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36 * Note: this file was generated by the GROMACS avx_256_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_256_double.h"
50 #include "kernelutil_x86_avx_256_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4W4_VF_avx_256_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRF_VdwCSTab_GeomW4W4_VF_avx_256_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,C,D refer to j loop unrolling done with AVX, e.g. for the four 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;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
79 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
85 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 real * vdwioffsetptr1;
89 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 real * vdwioffsetptr2;
91 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 real * vdwioffsetptr3;
93 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
94 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
95 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
96 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
97 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
98 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
99 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
100 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
101 __m256d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
102 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
103 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
104 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
105 __m256d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
106 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
107 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
108 __m256d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
109 __m256d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
110 __m256d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
111 __m256d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
112 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
115 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
118 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
119 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
121 __m128i ifour = _mm_set1_epi32(4);
122 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
124 __m256d dummy_mask,cutoff_mask;
125 __m128 tmpmask0,tmpmask1;
126 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
127 __m256d one = _mm256_set1_pd(1.0);
128 __m256d two = _mm256_set1_pd(2.0);
134 jindex = nlist->jindex;
136 shiftidx = nlist->shift;
138 shiftvec = fr->shift_vec[0];
139 fshift = fr->fshift[0];
140 facel = _mm256_set1_pd(fr->epsfac);
141 charge = mdatoms->chargeA;
142 krf = _mm256_set1_pd(fr->ic->k_rf);
143 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
144 crf = _mm256_set1_pd(fr->ic->c_rf);
145 nvdwtype = fr->ntype;
147 vdwtype = mdatoms->typeA;
149 vftab = kernel_data->table_vdw->data;
150 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
152 /* Setup water-specific parameters */
153 inr = nlist->iinr[0];
154 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
155 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
156 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
157 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
159 jq1 = _mm256_set1_pd(charge[inr+1]);
160 jq2 = _mm256_set1_pd(charge[inr+2]);
161 jq3 = _mm256_set1_pd(charge[inr+3]);
162 vdwjidx0A = 2*vdwtype[inr+0];
163 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
164 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
165 qq11 = _mm256_mul_pd(iq1,jq1);
166 qq12 = _mm256_mul_pd(iq1,jq2);
167 qq13 = _mm256_mul_pd(iq1,jq3);
168 qq21 = _mm256_mul_pd(iq2,jq1);
169 qq22 = _mm256_mul_pd(iq2,jq2);
170 qq23 = _mm256_mul_pd(iq2,jq3);
171 qq31 = _mm256_mul_pd(iq3,jq1);
172 qq32 = _mm256_mul_pd(iq3,jq2);
173 qq33 = _mm256_mul_pd(iq3,jq3);
175 /* Avoid stupid compiler warnings */
176 jnrA = jnrB = jnrC = jnrD = 0;
185 for(iidx=0;iidx<4*DIM;iidx++)
190 /* Start outer loop over neighborlists */
191 for(iidx=0; iidx<nri; iidx++)
193 /* Load shift vector for this list */
194 i_shift_offset = DIM*shiftidx[iidx];
196 /* Load limits for loop over neighbors */
197 j_index_start = jindex[iidx];
198 j_index_end = jindex[iidx+1];
200 /* Get outer coordinate index */
202 i_coord_offset = DIM*inr;
204 /* Load i particle coords and add shift vector */
205 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
206 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
208 fix0 = _mm256_setzero_pd();
209 fiy0 = _mm256_setzero_pd();
210 fiz0 = _mm256_setzero_pd();
211 fix1 = _mm256_setzero_pd();
212 fiy1 = _mm256_setzero_pd();
213 fiz1 = _mm256_setzero_pd();
214 fix2 = _mm256_setzero_pd();
215 fiy2 = _mm256_setzero_pd();
216 fiz2 = _mm256_setzero_pd();
217 fix3 = _mm256_setzero_pd();
218 fiy3 = _mm256_setzero_pd();
219 fiz3 = _mm256_setzero_pd();
221 /* Reset potential sums */
222 velecsum = _mm256_setzero_pd();
223 vvdwsum = _mm256_setzero_pd();
225 /* Start inner kernel loop */
226 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
229 /* Get j neighbor index, and coordinate index */
234 j_coord_offsetA = DIM*jnrA;
235 j_coord_offsetB = DIM*jnrB;
236 j_coord_offsetC = DIM*jnrC;
237 j_coord_offsetD = DIM*jnrD;
239 /* load j atom coordinates */
240 gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
241 x+j_coord_offsetC,x+j_coord_offsetD,
242 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
243 &jy2,&jz2,&jx3,&jy3,&jz3);
245 /* Calculate displacement vector */
246 dx00 = _mm256_sub_pd(ix0,jx0);
247 dy00 = _mm256_sub_pd(iy0,jy0);
248 dz00 = _mm256_sub_pd(iz0,jz0);
249 dx11 = _mm256_sub_pd(ix1,jx1);
250 dy11 = _mm256_sub_pd(iy1,jy1);
251 dz11 = _mm256_sub_pd(iz1,jz1);
252 dx12 = _mm256_sub_pd(ix1,jx2);
253 dy12 = _mm256_sub_pd(iy1,jy2);
254 dz12 = _mm256_sub_pd(iz1,jz2);
255 dx13 = _mm256_sub_pd(ix1,jx3);
256 dy13 = _mm256_sub_pd(iy1,jy3);
257 dz13 = _mm256_sub_pd(iz1,jz3);
258 dx21 = _mm256_sub_pd(ix2,jx1);
259 dy21 = _mm256_sub_pd(iy2,jy1);
260 dz21 = _mm256_sub_pd(iz2,jz1);
261 dx22 = _mm256_sub_pd(ix2,jx2);
262 dy22 = _mm256_sub_pd(iy2,jy2);
263 dz22 = _mm256_sub_pd(iz2,jz2);
264 dx23 = _mm256_sub_pd(ix2,jx3);
265 dy23 = _mm256_sub_pd(iy2,jy3);
266 dz23 = _mm256_sub_pd(iz2,jz3);
267 dx31 = _mm256_sub_pd(ix3,jx1);
268 dy31 = _mm256_sub_pd(iy3,jy1);
269 dz31 = _mm256_sub_pd(iz3,jz1);
270 dx32 = _mm256_sub_pd(ix3,jx2);
271 dy32 = _mm256_sub_pd(iy3,jy2);
272 dz32 = _mm256_sub_pd(iz3,jz2);
273 dx33 = _mm256_sub_pd(ix3,jx3);
274 dy33 = _mm256_sub_pd(iy3,jy3);
275 dz33 = _mm256_sub_pd(iz3,jz3);
277 /* Calculate squared distance and things based on it */
278 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
279 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
280 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
281 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
282 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
283 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
284 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
285 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
286 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
287 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
289 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
290 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
291 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
292 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
293 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
294 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
295 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
296 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
297 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
298 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
300 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
301 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
302 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
303 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
304 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
305 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
306 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
307 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
308 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
310 fjx0 = _mm256_setzero_pd();
311 fjy0 = _mm256_setzero_pd();
312 fjz0 = _mm256_setzero_pd();
313 fjx1 = _mm256_setzero_pd();
314 fjy1 = _mm256_setzero_pd();
315 fjz1 = _mm256_setzero_pd();
316 fjx2 = _mm256_setzero_pd();
317 fjy2 = _mm256_setzero_pd();
318 fjz2 = _mm256_setzero_pd();
319 fjx3 = _mm256_setzero_pd();
320 fjy3 = _mm256_setzero_pd();
321 fjz3 = _mm256_setzero_pd();
323 /**************************
324 * CALCULATE INTERACTIONS *
325 **************************/
327 r00 = _mm256_mul_pd(rsq00,rinv00);
329 /* Calculate table index by multiplying r with table scale and truncate to integer */
330 rt = _mm256_mul_pd(r00,vftabscale);
331 vfitab = _mm256_cvttpd_epi32(rt);
332 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
333 vfitab = _mm_slli_epi32(vfitab,3);
335 /* CUBIC SPLINE TABLE DISPERSION */
336 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
337 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
338 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
339 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
340 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
341 Heps = _mm256_mul_pd(vfeps,H);
342 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
343 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
344 vvdw6 = _mm256_mul_pd(c6_00,VV);
345 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
346 fvdw6 = _mm256_mul_pd(c6_00,FF);
348 /* CUBIC SPLINE TABLE REPULSION */
349 vfitab = _mm_add_epi32(vfitab,ifour);
350 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
351 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
352 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
353 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
354 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
355 Heps = _mm256_mul_pd(vfeps,H);
356 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
357 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
358 vvdw12 = _mm256_mul_pd(c12_00,VV);
359 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
360 fvdw12 = _mm256_mul_pd(c12_00,FF);
361 vvdw = _mm256_add_pd(vvdw12,vvdw6);
362 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
364 /* Update potential sum for this i atom from the interaction with this j atom. */
365 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
369 /* Calculate temporary vectorial force */
370 tx = _mm256_mul_pd(fscal,dx00);
371 ty = _mm256_mul_pd(fscal,dy00);
372 tz = _mm256_mul_pd(fscal,dz00);
374 /* Update vectorial force */
375 fix0 = _mm256_add_pd(fix0,tx);
376 fiy0 = _mm256_add_pd(fiy0,ty);
377 fiz0 = _mm256_add_pd(fiz0,tz);
379 fjx0 = _mm256_add_pd(fjx0,tx);
380 fjy0 = _mm256_add_pd(fjy0,ty);
381 fjz0 = _mm256_add_pd(fjz0,tz);
383 /**************************
384 * CALCULATE INTERACTIONS *
385 **************************/
387 /* REACTION-FIELD ELECTROSTATICS */
388 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
389 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
391 /* Update potential sum for this i atom from the interaction with this j atom. */
392 velecsum = _mm256_add_pd(velecsum,velec);
396 /* Calculate temporary vectorial force */
397 tx = _mm256_mul_pd(fscal,dx11);
398 ty = _mm256_mul_pd(fscal,dy11);
399 tz = _mm256_mul_pd(fscal,dz11);
401 /* Update vectorial force */
402 fix1 = _mm256_add_pd(fix1,tx);
403 fiy1 = _mm256_add_pd(fiy1,ty);
404 fiz1 = _mm256_add_pd(fiz1,tz);
406 fjx1 = _mm256_add_pd(fjx1,tx);
407 fjy1 = _mm256_add_pd(fjy1,ty);
408 fjz1 = _mm256_add_pd(fjz1,tz);
410 /**************************
411 * CALCULATE INTERACTIONS *
412 **************************/
414 /* REACTION-FIELD ELECTROSTATICS */
415 velec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
416 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
418 /* Update potential sum for this i atom from the interaction with this j atom. */
419 velecsum = _mm256_add_pd(velecsum,velec);
423 /* Calculate temporary vectorial force */
424 tx = _mm256_mul_pd(fscal,dx12);
425 ty = _mm256_mul_pd(fscal,dy12);
426 tz = _mm256_mul_pd(fscal,dz12);
428 /* Update vectorial force */
429 fix1 = _mm256_add_pd(fix1,tx);
430 fiy1 = _mm256_add_pd(fiy1,ty);
431 fiz1 = _mm256_add_pd(fiz1,tz);
433 fjx2 = _mm256_add_pd(fjx2,tx);
434 fjy2 = _mm256_add_pd(fjy2,ty);
435 fjz2 = _mm256_add_pd(fjz2,tz);
437 /**************************
438 * CALCULATE INTERACTIONS *
439 **************************/
441 /* REACTION-FIELD ELECTROSTATICS */
442 velec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_add_pd(rinv13,_mm256_mul_pd(krf,rsq13)),crf));
443 felec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
445 /* Update potential sum for this i atom from the interaction with this j atom. */
446 velecsum = _mm256_add_pd(velecsum,velec);
450 /* Calculate temporary vectorial force */
451 tx = _mm256_mul_pd(fscal,dx13);
452 ty = _mm256_mul_pd(fscal,dy13);
453 tz = _mm256_mul_pd(fscal,dz13);
455 /* Update vectorial force */
456 fix1 = _mm256_add_pd(fix1,tx);
457 fiy1 = _mm256_add_pd(fiy1,ty);
458 fiz1 = _mm256_add_pd(fiz1,tz);
460 fjx3 = _mm256_add_pd(fjx3,tx);
461 fjy3 = _mm256_add_pd(fjy3,ty);
462 fjz3 = _mm256_add_pd(fjz3,tz);
464 /**************************
465 * CALCULATE INTERACTIONS *
466 **************************/
468 /* REACTION-FIELD ELECTROSTATICS */
469 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
470 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
472 /* Update potential sum for this i atom from the interaction with this j atom. */
473 velecsum = _mm256_add_pd(velecsum,velec);
477 /* Calculate temporary vectorial force */
478 tx = _mm256_mul_pd(fscal,dx21);
479 ty = _mm256_mul_pd(fscal,dy21);
480 tz = _mm256_mul_pd(fscal,dz21);
482 /* Update vectorial force */
483 fix2 = _mm256_add_pd(fix2,tx);
484 fiy2 = _mm256_add_pd(fiy2,ty);
485 fiz2 = _mm256_add_pd(fiz2,tz);
487 fjx1 = _mm256_add_pd(fjx1,tx);
488 fjy1 = _mm256_add_pd(fjy1,ty);
489 fjz1 = _mm256_add_pd(fjz1,tz);
491 /**************************
492 * CALCULATE INTERACTIONS *
493 **************************/
495 /* REACTION-FIELD ELECTROSTATICS */
496 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
497 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
499 /* Update potential sum for this i atom from the interaction with this j atom. */
500 velecsum = _mm256_add_pd(velecsum,velec);
504 /* Calculate temporary vectorial force */
505 tx = _mm256_mul_pd(fscal,dx22);
506 ty = _mm256_mul_pd(fscal,dy22);
507 tz = _mm256_mul_pd(fscal,dz22);
509 /* Update vectorial force */
510 fix2 = _mm256_add_pd(fix2,tx);
511 fiy2 = _mm256_add_pd(fiy2,ty);
512 fiz2 = _mm256_add_pd(fiz2,tz);
514 fjx2 = _mm256_add_pd(fjx2,tx);
515 fjy2 = _mm256_add_pd(fjy2,ty);
516 fjz2 = _mm256_add_pd(fjz2,tz);
518 /**************************
519 * CALCULATE INTERACTIONS *
520 **************************/
522 /* REACTION-FIELD ELECTROSTATICS */
523 velec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_add_pd(rinv23,_mm256_mul_pd(krf,rsq23)),crf));
524 felec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
526 /* Update potential sum for this i atom from the interaction with this j atom. */
527 velecsum = _mm256_add_pd(velecsum,velec);
531 /* Calculate temporary vectorial force */
532 tx = _mm256_mul_pd(fscal,dx23);
533 ty = _mm256_mul_pd(fscal,dy23);
534 tz = _mm256_mul_pd(fscal,dz23);
536 /* Update vectorial force */
537 fix2 = _mm256_add_pd(fix2,tx);
538 fiy2 = _mm256_add_pd(fiy2,ty);
539 fiz2 = _mm256_add_pd(fiz2,tz);
541 fjx3 = _mm256_add_pd(fjx3,tx);
542 fjy3 = _mm256_add_pd(fjy3,ty);
543 fjz3 = _mm256_add_pd(fjz3,tz);
545 /**************************
546 * CALCULATE INTERACTIONS *
547 **************************/
549 /* REACTION-FIELD ELECTROSTATICS */
550 velec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_add_pd(rinv31,_mm256_mul_pd(krf,rsq31)),crf));
551 felec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
553 /* Update potential sum for this i atom from the interaction with this j atom. */
554 velecsum = _mm256_add_pd(velecsum,velec);
558 /* Calculate temporary vectorial force */
559 tx = _mm256_mul_pd(fscal,dx31);
560 ty = _mm256_mul_pd(fscal,dy31);
561 tz = _mm256_mul_pd(fscal,dz31);
563 /* Update vectorial force */
564 fix3 = _mm256_add_pd(fix3,tx);
565 fiy3 = _mm256_add_pd(fiy3,ty);
566 fiz3 = _mm256_add_pd(fiz3,tz);
568 fjx1 = _mm256_add_pd(fjx1,tx);
569 fjy1 = _mm256_add_pd(fjy1,ty);
570 fjz1 = _mm256_add_pd(fjz1,tz);
572 /**************************
573 * CALCULATE INTERACTIONS *
574 **************************/
576 /* REACTION-FIELD ELECTROSTATICS */
577 velec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_add_pd(rinv32,_mm256_mul_pd(krf,rsq32)),crf));
578 felec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
580 /* Update potential sum for this i atom from the interaction with this j atom. */
581 velecsum = _mm256_add_pd(velecsum,velec);
585 /* Calculate temporary vectorial force */
586 tx = _mm256_mul_pd(fscal,dx32);
587 ty = _mm256_mul_pd(fscal,dy32);
588 tz = _mm256_mul_pd(fscal,dz32);
590 /* Update vectorial force */
591 fix3 = _mm256_add_pd(fix3,tx);
592 fiy3 = _mm256_add_pd(fiy3,ty);
593 fiz3 = _mm256_add_pd(fiz3,tz);
595 fjx2 = _mm256_add_pd(fjx2,tx);
596 fjy2 = _mm256_add_pd(fjy2,ty);
597 fjz2 = _mm256_add_pd(fjz2,tz);
599 /**************************
600 * CALCULATE INTERACTIONS *
601 **************************/
603 /* REACTION-FIELD ELECTROSTATICS */
604 velec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_add_pd(rinv33,_mm256_mul_pd(krf,rsq33)),crf));
605 felec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
607 /* Update potential sum for this i atom from the interaction with this j atom. */
608 velecsum = _mm256_add_pd(velecsum,velec);
612 /* Calculate temporary vectorial force */
613 tx = _mm256_mul_pd(fscal,dx33);
614 ty = _mm256_mul_pd(fscal,dy33);
615 tz = _mm256_mul_pd(fscal,dz33);
617 /* Update vectorial force */
618 fix3 = _mm256_add_pd(fix3,tx);
619 fiy3 = _mm256_add_pd(fiy3,ty);
620 fiz3 = _mm256_add_pd(fiz3,tz);
622 fjx3 = _mm256_add_pd(fjx3,tx);
623 fjy3 = _mm256_add_pd(fjy3,ty);
624 fjz3 = _mm256_add_pd(fjz3,tz);
626 fjptrA = f+j_coord_offsetA;
627 fjptrB = f+j_coord_offsetB;
628 fjptrC = f+j_coord_offsetC;
629 fjptrD = f+j_coord_offsetD;
631 gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
632 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
633 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
635 /* Inner loop uses 347 flops */
641 /* Get j neighbor index, and coordinate index */
642 jnrlistA = jjnr[jidx];
643 jnrlistB = jjnr[jidx+1];
644 jnrlistC = jjnr[jidx+2];
645 jnrlistD = jjnr[jidx+3];
646 /* Sign of each element will be negative for non-real atoms.
647 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
648 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
650 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
652 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
653 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
654 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
656 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
657 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
658 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
659 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
660 j_coord_offsetA = DIM*jnrA;
661 j_coord_offsetB = DIM*jnrB;
662 j_coord_offsetC = DIM*jnrC;
663 j_coord_offsetD = DIM*jnrD;
665 /* load j atom coordinates */
666 gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
667 x+j_coord_offsetC,x+j_coord_offsetD,
668 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
669 &jy2,&jz2,&jx3,&jy3,&jz3);
671 /* Calculate displacement vector */
672 dx00 = _mm256_sub_pd(ix0,jx0);
673 dy00 = _mm256_sub_pd(iy0,jy0);
674 dz00 = _mm256_sub_pd(iz0,jz0);
675 dx11 = _mm256_sub_pd(ix1,jx1);
676 dy11 = _mm256_sub_pd(iy1,jy1);
677 dz11 = _mm256_sub_pd(iz1,jz1);
678 dx12 = _mm256_sub_pd(ix1,jx2);
679 dy12 = _mm256_sub_pd(iy1,jy2);
680 dz12 = _mm256_sub_pd(iz1,jz2);
681 dx13 = _mm256_sub_pd(ix1,jx3);
682 dy13 = _mm256_sub_pd(iy1,jy3);
683 dz13 = _mm256_sub_pd(iz1,jz3);
684 dx21 = _mm256_sub_pd(ix2,jx1);
685 dy21 = _mm256_sub_pd(iy2,jy1);
686 dz21 = _mm256_sub_pd(iz2,jz1);
687 dx22 = _mm256_sub_pd(ix2,jx2);
688 dy22 = _mm256_sub_pd(iy2,jy2);
689 dz22 = _mm256_sub_pd(iz2,jz2);
690 dx23 = _mm256_sub_pd(ix2,jx3);
691 dy23 = _mm256_sub_pd(iy2,jy3);
692 dz23 = _mm256_sub_pd(iz2,jz3);
693 dx31 = _mm256_sub_pd(ix3,jx1);
694 dy31 = _mm256_sub_pd(iy3,jy1);
695 dz31 = _mm256_sub_pd(iz3,jz1);
696 dx32 = _mm256_sub_pd(ix3,jx2);
697 dy32 = _mm256_sub_pd(iy3,jy2);
698 dz32 = _mm256_sub_pd(iz3,jz2);
699 dx33 = _mm256_sub_pd(ix3,jx3);
700 dy33 = _mm256_sub_pd(iy3,jy3);
701 dz33 = _mm256_sub_pd(iz3,jz3);
703 /* Calculate squared distance and things based on it */
704 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
705 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
706 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
707 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
708 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
709 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
710 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
711 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
712 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
713 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
715 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
716 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
717 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
718 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
719 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
720 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
721 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
722 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
723 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
724 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
726 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
727 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
728 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
729 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
730 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
731 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
732 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
733 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
734 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
736 fjx0 = _mm256_setzero_pd();
737 fjy0 = _mm256_setzero_pd();
738 fjz0 = _mm256_setzero_pd();
739 fjx1 = _mm256_setzero_pd();
740 fjy1 = _mm256_setzero_pd();
741 fjz1 = _mm256_setzero_pd();
742 fjx2 = _mm256_setzero_pd();
743 fjy2 = _mm256_setzero_pd();
744 fjz2 = _mm256_setzero_pd();
745 fjx3 = _mm256_setzero_pd();
746 fjy3 = _mm256_setzero_pd();
747 fjz3 = _mm256_setzero_pd();
749 /**************************
750 * CALCULATE INTERACTIONS *
751 **************************/
753 r00 = _mm256_mul_pd(rsq00,rinv00);
754 r00 = _mm256_andnot_pd(dummy_mask,r00);
756 /* Calculate table index by multiplying r with table scale and truncate to integer */
757 rt = _mm256_mul_pd(r00,vftabscale);
758 vfitab = _mm256_cvttpd_epi32(rt);
759 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
760 vfitab = _mm_slli_epi32(vfitab,3);
762 /* CUBIC SPLINE TABLE DISPERSION */
763 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
764 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
765 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
766 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
767 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
768 Heps = _mm256_mul_pd(vfeps,H);
769 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
770 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
771 vvdw6 = _mm256_mul_pd(c6_00,VV);
772 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
773 fvdw6 = _mm256_mul_pd(c6_00,FF);
775 /* CUBIC SPLINE TABLE REPULSION */
776 vfitab = _mm_add_epi32(vfitab,ifour);
777 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
778 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
779 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
780 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
781 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
782 Heps = _mm256_mul_pd(vfeps,H);
783 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
784 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
785 vvdw12 = _mm256_mul_pd(c12_00,VV);
786 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
787 fvdw12 = _mm256_mul_pd(c12_00,FF);
788 vvdw = _mm256_add_pd(vvdw12,vvdw6);
789 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
791 /* Update potential sum for this i atom from the interaction with this j atom. */
792 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
793 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
797 fscal = _mm256_andnot_pd(dummy_mask,fscal);
799 /* Calculate temporary vectorial force */
800 tx = _mm256_mul_pd(fscal,dx00);
801 ty = _mm256_mul_pd(fscal,dy00);
802 tz = _mm256_mul_pd(fscal,dz00);
804 /* Update vectorial force */
805 fix0 = _mm256_add_pd(fix0,tx);
806 fiy0 = _mm256_add_pd(fiy0,ty);
807 fiz0 = _mm256_add_pd(fiz0,tz);
809 fjx0 = _mm256_add_pd(fjx0,tx);
810 fjy0 = _mm256_add_pd(fjy0,ty);
811 fjz0 = _mm256_add_pd(fjz0,tz);
813 /**************************
814 * CALCULATE INTERACTIONS *
815 **************************/
817 /* REACTION-FIELD ELECTROSTATICS */
818 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
819 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
821 /* Update potential sum for this i atom from the interaction with this j atom. */
822 velec = _mm256_andnot_pd(dummy_mask,velec);
823 velecsum = _mm256_add_pd(velecsum,velec);
827 fscal = _mm256_andnot_pd(dummy_mask,fscal);
829 /* Calculate temporary vectorial force */
830 tx = _mm256_mul_pd(fscal,dx11);
831 ty = _mm256_mul_pd(fscal,dy11);
832 tz = _mm256_mul_pd(fscal,dz11);
834 /* Update vectorial force */
835 fix1 = _mm256_add_pd(fix1,tx);
836 fiy1 = _mm256_add_pd(fiy1,ty);
837 fiz1 = _mm256_add_pd(fiz1,tz);
839 fjx1 = _mm256_add_pd(fjx1,tx);
840 fjy1 = _mm256_add_pd(fjy1,ty);
841 fjz1 = _mm256_add_pd(fjz1,tz);
843 /**************************
844 * CALCULATE INTERACTIONS *
845 **************************/
847 /* REACTION-FIELD ELECTROSTATICS */
848 velec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
849 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
851 /* Update potential sum for this i atom from the interaction with this j atom. */
852 velec = _mm256_andnot_pd(dummy_mask,velec);
853 velecsum = _mm256_add_pd(velecsum,velec);
857 fscal = _mm256_andnot_pd(dummy_mask,fscal);
859 /* Calculate temporary vectorial force */
860 tx = _mm256_mul_pd(fscal,dx12);
861 ty = _mm256_mul_pd(fscal,dy12);
862 tz = _mm256_mul_pd(fscal,dz12);
864 /* Update vectorial force */
865 fix1 = _mm256_add_pd(fix1,tx);
866 fiy1 = _mm256_add_pd(fiy1,ty);
867 fiz1 = _mm256_add_pd(fiz1,tz);
869 fjx2 = _mm256_add_pd(fjx2,tx);
870 fjy2 = _mm256_add_pd(fjy2,ty);
871 fjz2 = _mm256_add_pd(fjz2,tz);
873 /**************************
874 * CALCULATE INTERACTIONS *
875 **************************/
877 /* REACTION-FIELD ELECTROSTATICS */
878 velec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_add_pd(rinv13,_mm256_mul_pd(krf,rsq13)),crf));
879 felec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
881 /* Update potential sum for this i atom from the interaction with this j atom. */
882 velec = _mm256_andnot_pd(dummy_mask,velec);
883 velecsum = _mm256_add_pd(velecsum,velec);
887 fscal = _mm256_andnot_pd(dummy_mask,fscal);
889 /* Calculate temporary vectorial force */
890 tx = _mm256_mul_pd(fscal,dx13);
891 ty = _mm256_mul_pd(fscal,dy13);
892 tz = _mm256_mul_pd(fscal,dz13);
894 /* Update vectorial force */
895 fix1 = _mm256_add_pd(fix1,tx);
896 fiy1 = _mm256_add_pd(fiy1,ty);
897 fiz1 = _mm256_add_pd(fiz1,tz);
899 fjx3 = _mm256_add_pd(fjx3,tx);
900 fjy3 = _mm256_add_pd(fjy3,ty);
901 fjz3 = _mm256_add_pd(fjz3,tz);
903 /**************************
904 * CALCULATE INTERACTIONS *
905 **************************/
907 /* REACTION-FIELD ELECTROSTATICS */
908 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
909 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
911 /* Update potential sum for this i atom from the interaction with this j atom. */
912 velec = _mm256_andnot_pd(dummy_mask,velec);
913 velecsum = _mm256_add_pd(velecsum,velec);
917 fscal = _mm256_andnot_pd(dummy_mask,fscal);
919 /* Calculate temporary vectorial force */
920 tx = _mm256_mul_pd(fscal,dx21);
921 ty = _mm256_mul_pd(fscal,dy21);
922 tz = _mm256_mul_pd(fscal,dz21);
924 /* Update vectorial force */
925 fix2 = _mm256_add_pd(fix2,tx);
926 fiy2 = _mm256_add_pd(fiy2,ty);
927 fiz2 = _mm256_add_pd(fiz2,tz);
929 fjx1 = _mm256_add_pd(fjx1,tx);
930 fjy1 = _mm256_add_pd(fjy1,ty);
931 fjz1 = _mm256_add_pd(fjz1,tz);
933 /**************************
934 * CALCULATE INTERACTIONS *
935 **************************/
937 /* REACTION-FIELD ELECTROSTATICS */
938 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
939 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
941 /* Update potential sum for this i atom from the interaction with this j atom. */
942 velec = _mm256_andnot_pd(dummy_mask,velec);
943 velecsum = _mm256_add_pd(velecsum,velec);
947 fscal = _mm256_andnot_pd(dummy_mask,fscal);
949 /* Calculate temporary vectorial force */
950 tx = _mm256_mul_pd(fscal,dx22);
951 ty = _mm256_mul_pd(fscal,dy22);
952 tz = _mm256_mul_pd(fscal,dz22);
954 /* Update vectorial force */
955 fix2 = _mm256_add_pd(fix2,tx);
956 fiy2 = _mm256_add_pd(fiy2,ty);
957 fiz2 = _mm256_add_pd(fiz2,tz);
959 fjx2 = _mm256_add_pd(fjx2,tx);
960 fjy2 = _mm256_add_pd(fjy2,ty);
961 fjz2 = _mm256_add_pd(fjz2,tz);
963 /**************************
964 * CALCULATE INTERACTIONS *
965 **************************/
967 /* REACTION-FIELD ELECTROSTATICS */
968 velec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_add_pd(rinv23,_mm256_mul_pd(krf,rsq23)),crf));
969 felec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
971 /* Update potential sum for this i atom from the interaction with this j atom. */
972 velec = _mm256_andnot_pd(dummy_mask,velec);
973 velecsum = _mm256_add_pd(velecsum,velec);
977 fscal = _mm256_andnot_pd(dummy_mask,fscal);
979 /* Calculate temporary vectorial force */
980 tx = _mm256_mul_pd(fscal,dx23);
981 ty = _mm256_mul_pd(fscal,dy23);
982 tz = _mm256_mul_pd(fscal,dz23);
984 /* Update vectorial force */
985 fix2 = _mm256_add_pd(fix2,tx);
986 fiy2 = _mm256_add_pd(fiy2,ty);
987 fiz2 = _mm256_add_pd(fiz2,tz);
989 fjx3 = _mm256_add_pd(fjx3,tx);
990 fjy3 = _mm256_add_pd(fjy3,ty);
991 fjz3 = _mm256_add_pd(fjz3,tz);
993 /**************************
994 * CALCULATE INTERACTIONS *
995 **************************/
997 /* REACTION-FIELD ELECTROSTATICS */
998 velec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_add_pd(rinv31,_mm256_mul_pd(krf,rsq31)),crf));
999 felec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
1001 /* Update potential sum for this i atom from the interaction with this j atom. */
1002 velec = _mm256_andnot_pd(dummy_mask,velec);
1003 velecsum = _mm256_add_pd(velecsum,velec);
1007 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1009 /* Calculate temporary vectorial force */
1010 tx = _mm256_mul_pd(fscal,dx31);
1011 ty = _mm256_mul_pd(fscal,dy31);
1012 tz = _mm256_mul_pd(fscal,dz31);
1014 /* Update vectorial force */
1015 fix3 = _mm256_add_pd(fix3,tx);
1016 fiy3 = _mm256_add_pd(fiy3,ty);
1017 fiz3 = _mm256_add_pd(fiz3,tz);
1019 fjx1 = _mm256_add_pd(fjx1,tx);
1020 fjy1 = _mm256_add_pd(fjy1,ty);
1021 fjz1 = _mm256_add_pd(fjz1,tz);
1023 /**************************
1024 * CALCULATE INTERACTIONS *
1025 **************************/
1027 /* REACTION-FIELD ELECTROSTATICS */
1028 velec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_add_pd(rinv32,_mm256_mul_pd(krf,rsq32)),crf));
1029 felec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
1031 /* Update potential sum for this i atom from the interaction with this j atom. */
1032 velec = _mm256_andnot_pd(dummy_mask,velec);
1033 velecsum = _mm256_add_pd(velecsum,velec);
1037 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1039 /* Calculate temporary vectorial force */
1040 tx = _mm256_mul_pd(fscal,dx32);
1041 ty = _mm256_mul_pd(fscal,dy32);
1042 tz = _mm256_mul_pd(fscal,dz32);
1044 /* Update vectorial force */
1045 fix3 = _mm256_add_pd(fix3,tx);
1046 fiy3 = _mm256_add_pd(fiy3,ty);
1047 fiz3 = _mm256_add_pd(fiz3,tz);
1049 fjx2 = _mm256_add_pd(fjx2,tx);
1050 fjy2 = _mm256_add_pd(fjy2,ty);
1051 fjz2 = _mm256_add_pd(fjz2,tz);
1053 /**************************
1054 * CALCULATE INTERACTIONS *
1055 **************************/
1057 /* REACTION-FIELD ELECTROSTATICS */
1058 velec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_add_pd(rinv33,_mm256_mul_pd(krf,rsq33)),crf));
1059 felec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
1061 /* Update potential sum for this i atom from the interaction with this j atom. */
1062 velec = _mm256_andnot_pd(dummy_mask,velec);
1063 velecsum = _mm256_add_pd(velecsum,velec);
1067 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1069 /* Calculate temporary vectorial force */
1070 tx = _mm256_mul_pd(fscal,dx33);
1071 ty = _mm256_mul_pd(fscal,dy33);
1072 tz = _mm256_mul_pd(fscal,dz33);
1074 /* Update vectorial force */
1075 fix3 = _mm256_add_pd(fix3,tx);
1076 fiy3 = _mm256_add_pd(fiy3,ty);
1077 fiz3 = _mm256_add_pd(fiz3,tz);
1079 fjx3 = _mm256_add_pd(fjx3,tx);
1080 fjy3 = _mm256_add_pd(fjy3,ty);
1081 fjz3 = _mm256_add_pd(fjz3,tz);
1083 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1084 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1085 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1086 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1088 gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1089 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1090 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1092 /* Inner loop uses 348 flops */
1095 /* End of innermost loop */
1097 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1098 f+i_coord_offset,fshift+i_shift_offset);
1101 /* Update potential energies */
1102 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1103 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1105 /* Increment number of inner iterations */
1106 inneriter += j_index_end - j_index_start;
1108 /* Outer loop uses 26 flops */
1111 /* Increment number of outer iterations */
1114 /* Update outer/inner flops */
1116 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*348);
1119 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4W4_F_avx_256_double
1120 * Electrostatics interaction: ReactionField
1121 * VdW interaction: CubicSplineTable
1122 * Geometry: Water4-Water4
1123 * Calculate force/pot: Force
1126 nb_kernel_ElecRF_VdwCSTab_GeomW4W4_F_avx_256_double
1127 (t_nblist * gmx_restrict nlist,
1128 rvec * gmx_restrict xx,
1129 rvec * gmx_restrict ff,
1130 t_forcerec * gmx_restrict fr,
1131 t_mdatoms * gmx_restrict mdatoms,
1132 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1133 t_nrnb * gmx_restrict nrnb)
1135 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1136 * just 0 for non-waters.
1137 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
1138 * jnr indices corresponding to data put in the four positions in the SIMD register.
1140 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1141 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1142 int jnrA,jnrB,jnrC,jnrD;
1143 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1144 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1145 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1146 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1147 real rcutoff_scalar;
1148 real *shiftvec,*fshift,*x,*f;
1149 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1150 real scratch[4*DIM];
1151 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1152 real * vdwioffsetptr0;
1153 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1154 real * vdwioffsetptr1;
1155 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1156 real * vdwioffsetptr2;
1157 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1158 real * vdwioffsetptr3;
1159 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1160 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1161 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1162 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1163 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1164 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1165 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1166 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1167 __m256d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1168 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1169 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1170 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1171 __m256d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1172 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1173 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1174 __m256d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1175 __m256d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1176 __m256d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1177 __m256d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1178 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
1181 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1184 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
1185 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
1187 __m128i ifour = _mm_set1_epi32(4);
1188 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1190 __m256d dummy_mask,cutoff_mask;
1191 __m128 tmpmask0,tmpmask1;
1192 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1193 __m256d one = _mm256_set1_pd(1.0);
1194 __m256d two = _mm256_set1_pd(2.0);
1200 jindex = nlist->jindex;
1202 shiftidx = nlist->shift;
1204 shiftvec = fr->shift_vec[0];
1205 fshift = fr->fshift[0];
1206 facel = _mm256_set1_pd(fr->epsfac);
1207 charge = mdatoms->chargeA;
1208 krf = _mm256_set1_pd(fr->ic->k_rf);
1209 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
1210 crf = _mm256_set1_pd(fr->ic->c_rf);
1211 nvdwtype = fr->ntype;
1212 vdwparam = fr->nbfp;
1213 vdwtype = mdatoms->typeA;
1215 vftab = kernel_data->table_vdw->data;
1216 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
1218 /* Setup water-specific parameters */
1219 inr = nlist->iinr[0];
1220 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1221 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1222 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
1223 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1225 jq1 = _mm256_set1_pd(charge[inr+1]);
1226 jq2 = _mm256_set1_pd(charge[inr+2]);
1227 jq3 = _mm256_set1_pd(charge[inr+3]);
1228 vdwjidx0A = 2*vdwtype[inr+0];
1229 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
1230 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
1231 qq11 = _mm256_mul_pd(iq1,jq1);
1232 qq12 = _mm256_mul_pd(iq1,jq2);
1233 qq13 = _mm256_mul_pd(iq1,jq3);
1234 qq21 = _mm256_mul_pd(iq2,jq1);
1235 qq22 = _mm256_mul_pd(iq2,jq2);
1236 qq23 = _mm256_mul_pd(iq2,jq3);
1237 qq31 = _mm256_mul_pd(iq3,jq1);
1238 qq32 = _mm256_mul_pd(iq3,jq2);
1239 qq33 = _mm256_mul_pd(iq3,jq3);
1241 /* Avoid stupid compiler warnings */
1242 jnrA = jnrB = jnrC = jnrD = 0;
1243 j_coord_offsetA = 0;
1244 j_coord_offsetB = 0;
1245 j_coord_offsetC = 0;
1246 j_coord_offsetD = 0;
1251 for(iidx=0;iidx<4*DIM;iidx++)
1253 scratch[iidx] = 0.0;
1256 /* Start outer loop over neighborlists */
1257 for(iidx=0; iidx<nri; iidx++)
1259 /* Load shift vector for this list */
1260 i_shift_offset = DIM*shiftidx[iidx];
1262 /* Load limits for loop over neighbors */
1263 j_index_start = jindex[iidx];
1264 j_index_end = jindex[iidx+1];
1266 /* Get outer coordinate index */
1268 i_coord_offset = DIM*inr;
1270 /* Load i particle coords and add shift vector */
1271 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1272 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1274 fix0 = _mm256_setzero_pd();
1275 fiy0 = _mm256_setzero_pd();
1276 fiz0 = _mm256_setzero_pd();
1277 fix1 = _mm256_setzero_pd();
1278 fiy1 = _mm256_setzero_pd();
1279 fiz1 = _mm256_setzero_pd();
1280 fix2 = _mm256_setzero_pd();
1281 fiy2 = _mm256_setzero_pd();
1282 fiz2 = _mm256_setzero_pd();
1283 fix3 = _mm256_setzero_pd();
1284 fiy3 = _mm256_setzero_pd();
1285 fiz3 = _mm256_setzero_pd();
1287 /* Start inner kernel loop */
1288 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1291 /* Get j neighbor index, and coordinate index */
1293 jnrB = jjnr[jidx+1];
1294 jnrC = jjnr[jidx+2];
1295 jnrD = jjnr[jidx+3];
1296 j_coord_offsetA = DIM*jnrA;
1297 j_coord_offsetB = DIM*jnrB;
1298 j_coord_offsetC = DIM*jnrC;
1299 j_coord_offsetD = DIM*jnrD;
1301 /* load j atom coordinates */
1302 gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1303 x+j_coord_offsetC,x+j_coord_offsetD,
1304 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1305 &jy2,&jz2,&jx3,&jy3,&jz3);
1307 /* Calculate displacement vector */
1308 dx00 = _mm256_sub_pd(ix0,jx0);
1309 dy00 = _mm256_sub_pd(iy0,jy0);
1310 dz00 = _mm256_sub_pd(iz0,jz0);
1311 dx11 = _mm256_sub_pd(ix1,jx1);
1312 dy11 = _mm256_sub_pd(iy1,jy1);
1313 dz11 = _mm256_sub_pd(iz1,jz1);
1314 dx12 = _mm256_sub_pd(ix1,jx2);
1315 dy12 = _mm256_sub_pd(iy1,jy2);
1316 dz12 = _mm256_sub_pd(iz1,jz2);
1317 dx13 = _mm256_sub_pd(ix1,jx3);
1318 dy13 = _mm256_sub_pd(iy1,jy3);
1319 dz13 = _mm256_sub_pd(iz1,jz3);
1320 dx21 = _mm256_sub_pd(ix2,jx1);
1321 dy21 = _mm256_sub_pd(iy2,jy1);
1322 dz21 = _mm256_sub_pd(iz2,jz1);
1323 dx22 = _mm256_sub_pd(ix2,jx2);
1324 dy22 = _mm256_sub_pd(iy2,jy2);
1325 dz22 = _mm256_sub_pd(iz2,jz2);
1326 dx23 = _mm256_sub_pd(ix2,jx3);
1327 dy23 = _mm256_sub_pd(iy2,jy3);
1328 dz23 = _mm256_sub_pd(iz2,jz3);
1329 dx31 = _mm256_sub_pd(ix3,jx1);
1330 dy31 = _mm256_sub_pd(iy3,jy1);
1331 dz31 = _mm256_sub_pd(iz3,jz1);
1332 dx32 = _mm256_sub_pd(ix3,jx2);
1333 dy32 = _mm256_sub_pd(iy3,jy2);
1334 dz32 = _mm256_sub_pd(iz3,jz2);
1335 dx33 = _mm256_sub_pd(ix3,jx3);
1336 dy33 = _mm256_sub_pd(iy3,jy3);
1337 dz33 = _mm256_sub_pd(iz3,jz3);
1339 /* Calculate squared distance and things based on it */
1340 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1341 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1342 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1343 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
1344 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1345 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1346 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
1347 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
1348 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
1349 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
1351 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1352 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1353 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1354 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
1355 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1356 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1357 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
1358 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
1359 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
1360 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
1362 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1363 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1364 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
1365 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1366 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1367 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
1368 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
1369 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
1370 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
1372 fjx0 = _mm256_setzero_pd();
1373 fjy0 = _mm256_setzero_pd();
1374 fjz0 = _mm256_setzero_pd();
1375 fjx1 = _mm256_setzero_pd();
1376 fjy1 = _mm256_setzero_pd();
1377 fjz1 = _mm256_setzero_pd();
1378 fjx2 = _mm256_setzero_pd();
1379 fjy2 = _mm256_setzero_pd();
1380 fjz2 = _mm256_setzero_pd();
1381 fjx3 = _mm256_setzero_pd();
1382 fjy3 = _mm256_setzero_pd();
1383 fjz3 = _mm256_setzero_pd();
1385 /**************************
1386 * CALCULATE INTERACTIONS *
1387 **************************/
1389 r00 = _mm256_mul_pd(rsq00,rinv00);
1391 /* Calculate table index by multiplying r with table scale and truncate to integer */
1392 rt = _mm256_mul_pd(r00,vftabscale);
1393 vfitab = _mm256_cvttpd_epi32(rt);
1394 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1395 vfitab = _mm_slli_epi32(vfitab,3);
1397 /* CUBIC SPLINE TABLE DISPERSION */
1398 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1399 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1400 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1401 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1402 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1403 Heps = _mm256_mul_pd(vfeps,H);
1404 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1405 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1406 fvdw6 = _mm256_mul_pd(c6_00,FF);
1408 /* CUBIC SPLINE TABLE REPULSION */
1409 vfitab = _mm_add_epi32(vfitab,ifour);
1410 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1411 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1412 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1413 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1414 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1415 Heps = _mm256_mul_pd(vfeps,H);
1416 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1417 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1418 fvdw12 = _mm256_mul_pd(c12_00,FF);
1419 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1423 /* Calculate temporary vectorial force */
1424 tx = _mm256_mul_pd(fscal,dx00);
1425 ty = _mm256_mul_pd(fscal,dy00);
1426 tz = _mm256_mul_pd(fscal,dz00);
1428 /* Update vectorial force */
1429 fix0 = _mm256_add_pd(fix0,tx);
1430 fiy0 = _mm256_add_pd(fiy0,ty);
1431 fiz0 = _mm256_add_pd(fiz0,tz);
1433 fjx0 = _mm256_add_pd(fjx0,tx);
1434 fjy0 = _mm256_add_pd(fjy0,ty);
1435 fjz0 = _mm256_add_pd(fjz0,tz);
1437 /**************************
1438 * CALCULATE INTERACTIONS *
1439 **************************/
1441 /* REACTION-FIELD ELECTROSTATICS */
1442 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
1446 /* Calculate temporary vectorial force */
1447 tx = _mm256_mul_pd(fscal,dx11);
1448 ty = _mm256_mul_pd(fscal,dy11);
1449 tz = _mm256_mul_pd(fscal,dz11);
1451 /* Update vectorial force */
1452 fix1 = _mm256_add_pd(fix1,tx);
1453 fiy1 = _mm256_add_pd(fiy1,ty);
1454 fiz1 = _mm256_add_pd(fiz1,tz);
1456 fjx1 = _mm256_add_pd(fjx1,tx);
1457 fjy1 = _mm256_add_pd(fjy1,ty);
1458 fjz1 = _mm256_add_pd(fjz1,tz);
1460 /**************************
1461 * CALCULATE INTERACTIONS *
1462 **************************/
1464 /* REACTION-FIELD ELECTROSTATICS */
1465 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
1469 /* Calculate temporary vectorial force */
1470 tx = _mm256_mul_pd(fscal,dx12);
1471 ty = _mm256_mul_pd(fscal,dy12);
1472 tz = _mm256_mul_pd(fscal,dz12);
1474 /* Update vectorial force */
1475 fix1 = _mm256_add_pd(fix1,tx);
1476 fiy1 = _mm256_add_pd(fiy1,ty);
1477 fiz1 = _mm256_add_pd(fiz1,tz);
1479 fjx2 = _mm256_add_pd(fjx2,tx);
1480 fjy2 = _mm256_add_pd(fjy2,ty);
1481 fjz2 = _mm256_add_pd(fjz2,tz);
1483 /**************************
1484 * CALCULATE INTERACTIONS *
1485 **************************/
1487 /* REACTION-FIELD ELECTROSTATICS */
1488 felec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
1492 /* Calculate temporary vectorial force */
1493 tx = _mm256_mul_pd(fscal,dx13);
1494 ty = _mm256_mul_pd(fscal,dy13);
1495 tz = _mm256_mul_pd(fscal,dz13);
1497 /* Update vectorial force */
1498 fix1 = _mm256_add_pd(fix1,tx);
1499 fiy1 = _mm256_add_pd(fiy1,ty);
1500 fiz1 = _mm256_add_pd(fiz1,tz);
1502 fjx3 = _mm256_add_pd(fjx3,tx);
1503 fjy3 = _mm256_add_pd(fjy3,ty);
1504 fjz3 = _mm256_add_pd(fjz3,tz);
1506 /**************************
1507 * CALCULATE INTERACTIONS *
1508 **************************/
1510 /* REACTION-FIELD ELECTROSTATICS */
1511 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1515 /* Calculate temporary vectorial force */
1516 tx = _mm256_mul_pd(fscal,dx21);
1517 ty = _mm256_mul_pd(fscal,dy21);
1518 tz = _mm256_mul_pd(fscal,dz21);
1520 /* Update vectorial force */
1521 fix2 = _mm256_add_pd(fix2,tx);
1522 fiy2 = _mm256_add_pd(fiy2,ty);
1523 fiz2 = _mm256_add_pd(fiz2,tz);
1525 fjx1 = _mm256_add_pd(fjx1,tx);
1526 fjy1 = _mm256_add_pd(fjy1,ty);
1527 fjz1 = _mm256_add_pd(fjz1,tz);
1529 /**************************
1530 * CALCULATE INTERACTIONS *
1531 **************************/
1533 /* REACTION-FIELD ELECTROSTATICS */
1534 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1538 /* Calculate temporary vectorial force */
1539 tx = _mm256_mul_pd(fscal,dx22);
1540 ty = _mm256_mul_pd(fscal,dy22);
1541 tz = _mm256_mul_pd(fscal,dz22);
1543 /* Update vectorial force */
1544 fix2 = _mm256_add_pd(fix2,tx);
1545 fiy2 = _mm256_add_pd(fiy2,ty);
1546 fiz2 = _mm256_add_pd(fiz2,tz);
1548 fjx2 = _mm256_add_pd(fjx2,tx);
1549 fjy2 = _mm256_add_pd(fjy2,ty);
1550 fjz2 = _mm256_add_pd(fjz2,tz);
1552 /**************************
1553 * CALCULATE INTERACTIONS *
1554 **************************/
1556 /* REACTION-FIELD ELECTROSTATICS */
1557 felec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
1561 /* Calculate temporary vectorial force */
1562 tx = _mm256_mul_pd(fscal,dx23);
1563 ty = _mm256_mul_pd(fscal,dy23);
1564 tz = _mm256_mul_pd(fscal,dz23);
1566 /* Update vectorial force */
1567 fix2 = _mm256_add_pd(fix2,tx);
1568 fiy2 = _mm256_add_pd(fiy2,ty);
1569 fiz2 = _mm256_add_pd(fiz2,tz);
1571 fjx3 = _mm256_add_pd(fjx3,tx);
1572 fjy3 = _mm256_add_pd(fjy3,ty);
1573 fjz3 = _mm256_add_pd(fjz3,tz);
1575 /**************************
1576 * CALCULATE INTERACTIONS *
1577 **************************/
1579 /* REACTION-FIELD ELECTROSTATICS */
1580 felec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
1584 /* Calculate temporary vectorial force */
1585 tx = _mm256_mul_pd(fscal,dx31);
1586 ty = _mm256_mul_pd(fscal,dy31);
1587 tz = _mm256_mul_pd(fscal,dz31);
1589 /* Update vectorial force */
1590 fix3 = _mm256_add_pd(fix3,tx);
1591 fiy3 = _mm256_add_pd(fiy3,ty);
1592 fiz3 = _mm256_add_pd(fiz3,tz);
1594 fjx1 = _mm256_add_pd(fjx1,tx);
1595 fjy1 = _mm256_add_pd(fjy1,ty);
1596 fjz1 = _mm256_add_pd(fjz1,tz);
1598 /**************************
1599 * CALCULATE INTERACTIONS *
1600 **************************/
1602 /* REACTION-FIELD ELECTROSTATICS */
1603 felec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
1607 /* Calculate temporary vectorial force */
1608 tx = _mm256_mul_pd(fscal,dx32);
1609 ty = _mm256_mul_pd(fscal,dy32);
1610 tz = _mm256_mul_pd(fscal,dz32);
1612 /* Update vectorial force */
1613 fix3 = _mm256_add_pd(fix3,tx);
1614 fiy3 = _mm256_add_pd(fiy3,ty);
1615 fiz3 = _mm256_add_pd(fiz3,tz);
1617 fjx2 = _mm256_add_pd(fjx2,tx);
1618 fjy2 = _mm256_add_pd(fjy2,ty);
1619 fjz2 = _mm256_add_pd(fjz2,tz);
1621 /**************************
1622 * CALCULATE INTERACTIONS *
1623 **************************/
1625 /* REACTION-FIELD ELECTROSTATICS */
1626 felec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
1630 /* Calculate temporary vectorial force */
1631 tx = _mm256_mul_pd(fscal,dx33);
1632 ty = _mm256_mul_pd(fscal,dy33);
1633 tz = _mm256_mul_pd(fscal,dz33);
1635 /* Update vectorial force */
1636 fix3 = _mm256_add_pd(fix3,tx);
1637 fiy3 = _mm256_add_pd(fiy3,ty);
1638 fiz3 = _mm256_add_pd(fiz3,tz);
1640 fjx3 = _mm256_add_pd(fjx3,tx);
1641 fjy3 = _mm256_add_pd(fjy3,ty);
1642 fjz3 = _mm256_add_pd(fjz3,tz);
1644 fjptrA = f+j_coord_offsetA;
1645 fjptrB = f+j_coord_offsetB;
1646 fjptrC = f+j_coord_offsetC;
1647 fjptrD = f+j_coord_offsetD;
1649 gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1650 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1651 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1653 /* Inner loop uses 294 flops */
1656 if(jidx<j_index_end)
1659 /* Get j neighbor index, and coordinate index */
1660 jnrlistA = jjnr[jidx];
1661 jnrlistB = jjnr[jidx+1];
1662 jnrlistC = jjnr[jidx+2];
1663 jnrlistD = jjnr[jidx+3];
1664 /* Sign of each element will be negative for non-real atoms.
1665 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1666 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1668 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1670 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1671 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1672 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1674 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1675 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1676 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1677 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1678 j_coord_offsetA = DIM*jnrA;
1679 j_coord_offsetB = DIM*jnrB;
1680 j_coord_offsetC = DIM*jnrC;
1681 j_coord_offsetD = DIM*jnrD;
1683 /* load j atom coordinates */
1684 gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1685 x+j_coord_offsetC,x+j_coord_offsetD,
1686 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1687 &jy2,&jz2,&jx3,&jy3,&jz3);
1689 /* Calculate displacement vector */
1690 dx00 = _mm256_sub_pd(ix0,jx0);
1691 dy00 = _mm256_sub_pd(iy0,jy0);
1692 dz00 = _mm256_sub_pd(iz0,jz0);
1693 dx11 = _mm256_sub_pd(ix1,jx1);
1694 dy11 = _mm256_sub_pd(iy1,jy1);
1695 dz11 = _mm256_sub_pd(iz1,jz1);
1696 dx12 = _mm256_sub_pd(ix1,jx2);
1697 dy12 = _mm256_sub_pd(iy1,jy2);
1698 dz12 = _mm256_sub_pd(iz1,jz2);
1699 dx13 = _mm256_sub_pd(ix1,jx3);
1700 dy13 = _mm256_sub_pd(iy1,jy3);
1701 dz13 = _mm256_sub_pd(iz1,jz3);
1702 dx21 = _mm256_sub_pd(ix2,jx1);
1703 dy21 = _mm256_sub_pd(iy2,jy1);
1704 dz21 = _mm256_sub_pd(iz2,jz1);
1705 dx22 = _mm256_sub_pd(ix2,jx2);
1706 dy22 = _mm256_sub_pd(iy2,jy2);
1707 dz22 = _mm256_sub_pd(iz2,jz2);
1708 dx23 = _mm256_sub_pd(ix2,jx3);
1709 dy23 = _mm256_sub_pd(iy2,jy3);
1710 dz23 = _mm256_sub_pd(iz2,jz3);
1711 dx31 = _mm256_sub_pd(ix3,jx1);
1712 dy31 = _mm256_sub_pd(iy3,jy1);
1713 dz31 = _mm256_sub_pd(iz3,jz1);
1714 dx32 = _mm256_sub_pd(ix3,jx2);
1715 dy32 = _mm256_sub_pd(iy3,jy2);
1716 dz32 = _mm256_sub_pd(iz3,jz2);
1717 dx33 = _mm256_sub_pd(ix3,jx3);
1718 dy33 = _mm256_sub_pd(iy3,jy3);
1719 dz33 = _mm256_sub_pd(iz3,jz3);
1721 /* Calculate squared distance and things based on it */
1722 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1723 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1724 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1725 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
1726 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1727 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1728 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
1729 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
1730 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
1731 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
1733 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1734 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1735 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1736 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
1737 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1738 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1739 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
1740 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
1741 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
1742 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
1744 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1745 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1746 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
1747 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1748 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1749 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
1750 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
1751 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
1752 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
1754 fjx0 = _mm256_setzero_pd();
1755 fjy0 = _mm256_setzero_pd();
1756 fjz0 = _mm256_setzero_pd();
1757 fjx1 = _mm256_setzero_pd();
1758 fjy1 = _mm256_setzero_pd();
1759 fjz1 = _mm256_setzero_pd();
1760 fjx2 = _mm256_setzero_pd();
1761 fjy2 = _mm256_setzero_pd();
1762 fjz2 = _mm256_setzero_pd();
1763 fjx3 = _mm256_setzero_pd();
1764 fjy3 = _mm256_setzero_pd();
1765 fjz3 = _mm256_setzero_pd();
1767 /**************************
1768 * CALCULATE INTERACTIONS *
1769 **************************/
1771 r00 = _mm256_mul_pd(rsq00,rinv00);
1772 r00 = _mm256_andnot_pd(dummy_mask,r00);
1774 /* Calculate table index by multiplying r with table scale and truncate to integer */
1775 rt = _mm256_mul_pd(r00,vftabscale);
1776 vfitab = _mm256_cvttpd_epi32(rt);
1777 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1778 vfitab = _mm_slli_epi32(vfitab,3);
1780 /* CUBIC SPLINE TABLE DISPERSION */
1781 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1782 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1783 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1784 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1785 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1786 Heps = _mm256_mul_pd(vfeps,H);
1787 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1788 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1789 fvdw6 = _mm256_mul_pd(c6_00,FF);
1791 /* CUBIC SPLINE TABLE REPULSION */
1792 vfitab = _mm_add_epi32(vfitab,ifour);
1793 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1794 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1795 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1796 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1797 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1798 Heps = _mm256_mul_pd(vfeps,H);
1799 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1800 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1801 fvdw12 = _mm256_mul_pd(c12_00,FF);
1802 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1806 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1808 /* Calculate temporary vectorial force */
1809 tx = _mm256_mul_pd(fscal,dx00);
1810 ty = _mm256_mul_pd(fscal,dy00);
1811 tz = _mm256_mul_pd(fscal,dz00);
1813 /* Update vectorial force */
1814 fix0 = _mm256_add_pd(fix0,tx);
1815 fiy0 = _mm256_add_pd(fiy0,ty);
1816 fiz0 = _mm256_add_pd(fiz0,tz);
1818 fjx0 = _mm256_add_pd(fjx0,tx);
1819 fjy0 = _mm256_add_pd(fjy0,ty);
1820 fjz0 = _mm256_add_pd(fjz0,tz);
1822 /**************************
1823 * CALCULATE INTERACTIONS *
1824 **************************/
1826 /* REACTION-FIELD ELECTROSTATICS */
1827 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
1831 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1833 /* Calculate temporary vectorial force */
1834 tx = _mm256_mul_pd(fscal,dx11);
1835 ty = _mm256_mul_pd(fscal,dy11);
1836 tz = _mm256_mul_pd(fscal,dz11);
1838 /* Update vectorial force */
1839 fix1 = _mm256_add_pd(fix1,tx);
1840 fiy1 = _mm256_add_pd(fiy1,ty);
1841 fiz1 = _mm256_add_pd(fiz1,tz);
1843 fjx1 = _mm256_add_pd(fjx1,tx);
1844 fjy1 = _mm256_add_pd(fjy1,ty);
1845 fjz1 = _mm256_add_pd(fjz1,tz);
1847 /**************************
1848 * CALCULATE INTERACTIONS *
1849 **************************/
1851 /* REACTION-FIELD ELECTROSTATICS */
1852 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
1856 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1858 /* Calculate temporary vectorial force */
1859 tx = _mm256_mul_pd(fscal,dx12);
1860 ty = _mm256_mul_pd(fscal,dy12);
1861 tz = _mm256_mul_pd(fscal,dz12);
1863 /* Update vectorial force */
1864 fix1 = _mm256_add_pd(fix1,tx);
1865 fiy1 = _mm256_add_pd(fiy1,ty);
1866 fiz1 = _mm256_add_pd(fiz1,tz);
1868 fjx2 = _mm256_add_pd(fjx2,tx);
1869 fjy2 = _mm256_add_pd(fjy2,ty);
1870 fjz2 = _mm256_add_pd(fjz2,tz);
1872 /**************************
1873 * CALCULATE INTERACTIONS *
1874 **************************/
1876 /* REACTION-FIELD ELECTROSTATICS */
1877 felec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
1881 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1883 /* Calculate temporary vectorial force */
1884 tx = _mm256_mul_pd(fscal,dx13);
1885 ty = _mm256_mul_pd(fscal,dy13);
1886 tz = _mm256_mul_pd(fscal,dz13);
1888 /* Update vectorial force */
1889 fix1 = _mm256_add_pd(fix1,tx);
1890 fiy1 = _mm256_add_pd(fiy1,ty);
1891 fiz1 = _mm256_add_pd(fiz1,tz);
1893 fjx3 = _mm256_add_pd(fjx3,tx);
1894 fjy3 = _mm256_add_pd(fjy3,ty);
1895 fjz3 = _mm256_add_pd(fjz3,tz);
1897 /**************************
1898 * CALCULATE INTERACTIONS *
1899 **************************/
1901 /* REACTION-FIELD ELECTROSTATICS */
1902 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1906 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1908 /* Calculate temporary vectorial force */
1909 tx = _mm256_mul_pd(fscal,dx21);
1910 ty = _mm256_mul_pd(fscal,dy21);
1911 tz = _mm256_mul_pd(fscal,dz21);
1913 /* Update vectorial force */
1914 fix2 = _mm256_add_pd(fix2,tx);
1915 fiy2 = _mm256_add_pd(fiy2,ty);
1916 fiz2 = _mm256_add_pd(fiz2,tz);
1918 fjx1 = _mm256_add_pd(fjx1,tx);
1919 fjy1 = _mm256_add_pd(fjy1,ty);
1920 fjz1 = _mm256_add_pd(fjz1,tz);
1922 /**************************
1923 * CALCULATE INTERACTIONS *
1924 **************************/
1926 /* REACTION-FIELD ELECTROSTATICS */
1927 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1931 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1933 /* Calculate temporary vectorial force */
1934 tx = _mm256_mul_pd(fscal,dx22);
1935 ty = _mm256_mul_pd(fscal,dy22);
1936 tz = _mm256_mul_pd(fscal,dz22);
1938 /* Update vectorial force */
1939 fix2 = _mm256_add_pd(fix2,tx);
1940 fiy2 = _mm256_add_pd(fiy2,ty);
1941 fiz2 = _mm256_add_pd(fiz2,tz);
1943 fjx2 = _mm256_add_pd(fjx2,tx);
1944 fjy2 = _mm256_add_pd(fjy2,ty);
1945 fjz2 = _mm256_add_pd(fjz2,tz);
1947 /**************************
1948 * CALCULATE INTERACTIONS *
1949 **************************/
1951 /* REACTION-FIELD ELECTROSTATICS */
1952 felec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
1956 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1958 /* Calculate temporary vectorial force */
1959 tx = _mm256_mul_pd(fscal,dx23);
1960 ty = _mm256_mul_pd(fscal,dy23);
1961 tz = _mm256_mul_pd(fscal,dz23);
1963 /* Update vectorial force */
1964 fix2 = _mm256_add_pd(fix2,tx);
1965 fiy2 = _mm256_add_pd(fiy2,ty);
1966 fiz2 = _mm256_add_pd(fiz2,tz);
1968 fjx3 = _mm256_add_pd(fjx3,tx);
1969 fjy3 = _mm256_add_pd(fjy3,ty);
1970 fjz3 = _mm256_add_pd(fjz3,tz);
1972 /**************************
1973 * CALCULATE INTERACTIONS *
1974 **************************/
1976 /* REACTION-FIELD ELECTROSTATICS */
1977 felec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
1981 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1983 /* Calculate temporary vectorial force */
1984 tx = _mm256_mul_pd(fscal,dx31);
1985 ty = _mm256_mul_pd(fscal,dy31);
1986 tz = _mm256_mul_pd(fscal,dz31);
1988 /* Update vectorial force */
1989 fix3 = _mm256_add_pd(fix3,tx);
1990 fiy3 = _mm256_add_pd(fiy3,ty);
1991 fiz3 = _mm256_add_pd(fiz3,tz);
1993 fjx1 = _mm256_add_pd(fjx1,tx);
1994 fjy1 = _mm256_add_pd(fjy1,ty);
1995 fjz1 = _mm256_add_pd(fjz1,tz);
1997 /**************************
1998 * CALCULATE INTERACTIONS *
1999 **************************/
2001 /* REACTION-FIELD ELECTROSTATICS */
2002 felec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
2006 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2008 /* Calculate temporary vectorial force */
2009 tx = _mm256_mul_pd(fscal,dx32);
2010 ty = _mm256_mul_pd(fscal,dy32);
2011 tz = _mm256_mul_pd(fscal,dz32);
2013 /* Update vectorial force */
2014 fix3 = _mm256_add_pd(fix3,tx);
2015 fiy3 = _mm256_add_pd(fiy3,ty);
2016 fiz3 = _mm256_add_pd(fiz3,tz);
2018 fjx2 = _mm256_add_pd(fjx2,tx);
2019 fjy2 = _mm256_add_pd(fjy2,ty);
2020 fjz2 = _mm256_add_pd(fjz2,tz);
2022 /**************************
2023 * CALCULATE INTERACTIONS *
2024 **************************/
2026 /* REACTION-FIELD ELECTROSTATICS */
2027 felec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
2031 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2033 /* Calculate temporary vectorial force */
2034 tx = _mm256_mul_pd(fscal,dx33);
2035 ty = _mm256_mul_pd(fscal,dy33);
2036 tz = _mm256_mul_pd(fscal,dz33);
2038 /* Update vectorial force */
2039 fix3 = _mm256_add_pd(fix3,tx);
2040 fiy3 = _mm256_add_pd(fiy3,ty);
2041 fiz3 = _mm256_add_pd(fiz3,tz);
2043 fjx3 = _mm256_add_pd(fjx3,tx);
2044 fjy3 = _mm256_add_pd(fjy3,ty);
2045 fjz3 = _mm256_add_pd(fjz3,tz);
2047 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2048 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2049 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2050 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2052 gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
2053 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2054 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2056 /* Inner loop uses 295 flops */
2059 /* End of innermost loop */
2061 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2062 f+i_coord_offset,fshift+i_shift_offset);
2064 /* Increment number of inner iterations */
2065 inneriter += j_index_end - j_index_start;
2067 /* Outer loop uses 24 flops */
2070 /* Increment number of outer iterations */
2073 /* Update outer/inner flops */
2075 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*295);