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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_GeomW3W3_VF_avx_256_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRF_VdwCSTab_GeomW3W3_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 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
93 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
94 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
95 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
96 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
97 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
98 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
99 __m256d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
100 __m256d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
101 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
102 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
103 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
104 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
105 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
106 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
107 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
110 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
113 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
114 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
116 __m128i ifour = _mm_set1_epi32(4);
117 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
119 __m256d dummy_mask,cutoff_mask;
120 __m128 tmpmask0,tmpmask1;
121 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
122 __m256d one = _mm256_set1_pd(1.0);
123 __m256d two = _mm256_set1_pd(2.0);
129 jindex = nlist->jindex;
131 shiftidx = nlist->shift;
133 shiftvec = fr->shift_vec[0];
134 fshift = fr->fshift[0];
135 facel = _mm256_set1_pd(fr->epsfac);
136 charge = mdatoms->chargeA;
137 krf = _mm256_set1_pd(fr->ic->k_rf);
138 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
139 crf = _mm256_set1_pd(fr->ic->c_rf);
140 nvdwtype = fr->ntype;
142 vdwtype = mdatoms->typeA;
144 vftab = kernel_data->table_vdw->data;
145 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
147 /* Setup water-specific parameters */
148 inr = nlist->iinr[0];
149 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
150 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
151 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
152 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
154 jq0 = _mm256_set1_pd(charge[inr+0]);
155 jq1 = _mm256_set1_pd(charge[inr+1]);
156 jq2 = _mm256_set1_pd(charge[inr+2]);
157 vdwjidx0A = 2*vdwtype[inr+0];
158 qq00 = _mm256_mul_pd(iq0,jq0);
159 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
160 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
161 qq01 = _mm256_mul_pd(iq0,jq1);
162 qq02 = _mm256_mul_pd(iq0,jq2);
163 qq10 = _mm256_mul_pd(iq1,jq0);
164 qq11 = _mm256_mul_pd(iq1,jq1);
165 qq12 = _mm256_mul_pd(iq1,jq2);
166 qq20 = _mm256_mul_pd(iq2,jq0);
167 qq21 = _mm256_mul_pd(iq2,jq1);
168 qq22 = _mm256_mul_pd(iq2,jq2);
170 /* Avoid stupid compiler warnings */
171 jnrA = jnrB = jnrC = jnrD = 0;
180 for(iidx=0;iidx<4*DIM;iidx++)
185 /* Start outer loop over neighborlists */
186 for(iidx=0; iidx<nri; iidx++)
188 /* Load shift vector for this list */
189 i_shift_offset = DIM*shiftidx[iidx];
191 /* Load limits for loop over neighbors */
192 j_index_start = jindex[iidx];
193 j_index_end = jindex[iidx+1];
195 /* Get outer coordinate index */
197 i_coord_offset = DIM*inr;
199 /* Load i particle coords and add shift vector */
200 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
201 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
203 fix0 = _mm256_setzero_pd();
204 fiy0 = _mm256_setzero_pd();
205 fiz0 = _mm256_setzero_pd();
206 fix1 = _mm256_setzero_pd();
207 fiy1 = _mm256_setzero_pd();
208 fiz1 = _mm256_setzero_pd();
209 fix2 = _mm256_setzero_pd();
210 fiy2 = _mm256_setzero_pd();
211 fiz2 = _mm256_setzero_pd();
213 /* Reset potential sums */
214 velecsum = _mm256_setzero_pd();
215 vvdwsum = _mm256_setzero_pd();
217 /* Start inner kernel loop */
218 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
221 /* Get j neighbor index, and coordinate index */
226 j_coord_offsetA = DIM*jnrA;
227 j_coord_offsetB = DIM*jnrB;
228 j_coord_offsetC = DIM*jnrC;
229 j_coord_offsetD = DIM*jnrD;
231 /* load j atom coordinates */
232 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
233 x+j_coord_offsetC,x+j_coord_offsetD,
234 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
236 /* Calculate displacement vector */
237 dx00 = _mm256_sub_pd(ix0,jx0);
238 dy00 = _mm256_sub_pd(iy0,jy0);
239 dz00 = _mm256_sub_pd(iz0,jz0);
240 dx01 = _mm256_sub_pd(ix0,jx1);
241 dy01 = _mm256_sub_pd(iy0,jy1);
242 dz01 = _mm256_sub_pd(iz0,jz1);
243 dx02 = _mm256_sub_pd(ix0,jx2);
244 dy02 = _mm256_sub_pd(iy0,jy2);
245 dz02 = _mm256_sub_pd(iz0,jz2);
246 dx10 = _mm256_sub_pd(ix1,jx0);
247 dy10 = _mm256_sub_pd(iy1,jy0);
248 dz10 = _mm256_sub_pd(iz1,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 dx20 = _mm256_sub_pd(ix2,jx0);
256 dy20 = _mm256_sub_pd(iy2,jy0);
257 dz20 = _mm256_sub_pd(iz2,jz0);
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);
265 /* Calculate squared distance and things based on it */
266 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
267 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
268 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
269 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
270 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
271 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
272 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
273 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
274 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
276 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
277 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
278 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
279 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
280 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
281 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
282 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
283 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
284 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
286 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
287 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
288 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
289 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
290 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
291 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
292 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
293 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
294 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
296 fjx0 = _mm256_setzero_pd();
297 fjy0 = _mm256_setzero_pd();
298 fjz0 = _mm256_setzero_pd();
299 fjx1 = _mm256_setzero_pd();
300 fjy1 = _mm256_setzero_pd();
301 fjz1 = _mm256_setzero_pd();
302 fjx2 = _mm256_setzero_pd();
303 fjy2 = _mm256_setzero_pd();
304 fjz2 = _mm256_setzero_pd();
306 /**************************
307 * CALCULATE INTERACTIONS *
308 **************************/
310 r00 = _mm256_mul_pd(rsq00,rinv00);
312 /* Calculate table index by multiplying r with table scale and truncate to integer */
313 rt = _mm256_mul_pd(r00,vftabscale);
314 vfitab = _mm256_cvttpd_epi32(rt);
315 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
316 vfitab = _mm_slli_epi32(vfitab,3);
318 /* REACTION-FIELD ELECTROSTATICS */
319 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
320 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
322 /* CUBIC SPLINE TABLE DISPERSION */
323 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
324 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
325 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
326 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
327 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
328 Heps = _mm256_mul_pd(vfeps,H);
329 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
330 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
331 vvdw6 = _mm256_mul_pd(c6_00,VV);
332 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
333 fvdw6 = _mm256_mul_pd(c6_00,FF);
335 /* CUBIC SPLINE TABLE REPULSION */
336 vfitab = _mm_add_epi32(vfitab,ifour);
337 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
338 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
339 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
340 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
341 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
342 Heps = _mm256_mul_pd(vfeps,H);
343 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
344 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
345 vvdw12 = _mm256_mul_pd(c12_00,VV);
346 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
347 fvdw12 = _mm256_mul_pd(c12_00,FF);
348 vvdw = _mm256_add_pd(vvdw12,vvdw6);
349 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
351 /* Update potential sum for this i atom from the interaction with this j atom. */
352 velecsum = _mm256_add_pd(velecsum,velec);
353 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
355 fscal = _mm256_add_pd(felec,fvdw);
357 /* Calculate temporary vectorial force */
358 tx = _mm256_mul_pd(fscal,dx00);
359 ty = _mm256_mul_pd(fscal,dy00);
360 tz = _mm256_mul_pd(fscal,dz00);
362 /* Update vectorial force */
363 fix0 = _mm256_add_pd(fix0,tx);
364 fiy0 = _mm256_add_pd(fiy0,ty);
365 fiz0 = _mm256_add_pd(fiz0,tz);
367 fjx0 = _mm256_add_pd(fjx0,tx);
368 fjy0 = _mm256_add_pd(fjy0,ty);
369 fjz0 = _mm256_add_pd(fjz0,tz);
371 /**************************
372 * CALCULATE INTERACTIONS *
373 **************************/
375 /* REACTION-FIELD ELECTROSTATICS */
376 velec = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_add_pd(rinv01,_mm256_mul_pd(krf,rsq01)),crf));
377 felec = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
379 /* Update potential sum for this i atom from the interaction with this j atom. */
380 velecsum = _mm256_add_pd(velecsum,velec);
384 /* Calculate temporary vectorial force */
385 tx = _mm256_mul_pd(fscal,dx01);
386 ty = _mm256_mul_pd(fscal,dy01);
387 tz = _mm256_mul_pd(fscal,dz01);
389 /* Update vectorial force */
390 fix0 = _mm256_add_pd(fix0,tx);
391 fiy0 = _mm256_add_pd(fiy0,ty);
392 fiz0 = _mm256_add_pd(fiz0,tz);
394 fjx1 = _mm256_add_pd(fjx1,tx);
395 fjy1 = _mm256_add_pd(fjy1,ty);
396 fjz1 = _mm256_add_pd(fjz1,tz);
398 /**************************
399 * CALCULATE INTERACTIONS *
400 **************************/
402 /* REACTION-FIELD ELECTROSTATICS */
403 velec = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_add_pd(rinv02,_mm256_mul_pd(krf,rsq02)),crf));
404 felec = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
406 /* Update potential sum for this i atom from the interaction with this j atom. */
407 velecsum = _mm256_add_pd(velecsum,velec);
411 /* Calculate temporary vectorial force */
412 tx = _mm256_mul_pd(fscal,dx02);
413 ty = _mm256_mul_pd(fscal,dy02);
414 tz = _mm256_mul_pd(fscal,dz02);
416 /* Update vectorial force */
417 fix0 = _mm256_add_pd(fix0,tx);
418 fiy0 = _mm256_add_pd(fiy0,ty);
419 fiz0 = _mm256_add_pd(fiz0,tz);
421 fjx2 = _mm256_add_pd(fjx2,tx);
422 fjy2 = _mm256_add_pd(fjy2,ty);
423 fjz2 = _mm256_add_pd(fjz2,tz);
425 /**************************
426 * CALCULATE INTERACTIONS *
427 **************************/
429 /* REACTION-FIELD ELECTROSTATICS */
430 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
431 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
433 /* Update potential sum for this i atom from the interaction with this j atom. */
434 velecsum = _mm256_add_pd(velecsum,velec);
438 /* Calculate temporary vectorial force */
439 tx = _mm256_mul_pd(fscal,dx10);
440 ty = _mm256_mul_pd(fscal,dy10);
441 tz = _mm256_mul_pd(fscal,dz10);
443 /* Update vectorial force */
444 fix1 = _mm256_add_pd(fix1,tx);
445 fiy1 = _mm256_add_pd(fiy1,ty);
446 fiz1 = _mm256_add_pd(fiz1,tz);
448 fjx0 = _mm256_add_pd(fjx0,tx);
449 fjy0 = _mm256_add_pd(fjy0,ty);
450 fjz0 = _mm256_add_pd(fjz0,tz);
452 /**************************
453 * CALCULATE INTERACTIONS *
454 **************************/
456 /* REACTION-FIELD ELECTROSTATICS */
457 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
458 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
460 /* Update potential sum for this i atom from the interaction with this j atom. */
461 velecsum = _mm256_add_pd(velecsum,velec);
465 /* Calculate temporary vectorial force */
466 tx = _mm256_mul_pd(fscal,dx11);
467 ty = _mm256_mul_pd(fscal,dy11);
468 tz = _mm256_mul_pd(fscal,dz11);
470 /* Update vectorial force */
471 fix1 = _mm256_add_pd(fix1,tx);
472 fiy1 = _mm256_add_pd(fiy1,ty);
473 fiz1 = _mm256_add_pd(fiz1,tz);
475 fjx1 = _mm256_add_pd(fjx1,tx);
476 fjy1 = _mm256_add_pd(fjy1,ty);
477 fjz1 = _mm256_add_pd(fjz1,tz);
479 /**************************
480 * CALCULATE INTERACTIONS *
481 **************************/
483 /* REACTION-FIELD ELECTROSTATICS */
484 velec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
485 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
487 /* Update potential sum for this i atom from the interaction with this j atom. */
488 velecsum = _mm256_add_pd(velecsum,velec);
492 /* Calculate temporary vectorial force */
493 tx = _mm256_mul_pd(fscal,dx12);
494 ty = _mm256_mul_pd(fscal,dy12);
495 tz = _mm256_mul_pd(fscal,dz12);
497 /* Update vectorial force */
498 fix1 = _mm256_add_pd(fix1,tx);
499 fiy1 = _mm256_add_pd(fiy1,ty);
500 fiz1 = _mm256_add_pd(fiz1,tz);
502 fjx2 = _mm256_add_pd(fjx2,tx);
503 fjy2 = _mm256_add_pd(fjy2,ty);
504 fjz2 = _mm256_add_pd(fjz2,tz);
506 /**************************
507 * CALCULATE INTERACTIONS *
508 **************************/
510 /* REACTION-FIELD ELECTROSTATICS */
511 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
512 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
514 /* Update potential sum for this i atom from the interaction with this j atom. */
515 velecsum = _mm256_add_pd(velecsum,velec);
519 /* Calculate temporary vectorial force */
520 tx = _mm256_mul_pd(fscal,dx20);
521 ty = _mm256_mul_pd(fscal,dy20);
522 tz = _mm256_mul_pd(fscal,dz20);
524 /* Update vectorial force */
525 fix2 = _mm256_add_pd(fix2,tx);
526 fiy2 = _mm256_add_pd(fiy2,ty);
527 fiz2 = _mm256_add_pd(fiz2,tz);
529 fjx0 = _mm256_add_pd(fjx0,tx);
530 fjy0 = _mm256_add_pd(fjy0,ty);
531 fjz0 = _mm256_add_pd(fjz0,tz);
533 /**************************
534 * CALCULATE INTERACTIONS *
535 **************************/
537 /* REACTION-FIELD ELECTROSTATICS */
538 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
539 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
541 /* Update potential sum for this i atom from the interaction with this j atom. */
542 velecsum = _mm256_add_pd(velecsum,velec);
546 /* Calculate temporary vectorial force */
547 tx = _mm256_mul_pd(fscal,dx21);
548 ty = _mm256_mul_pd(fscal,dy21);
549 tz = _mm256_mul_pd(fscal,dz21);
551 /* Update vectorial force */
552 fix2 = _mm256_add_pd(fix2,tx);
553 fiy2 = _mm256_add_pd(fiy2,ty);
554 fiz2 = _mm256_add_pd(fiz2,tz);
556 fjx1 = _mm256_add_pd(fjx1,tx);
557 fjy1 = _mm256_add_pd(fjy1,ty);
558 fjz1 = _mm256_add_pd(fjz1,tz);
560 /**************************
561 * CALCULATE INTERACTIONS *
562 **************************/
564 /* REACTION-FIELD ELECTROSTATICS */
565 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
566 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
568 /* Update potential sum for this i atom from the interaction with this j atom. */
569 velecsum = _mm256_add_pd(velecsum,velec);
573 /* Calculate temporary vectorial force */
574 tx = _mm256_mul_pd(fscal,dx22);
575 ty = _mm256_mul_pd(fscal,dy22);
576 tz = _mm256_mul_pd(fscal,dz22);
578 /* Update vectorial force */
579 fix2 = _mm256_add_pd(fix2,tx);
580 fiy2 = _mm256_add_pd(fiy2,ty);
581 fiz2 = _mm256_add_pd(fiz2,tz);
583 fjx2 = _mm256_add_pd(fjx2,tx);
584 fjy2 = _mm256_add_pd(fjy2,ty);
585 fjz2 = _mm256_add_pd(fjz2,tz);
587 fjptrA = f+j_coord_offsetA;
588 fjptrB = f+j_coord_offsetB;
589 fjptrC = f+j_coord_offsetC;
590 fjptrD = f+j_coord_offsetD;
592 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
593 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
595 /* Inner loop uses 323 flops */
601 /* Get j neighbor index, and coordinate index */
602 jnrlistA = jjnr[jidx];
603 jnrlistB = jjnr[jidx+1];
604 jnrlistC = jjnr[jidx+2];
605 jnrlistD = jjnr[jidx+3];
606 /* Sign of each element will be negative for non-real atoms.
607 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
608 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
610 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
612 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
613 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
614 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
616 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
617 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
618 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
619 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
620 j_coord_offsetA = DIM*jnrA;
621 j_coord_offsetB = DIM*jnrB;
622 j_coord_offsetC = DIM*jnrC;
623 j_coord_offsetD = DIM*jnrD;
625 /* load j atom coordinates */
626 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
627 x+j_coord_offsetC,x+j_coord_offsetD,
628 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
630 /* Calculate displacement vector */
631 dx00 = _mm256_sub_pd(ix0,jx0);
632 dy00 = _mm256_sub_pd(iy0,jy0);
633 dz00 = _mm256_sub_pd(iz0,jz0);
634 dx01 = _mm256_sub_pd(ix0,jx1);
635 dy01 = _mm256_sub_pd(iy0,jy1);
636 dz01 = _mm256_sub_pd(iz0,jz1);
637 dx02 = _mm256_sub_pd(ix0,jx2);
638 dy02 = _mm256_sub_pd(iy0,jy2);
639 dz02 = _mm256_sub_pd(iz0,jz2);
640 dx10 = _mm256_sub_pd(ix1,jx0);
641 dy10 = _mm256_sub_pd(iy1,jy0);
642 dz10 = _mm256_sub_pd(iz1,jz0);
643 dx11 = _mm256_sub_pd(ix1,jx1);
644 dy11 = _mm256_sub_pd(iy1,jy1);
645 dz11 = _mm256_sub_pd(iz1,jz1);
646 dx12 = _mm256_sub_pd(ix1,jx2);
647 dy12 = _mm256_sub_pd(iy1,jy2);
648 dz12 = _mm256_sub_pd(iz1,jz2);
649 dx20 = _mm256_sub_pd(ix2,jx0);
650 dy20 = _mm256_sub_pd(iy2,jy0);
651 dz20 = _mm256_sub_pd(iz2,jz0);
652 dx21 = _mm256_sub_pd(ix2,jx1);
653 dy21 = _mm256_sub_pd(iy2,jy1);
654 dz21 = _mm256_sub_pd(iz2,jz1);
655 dx22 = _mm256_sub_pd(ix2,jx2);
656 dy22 = _mm256_sub_pd(iy2,jy2);
657 dz22 = _mm256_sub_pd(iz2,jz2);
659 /* Calculate squared distance and things based on it */
660 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
661 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
662 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
663 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
664 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
665 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
666 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
667 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
668 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
670 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
671 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
672 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
673 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
674 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
675 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
676 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
677 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
678 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
680 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
681 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
682 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
683 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
684 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
685 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
686 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
687 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
688 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
690 fjx0 = _mm256_setzero_pd();
691 fjy0 = _mm256_setzero_pd();
692 fjz0 = _mm256_setzero_pd();
693 fjx1 = _mm256_setzero_pd();
694 fjy1 = _mm256_setzero_pd();
695 fjz1 = _mm256_setzero_pd();
696 fjx2 = _mm256_setzero_pd();
697 fjy2 = _mm256_setzero_pd();
698 fjz2 = _mm256_setzero_pd();
700 /**************************
701 * CALCULATE INTERACTIONS *
702 **************************/
704 r00 = _mm256_mul_pd(rsq00,rinv00);
705 r00 = _mm256_andnot_pd(dummy_mask,r00);
707 /* Calculate table index by multiplying r with table scale and truncate to integer */
708 rt = _mm256_mul_pd(r00,vftabscale);
709 vfitab = _mm256_cvttpd_epi32(rt);
710 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
711 vfitab = _mm_slli_epi32(vfitab,3);
713 /* REACTION-FIELD ELECTROSTATICS */
714 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
715 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
717 /* CUBIC SPLINE TABLE DISPERSION */
718 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
719 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
720 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
721 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
722 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
723 Heps = _mm256_mul_pd(vfeps,H);
724 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
725 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
726 vvdw6 = _mm256_mul_pd(c6_00,VV);
727 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
728 fvdw6 = _mm256_mul_pd(c6_00,FF);
730 /* CUBIC SPLINE TABLE REPULSION */
731 vfitab = _mm_add_epi32(vfitab,ifour);
732 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
733 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
734 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
735 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
736 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
737 Heps = _mm256_mul_pd(vfeps,H);
738 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
739 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
740 vvdw12 = _mm256_mul_pd(c12_00,VV);
741 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
742 fvdw12 = _mm256_mul_pd(c12_00,FF);
743 vvdw = _mm256_add_pd(vvdw12,vvdw6);
744 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
746 /* Update potential sum for this i atom from the interaction with this j atom. */
747 velec = _mm256_andnot_pd(dummy_mask,velec);
748 velecsum = _mm256_add_pd(velecsum,velec);
749 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
750 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
752 fscal = _mm256_add_pd(felec,fvdw);
754 fscal = _mm256_andnot_pd(dummy_mask,fscal);
756 /* Calculate temporary vectorial force */
757 tx = _mm256_mul_pd(fscal,dx00);
758 ty = _mm256_mul_pd(fscal,dy00);
759 tz = _mm256_mul_pd(fscal,dz00);
761 /* Update vectorial force */
762 fix0 = _mm256_add_pd(fix0,tx);
763 fiy0 = _mm256_add_pd(fiy0,ty);
764 fiz0 = _mm256_add_pd(fiz0,tz);
766 fjx0 = _mm256_add_pd(fjx0,tx);
767 fjy0 = _mm256_add_pd(fjy0,ty);
768 fjz0 = _mm256_add_pd(fjz0,tz);
770 /**************************
771 * CALCULATE INTERACTIONS *
772 **************************/
774 /* REACTION-FIELD ELECTROSTATICS */
775 velec = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_add_pd(rinv01,_mm256_mul_pd(krf,rsq01)),crf));
776 felec = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
778 /* Update potential sum for this i atom from the interaction with this j atom. */
779 velec = _mm256_andnot_pd(dummy_mask,velec);
780 velecsum = _mm256_add_pd(velecsum,velec);
784 fscal = _mm256_andnot_pd(dummy_mask,fscal);
786 /* Calculate temporary vectorial force */
787 tx = _mm256_mul_pd(fscal,dx01);
788 ty = _mm256_mul_pd(fscal,dy01);
789 tz = _mm256_mul_pd(fscal,dz01);
791 /* Update vectorial force */
792 fix0 = _mm256_add_pd(fix0,tx);
793 fiy0 = _mm256_add_pd(fiy0,ty);
794 fiz0 = _mm256_add_pd(fiz0,tz);
796 fjx1 = _mm256_add_pd(fjx1,tx);
797 fjy1 = _mm256_add_pd(fjy1,ty);
798 fjz1 = _mm256_add_pd(fjz1,tz);
800 /**************************
801 * CALCULATE INTERACTIONS *
802 **************************/
804 /* REACTION-FIELD ELECTROSTATICS */
805 velec = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_add_pd(rinv02,_mm256_mul_pd(krf,rsq02)),crf));
806 felec = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
808 /* Update potential sum for this i atom from the interaction with this j atom. */
809 velec = _mm256_andnot_pd(dummy_mask,velec);
810 velecsum = _mm256_add_pd(velecsum,velec);
814 fscal = _mm256_andnot_pd(dummy_mask,fscal);
816 /* Calculate temporary vectorial force */
817 tx = _mm256_mul_pd(fscal,dx02);
818 ty = _mm256_mul_pd(fscal,dy02);
819 tz = _mm256_mul_pd(fscal,dz02);
821 /* Update vectorial force */
822 fix0 = _mm256_add_pd(fix0,tx);
823 fiy0 = _mm256_add_pd(fiy0,ty);
824 fiz0 = _mm256_add_pd(fiz0,tz);
826 fjx2 = _mm256_add_pd(fjx2,tx);
827 fjy2 = _mm256_add_pd(fjy2,ty);
828 fjz2 = _mm256_add_pd(fjz2,tz);
830 /**************************
831 * CALCULATE INTERACTIONS *
832 **************************/
834 /* REACTION-FIELD ELECTROSTATICS */
835 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
836 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
838 /* Update potential sum for this i atom from the interaction with this j atom. */
839 velec = _mm256_andnot_pd(dummy_mask,velec);
840 velecsum = _mm256_add_pd(velecsum,velec);
844 fscal = _mm256_andnot_pd(dummy_mask,fscal);
846 /* Calculate temporary vectorial force */
847 tx = _mm256_mul_pd(fscal,dx10);
848 ty = _mm256_mul_pd(fscal,dy10);
849 tz = _mm256_mul_pd(fscal,dz10);
851 /* Update vectorial force */
852 fix1 = _mm256_add_pd(fix1,tx);
853 fiy1 = _mm256_add_pd(fiy1,ty);
854 fiz1 = _mm256_add_pd(fiz1,tz);
856 fjx0 = _mm256_add_pd(fjx0,tx);
857 fjy0 = _mm256_add_pd(fjy0,ty);
858 fjz0 = _mm256_add_pd(fjz0,tz);
860 /**************************
861 * CALCULATE INTERACTIONS *
862 **************************/
864 /* REACTION-FIELD ELECTROSTATICS */
865 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
866 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
868 /* Update potential sum for this i atom from the interaction with this j atom. */
869 velec = _mm256_andnot_pd(dummy_mask,velec);
870 velecsum = _mm256_add_pd(velecsum,velec);
874 fscal = _mm256_andnot_pd(dummy_mask,fscal);
876 /* Calculate temporary vectorial force */
877 tx = _mm256_mul_pd(fscal,dx11);
878 ty = _mm256_mul_pd(fscal,dy11);
879 tz = _mm256_mul_pd(fscal,dz11);
881 /* Update vectorial force */
882 fix1 = _mm256_add_pd(fix1,tx);
883 fiy1 = _mm256_add_pd(fiy1,ty);
884 fiz1 = _mm256_add_pd(fiz1,tz);
886 fjx1 = _mm256_add_pd(fjx1,tx);
887 fjy1 = _mm256_add_pd(fjy1,ty);
888 fjz1 = _mm256_add_pd(fjz1,tz);
890 /**************************
891 * CALCULATE INTERACTIONS *
892 **************************/
894 /* REACTION-FIELD ELECTROSTATICS */
895 velec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
896 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
898 /* Update potential sum for this i atom from the interaction with this j atom. */
899 velec = _mm256_andnot_pd(dummy_mask,velec);
900 velecsum = _mm256_add_pd(velecsum,velec);
904 fscal = _mm256_andnot_pd(dummy_mask,fscal);
906 /* Calculate temporary vectorial force */
907 tx = _mm256_mul_pd(fscal,dx12);
908 ty = _mm256_mul_pd(fscal,dy12);
909 tz = _mm256_mul_pd(fscal,dz12);
911 /* Update vectorial force */
912 fix1 = _mm256_add_pd(fix1,tx);
913 fiy1 = _mm256_add_pd(fiy1,ty);
914 fiz1 = _mm256_add_pd(fiz1,tz);
916 fjx2 = _mm256_add_pd(fjx2,tx);
917 fjy2 = _mm256_add_pd(fjy2,ty);
918 fjz2 = _mm256_add_pd(fjz2,tz);
920 /**************************
921 * CALCULATE INTERACTIONS *
922 **************************/
924 /* REACTION-FIELD ELECTROSTATICS */
925 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
926 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
928 /* Update potential sum for this i atom from the interaction with this j atom. */
929 velec = _mm256_andnot_pd(dummy_mask,velec);
930 velecsum = _mm256_add_pd(velecsum,velec);
934 fscal = _mm256_andnot_pd(dummy_mask,fscal);
936 /* Calculate temporary vectorial force */
937 tx = _mm256_mul_pd(fscal,dx20);
938 ty = _mm256_mul_pd(fscal,dy20);
939 tz = _mm256_mul_pd(fscal,dz20);
941 /* Update vectorial force */
942 fix2 = _mm256_add_pd(fix2,tx);
943 fiy2 = _mm256_add_pd(fiy2,ty);
944 fiz2 = _mm256_add_pd(fiz2,tz);
946 fjx0 = _mm256_add_pd(fjx0,tx);
947 fjy0 = _mm256_add_pd(fjy0,ty);
948 fjz0 = _mm256_add_pd(fjz0,tz);
950 /**************************
951 * CALCULATE INTERACTIONS *
952 **************************/
954 /* REACTION-FIELD ELECTROSTATICS */
955 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
956 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
958 /* Update potential sum for this i atom from the interaction with this j atom. */
959 velec = _mm256_andnot_pd(dummy_mask,velec);
960 velecsum = _mm256_add_pd(velecsum,velec);
964 fscal = _mm256_andnot_pd(dummy_mask,fscal);
966 /* Calculate temporary vectorial force */
967 tx = _mm256_mul_pd(fscal,dx21);
968 ty = _mm256_mul_pd(fscal,dy21);
969 tz = _mm256_mul_pd(fscal,dz21);
971 /* Update vectorial force */
972 fix2 = _mm256_add_pd(fix2,tx);
973 fiy2 = _mm256_add_pd(fiy2,ty);
974 fiz2 = _mm256_add_pd(fiz2,tz);
976 fjx1 = _mm256_add_pd(fjx1,tx);
977 fjy1 = _mm256_add_pd(fjy1,ty);
978 fjz1 = _mm256_add_pd(fjz1,tz);
980 /**************************
981 * CALCULATE INTERACTIONS *
982 **************************/
984 /* REACTION-FIELD ELECTROSTATICS */
985 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
986 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
988 /* Update potential sum for this i atom from the interaction with this j atom. */
989 velec = _mm256_andnot_pd(dummy_mask,velec);
990 velecsum = _mm256_add_pd(velecsum,velec);
994 fscal = _mm256_andnot_pd(dummy_mask,fscal);
996 /* Calculate temporary vectorial force */
997 tx = _mm256_mul_pd(fscal,dx22);
998 ty = _mm256_mul_pd(fscal,dy22);
999 tz = _mm256_mul_pd(fscal,dz22);
1001 /* Update vectorial force */
1002 fix2 = _mm256_add_pd(fix2,tx);
1003 fiy2 = _mm256_add_pd(fiy2,ty);
1004 fiz2 = _mm256_add_pd(fiz2,tz);
1006 fjx2 = _mm256_add_pd(fjx2,tx);
1007 fjy2 = _mm256_add_pd(fjy2,ty);
1008 fjz2 = _mm256_add_pd(fjz2,tz);
1010 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1011 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1012 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1013 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1015 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1016 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1018 /* Inner loop uses 324 flops */
1021 /* End of innermost loop */
1023 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1024 f+i_coord_offset,fshift+i_shift_offset);
1027 /* Update potential energies */
1028 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1029 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1031 /* Increment number of inner iterations */
1032 inneriter += j_index_end - j_index_start;
1034 /* Outer loop uses 20 flops */
1037 /* Increment number of outer iterations */
1040 /* Update outer/inner flops */
1042 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*324);
1045 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW3W3_F_avx_256_double
1046 * Electrostatics interaction: ReactionField
1047 * VdW interaction: CubicSplineTable
1048 * Geometry: Water3-Water3
1049 * Calculate force/pot: Force
1052 nb_kernel_ElecRF_VdwCSTab_GeomW3W3_F_avx_256_double
1053 (t_nblist * gmx_restrict nlist,
1054 rvec * gmx_restrict xx,
1055 rvec * gmx_restrict ff,
1056 t_forcerec * gmx_restrict fr,
1057 t_mdatoms * gmx_restrict mdatoms,
1058 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1059 t_nrnb * gmx_restrict nrnb)
1061 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1062 * just 0 for non-waters.
1063 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
1064 * jnr indices corresponding to data put in the four positions in the SIMD register.
1066 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1067 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1068 int jnrA,jnrB,jnrC,jnrD;
1069 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1070 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1071 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1072 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1073 real rcutoff_scalar;
1074 real *shiftvec,*fshift,*x,*f;
1075 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1076 real scratch[4*DIM];
1077 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1078 real * vdwioffsetptr0;
1079 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1080 real * vdwioffsetptr1;
1081 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1082 real * vdwioffsetptr2;
1083 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1084 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1085 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1086 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1087 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1088 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1089 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1090 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1091 __m256d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1092 __m256d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1093 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1094 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1095 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1096 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1097 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1098 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1099 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
1102 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1105 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
1106 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
1108 __m128i ifour = _mm_set1_epi32(4);
1109 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1111 __m256d dummy_mask,cutoff_mask;
1112 __m128 tmpmask0,tmpmask1;
1113 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1114 __m256d one = _mm256_set1_pd(1.0);
1115 __m256d two = _mm256_set1_pd(2.0);
1121 jindex = nlist->jindex;
1123 shiftidx = nlist->shift;
1125 shiftvec = fr->shift_vec[0];
1126 fshift = fr->fshift[0];
1127 facel = _mm256_set1_pd(fr->epsfac);
1128 charge = mdatoms->chargeA;
1129 krf = _mm256_set1_pd(fr->ic->k_rf);
1130 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
1131 crf = _mm256_set1_pd(fr->ic->c_rf);
1132 nvdwtype = fr->ntype;
1133 vdwparam = fr->nbfp;
1134 vdwtype = mdatoms->typeA;
1136 vftab = kernel_data->table_vdw->data;
1137 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
1139 /* Setup water-specific parameters */
1140 inr = nlist->iinr[0];
1141 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
1142 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1143 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1144 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1146 jq0 = _mm256_set1_pd(charge[inr+0]);
1147 jq1 = _mm256_set1_pd(charge[inr+1]);
1148 jq2 = _mm256_set1_pd(charge[inr+2]);
1149 vdwjidx0A = 2*vdwtype[inr+0];
1150 qq00 = _mm256_mul_pd(iq0,jq0);
1151 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
1152 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
1153 qq01 = _mm256_mul_pd(iq0,jq1);
1154 qq02 = _mm256_mul_pd(iq0,jq2);
1155 qq10 = _mm256_mul_pd(iq1,jq0);
1156 qq11 = _mm256_mul_pd(iq1,jq1);
1157 qq12 = _mm256_mul_pd(iq1,jq2);
1158 qq20 = _mm256_mul_pd(iq2,jq0);
1159 qq21 = _mm256_mul_pd(iq2,jq1);
1160 qq22 = _mm256_mul_pd(iq2,jq2);
1162 /* Avoid stupid compiler warnings */
1163 jnrA = jnrB = jnrC = jnrD = 0;
1164 j_coord_offsetA = 0;
1165 j_coord_offsetB = 0;
1166 j_coord_offsetC = 0;
1167 j_coord_offsetD = 0;
1172 for(iidx=0;iidx<4*DIM;iidx++)
1174 scratch[iidx] = 0.0;
1177 /* Start outer loop over neighborlists */
1178 for(iidx=0; iidx<nri; iidx++)
1180 /* Load shift vector for this list */
1181 i_shift_offset = DIM*shiftidx[iidx];
1183 /* Load limits for loop over neighbors */
1184 j_index_start = jindex[iidx];
1185 j_index_end = jindex[iidx+1];
1187 /* Get outer coordinate index */
1189 i_coord_offset = DIM*inr;
1191 /* Load i particle coords and add shift vector */
1192 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1193 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1195 fix0 = _mm256_setzero_pd();
1196 fiy0 = _mm256_setzero_pd();
1197 fiz0 = _mm256_setzero_pd();
1198 fix1 = _mm256_setzero_pd();
1199 fiy1 = _mm256_setzero_pd();
1200 fiz1 = _mm256_setzero_pd();
1201 fix2 = _mm256_setzero_pd();
1202 fiy2 = _mm256_setzero_pd();
1203 fiz2 = _mm256_setzero_pd();
1205 /* Start inner kernel loop */
1206 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1209 /* Get j neighbor index, and coordinate index */
1211 jnrB = jjnr[jidx+1];
1212 jnrC = jjnr[jidx+2];
1213 jnrD = jjnr[jidx+3];
1214 j_coord_offsetA = DIM*jnrA;
1215 j_coord_offsetB = DIM*jnrB;
1216 j_coord_offsetC = DIM*jnrC;
1217 j_coord_offsetD = DIM*jnrD;
1219 /* load j atom coordinates */
1220 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1221 x+j_coord_offsetC,x+j_coord_offsetD,
1222 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1224 /* Calculate displacement vector */
1225 dx00 = _mm256_sub_pd(ix0,jx0);
1226 dy00 = _mm256_sub_pd(iy0,jy0);
1227 dz00 = _mm256_sub_pd(iz0,jz0);
1228 dx01 = _mm256_sub_pd(ix0,jx1);
1229 dy01 = _mm256_sub_pd(iy0,jy1);
1230 dz01 = _mm256_sub_pd(iz0,jz1);
1231 dx02 = _mm256_sub_pd(ix0,jx2);
1232 dy02 = _mm256_sub_pd(iy0,jy2);
1233 dz02 = _mm256_sub_pd(iz0,jz2);
1234 dx10 = _mm256_sub_pd(ix1,jx0);
1235 dy10 = _mm256_sub_pd(iy1,jy0);
1236 dz10 = _mm256_sub_pd(iz1,jz0);
1237 dx11 = _mm256_sub_pd(ix1,jx1);
1238 dy11 = _mm256_sub_pd(iy1,jy1);
1239 dz11 = _mm256_sub_pd(iz1,jz1);
1240 dx12 = _mm256_sub_pd(ix1,jx2);
1241 dy12 = _mm256_sub_pd(iy1,jy2);
1242 dz12 = _mm256_sub_pd(iz1,jz2);
1243 dx20 = _mm256_sub_pd(ix2,jx0);
1244 dy20 = _mm256_sub_pd(iy2,jy0);
1245 dz20 = _mm256_sub_pd(iz2,jz0);
1246 dx21 = _mm256_sub_pd(ix2,jx1);
1247 dy21 = _mm256_sub_pd(iy2,jy1);
1248 dz21 = _mm256_sub_pd(iz2,jz1);
1249 dx22 = _mm256_sub_pd(ix2,jx2);
1250 dy22 = _mm256_sub_pd(iy2,jy2);
1251 dz22 = _mm256_sub_pd(iz2,jz2);
1253 /* Calculate squared distance and things based on it */
1254 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1255 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1256 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1257 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1258 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1259 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1260 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1261 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1262 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1264 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1265 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
1266 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
1267 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1268 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1269 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1270 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1271 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1272 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1274 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1275 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
1276 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
1277 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1278 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1279 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1280 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1281 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1282 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1284 fjx0 = _mm256_setzero_pd();
1285 fjy0 = _mm256_setzero_pd();
1286 fjz0 = _mm256_setzero_pd();
1287 fjx1 = _mm256_setzero_pd();
1288 fjy1 = _mm256_setzero_pd();
1289 fjz1 = _mm256_setzero_pd();
1290 fjx2 = _mm256_setzero_pd();
1291 fjy2 = _mm256_setzero_pd();
1292 fjz2 = _mm256_setzero_pd();
1294 /**************************
1295 * CALCULATE INTERACTIONS *
1296 **************************/
1298 r00 = _mm256_mul_pd(rsq00,rinv00);
1300 /* Calculate table index by multiplying r with table scale and truncate to integer */
1301 rt = _mm256_mul_pd(r00,vftabscale);
1302 vfitab = _mm256_cvttpd_epi32(rt);
1303 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1304 vfitab = _mm_slli_epi32(vfitab,3);
1306 /* REACTION-FIELD ELECTROSTATICS */
1307 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
1309 /* CUBIC SPLINE TABLE DISPERSION */
1310 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1311 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1312 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1313 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1314 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1315 Heps = _mm256_mul_pd(vfeps,H);
1316 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1317 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1318 fvdw6 = _mm256_mul_pd(c6_00,FF);
1320 /* CUBIC SPLINE TABLE REPULSION */
1321 vfitab = _mm_add_epi32(vfitab,ifour);
1322 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1323 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1324 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1325 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1326 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1327 Heps = _mm256_mul_pd(vfeps,H);
1328 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1329 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1330 fvdw12 = _mm256_mul_pd(c12_00,FF);
1331 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1333 fscal = _mm256_add_pd(felec,fvdw);
1335 /* Calculate temporary vectorial force */
1336 tx = _mm256_mul_pd(fscal,dx00);
1337 ty = _mm256_mul_pd(fscal,dy00);
1338 tz = _mm256_mul_pd(fscal,dz00);
1340 /* Update vectorial force */
1341 fix0 = _mm256_add_pd(fix0,tx);
1342 fiy0 = _mm256_add_pd(fiy0,ty);
1343 fiz0 = _mm256_add_pd(fiz0,tz);
1345 fjx0 = _mm256_add_pd(fjx0,tx);
1346 fjy0 = _mm256_add_pd(fjy0,ty);
1347 fjz0 = _mm256_add_pd(fjz0,tz);
1349 /**************************
1350 * CALCULATE INTERACTIONS *
1351 **************************/
1353 /* REACTION-FIELD ELECTROSTATICS */
1354 felec = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
1358 /* Calculate temporary vectorial force */
1359 tx = _mm256_mul_pd(fscal,dx01);
1360 ty = _mm256_mul_pd(fscal,dy01);
1361 tz = _mm256_mul_pd(fscal,dz01);
1363 /* Update vectorial force */
1364 fix0 = _mm256_add_pd(fix0,tx);
1365 fiy0 = _mm256_add_pd(fiy0,ty);
1366 fiz0 = _mm256_add_pd(fiz0,tz);
1368 fjx1 = _mm256_add_pd(fjx1,tx);
1369 fjy1 = _mm256_add_pd(fjy1,ty);
1370 fjz1 = _mm256_add_pd(fjz1,tz);
1372 /**************************
1373 * CALCULATE INTERACTIONS *
1374 **************************/
1376 /* REACTION-FIELD ELECTROSTATICS */
1377 felec = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
1381 /* Calculate temporary vectorial force */
1382 tx = _mm256_mul_pd(fscal,dx02);
1383 ty = _mm256_mul_pd(fscal,dy02);
1384 tz = _mm256_mul_pd(fscal,dz02);
1386 /* Update vectorial force */
1387 fix0 = _mm256_add_pd(fix0,tx);
1388 fiy0 = _mm256_add_pd(fiy0,ty);
1389 fiz0 = _mm256_add_pd(fiz0,tz);
1391 fjx2 = _mm256_add_pd(fjx2,tx);
1392 fjy2 = _mm256_add_pd(fjy2,ty);
1393 fjz2 = _mm256_add_pd(fjz2,tz);
1395 /**************************
1396 * CALCULATE INTERACTIONS *
1397 **************************/
1399 /* REACTION-FIELD ELECTROSTATICS */
1400 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1404 /* Calculate temporary vectorial force */
1405 tx = _mm256_mul_pd(fscal,dx10);
1406 ty = _mm256_mul_pd(fscal,dy10);
1407 tz = _mm256_mul_pd(fscal,dz10);
1409 /* Update vectorial force */
1410 fix1 = _mm256_add_pd(fix1,tx);
1411 fiy1 = _mm256_add_pd(fiy1,ty);
1412 fiz1 = _mm256_add_pd(fiz1,tz);
1414 fjx0 = _mm256_add_pd(fjx0,tx);
1415 fjy0 = _mm256_add_pd(fjy0,ty);
1416 fjz0 = _mm256_add_pd(fjz0,tz);
1418 /**************************
1419 * CALCULATE INTERACTIONS *
1420 **************************/
1422 /* REACTION-FIELD ELECTROSTATICS */
1423 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
1427 /* Calculate temporary vectorial force */
1428 tx = _mm256_mul_pd(fscal,dx11);
1429 ty = _mm256_mul_pd(fscal,dy11);
1430 tz = _mm256_mul_pd(fscal,dz11);
1432 /* Update vectorial force */
1433 fix1 = _mm256_add_pd(fix1,tx);
1434 fiy1 = _mm256_add_pd(fiy1,ty);
1435 fiz1 = _mm256_add_pd(fiz1,tz);
1437 fjx1 = _mm256_add_pd(fjx1,tx);
1438 fjy1 = _mm256_add_pd(fjy1,ty);
1439 fjz1 = _mm256_add_pd(fjz1,tz);
1441 /**************************
1442 * CALCULATE INTERACTIONS *
1443 **************************/
1445 /* REACTION-FIELD ELECTROSTATICS */
1446 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
1450 /* Calculate temporary vectorial force */
1451 tx = _mm256_mul_pd(fscal,dx12);
1452 ty = _mm256_mul_pd(fscal,dy12);
1453 tz = _mm256_mul_pd(fscal,dz12);
1455 /* Update vectorial force */
1456 fix1 = _mm256_add_pd(fix1,tx);
1457 fiy1 = _mm256_add_pd(fiy1,ty);
1458 fiz1 = _mm256_add_pd(fiz1,tz);
1460 fjx2 = _mm256_add_pd(fjx2,tx);
1461 fjy2 = _mm256_add_pd(fjy2,ty);
1462 fjz2 = _mm256_add_pd(fjz2,tz);
1464 /**************************
1465 * CALCULATE INTERACTIONS *
1466 **************************/
1468 /* REACTION-FIELD ELECTROSTATICS */
1469 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1473 /* Calculate temporary vectorial force */
1474 tx = _mm256_mul_pd(fscal,dx20);
1475 ty = _mm256_mul_pd(fscal,dy20);
1476 tz = _mm256_mul_pd(fscal,dz20);
1478 /* Update vectorial force */
1479 fix2 = _mm256_add_pd(fix2,tx);
1480 fiy2 = _mm256_add_pd(fiy2,ty);
1481 fiz2 = _mm256_add_pd(fiz2,tz);
1483 fjx0 = _mm256_add_pd(fjx0,tx);
1484 fjy0 = _mm256_add_pd(fjy0,ty);
1485 fjz0 = _mm256_add_pd(fjz0,tz);
1487 /**************************
1488 * CALCULATE INTERACTIONS *
1489 **************************/
1491 /* REACTION-FIELD ELECTROSTATICS */
1492 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1496 /* Calculate temporary vectorial force */
1497 tx = _mm256_mul_pd(fscal,dx21);
1498 ty = _mm256_mul_pd(fscal,dy21);
1499 tz = _mm256_mul_pd(fscal,dz21);
1501 /* Update vectorial force */
1502 fix2 = _mm256_add_pd(fix2,tx);
1503 fiy2 = _mm256_add_pd(fiy2,ty);
1504 fiz2 = _mm256_add_pd(fiz2,tz);
1506 fjx1 = _mm256_add_pd(fjx1,tx);
1507 fjy1 = _mm256_add_pd(fjy1,ty);
1508 fjz1 = _mm256_add_pd(fjz1,tz);
1510 /**************************
1511 * CALCULATE INTERACTIONS *
1512 **************************/
1514 /* REACTION-FIELD ELECTROSTATICS */
1515 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1519 /* Calculate temporary vectorial force */
1520 tx = _mm256_mul_pd(fscal,dx22);
1521 ty = _mm256_mul_pd(fscal,dy22);
1522 tz = _mm256_mul_pd(fscal,dz22);
1524 /* Update vectorial force */
1525 fix2 = _mm256_add_pd(fix2,tx);
1526 fiy2 = _mm256_add_pd(fiy2,ty);
1527 fiz2 = _mm256_add_pd(fiz2,tz);
1529 fjx2 = _mm256_add_pd(fjx2,tx);
1530 fjy2 = _mm256_add_pd(fjy2,ty);
1531 fjz2 = _mm256_add_pd(fjz2,tz);
1533 fjptrA = f+j_coord_offsetA;
1534 fjptrB = f+j_coord_offsetB;
1535 fjptrC = f+j_coord_offsetC;
1536 fjptrD = f+j_coord_offsetD;
1538 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1539 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1541 /* Inner loop uses 270 flops */
1544 if(jidx<j_index_end)
1547 /* Get j neighbor index, and coordinate index */
1548 jnrlistA = jjnr[jidx];
1549 jnrlistB = jjnr[jidx+1];
1550 jnrlistC = jjnr[jidx+2];
1551 jnrlistD = jjnr[jidx+3];
1552 /* Sign of each element will be negative for non-real atoms.
1553 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1554 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1556 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1558 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1559 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1560 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1562 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1563 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1564 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1565 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1566 j_coord_offsetA = DIM*jnrA;
1567 j_coord_offsetB = DIM*jnrB;
1568 j_coord_offsetC = DIM*jnrC;
1569 j_coord_offsetD = DIM*jnrD;
1571 /* load j atom coordinates */
1572 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1573 x+j_coord_offsetC,x+j_coord_offsetD,
1574 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1576 /* Calculate displacement vector */
1577 dx00 = _mm256_sub_pd(ix0,jx0);
1578 dy00 = _mm256_sub_pd(iy0,jy0);
1579 dz00 = _mm256_sub_pd(iz0,jz0);
1580 dx01 = _mm256_sub_pd(ix0,jx1);
1581 dy01 = _mm256_sub_pd(iy0,jy1);
1582 dz01 = _mm256_sub_pd(iz0,jz1);
1583 dx02 = _mm256_sub_pd(ix0,jx2);
1584 dy02 = _mm256_sub_pd(iy0,jy2);
1585 dz02 = _mm256_sub_pd(iz0,jz2);
1586 dx10 = _mm256_sub_pd(ix1,jx0);
1587 dy10 = _mm256_sub_pd(iy1,jy0);
1588 dz10 = _mm256_sub_pd(iz1,jz0);
1589 dx11 = _mm256_sub_pd(ix1,jx1);
1590 dy11 = _mm256_sub_pd(iy1,jy1);
1591 dz11 = _mm256_sub_pd(iz1,jz1);
1592 dx12 = _mm256_sub_pd(ix1,jx2);
1593 dy12 = _mm256_sub_pd(iy1,jy2);
1594 dz12 = _mm256_sub_pd(iz1,jz2);
1595 dx20 = _mm256_sub_pd(ix2,jx0);
1596 dy20 = _mm256_sub_pd(iy2,jy0);
1597 dz20 = _mm256_sub_pd(iz2,jz0);
1598 dx21 = _mm256_sub_pd(ix2,jx1);
1599 dy21 = _mm256_sub_pd(iy2,jy1);
1600 dz21 = _mm256_sub_pd(iz2,jz1);
1601 dx22 = _mm256_sub_pd(ix2,jx2);
1602 dy22 = _mm256_sub_pd(iy2,jy2);
1603 dz22 = _mm256_sub_pd(iz2,jz2);
1605 /* Calculate squared distance and things based on it */
1606 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1607 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1608 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1609 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1610 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1611 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1612 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1613 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1614 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1616 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1617 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
1618 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
1619 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1620 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1621 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1622 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1623 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1624 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1626 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1627 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
1628 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
1629 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1630 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1631 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1632 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1633 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1634 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1636 fjx0 = _mm256_setzero_pd();
1637 fjy0 = _mm256_setzero_pd();
1638 fjz0 = _mm256_setzero_pd();
1639 fjx1 = _mm256_setzero_pd();
1640 fjy1 = _mm256_setzero_pd();
1641 fjz1 = _mm256_setzero_pd();
1642 fjx2 = _mm256_setzero_pd();
1643 fjy2 = _mm256_setzero_pd();
1644 fjz2 = _mm256_setzero_pd();
1646 /**************************
1647 * CALCULATE INTERACTIONS *
1648 **************************/
1650 r00 = _mm256_mul_pd(rsq00,rinv00);
1651 r00 = _mm256_andnot_pd(dummy_mask,r00);
1653 /* Calculate table index by multiplying r with table scale and truncate to integer */
1654 rt = _mm256_mul_pd(r00,vftabscale);
1655 vfitab = _mm256_cvttpd_epi32(rt);
1656 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1657 vfitab = _mm_slli_epi32(vfitab,3);
1659 /* REACTION-FIELD ELECTROSTATICS */
1660 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
1662 /* CUBIC SPLINE TABLE DISPERSION */
1663 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1664 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1665 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1666 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1667 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1668 Heps = _mm256_mul_pd(vfeps,H);
1669 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1670 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1671 fvdw6 = _mm256_mul_pd(c6_00,FF);
1673 /* CUBIC SPLINE TABLE REPULSION */
1674 vfitab = _mm_add_epi32(vfitab,ifour);
1675 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1676 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1677 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1678 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1679 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1680 Heps = _mm256_mul_pd(vfeps,H);
1681 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1682 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1683 fvdw12 = _mm256_mul_pd(c12_00,FF);
1684 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1686 fscal = _mm256_add_pd(felec,fvdw);
1688 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1690 /* Calculate temporary vectorial force */
1691 tx = _mm256_mul_pd(fscal,dx00);
1692 ty = _mm256_mul_pd(fscal,dy00);
1693 tz = _mm256_mul_pd(fscal,dz00);
1695 /* Update vectorial force */
1696 fix0 = _mm256_add_pd(fix0,tx);
1697 fiy0 = _mm256_add_pd(fiy0,ty);
1698 fiz0 = _mm256_add_pd(fiz0,tz);
1700 fjx0 = _mm256_add_pd(fjx0,tx);
1701 fjy0 = _mm256_add_pd(fjy0,ty);
1702 fjz0 = _mm256_add_pd(fjz0,tz);
1704 /**************************
1705 * CALCULATE INTERACTIONS *
1706 **************************/
1708 /* REACTION-FIELD ELECTROSTATICS */
1709 felec = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
1713 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1715 /* Calculate temporary vectorial force */
1716 tx = _mm256_mul_pd(fscal,dx01);
1717 ty = _mm256_mul_pd(fscal,dy01);
1718 tz = _mm256_mul_pd(fscal,dz01);
1720 /* Update vectorial force */
1721 fix0 = _mm256_add_pd(fix0,tx);
1722 fiy0 = _mm256_add_pd(fiy0,ty);
1723 fiz0 = _mm256_add_pd(fiz0,tz);
1725 fjx1 = _mm256_add_pd(fjx1,tx);
1726 fjy1 = _mm256_add_pd(fjy1,ty);
1727 fjz1 = _mm256_add_pd(fjz1,tz);
1729 /**************************
1730 * CALCULATE INTERACTIONS *
1731 **************************/
1733 /* REACTION-FIELD ELECTROSTATICS */
1734 felec = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
1738 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1740 /* Calculate temporary vectorial force */
1741 tx = _mm256_mul_pd(fscal,dx02);
1742 ty = _mm256_mul_pd(fscal,dy02);
1743 tz = _mm256_mul_pd(fscal,dz02);
1745 /* Update vectorial force */
1746 fix0 = _mm256_add_pd(fix0,tx);
1747 fiy0 = _mm256_add_pd(fiy0,ty);
1748 fiz0 = _mm256_add_pd(fiz0,tz);
1750 fjx2 = _mm256_add_pd(fjx2,tx);
1751 fjy2 = _mm256_add_pd(fjy2,ty);
1752 fjz2 = _mm256_add_pd(fjz2,tz);
1754 /**************************
1755 * CALCULATE INTERACTIONS *
1756 **************************/
1758 /* REACTION-FIELD ELECTROSTATICS */
1759 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1763 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1765 /* Calculate temporary vectorial force */
1766 tx = _mm256_mul_pd(fscal,dx10);
1767 ty = _mm256_mul_pd(fscal,dy10);
1768 tz = _mm256_mul_pd(fscal,dz10);
1770 /* Update vectorial force */
1771 fix1 = _mm256_add_pd(fix1,tx);
1772 fiy1 = _mm256_add_pd(fiy1,ty);
1773 fiz1 = _mm256_add_pd(fiz1,tz);
1775 fjx0 = _mm256_add_pd(fjx0,tx);
1776 fjy0 = _mm256_add_pd(fjy0,ty);
1777 fjz0 = _mm256_add_pd(fjz0,tz);
1779 /**************************
1780 * CALCULATE INTERACTIONS *
1781 **************************/
1783 /* REACTION-FIELD ELECTROSTATICS */
1784 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
1788 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1790 /* Calculate temporary vectorial force */
1791 tx = _mm256_mul_pd(fscal,dx11);
1792 ty = _mm256_mul_pd(fscal,dy11);
1793 tz = _mm256_mul_pd(fscal,dz11);
1795 /* Update vectorial force */
1796 fix1 = _mm256_add_pd(fix1,tx);
1797 fiy1 = _mm256_add_pd(fiy1,ty);
1798 fiz1 = _mm256_add_pd(fiz1,tz);
1800 fjx1 = _mm256_add_pd(fjx1,tx);
1801 fjy1 = _mm256_add_pd(fjy1,ty);
1802 fjz1 = _mm256_add_pd(fjz1,tz);
1804 /**************************
1805 * CALCULATE INTERACTIONS *
1806 **************************/
1808 /* REACTION-FIELD ELECTROSTATICS */
1809 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
1813 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1815 /* Calculate temporary vectorial force */
1816 tx = _mm256_mul_pd(fscal,dx12);
1817 ty = _mm256_mul_pd(fscal,dy12);
1818 tz = _mm256_mul_pd(fscal,dz12);
1820 /* Update vectorial force */
1821 fix1 = _mm256_add_pd(fix1,tx);
1822 fiy1 = _mm256_add_pd(fiy1,ty);
1823 fiz1 = _mm256_add_pd(fiz1,tz);
1825 fjx2 = _mm256_add_pd(fjx2,tx);
1826 fjy2 = _mm256_add_pd(fjy2,ty);
1827 fjz2 = _mm256_add_pd(fjz2,tz);
1829 /**************************
1830 * CALCULATE INTERACTIONS *
1831 **************************/
1833 /* REACTION-FIELD ELECTROSTATICS */
1834 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1838 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1840 /* Calculate temporary vectorial force */
1841 tx = _mm256_mul_pd(fscal,dx20);
1842 ty = _mm256_mul_pd(fscal,dy20);
1843 tz = _mm256_mul_pd(fscal,dz20);
1845 /* Update vectorial force */
1846 fix2 = _mm256_add_pd(fix2,tx);
1847 fiy2 = _mm256_add_pd(fiy2,ty);
1848 fiz2 = _mm256_add_pd(fiz2,tz);
1850 fjx0 = _mm256_add_pd(fjx0,tx);
1851 fjy0 = _mm256_add_pd(fjy0,ty);
1852 fjz0 = _mm256_add_pd(fjz0,tz);
1854 /**************************
1855 * CALCULATE INTERACTIONS *
1856 **************************/
1858 /* REACTION-FIELD ELECTROSTATICS */
1859 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1863 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1865 /* Calculate temporary vectorial force */
1866 tx = _mm256_mul_pd(fscal,dx21);
1867 ty = _mm256_mul_pd(fscal,dy21);
1868 tz = _mm256_mul_pd(fscal,dz21);
1870 /* Update vectorial force */
1871 fix2 = _mm256_add_pd(fix2,tx);
1872 fiy2 = _mm256_add_pd(fiy2,ty);
1873 fiz2 = _mm256_add_pd(fiz2,tz);
1875 fjx1 = _mm256_add_pd(fjx1,tx);
1876 fjy1 = _mm256_add_pd(fjy1,ty);
1877 fjz1 = _mm256_add_pd(fjz1,tz);
1879 /**************************
1880 * CALCULATE INTERACTIONS *
1881 **************************/
1883 /* REACTION-FIELD ELECTROSTATICS */
1884 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1888 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1890 /* Calculate temporary vectorial force */
1891 tx = _mm256_mul_pd(fscal,dx22);
1892 ty = _mm256_mul_pd(fscal,dy22);
1893 tz = _mm256_mul_pd(fscal,dz22);
1895 /* Update vectorial force */
1896 fix2 = _mm256_add_pd(fix2,tx);
1897 fiy2 = _mm256_add_pd(fiy2,ty);
1898 fiz2 = _mm256_add_pd(fiz2,tz);
1900 fjx2 = _mm256_add_pd(fjx2,tx);
1901 fjy2 = _mm256_add_pd(fjy2,ty);
1902 fjz2 = _mm256_add_pd(fjz2,tz);
1904 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1905 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1906 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1907 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1909 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1910 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1912 /* Inner loop uses 271 flops */
1915 /* End of innermost loop */
1917 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1918 f+i_coord_offset,fshift+i_shift_offset);
1920 /* Increment number of inner iterations */
1921 inneriter += j_index_end - j_index_start;
1923 /* Outer loop uses 18 flops */
1926 /* Increment number of outer iterations */
1929 /* Update outer/inner flops */
1931 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*271);