1547 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1548 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1549 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1550 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1552 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1553 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1554 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1555 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1556 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1557 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1558 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1559 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1560 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1561 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1563 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1564 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1565 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1566 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1567 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1568 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1569 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1570 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1571 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1572 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1574 fjx0 = _mm_setzero_pd();
1575 fjy0 = _mm_setzero_pd();
1576 fjz0 = _mm_setzero_pd();
1577 fjx1 = _mm_setzero_pd();
1578 fjy1 = _mm_setzero_pd();
1579 fjz1 = _mm_setzero_pd();
1580 fjx2 = _mm_setzero_pd();
1581 fjy2 = _mm_setzero_pd();
1582 fjz2 = _mm_setzero_pd();
1583 fjx3 = _mm_setzero_pd();
1584 fjy3 = _mm_setzero_pd();
1585 fjz3 = _mm_setzero_pd();
1587 /**************************
1588 * CALCULATE INTERACTIONS *
1589 **************************/
1591 r00 = _mm_mul_pd(rsq00,rinv00);
1593 /* Analytical LJ-PME */
1594 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1595 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
1596 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
1597 exponent = gmx_simd_exp_d(ewcljrsq);
1598 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1599 poly = _mm_mul_pd(exponent,_mm_macc_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half,_mm_sub_pd(one,ewcljrsq)));
1600 /* f6A = 6 * C6grid * (1 - poly) */
1601 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
1602 /* f6B = C6grid * exponent * beta^6 */
1603 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
1604 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1605 fvdw = _mm_mul_pd(_mm_macc_pd(_mm_msub_pd(c12_00,rinvsix,_mm_sub_pd(c6_00,f6A)),rinvsix,f6B),rinvsq00);
1609 /* Update vectorial force */
1610 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1611 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1612 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1614 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1615 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1616 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1618 /**************************
1619 * CALCULATE INTERACTIONS *
1620 **************************/
1622 r11 = _mm_mul_pd(rsq11,rinv11);
1624 /* EWALD ELECTROSTATICS */
1626 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1627 ewrt = _mm_mul_pd(r11,ewtabscale);
1628 ewitab = _mm_cvttpd_epi32(ewrt);
1630 eweps = _mm_frcz_pd(ewrt);
1632 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1634 twoeweps = _mm_add_pd(eweps,eweps);
1635 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1637 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1638 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1642 /* Update vectorial force */
1643 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1644 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1645 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1647 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1648 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1649 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1651 /**************************
1652 * CALCULATE INTERACTIONS *
1653 **************************/
1655 r12 = _mm_mul_pd(rsq12,rinv12);
1657 /* EWALD ELECTROSTATICS */
1659 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1660 ewrt = _mm_mul_pd(r12,ewtabscale);
1661 ewitab = _mm_cvttpd_epi32(ewrt);
1663 eweps = _mm_frcz_pd(ewrt);
1665 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1667 twoeweps = _mm_add_pd(eweps,eweps);
1668 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1670 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1671 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1675 /* Update vectorial force */
1676 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1677 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1678 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1680 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1681 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1682 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1684 /**************************
1685 * CALCULATE INTERACTIONS *
1686 **************************/
1688 r13 = _mm_mul_pd(rsq13,rinv13);
1690 /* EWALD ELECTROSTATICS */
1692 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1693 ewrt = _mm_mul_pd(r13,ewtabscale);
1694 ewitab = _mm_cvttpd_epi32(ewrt);
1696 eweps = _mm_frcz_pd(ewrt);
1698 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1700 twoeweps = _mm_add_pd(eweps,eweps);
1701 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1703 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1704 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1708 /* Update vectorial force */
1709 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1710 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1711 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1713 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1714 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1715 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1717 /**************************
1718 * CALCULATE INTERACTIONS *
1719 **************************/
1721 r21 = _mm_mul_pd(rsq21,rinv21);
1723 /* EWALD ELECTROSTATICS */
1725 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1726 ewrt = _mm_mul_pd(r21,ewtabscale);
1727 ewitab = _mm_cvttpd_epi32(ewrt);
1729 eweps = _mm_frcz_pd(ewrt);
1731 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1733 twoeweps = _mm_add_pd(eweps,eweps);
1734 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1736 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1737 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1741 /* Update vectorial force */
1742 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1743 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1744 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1746 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1747 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1748 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1750 /**************************
1751 * CALCULATE INTERACTIONS *
1752 **************************/
1754 r22 = _mm_mul_pd(rsq22,rinv22);
1756 /* EWALD ELECTROSTATICS */
1758 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1759 ewrt = _mm_mul_pd(r22,ewtabscale);
1760 ewitab = _mm_cvttpd_epi32(ewrt);
1762 eweps = _mm_frcz_pd(ewrt);
1764 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1766 twoeweps = _mm_add_pd(eweps,eweps);
1767 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1769 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1770 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1774 /* Update vectorial force */
1775 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1776 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1777 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1779 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1780 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1781 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1783 /**************************
1784 * CALCULATE INTERACTIONS *
1785 **************************/
1787 r23 = _mm_mul_pd(rsq23,rinv23);
1789 /* EWALD ELECTROSTATICS */
1791 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1792 ewrt = _mm_mul_pd(r23,ewtabscale);
1793 ewitab = _mm_cvttpd_epi32(ewrt);
1795 eweps = _mm_frcz_pd(ewrt);
1797 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1799 twoeweps = _mm_add_pd(eweps,eweps);
1800 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1802 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1803 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1807 /* Update vectorial force */
1808 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1809 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1810 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1812 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1813 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1814 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1816 /**************************
1817 * CALCULATE INTERACTIONS *
1818 **************************/
1820 r31 = _mm_mul_pd(rsq31,rinv31);
1822 /* EWALD ELECTROSTATICS */
1824 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1825 ewrt = _mm_mul_pd(r31,ewtabscale);
1826 ewitab = _mm_cvttpd_epi32(ewrt);
1828 eweps = _mm_frcz_pd(ewrt);
1830 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1832 twoeweps = _mm_add_pd(eweps,eweps);
1833 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1835 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1836 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1840 /* Update vectorial force */
1841 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1842 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1843 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1845 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1846 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1847 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1849 /**************************
1850 * CALCULATE INTERACTIONS *
1851 **************************/
1853 r32 = _mm_mul_pd(rsq32,rinv32);
1855 /* EWALD ELECTROSTATICS */
1857 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1858 ewrt = _mm_mul_pd(r32,ewtabscale);
1859 ewitab = _mm_cvttpd_epi32(ewrt);
1861 eweps = _mm_frcz_pd(ewrt);
1863 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1865 twoeweps = _mm_add_pd(eweps,eweps);
1866 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1868 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1869 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1873 /* Update vectorial force */
1874 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1875 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1876 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1878 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1879 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1880 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1882 /**************************
1883 * CALCULATE INTERACTIONS *
1884 **************************/
1886 r33 = _mm_mul_pd(rsq33,rinv33);
1888 /* EWALD ELECTROSTATICS */
1890 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1891 ewrt = _mm_mul_pd(r33,ewtabscale);
1892 ewitab = _mm_cvttpd_epi32(ewrt);
1894 eweps = _mm_frcz_pd(ewrt);
1896 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1898 twoeweps = _mm_add_pd(eweps,eweps);
1899 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1901 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1902 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1906 /* Update vectorial force */
1907 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1908 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1909 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1911 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1912 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1913 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1915 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);
1917 /* Inner loop uses 401 flops */
1920 if(jidx<j_index_end)
1924 j_coord_offsetA = DIM*jnrA;
1926 /* load j atom coordinates */
1927 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1928 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1929 &jy2,&jz2,&jx3,&jy3,&jz3);
1931 /* Calculate displacement vector */
1932 dx00 = _mm_sub_pd(ix0,jx0);
1933 dy00 = _mm_sub_pd(iy0,jy0);
1934 dz00 = _mm_sub_pd(iz0,jz0);
1935 dx11 = _mm_sub_pd(ix1,jx1);
1936 dy11 = _mm_sub_pd(iy1,jy1);
1937 dz11 = _mm_sub_pd(iz1,jz1);
1938 dx12 = _mm_sub_pd(ix1,jx2);
1939 dy12 = _mm_sub_pd(iy1,jy2);
1940 dz12 = _mm_sub_pd(iz1,jz2);
1941 dx13 = _mm_sub_pd(ix1,jx3);
1942 dy13 = _mm_sub_pd(iy1,jy3);
1943 dz13 = _mm_sub_pd(iz1,jz3);
1944 dx21 = _mm_sub_pd(ix2,jx1);
1945 dy21 = _mm_sub_pd(iy2,jy1);
1946 dz21 = _mm_sub_pd(iz2,jz1);
1947 dx22 = _mm_sub_pd(ix2,jx2);
1948 dy22 = _mm_sub_pd(iy2,jy2);
1949 dz22 = _mm_sub_pd(iz2,jz2);
1950 dx23 = _mm_sub_pd(ix2,jx3);
1951 dy23 = _mm_sub_pd(iy2,jy3);
1952 dz23 = _mm_sub_pd(iz2,jz3);
1953 dx31 = _mm_sub_pd(ix3,jx1);
1954 dy31 = _mm_sub_pd(iy3,jy1);
1955 dz31 = _mm_sub_pd(iz3,jz1);
1956 dx32 = _mm_sub_pd(ix3,jx2);
1957 dy32 = _mm_sub_pd(iy3,jy2);
1958 dz32 = _mm_sub_pd(iz3,jz2);
1959 dx33 = _mm_sub_pd(ix3,jx3);
1960 dy33 = _mm_sub_pd(iy3,jy3);
1961 dz33 = _mm_sub_pd(iz3,jz3);
1963 /* Calculate squared distance and things based on it */
1964 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1965 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1966 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1967 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1968 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1969 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1970 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1971 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1972 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1973 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1975 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1976 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1977 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1978 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1979 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1980 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1981 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1982 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1983 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1984 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1986 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1987 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1988 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1989 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1990 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1991 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1992 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1993 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1994 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1995 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1997 fjx0 = _mm_setzero_pd();
1998 fjy0 = _mm_setzero_pd();
1999 fjz0 = _mm_setzero_pd();
2000 fjx1 = _mm_setzero_pd();
2001 fjy1 = _mm_setzero_pd();
2002 fjz1 = _mm_setzero_pd();
2003 fjx2 = _mm_setzero_pd();
2004 fjy2 = _mm_setzero_pd();
2005 fjz2 = _mm_setzero_pd();
2006 fjx3 = _mm_setzero_pd();
2007 fjy3 = _mm_setzero_pd();
2008 fjz3 = _mm_setzero_pd();
2010 /**************************
2011 * CALCULATE INTERACTIONS *
2012 **************************/
2014 r00 = _mm_mul_pd(rsq00,rinv00);
2016 /* Analytical LJ-PME */
2017 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
2018 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
2019 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
2020 exponent = gmx_simd_exp_d(ewcljrsq);
2021 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
2022 poly = _mm_mul_pd(exponent,_mm_macc_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half,_mm_sub_pd(one,ewcljrsq)));
2023 /* f6A = 6 * C6grid * (1 - poly) */
2024 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
2025 /* f6B = C6grid * exponent * beta^6 */
2026 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
2027 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
2028 fvdw = _mm_mul_pd(_mm_macc_pd(_mm_msub_pd(c12_00,rinvsix,_mm_sub_pd(c6_00,f6A)),rinvsix,f6B),rinvsq00);
2032 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2034 /* Update vectorial force */
2035 fix0 = _mm_macc_pd(dx00,fscal,fix0);
2036 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
2037 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
2039 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
2040 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
2041 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
2043 /**************************
2044 * CALCULATE INTERACTIONS *
2045 **************************/
2047 r11 = _mm_mul_pd(rsq11,rinv11);
2049 /* EWALD ELECTROSTATICS */
2051 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2052 ewrt = _mm_mul_pd(r11,ewtabscale);
2053 ewitab = _mm_cvttpd_epi32(ewrt);
2055 eweps = _mm_frcz_pd(ewrt);
2057 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2059 twoeweps = _mm_add_pd(eweps,eweps);
2060 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2061 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2062 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
2066 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2068 /* Update vectorial force */
2069 fix1 = _mm_macc_pd(dx11,fscal,fix1);
2070 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
2071 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
2073 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
2074 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
2075 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
2077 /**************************
2078 * CALCULATE INTERACTIONS *
2079 **************************/
2081 r12 = _mm_mul_pd(rsq12,rinv12);
2083 /* EWALD ELECTROSTATICS */
2085 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2086 ewrt = _mm_mul_pd(r12,ewtabscale);
2087 ewitab = _mm_cvttpd_epi32(ewrt);
2089 eweps = _mm_frcz_pd(ewrt);
2091 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2093 twoeweps = _mm_add_pd(eweps,eweps);
2094 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2095 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2096 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2100 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2102 /* Update vectorial force */
2103 fix1 = _mm_macc_pd(dx12,fscal,fix1);
2104 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
2105 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
2107 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
2108 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
2109 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
2111 /**************************
2112 * CALCULATE INTERACTIONS *
2113 **************************/
2115 r13 = _mm_mul_pd(rsq13,rinv13);
2117 /* EWALD ELECTROSTATICS */
2119 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2120 ewrt = _mm_mul_pd(r13,ewtabscale);
2121 ewitab = _mm_cvttpd_epi32(ewrt);
2123 eweps = _mm_frcz_pd(ewrt);
2125 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2127 twoeweps = _mm_add_pd(eweps,eweps);
2128 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2129 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2130 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
2134 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2136 /* Update vectorial force */
2137 fix1 = _mm_macc_pd(dx13,fscal,fix1);
2138 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
2139 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
2141 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
2142 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
2143 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
2145 /**************************
2146 * CALCULATE INTERACTIONS *
2147 **************************/
2149 r21 = _mm_mul_pd(rsq21,rinv21);
2151 /* EWALD ELECTROSTATICS */
2153 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2154 ewrt = _mm_mul_pd(r21,ewtabscale);
2155 ewitab = _mm_cvttpd_epi32(ewrt);
2157 eweps = _mm_frcz_pd(ewrt);
2159 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2161 twoeweps = _mm_add_pd(eweps,eweps);
2162 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2163 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2164 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2168 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2170 /* Update vectorial force */
2171 fix2 = _mm_macc_pd(dx21,fscal,fix2);
2172 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
2173 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
2175 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
2176 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
2177 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
2179 /**************************
2180 * CALCULATE INTERACTIONS *
2181 **************************/
2183 r22 = _mm_mul_pd(rsq22,rinv22);
2185 /* EWALD ELECTROSTATICS */
2187 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2188 ewrt = _mm_mul_pd(r22,ewtabscale);
2189 ewitab = _mm_cvttpd_epi32(ewrt);
2191 eweps = _mm_frcz_pd(ewrt);
2193 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2195 twoeweps = _mm_add_pd(eweps,eweps);
2196 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2197 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2198 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2202 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2204 /* Update vectorial force */
2205 fix2 = _mm_macc_pd(dx22,fscal,fix2);
2206 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
2207 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
2209 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
2210 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
2211 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
2213 /**************************
2214 * CALCULATE INTERACTIONS *
2215 **************************/
2217 r23 = _mm_mul_pd(rsq23,rinv23);
2219 /* EWALD ELECTROSTATICS */
2221 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2222 ewrt = _mm_mul_pd(r23,ewtabscale);
2223 ewitab = _mm_cvttpd_epi32(ewrt);
2225 eweps = _mm_frcz_pd(ewrt);
2227 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2229 twoeweps = _mm_add_pd(eweps,eweps);
2230 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2231 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2232 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
2236 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2238 /* Update vectorial force */
2239 fix2 = _mm_macc_pd(dx23,fscal,fix2);
2240 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
2241 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
2243 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
2244 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
2245 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
2247 /**************************
2248 * CALCULATE INTERACTIONS *
2249 **************************/
2251 r31 = _mm_mul_pd(rsq31,rinv31);
2253 /* EWALD ELECTROSTATICS */
2255 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2256 ewrt = _mm_mul_pd(r31,ewtabscale);
2257 ewitab = _mm_cvttpd_epi32(ewrt);
2259 eweps = _mm_frcz_pd(ewrt);
2261 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2263 twoeweps = _mm_add_pd(eweps,eweps);
2264 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2265 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2266 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
2270 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2272 /* Update vectorial force */
2273 fix3 = _mm_macc_pd(dx31,fscal,fix3);
2274 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
2275 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
2277 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
2278 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
2279 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
2281 /**************************
2282 * CALCULATE INTERACTIONS *
2283 **************************/
2285 r32 = _mm_mul_pd(rsq32,rinv32);
2287 /* EWALD ELECTROSTATICS */
2289 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2290 ewrt = _mm_mul_pd(r32,ewtabscale);
2291 ewitab = _mm_cvttpd_epi32(ewrt);
2293 eweps = _mm_frcz_pd(ewrt);
2295 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2297 twoeweps = _mm_add_pd(eweps,eweps);
2298 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2299 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2300 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
2304 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2306 /* Update vectorial force */
2307 fix3 = _mm_macc_pd(dx32,fscal,fix3);
2308 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
2309 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
2311 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
2312 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
2313 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
2315 /**************************
2316 * CALCULATE INTERACTIONS *
2317 **************************/
2319 r33 = _mm_mul_pd(rsq33,rinv33);
2321 /* EWALD ELECTROSTATICS */
2323 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2324 ewrt = _mm_mul_pd(r33,ewtabscale);
2325 ewitab = _mm_cvttpd_epi32(ewrt);
2327 eweps = _mm_frcz_pd(ewrt);
2329 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2331 twoeweps = _mm_add_pd(eweps,eweps);
2332 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2333 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2334 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
2338 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2340 /* Update vectorial force */
2341 fix3 = _mm_macc_pd(dx33,fscal,fix3);
2342 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
2343 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
2345 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
2346 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
2347 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
2349 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2351 /* Inner loop uses 401 flops */
2354 /* End of innermost loop */
2356 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2357 f+i_coord_offset,fshift+i_shift_offset);
2359 /* Increment number of inner iterations */
2360 inneriter += j_index_end - j_index_start;
2362 /* Outer loop uses 24 flops */
2365 /* Increment number of outer iterations */
2368 /* Update outer/inner flops */
2370 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*401);