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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_VdwLJ_GeomW4W4_VF_avx_128_fma_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwLJ_GeomW4W4_VF_avx_128_fma_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
90 int vdwjidx0A,vdwjidx0B;
91 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 int vdwjidx1A,vdwjidx1B;
93 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
94 int vdwjidx2A,vdwjidx2B;
95 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
96 int vdwjidx3A,vdwjidx3B;
97 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
98 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
99 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
100 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
101 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
102 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
103 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
104 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
105 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
106 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
107 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
108 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
111 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
114 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
115 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
117 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
119 __m128d dummy_mask,cutoff_mask;
120 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
121 __m128d one = _mm_set1_pd(1.0);
122 __m128d two = _mm_set1_pd(2.0);
128 jindex = nlist->jindex;
130 shiftidx = nlist->shift;
132 shiftvec = fr->shift_vec[0];
133 fshift = fr->fshift[0];
134 facel = _mm_set1_pd(fr->epsfac);
135 charge = mdatoms->chargeA;
136 nvdwtype = fr->ntype;
138 vdwtype = mdatoms->typeA;
140 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
141 ewtab = fr->ic->tabq_coul_FDV0;
142 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
143 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
145 /* Setup water-specific parameters */
146 inr = nlist->iinr[0];
147 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
148 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
149 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
150 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
152 jq1 = _mm_set1_pd(charge[inr+1]);
153 jq2 = _mm_set1_pd(charge[inr+2]);
154 jq3 = _mm_set1_pd(charge[inr+3]);
155 vdwjidx0A = 2*vdwtype[inr+0];
156 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
157 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
158 qq11 = _mm_mul_pd(iq1,jq1);
159 qq12 = _mm_mul_pd(iq1,jq2);
160 qq13 = _mm_mul_pd(iq1,jq3);
161 qq21 = _mm_mul_pd(iq2,jq1);
162 qq22 = _mm_mul_pd(iq2,jq2);
163 qq23 = _mm_mul_pd(iq2,jq3);
164 qq31 = _mm_mul_pd(iq3,jq1);
165 qq32 = _mm_mul_pd(iq3,jq2);
166 qq33 = _mm_mul_pd(iq3,jq3);
168 /* Avoid stupid compiler warnings */
176 /* Start outer loop over neighborlists */
177 for(iidx=0; iidx<nri; iidx++)
179 /* Load shift vector for this list */
180 i_shift_offset = DIM*shiftidx[iidx];
182 /* Load limits for loop over neighbors */
183 j_index_start = jindex[iidx];
184 j_index_end = jindex[iidx+1];
186 /* Get outer coordinate index */
188 i_coord_offset = DIM*inr;
190 /* Load i particle coords and add shift vector */
191 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
192 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
194 fix0 = _mm_setzero_pd();
195 fiy0 = _mm_setzero_pd();
196 fiz0 = _mm_setzero_pd();
197 fix1 = _mm_setzero_pd();
198 fiy1 = _mm_setzero_pd();
199 fiz1 = _mm_setzero_pd();
200 fix2 = _mm_setzero_pd();
201 fiy2 = _mm_setzero_pd();
202 fiz2 = _mm_setzero_pd();
203 fix3 = _mm_setzero_pd();
204 fiy3 = _mm_setzero_pd();
205 fiz3 = _mm_setzero_pd();
207 /* Reset potential sums */
208 velecsum = _mm_setzero_pd();
209 vvdwsum = _mm_setzero_pd();
211 /* Start inner kernel loop */
212 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
215 /* Get j neighbor index, and coordinate index */
218 j_coord_offsetA = DIM*jnrA;
219 j_coord_offsetB = DIM*jnrB;
221 /* load j atom coordinates */
222 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
223 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
224 &jy2,&jz2,&jx3,&jy3,&jz3);
226 /* Calculate displacement vector */
227 dx00 = _mm_sub_pd(ix0,jx0);
228 dy00 = _mm_sub_pd(iy0,jy0);
229 dz00 = _mm_sub_pd(iz0,jz0);
230 dx11 = _mm_sub_pd(ix1,jx1);
231 dy11 = _mm_sub_pd(iy1,jy1);
232 dz11 = _mm_sub_pd(iz1,jz1);
233 dx12 = _mm_sub_pd(ix1,jx2);
234 dy12 = _mm_sub_pd(iy1,jy2);
235 dz12 = _mm_sub_pd(iz1,jz2);
236 dx13 = _mm_sub_pd(ix1,jx3);
237 dy13 = _mm_sub_pd(iy1,jy3);
238 dz13 = _mm_sub_pd(iz1,jz3);
239 dx21 = _mm_sub_pd(ix2,jx1);
240 dy21 = _mm_sub_pd(iy2,jy1);
241 dz21 = _mm_sub_pd(iz2,jz1);
242 dx22 = _mm_sub_pd(ix2,jx2);
243 dy22 = _mm_sub_pd(iy2,jy2);
244 dz22 = _mm_sub_pd(iz2,jz2);
245 dx23 = _mm_sub_pd(ix2,jx3);
246 dy23 = _mm_sub_pd(iy2,jy3);
247 dz23 = _mm_sub_pd(iz2,jz3);
248 dx31 = _mm_sub_pd(ix3,jx1);
249 dy31 = _mm_sub_pd(iy3,jy1);
250 dz31 = _mm_sub_pd(iz3,jz1);
251 dx32 = _mm_sub_pd(ix3,jx2);
252 dy32 = _mm_sub_pd(iy3,jy2);
253 dz32 = _mm_sub_pd(iz3,jz2);
254 dx33 = _mm_sub_pd(ix3,jx3);
255 dy33 = _mm_sub_pd(iy3,jy3);
256 dz33 = _mm_sub_pd(iz3,jz3);
258 /* Calculate squared distance and things based on it */
259 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
260 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
261 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
262 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
263 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
264 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
265 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
266 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
267 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
268 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
270 rinv11 = gmx_mm_invsqrt_pd(rsq11);
271 rinv12 = gmx_mm_invsqrt_pd(rsq12);
272 rinv13 = gmx_mm_invsqrt_pd(rsq13);
273 rinv21 = gmx_mm_invsqrt_pd(rsq21);
274 rinv22 = gmx_mm_invsqrt_pd(rsq22);
275 rinv23 = gmx_mm_invsqrt_pd(rsq23);
276 rinv31 = gmx_mm_invsqrt_pd(rsq31);
277 rinv32 = gmx_mm_invsqrt_pd(rsq32);
278 rinv33 = gmx_mm_invsqrt_pd(rsq33);
280 rinvsq00 = gmx_mm_inv_pd(rsq00);
281 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
282 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
283 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
284 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
285 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
286 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
287 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
288 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
289 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
291 fjx0 = _mm_setzero_pd();
292 fjy0 = _mm_setzero_pd();
293 fjz0 = _mm_setzero_pd();
294 fjx1 = _mm_setzero_pd();
295 fjy1 = _mm_setzero_pd();
296 fjz1 = _mm_setzero_pd();
297 fjx2 = _mm_setzero_pd();
298 fjy2 = _mm_setzero_pd();
299 fjz2 = _mm_setzero_pd();
300 fjx3 = _mm_setzero_pd();
301 fjy3 = _mm_setzero_pd();
302 fjz3 = _mm_setzero_pd();
304 /**************************
305 * CALCULATE INTERACTIONS *
306 **************************/
308 /* LENNARD-JONES DISPERSION/REPULSION */
310 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
311 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
312 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
313 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
314 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
316 /* Update potential sum for this i atom from the interaction with this j atom. */
317 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
321 /* Update vectorial force */
322 fix0 = _mm_macc_pd(dx00,fscal,fix0);
323 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
324 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
326 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
327 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
328 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
330 /**************************
331 * CALCULATE INTERACTIONS *
332 **************************/
334 r11 = _mm_mul_pd(rsq11,rinv11);
336 /* EWALD ELECTROSTATICS */
338 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
339 ewrt = _mm_mul_pd(r11,ewtabscale);
340 ewitab = _mm_cvttpd_epi32(ewrt);
342 eweps = _mm_frcz_pd(ewrt);
344 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
346 twoeweps = _mm_add_pd(eweps,eweps);
347 ewitab = _mm_slli_epi32(ewitab,2);
348 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
349 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
350 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
351 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
352 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
353 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
354 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
355 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
356 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
357 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
359 /* Update potential sum for this i atom from the interaction with this j atom. */
360 velecsum = _mm_add_pd(velecsum,velec);
364 /* Update vectorial force */
365 fix1 = _mm_macc_pd(dx11,fscal,fix1);
366 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
367 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
369 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
370 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
371 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
373 /**************************
374 * CALCULATE INTERACTIONS *
375 **************************/
377 r12 = _mm_mul_pd(rsq12,rinv12);
379 /* EWALD ELECTROSTATICS */
381 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
382 ewrt = _mm_mul_pd(r12,ewtabscale);
383 ewitab = _mm_cvttpd_epi32(ewrt);
385 eweps = _mm_frcz_pd(ewrt);
387 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
389 twoeweps = _mm_add_pd(eweps,eweps);
390 ewitab = _mm_slli_epi32(ewitab,2);
391 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
392 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
393 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
394 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
395 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
396 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
397 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
398 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
399 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
400 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
402 /* Update potential sum for this i atom from the interaction with this j atom. */
403 velecsum = _mm_add_pd(velecsum,velec);
407 /* Update vectorial force */
408 fix1 = _mm_macc_pd(dx12,fscal,fix1);
409 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
410 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
412 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
413 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
414 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
416 /**************************
417 * CALCULATE INTERACTIONS *
418 **************************/
420 r13 = _mm_mul_pd(rsq13,rinv13);
422 /* EWALD ELECTROSTATICS */
424 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
425 ewrt = _mm_mul_pd(r13,ewtabscale);
426 ewitab = _mm_cvttpd_epi32(ewrt);
428 eweps = _mm_frcz_pd(ewrt);
430 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
432 twoeweps = _mm_add_pd(eweps,eweps);
433 ewitab = _mm_slli_epi32(ewitab,2);
434 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
435 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
436 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
437 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
438 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
439 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
440 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
441 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
442 velec = _mm_mul_pd(qq13,_mm_sub_pd(rinv13,velec));
443 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
445 /* Update potential sum for this i atom from the interaction with this j atom. */
446 velecsum = _mm_add_pd(velecsum,velec);
450 /* Update vectorial force */
451 fix1 = _mm_macc_pd(dx13,fscal,fix1);
452 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
453 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
455 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
456 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
457 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
459 /**************************
460 * CALCULATE INTERACTIONS *
461 **************************/
463 r21 = _mm_mul_pd(rsq21,rinv21);
465 /* EWALD ELECTROSTATICS */
467 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
468 ewrt = _mm_mul_pd(r21,ewtabscale);
469 ewitab = _mm_cvttpd_epi32(ewrt);
471 eweps = _mm_frcz_pd(ewrt);
473 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
475 twoeweps = _mm_add_pd(eweps,eweps);
476 ewitab = _mm_slli_epi32(ewitab,2);
477 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
478 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
479 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
480 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
481 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
482 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
483 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
484 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
485 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
486 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
488 /* Update potential sum for this i atom from the interaction with this j atom. */
489 velecsum = _mm_add_pd(velecsum,velec);
493 /* Update vectorial force */
494 fix2 = _mm_macc_pd(dx21,fscal,fix2);
495 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
496 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
498 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
499 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
500 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
502 /**************************
503 * CALCULATE INTERACTIONS *
504 **************************/
506 r22 = _mm_mul_pd(rsq22,rinv22);
508 /* EWALD ELECTROSTATICS */
510 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
511 ewrt = _mm_mul_pd(r22,ewtabscale);
512 ewitab = _mm_cvttpd_epi32(ewrt);
514 eweps = _mm_frcz_pd(ewrt);
516 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
518 twoeweps = _mm_add_pd(eweps,eweps);
519 ewitab = _mm_slli_epi32(ewitab,2);
520 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
521 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
522 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
523 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
524 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
525 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
526 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
527 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
528 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
529 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
531 /* Update potential sum for this i atom from the interaction with this j atom. */
532 velecsum = _mm_add_pd(velecsum,velec);
536 /* Update vectorial force */
537 fix2 = _mm_macc_pd(dx22,fscal,fix2);
538 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
539 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
541 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
542 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
543 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
545 /**************************
546 * CALCULATE INTERACTIONS *
547 **************************/
549 r23 = _mm_mul_pd(rsq23,rinv23);
551 /* EWALD ELECTROSTATICS */
553 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
554 ewrt = _mm_mul_pd(r23,ewtabscale);
555 ewitab = _mm_cvttpd_epi32(ewrt);
557 eweps = _mm_frcz_pd(ewrt);
559 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
561 twoeweps = _mm_add_pd(eweps,eweps);
562 ewitab = _mm_slli_epi32(ewitab,2);
563 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
564 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
565 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
566 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
567 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
568 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
569 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
570 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
571 velec = _mm_mul_pd(qq23,_mm_sub_pd(rinv23,velec));
572 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
574 /* Update potential sum for this i atom from the interaction with this j atom. */
575 velecsum = _mm_add_pd(velecsum,velec);
579 /* Update vectorial force */
580 fix2 = _mm_macc_pd(dx23,fscal,fix2);
581 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
582 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
584 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
585 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
586 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
588 /**************************
589 * CALCULATE INTERACTIONS *
590 **************************/
592 r31 = _mm_mul_pd(rsq31,rinv31);
594 /* EWALD ELECTROSTATICS */
596 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
597 ewrt = _mm_mul_pd(r31,ewtabscale);
598 ewitab = _mm_cvttpd_epi32(ewrt);
600 eweps = _mm_frcz_pd(ewrt);
602 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
604 twoeweps = _mm_add_pd(eweps,eweps);
605 ewitab = _mm_slli_epi32(ewitab,2);
606 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
607 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
608 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
609 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
610 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
611 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
612 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
613 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
614 velec = _mm_mul_pd(qq31,_mm_sub_pd(rinv31,velec));
615 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
617 /* Update potential sum for this i atom from the interaction with this j atom. */
618 velecsum = _mm_add_pd(velecsum,velec);
622 /* Update vectorial force */
623 fix3 = _mm_macc_pd(dx31,fscal,fix3);
624 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
625 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
627 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
628 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
629 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
631 /**************************
632 * CALCULATE INTERACTIONS *
633 **************************/
635 r32 = _mm_mul_pd(rsq32,rinv32);
637 /* EWALD ELECTROSTATICS */
639 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
640 ewrt = _mm_mul_pd(r32,ewtabscale);
641 ewitab = _mm_cvttpd_epi32(ewrt);
643 eweps = _mm_frcz_pd(ewrt);
645 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
647 twoeweps = _mm_add_pd(eweps,eweps);
648 ewitab = _mm_slli_epi32(ewitab,2);
649 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
650 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
651 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
652 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
653 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
654 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
655 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
656 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
657 velec = _mm_mul_pd(qq32,_mm_sub_pd(rinv32,velec));
658 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
660 /* Update potential sum for this i atom from the interaction with this j atom. */
661 velecsum = _mm_add_pd(velecsum,velec);
665 /* Update vectorial force */
666 fix3 = _mm_macc_pd(dx32,fscal,fix3);
667 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
668 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
670 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
671 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
672 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
674 /**************************
675 * CALCULATE INTERACTIONS *
676 **************************/
678 r33 = _mm_mul_pd(rsq33,rinv33);
680 /* EWALD ELECTROSTATICS */
682 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
683 ewrt = _mm_mul_pd(r33,ewtabscale);
684 ewitab = _mm_cvttpd_epi32(ewrt);
686 eweps = _mm_frcz_pd(ewrt);
688 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
690 twoeweps = _mm_add_pd(eweps,eweps);
691 ewitab = _mm_slli_epi32(ewitab,2);
692 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
693 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
694 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
695 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
696 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
697 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
698 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
699 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
700 velec = _mm_mul_pd(qq33,_mm_sub_pd(rinv33,velec));
701 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
703 /* Update potential sum for this i atom from the interaction with this j atom. */
704 velecsum = _mm_add_pd(velecsum,velec);
708 /* Update vectorial force */
709 fix3 = _mm_macc_pd(dx33,fscal,fix3);
710 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
711 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
713 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
714 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
715 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
717 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);
719 /* Inner loop uses 434 flops */
726 j_coord_offsetA = DIM*jnrA;
728 /* load j atom coordinates */
729 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
730 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
731 &jy2,&jz2,&jx3,&jy3,&jz3);
733 /* Calculate displacement vector */
734 dx00 = _mm_sub_pd(ix0,jx0);
735 dy00 = _mm_sub_pd(iy0,jy0);
736 dz00 = _mm_sub_pd(iz0,jz0);
737 dx11 = _mm_sub_pd(ix1,jx1);
738 dy11 = _mm_sub_pd(iy1,jy1);
739 dz11 = _mm_sub_pd(iz1,jz1);
740 dx12 = _mm_sub_pd(ix1,jx2);
741 dy12 = _mm_sub_pd(iy1,jy2);
742 dz12 = _mm_sub_pd(iz1,jz2);
743 dx13 = _mm_sub_pd(ix1,jx3);
744 dy13 = _mm_sub_pd(iy1,jy3);
745 dz13 = _mm_sub_pd(iz1,jz3);
746 dx21 = _mm_sub_pd(ix2,jx1);
747 dy21 = _mm_sub_pd(iy2,jy1);
748 dz21 = _mm_sub_pd(iz2,jz1);
749 dx22 = _mm_sub_pd(ix2,jx2);
750 dy22 = _mm_sub_pd(iy2,jy2);
751 dz22 = _mm_sub_pd(iz2,jz2);
752 dx23 = _mm_sub_pd(ix2,jx3);
753 dy23 = _mm_sub_pd(iy2,jy3);
754 dz23 = _mm_sub_pd(iz2,jz3);
755 dx31 = _mm_sub_pd(ix3,jx1);
756 dy31 = _mm_sub_pd(iy3,jy1);
757 dz31 = _mm_sub_pd(iz3,jz1);
758 dx32 = _mm_sub_pd(ix3,jx2);
759 dy32 = _mm_sub_pd(iy3,jy2);
760 dz32 = _mm_sub_pd(iz3,jz2);
761 dx33 = _mm_sub_pd(ix3,jx3);
762 dy33 = _mm_sub_pd(iy3,jy3);
763 dz33 = _mm_sub_pd(iz3,jz3);
765 /* Calculate squared distance and things based on it */
766 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
767 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
768 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
769 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
770 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
771 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
772 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
773 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
774 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
775 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
777 rinv11 = gmx_mm_invsqrt_pd(rsq11);
778 rinv12 = gmx_mm_invsqrt_pd(rsq12);
779 rinv13 = gmx_mm_invsqrt_pd(rsq13);
780 rinv21 = gmx_mm_invsqrt_pd(rsq21);
781 rinv22 = gmx_mm_invsqrt_pd(rsq22);
782 rinv23 = gmx_mm_invsqrt_pd(rsq23);
783 rinv31 = gmx_mm_invsqrt_pd(rsq31);
784 rinv32 = gmx_mm_invsqrt_pd(rsq32);
785 rinv33 = gmx_mm_invsqrt_pd(rsq33);
787 rinvsq00 = gmx_mm_inv_pd(rsq00);
788 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
789 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
790 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
791 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
792 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
793 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
794 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
795 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
796 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
798 fjx0 = _mm_setzero_pd();
799 fjy0 = _mm_setzero_pd();
800 fjz0 = _mm_setzero_pd();
801 fjx1 = _mm_setzero_pd();
802 fjy1 = _mm_setzero_pd();
803 fjz1 = _mm_setzero_pd();
804 fjx2 = _mm_setzero_pd();
805 fjy2 = _mm_setzero_pd();
806 fjz2 = _mm_setzero_pd();
807 fjx3 = _mm_setzero_pd();
808 fjy3 = _mm_setzero_pd();
809 fjz3 = _mm_setzero_pd();
811 /**************************
812 * CALCULATE INTERACTIONS *
813 **************************/
815 /* LENNARD-JONES DISPERSION/REPULSION */
817 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
818 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
819 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
820 vvdw = _mm_msub_pd( vvdw12,one_twelfth, _mm_mul_pd(vvdw6,one_sixth) );
821 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
823 /* Update potential sum for this i atom from the interaction with this j atom. */
824 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
825 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
829 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
831 /* Update vectorial force */
832 fix0 = _mm_macc_pd(dx00,fscal,fix0);
833 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
834 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
836 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
837 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
838 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
840 /**************************
841 * CALCULATE INTERACTIONS *
842 **************************/
844 r11 = _mm_mul_pd(rsq11,rinv11);
846 /* EWALD ELECTROSTATICS */
848 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
849 ewrt = _mm_mul_pd(r11,ewtabscale);
850 ewitab = _mm_cvttpd_epi32(ewrt);
852 eweps = _mm_frcz_pd(ewrt);
854 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
856 twoeweps = _mm_add_pd(eweps,eweps);
857 ewitab = _mm_slli_epi32(ewitab,2);
858 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
859 ewtabD = _mm_setzero_pd();
860 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
861 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
862 ewtabFn = _mm_setzero_pd();
863 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
864 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
865 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
866 velec = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
867 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
869 /* Update potential sum for this i atom from the interaction with this j atom. */
870 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
871 velecsum = _mm_add_pd(velecsum,velec);
875 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
877 /* Update vectorial force */
878 fix1 = _mm_macc_pd(dx11,fscal,fix1);
879 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
880 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
882 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
883 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
884 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
886 /**************************
887 * CALCULATE INTERACTIONS *
888 **************************/
890 r12 = _mm_mul_pd(rsq12,rinv12);
892 /* EWALD ELECTROSTATICS */
894 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
895 ewrt = _mm_mul_pd(r12,ewtabscale);
896 ewitab = _mm_cvttpd_epi32(ewrt);
898 eweps = _mm_frcz_pd(ewrt);
900 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
902 twoeweps = _mm_add_pd(eweps,eweps);
903 ewitab = _mm_slli_epi32(ewitab,2);
904 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
905 ewtabD = _mm_setzero_pd();
906 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
907 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
908 ewtabFn = _mm_setzero_pd();
909 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
910 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
911 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
912 velec = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
913 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
915 /* Update potential sum for this i atom from the interaction with this j atom. */
916 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
917 velecsum = _mm_add_pd(velecsum,velec);
921 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
923 /* Update vectorial force */
924 fix1 = _mm_macc_pd(dx12,fscal,fix1);
925 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
926 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
928 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
929 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
930 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
932 /**************************
933 * CALCULATE INTERACTIONS *
934 **************************/
936 r13 = _mm_mul_pd(rsq13,rinv13);
938 /* EWALD ELECTROSTATICS */
940 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
941 ewrt = _mm_mul_pd(r13,ewtabscale);
942 ewitab = _mm_cvttpd_epi32(ewrt);
944 eweps = _mm_frcz_pd(ewrt);
946 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
948 twoeweps = _mm_add_pd(eweps,eweps);
949 ewitab = _mm_slli_epi32(ewitab,2);
950 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
951 ewtabD = _mm_setzero_pd();
952 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
953 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
954 ewtabFn = _mm_setzero_pd();
955 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
956 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
957 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
958 velec = _mm_mul_pd(qq13,_mm_sub_pd(rinv13,velec));
959 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
961 /* Update potential sum for this i atom from the interaction with this j atom. */
962 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
963 velecsum = _mm_add_pd(velecsum,velec);
967 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
969 /* Update vectorial force */
970 fix1 = _mm_macc_pd(dx13,fscal,fix1);
971 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
972 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
974 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
975 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
976 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
978 /**************************
979 * CALCULATE INTERACTIONS *
980 **************************/
982 r21 = _mm_mul_pd(rsq21,rinv21);
984 /* EWALD ELECTROSTATICS */
986 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
987 ewrt = _mm_mul_pd(r21,ewtabscale);
988 ewitab = _mm_cvttpd_epi32(ewrt);
990 eweps = _mm_frcz_pd(ewrt);
992 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
994 twoeweps = _mm_add_pd(eweps,eweps);
995 ewitab = _mm_slli_epi32(ewitab,2);
996 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
997 ewtabD = _mm_setzero_pd();
998 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
999 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1000 ewtabFn = _mm_setzero_pd();
1001 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1002 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1003 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1004 velec = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
1005 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1007 /* Update potential sum for this i atom from the interaction with this j atom. */
1008 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1009 velecsum = _mm_add_pd(velecsum,velec);
1013 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1015 /* Update vectorial force */
1016 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1017 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1018 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1020 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1021 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1022 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1024 /**************************
1025 * CALCULATE INTERACTIONS *
1026 **************************/
1028 r22 = _mm_mul_pd(rsq22,rinv22);
1030 /* EWALD ELECTROSTATICS */
1032 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1033 ewrt = _mm_mul_pd(r22,ewtabscale);
1034 ewitab = _mm_cvttpd_epi32(ewrt);
1036 eweps = _mm_frcz_pd(ewrt);
1038 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1040 twoeweps = _mm_add_pd(eweps,eweps);
1041 ewitab = _mm_slli_epi32(ewitab,2);
1042 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1043 ewtabD = _mm_setzero_pd();
1044 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1045 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1046 ewtabFn = _mm_setzero_pd();
1047 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1048 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1049 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1050 velec = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
1051 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1053 /* Update potential sum for this i atom from the interaction with this j atom. */
1054 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1055 velecsum = _mm_add_pd(velecsum,velec);
1059 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1061 /* Update vectorial force */
1062 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1063 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1064 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1066 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1067 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1068 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1070 /**************************
1071 * CALCULATE INTERACTIONS *
1072 **************************/
1074 r23 = _mm_mul_pd(rsq23,rinv23);
1076 /* EWALD ELECTROSTATICS */
1078 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1079 ewrt = _mm_mul_pd(r23,ewtabscale);
1080 ewitab = _mm_cvttpd_epi32(ewrt);
1082 eweps = _mm_frcz_pd(ewrt);
1084 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1086 twoeweps = _mm_add_pd(eweps,eweps);
1087 ewitab = _mm_slli_epi32(ewitab,2);
1088 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1089 ewtabD = _mm_setzero_pd();
1090 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1091 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1092 ewtabFn = _mm_setzero_pd();
1093 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1094 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1095 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1096 velec = _mm_mul_pd(qq23,_mm_sub_pd(rinv23,velec));
1097 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1099 /* Update potential sum for this i atom from the interaction with this j atom. */
1100 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1101 velecsum = _mm_add_pd(velecsum,velec);
1105 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1107 /* Update vectorial force */
1108 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1109 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1110 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1112 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1113 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1114 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1116 /**************************
1117 * CALCULATE INTERACTIONS *
1118 **************************/
1120 r31 = _mm_mul_pd(rsq31,rinv31);
1122 /* EWALD ELECTROSTATICS */
1124 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1125 ewrt = _mm_mul_pd(r31,ewtabscale);
1126 ewitab = _mm_cvttpd_epi32(ewrt);
1128 eweps = _mm_frcz_pd(ewrt);
1130 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1132 twoeweps = _mm_add_pd(eweps,eweps);
1133 ewitab = _mm_slli_epi32(ewitab,2);
1134 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1135 ewtabD = _mm_setzero_pd();
1136 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1137 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1138 ewtabFn = _mm_setzero_pd();
1139 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1140 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1141 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1142 velec = _mm_mul_pd(qq31,_mm_sub_pd(rinv31,velec));
1143 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1145 /* Update potential sum for this i atom from the interaction with this j atom. */
1146 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1147 velecsum = _mm_add_pd(velecsum,velec);
1151 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1153 /* Update vectorial force */
1154 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1155 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1156 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1158 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1159 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1160 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1162 /**************************
1163 * CALCULATE INTERACTIONS *
1164 **************************/
1166 r32 = _mm_mul_pd(rsq32,rinv32);
1168 /* EWALD ELECTROSTATICS */
1170 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1171 ewrt = _mm_mul_pd(r32,ewtabscale);
1172 ewitab = _mm_cvttpd_epi32(ewrt);
1174 eweps = _mm_frcz_pd(ewrt);
1176 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1178 twoeweps = _mm_add_pd(eweps,eweps);
1179 ewitab = _mm_slli_epi32(ewitab,2);
1180 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1181 ewtabD = _mm_setzero_pd();
1182 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1183 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1184 ewtabFn = _mm_setzero_pd();
1185 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1186 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1187 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1188 velec = _mm_mul_pd(qq32,_mm_sub_pd(rinv32,velec));
1189 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1191 /* Update potential sum for this i atom from the interaction with this j atom. */
1192 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1193 velecsum = _mm_add_pd(velecsum,velec);
1197 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1199 /* Update vectorial force */
1200 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1201 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1202 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1204 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1205 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1206 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1208 /**************************
1209 * CALCULATE INTERACTIONS *
1210 **************************/
1212 r33 = _mm_mul_pd(rsq33,rinv33);
1214 /* EWALD ELECTROSTATICS */
1216 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1217 ewrt = _mm_mul_pd(r33,ewtabscale);
1218 ewitab = _mm_cvttpd_epi32(ewrt);
1220 eweps = _mm_frcz_pd(ewrt);
1222 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1224 twoeweps = _mm_add_pd(eweps,eweps);
1225 ewitab = _mm_slli_epi32(ewitab,2);
1226 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1227 ewtabD = _mm_setzero_pd();
1228 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1229 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
1230 ewtabFn = _mm_setzero_pd();
1231 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1232 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
1233 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
1234 velec = _mm_mul_pd(qq33,_mm_sub_pd(rinv33,velec));
1235 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1237 /* Update potential sum for this i atom from the interaction with this j atom. */
1238 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1239 velecsum = _mm_add_pd(velecsum,velec);
1243 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1245 /* Update vectorial force */
1246 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1247 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1248 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1250 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1251 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1252 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1254 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1256 /* Inner loop uses 434 flops */
1259 /* End of innermost loop */
1261 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1262 f+i_coord_offset,fshift+i_shift_offset);
1265 /* Update potential energies */
1266 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1267 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1269 /* Increment number of inner iterations */
1270 inneriter += j_index_end - j_index_start;
1272 /* Outer loop uses 26 flops */
1275 /* Increment number of outer iterations */
1278 /* Update outer/inner flops */
1280 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*434);
1283 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4W4_F_avx_128_fma_double
1284 * Electrostatics interaction: Ewald
1285 * VdW interaction: LennardJones
1286 * Geometry: Water4-Water4
1287 * Calculate force/pot: Force
1290 nb_kernel_ElecEw_VdwLJ_GeomW4W4_F_avx_128_fma_double
1291 (t_nblist * gmx_restrict nlist,
1292 rvec * gmx_restrict xx,
1293 rvec * gmx_restrict ff,
1294 t_forcerec * gmx_restrict fr,
1295 t_mdatoms * gmx_restrict mdatoms,
1296 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1297 t_nrnb * gmx_restrict nrnb)
1299 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1300 * just 0 for non-waters.
1301 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1302 * jnr indices corresponding to data put in the four positions in the SIMD register.
1304 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1305 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1307 int j_coord_offsetA,j_coord_offsetB;
1308 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1309 real rcutoff_scalar;
1310 real *shiftvec,*fshift,*x,*f;
1311 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1313 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1315 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1317 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1319 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1320 int vdwjidx0A,vdwjidx0B;
1321 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1322 int vdwjidx1A,vdwjidx1B;
1323 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1324 int vdwjidx2A,vdwjidx2B;
1325 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1326 int vdwjidx3A,vdwjidx3B;
1327 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1328 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1329 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1330 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1331 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1332 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1333 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1334 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1335 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1336 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1337 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1338 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1341 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1344 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1345 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1347 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1349 __m128d dummy_mask,cutoff_mask;
1350 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1351 __m128d one = _mm_set1_pd(1.0);
1352 __m128d two = _mm_set1_pd(2.0);
1358 jindex = nlist->jindex;
1360 shiftidx = nlist->shift;
1362 shiftvec = fr->shift_vec[0];
1363 fshift = fr->fshift[0];
1364 facel = _mm_set1_pd(fr->epsfac);
1365 charge = mdatoms->chargeA;
1366 nvdwtype = fr->ntype;
1367 vdwparam = fr->nbfp;
1368 vdwtype = mdatoms->typeA;
1370 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
1371 ewtab = fr->ic->tabq_coul_F;
1372 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
1373 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1375 /* Setup water-specific parameters */
1376 inr = nlist->iinr[0];
1377 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1378 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1379 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1380 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1382 jq1 = _mm_set1_pd(charge[inr+1]);
1383 jq2 = _mm_set1_pd(charge[inr+2]);
1384 jq3 = _mm_set1_pd(charge[inr+3]);
1385 vdwjidx0A = 2*vdwtype[inr+0];
1386 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1387 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1388 qq11 = _mm_mul_pd(iq1,jq1);
1389 qq12 = _mm_mul_pd(iq1,jq2);
1390 qq13 = _mm_mul_pd(iq1,jq3);
1391 qq21 = _mm_mul_pd(iq2,jq1);
1392 qq22 = _mm_mul_pd(iq2,jq2);
1393 qq23 = _mm_mul_pd(iq2,jq3);
1394 qq31 = _mm_mul_pd(iq3,jq1);
1395 qq32 = _mm_mul_pd(iq3,jq2);
1396 qq33 = _mm_mul_pd(iq3,jq3);
1398 /* Avoid stupid compiler warnings */
1400 j_coord_offsetA = 0;
1401 j_coord_offsetB = 0;
1406 /* Start outer loop over neighborlists */
1407 for(iidx=0; iidx<nri; iidx++)
1409 /* Load shift vector for this list */
1410 i_shift_offset = DIM*shiftidx[iidx];
1412 /* Load limits for loop over neighbors */
1413 j_index_start = jindex[iidx];
1414 j_index_end = jindex[iidx+1];
1416 /* Get outer coordinate index */
1418 i_coord_offset = DIM*inr;
1420 /* Load i particle coords and add shift vector */
1421 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1422 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1424 fix0 = _mm_setzero_pd();
1425 fiy0 = _mm_setzero_pd();
1426 fiz0 = _mm_setzero_pd();
1427 fix1 = _mm_setzero_pd();
1428 fiy1 = _mm_setzero_pd();
1429 fiz1 = _mm_setzero_pd();
1430 fix2 = _mm_setzero_pd();
1431 fiy2 = _mm_setzero_pd();
1432 fiz2 = _mm_setzero_pd();
1433 fix3 = _mm_setzero_pd();
1434 fiy3 = _mm_setzero_pd();
1435 fiz3 = _mm_setzero_pd();
1437 /* Start inner kernel loop */
1438 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1441 /* Get j neighbor index, and coordinate index */
1443 jnrB = jjnr[jidx+1];
1444 j_coord_offsetA = DIM*jnrA;
1445 j_coord_offsetB = DIM*jnrB;
1447 /* load j atom coordinates */
1448 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1449 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1450 &jy2,&jz2,&jx3,&jy3,&jz3);
1452 /* Calculate displacement vector */
1453 dx00 = _mm_sub_pd(ix0,jx0);
1454 dy00 = _mm_sub_pd(iy0,jy0);
1455 dz00 = _mm_sub_pd(iz0,jz0);
1456 dx11 = _mm_sub_pd(ix1,jx1);
1457 dy11 = _mm_sub_pd(iy1,jy1);
1458 dz11 = _mm_sub_pd(iz1,jz1);
1459 dx12 = _mm_sub_pd(ix1,jx2);
1460 dy12 = _mm_sub_pd(iy1,jy2);
1461 dz12 = _mm_sub_pd(iz1,jz2);
1462 dx13 = _mm_sub_pd(ix1,jx3);
1463 dy13 = _mm_sub_pd(iy1,jy3);
1464 dz13 = _mm_sub_pd(iz1,jz3);
1465 dx21 = _mm_sub_pd(ix2,jx1);
1466 dy21 = _mm_sub_pd(iy2,jy1);
1467 dz21 = _mm_sub_pd(iz2,jz1);
1468 dx22 = _mm_sub_pd(ix2,jx2);
1469 dy22 = _mm_sub_pd(iy2,jy2);
1470 dz22 = _mm_sub_pd(iz2,jz2);
1471 dx23 = _mm_sub_pd(ix2,jx3);
1472 dy23 = _mm_sub_pd(iy2,jy3);
1473 dz23 = _mm_sub_pd(iz2,jz3);
1474 dx31 = _mm_sub_pd(ix3,jx1);
1475 dy31 = _mm_sub_pd(iy3,jy1);
1476 dz31 = _mm_sub_pd(iz3,jz1);
1477 dx32 = _mm_sub_pd(ix3,jx2);
1478 dy32 = _mm_sub_pd(iy3,jy2);
1479 dz32 = _mm_sub_pd(iz3,jz2);
1480 dx33 = _mm_sub_pd(ix3,jx3);
1481 dy33 = _mm_sub_pd(iy3,jy3);
1482 dz33 = _mm_sub_pd(iz3,jz3);
1484 /* Calculate squared distance and things based on it */
1485 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1486 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1487 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1488 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1489 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1490 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1491 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1492 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1493 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1494 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1496 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1497 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1498 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1499 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1500 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1501 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1502 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1503 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1504 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1506 rinvsq00 = gmx_mm_inv_pd(rsq00);
1507 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1508 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1509 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1510 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1511 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1512 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1513 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1514 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1515 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1517 fjx0 = _mm_setzero_pd();
1518 fjy0 = _mm_setzero_pd();
1519 fjz0 = _mm_setzero_pd();
1520 fjx1 = _mm_setzero_pd();
1521 fjy1 = _mm_setzero_pd();
1522 fjz1 = _mm_setzero_pd();
1523 fjx2 = _mm_setzero_pd();
1524 fjy2 = _mm_setzero_pd();
1525 fjz2 = _mm_setzero_pd();
1526 fjx3 = _mm_setzero_pd();
1527 fjy3 = _mm_setzero_pd();
1528 fjz3 = _mm_setzero_pd();
1530 /**************************
1531 * CALCULATE INTERACTIONS *
1532 **************************/
1534 /* LENNARD-JONES DISPERSION/REPULSION */
1536 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1537 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1541 /* Update vectorial force */
1542 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1543 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1544 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1546 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1547 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1548 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1550 /**************************
1551 * CALCULATE INTERACTIONS *
1552 **************************/
1554 r11 = _mm_mul_pd(rsq11,rinv11);
1556 /* EWALD ELECTROSTATICS */
1558 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1559 ewrt = _mm_mul_pd(r11,ewtabscale);
1560 ewitab = _mm_cvttpd_epi32(ewrt);
1562 eweps = _mm_frcz_pd(ewrt);
1564 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1566 twoeweps = _mm_add_pd(eweps,eweps);
1567 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1569 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1570 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1574 /* Update vectorial force */
1575 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1576 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1577 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1579 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1580 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1581 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1583 /**************************
1584 * CALCULATE INTERACTIONS *
1585 **************************/
1587 r12 = _mm_mul_pd(rsq12,rinv12);
1589 /* EWALD ELECTROSTATICS */
1591 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1592 ewrt = _mm_mul_pd(r12,ewtabscale);
1593 ewitab = _mm_cvttpd_epi32(ewrt);
1595 eweps = _mm_frcz_pd(ewrt);
1597 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1599 twoeweps = _mm_add_pd(eweps,eweps);
1600 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1602 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1603 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1607 /* Update vectorial force */
1608 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1609 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1610 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1612 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1613 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1614 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1616 /**************************
1617 * CALCULATE INTERACTIONS *
1618 **************************/
1620 r13 = _mm_mul_pd(rsq13,rinv13);
1622 /* EWALD ELECTROSTATICS */
1624 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1625 ewrt = _mm_mul_pd(r13,ewtabscale);
1626 ewitab = _mm_cvttpd_epi32(ewrt);
1628 eweps = _mm_frcz_pd(ewrt);
1630 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1632 twoeweps = _mm_add_pd(eweps,eweps);
1633 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1635 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1636 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1640 /* Update vectorial force */
1641 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1642 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1643 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1645 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1646 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1647 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1649 /**************************
1650 * CALCULATE INTERACTIONS *
1651 **************************/
1653 r21 = _mm_mul_pd(rsq21,rinv21);
1655 /* EWALD ELECTROSTATICS */
1657 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1658 ewrt = _mm_mul_pd(r21,ewtabscale);
1659 ewitab = _mm_cvttpd_epi32(ewrt);
1661 eweps = _mm_frcz_pd(ewrt);
1663 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1665 twoeweps = _mm_add_pd(eweps,eweps);
1666 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1668 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1669 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1673 /* Update vectorial force */
1674 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1675 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1676 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1678 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1679 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1680 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1682 /**************************
1683 * CALCULATE INTERACTIONS *
1684 **************************/
1686 r22 = _mm_mul_pd(rsq22,rinv22);
1688 /* EWALD ELECTROSTATICS */
1690 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1691 ewrt = _mm_mul_pd(r22,ewtabscale);
1692 ewitab = _mm_cvttpd_epi32(ewrt);
1694 eweps = _mm_frcz_pd(ewrt);
1696 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1698 twoeweps = _mm_add_pd(eweps,eweps);
1699 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1701 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1702 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1706 /* Update vectorial force */
1707 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1708 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1709 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1711 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1712 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1713 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1715 /**************************
1716 * CALCULATE INTERACTIONS *
1717 **************************/
1719 r23 = _mm_mul_pd(rsq23,rinv23);
1721 /* EWALD ELECTROSTATICS */
1723 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1724 ewrt = _mm_mul_pd(r23,ewtabscale);
1725 ewitab = _mm_cvttpd_epi32(ewrt);
1727 eweps = _mm_frcz_pd(ewrt);
1729 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1731 twoeweps = _mm_add_pd(eweps,eweps);
1732 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1734 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1735 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1739 /* Update vectorial force */
1740 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1741 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1742 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1744 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1745 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1746 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1748 /**************************
1749 * CALCULATE INTERACTIONS *
1750 **************************/
1752 r31 = _mm_mul_pd(rsq31,rinv31);
1754 /* EWALD ELECTROSTATICS */
1756 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1757 ewrt = _mm_mul_pd(r31,ewtabscale);
1758 ewitab = _mm_cvttpd_epi32(ewrt);
1760 eweps = _mm_frcz_pd(ewrt);
1762 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1764 twoeweps = _mm_add_pd(eweps,eweps);
1765 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1767 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1768 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1772 /* Update vectorial force */
1773 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1774 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1775 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1777 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1778 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1779 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1781 /**************************
1782 * CALCULATE INTERACTIONS *
1783 **************************/
1785 r32 = _mm_mul_pd(rsq32,rinv32);
1787 /* EWALD ELECTROSTATICS */
1789 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1790 ewrt = _mm_mul_pd(r32,ewtabscale);
1791 ewitab = _mm_cvttpd_epi32(ewrt);
1793 eweps = _mm_frcz_pd(ewrt);
1795 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1797 twoeweps = _mm_add_pd(eweps,eweps);
1798 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1800 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1801 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1805 /* Update vectorial force */
1806 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1807 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1808 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1810 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1811 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1812 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1814 /**************************
1815 * CALCULATE INTERACTIONS *
1816 **************************/
1818 r33 = _mm_mul_pd(rsq33,rinv33);
1820 /* EWALD ELECTROSTATICS */
1822 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1823 ewrt = _mm_mul_pd(r33,ewtabscale);
1824 ewitab = _mm_cvttpd_epi32(ewrt);
1826 eweps = _mm_frcz_pd(ewrt);
1828 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1830 twoeweps = _mm_add_pd(eweps,eweps);
1831 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1833 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1834 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1838 /* Update vectorial force */
1839 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1840 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1841 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1843 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1844 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1845 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1847 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);
1849 /* Inner loop uses 384 flops */
1852 if(jidx<j_index_end)
1856 j_coord_offsetA = DIM*jnrA;
1858 /* load j atom coordinates */
1859 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1860 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1861 &jy2,&jz2,&jx3,&jy3,&jz3);
1863 /* Calculate displacement vector */
1864 dx00 = _mm_sub_pd(ix0,jx0);
1865 dy00 = _mm_sub_pd(iy0,jy0);
1866 dz00 = _mm_sub_pd(iz0,jz0);
1867 dx11 = _mm_sub_pd(ix1,jx1);
1868 dy11 = _mm_sub_pd(iy1,jy1);
1869 dz11 = _mm_sub_pd(iz1,jz1);
1870 dx12 = _mm_sub_pd(ix1,jx2);
1871 dy12 = _mm_sub_pd(iy1,jy2);
1872 dz12 = _mm_sub_pd(iz1,jz2);
1873 dx13 = _mm_sub_pd(ix1,jx3);
1874 dy13 = _mm_sub_pd(iy1,jy3);
1875 dz13 = _mm_sub_pd(iz1,jz3);
1876 dx21 = _mm_sub_pd(ix2,jx1);
1877 dy21 = _mm_sub_pd(iy2,jy1);
1878 dz21 = _mm_sub_pd(iz2,jz1);
1879 dx22 = _mm_sub_pd(ix2,jx2);
1880 dy22 = _mm_sub_pd(iy2,jy2);
1881 dz22 = _mm_sub_pd(iz2,jz2);
1882 dx23 = _mm_sub_pd(ix2,jx3);
1883 dy23 = _mm_sub_pd(iy2,jy3);
1884 dz23 = _mm_sub_pd(iz2,jz3);
1885 dx31 = _mm_sub_pd(ix3,jx1);
1886 dy31 = _mm_sub_pd(iy3,jy1);
1887 dz31 = _mm_sub_pd(iz3,jz1);
1888 dx32 = _mm_sub_pd(ix3,jx2);
1889 dy32 = _mm_sub_pd(iy3,jy2);
1890 dz32 = _mm_sub_pd(iz3,jz2);
1891 dx33 = _mm_sub_pd(ix3,jx3);
1892 dy33 = _mm_sub_pd(iy3,jy3);
1893 dz33 = _mm_sub_pd(iz3,jz3);
1895 /* Calculate squared distance and things based on it */
1896 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1897 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1898 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1899 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1900 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1901 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1902 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1903 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1904 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1905 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1907 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1908 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1909 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1910 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1911 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1912 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1913 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1914 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1915 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1917 rinvsq00 = gmx_mm_inv_pd(rsq00);
1918 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1919 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1920 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1921 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1922 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1923 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1924 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1925 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1926 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1928 fjx0 = _mm_setzero_pd();
1929 fjy0 = _mm_setzero_pd();
1930 fjz0 = _mm_setzero_pd();
1931 fjx1 = _mm_setzero_pd();
1932 fjy1 = _mm_setzero_pd();
1933 fjz1 = _mm_setzero_pd();
1934 fjx2 = _mm_setzero_pd();
1935 fjy2 = _mm_setzero_pd();
1936 fjz2 = _mm_setzero_pd();
1937 fjx3 = _mm_setzero_pd();
1938 fjy3 = _mm_setzero_pd();
1939 fjz3 = _mm_setzero_pd();
1941 /**************************
1942 * CALCULATE INTERACTIONS *
1943 **************************/
1945 /* LENNARD-JONES DISPERSION/REPULSION */
1947 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1948 fvdw = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1952 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1954 /* Update vectorial force */
1955 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1956 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1957 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1959 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1960 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1961 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1963 /**************************
1964 * CALCULATE INTERACTIONS *
1965 **************************/
1967 r11 = _mm_mul_pd(rsq11,rinv11);
1969 /* EWALD ELECTROSTATICS */
1971 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1972 ewrt = _mm_mul_pd(r11,ewtabscale);
1973 ewitab = _mm_cvttpd_epi32(ewrt);
1975 eweps = _mm_frcz_pd(ewrt);
1977 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1979 twoeweps = _mm_add_pd(eweps,eweps);
1980 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1981 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1982 felec = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1986 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1988 /* Update vectorial force */
1989 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1990 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1991 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1993 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1994 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1995 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1997 /**************************
1998 * CALCULATE INTERACTIONS *
1999 **************************/
2001 r12 = _mm_mul_pd(rsq12,rinv12);
2003 /* EWALD ELECTROSTATICS */
2005 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2006 ewrt = _mm_mul_pd(r12,ewtabscale);
2007 ewitab = _mm_cvttpd_epi32(ewrt);
2009 eweps = _mm_frcz_pd(ewrt);
2011 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2013 twoeweps = _mm_add_pd(eweps,eweps);
2014 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2015 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2016 felec = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2020 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2022 /* Update vectorial force */
2023 fix1 = _mm_macc_pd(dx12,fscal,fix1);
2024 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
2025 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
2027 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
2028 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
2029 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
2031 /**************************
2032 * CALCULATE INTERACTIONS *
2033 **************************/
2035 r13 = _mm_mul_pd(rsq13,rinv13);
2037 /* EWALD ELECTROSTATICS */
2039 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2040 ewrt = _mm_mul_pd(r13,ewtabscale);
2041 ewitab = _mm_cvttpd_epi32(ewrt);
2043 eweps = _mm_frcz_pd(ewrt);
2045 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2047 twoeweps = _mm_add_pd(eweps,eweps);
2048 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2049 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2050 felec = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
2054 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2056 /* Update vectorial force */
2057 fix1 = _mm_macc_pd(dx13,fscal,fix1);
2058 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
2059 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
2061 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
2062 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
2063 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
2065 /**************************
2066 * CALCULATE INTERACTIONS *
2067 **************************/
2069 r21 = _mm_mul_pd(rsq21,rinv21);
2071 /* EWALD ELECTROSTATICS */
2073 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2074 ewrt = _mm_mul_pd(r21,ewtabscale);
2075 ewitab = _mm_cvttpd_epi32(ewrt);
2077 eweps = _mm_frcz_pd(ewrt);
2079 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2081 twoeweps = _mm_add_pd(eweps,eweps);
2082 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2083 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2084 felec = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2088 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2090 /* Update vectorial force */
2091 fix2 = _mm_macc_pd(dx21,fscal,fix2);
2092 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
2093 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
2095 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
2096 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
2097 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
2099 /**************************
2100 * CALCULATE INTERACTIONS *
2101 **************************/
2103 r22 = _mm_mul_pd(rsq22,rinv22);
2105 /* EWALD ELECTROSTATICS */
2107 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2108 ewrt = _mm_mul_pd(r22,ewtabscale);
2109 ewitab = _mm_cvttpd_epi32(ewrt);
2111 eweps = _mm_frcz_pd(ewrt);
2113 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2115 twoeweps = _mm_add_pd(eweps,eweps);
2116 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2117 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2118 felec = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2122 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2124 /* Update vectorial force */
2125 fix2 = _mm_macc_pd(dx22,fscal,fix2);
2126 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
2127 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
2129 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
2130 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
2131 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
2133 /**************************
2134 * CALCULATE INTERACTIONS *
2135 **************************/
2137 r23 = _mm_mul_pd(rsq23,rinv23);
2139 /* EWALD ELECTROSTATICS */
2141 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2142 ewrt = _mm_mul_pd(r23,ewtabscale);
2143 ewitab = _mm_cvttpd_epi32(ewrt);
2145 eweps = _mm_frcz_pd(ewrt);
2147 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2149 twoeweps = _mm_add_pd(eweps,eweps);
2150 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2151 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2152 felec = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
2156 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2158 /* Update vectorial force */
2159 fix2 = _mm_macc_pd(dx23,fscal,fix2);
2160 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
2161 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
2163 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
2164 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
2165 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
2167 /**************************
2168 * CALCULATE INTERACTIONS *
2169 **************************/
2171 r31 = _mm_mul_pd(rsq31,rinv31);
2173 /* EWALD ELECTROSTATICS */
2175 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2176 ewrt = _mm_mul_pd(r31,ewtabscale);
2177 ewitab = _mm_cvttpd_epi32(ewrt);
2179 eweps = _mm_frcz_pd(ewrt);
2181 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2183 twoeweps = _mm_add_pd(eweps,eweps);
2184 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2185 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2186 felec = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
2190 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2192 /* Update vectorial force */
2193 fix3 = _mm_macc_pd(dx31,fscal,fix3);
2194 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
2195 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
2197 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
2198 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
2199 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
2201 /**************************
2202 * CALCULATE INTERACTIONS *
2203 **************************/
2205 r32 = _mm_mul_pd(rsq32,rinv32);
2207 /* EWALD ELECTROSTATICS */
2209 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2210 ewrt = _mm_mul_pd(r32,ewtabscale);
2211 ewitab = _mm_cvttpd_epi32(ewrt);
2213 eweps = _mm_frcz_pd(ewrt);
2215 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2217 twoeweps = _mm_add_pd(eweps,eweps);
2218 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2219 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2220 felec = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
2224 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2226 /* Update vectorial force */
2227 fix3 = _mm_macc_pd(dx32,fscal,fix3);
2228 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
2229 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
2231 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
2232 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
2233 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
2235 /**************************
2236 * CALCULATE INTERACTIONS *
2237 **************************/
2239 r33 = _mm_mul_pd(rsq33,rinv33);
2241 /* EWALD ELECTROSTATICS */
2243 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2244 ewrt = _mm_mul_pd(r33,ewtabscale);
2245 ewitab = _mm_cvttpd_epi32(ewrt);
2247 eweps = _mm_frcz_pd(ewrt);
2249 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2251 twoeweps = _mm_add_pd(eweps,eweps);
2252 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2253 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
2254 felec = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
2258 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2260 /* Update vectorial force */
2261 fix3 = _mm_macc_pd(dx33,fscal,fix3);
2262 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
2263 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
2265 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
2266 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
2267 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
2269 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2271 /* Inner loop uses 384 flops */
2274 /* End of innermost loop */
2276 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2277 f+i_coord_offset,fshift+i_shift_offset);
2279 /* Increment number of inner iterations */
2280 inneriter += j_index_end - j_index_start;
2282 /* Outer loop uses 24 flops */
2285 /* Increment number of outer iterations */
2288 /* Update outer/inner flops */
2290 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*384);