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36 * Note: this file was generated by the GROMACS avx_256_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_avx_256_double.h"
48 #include "kernelutil_x86_avx_256_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_VF_avx_256_double
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_VF_avx_256_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
77 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
83 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 real * vdwioffsetptr0;
85 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 real * vdwioffsetptr1;
87 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 real * vdwioffsetptr2;
89 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
90 real * vdwioffsetptr3;
91 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
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 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
99 __m256d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
100 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
101 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
102 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
103 __m256d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
104 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
105 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
106 __m256d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
107 __m256d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
108 __m256d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
109 __m256d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
110 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
113 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
116 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
117 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
119 __m128i ifour = _mm_set1_epi32(4);
120 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
122 __m256d dummy_mask,cutoff_mask;
123 __m128 tmpmask0,tmpmask1;
124 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
125 __m256d one = _mm256_set1_pd(1.0);
126 __m256d two = _mm256_set1_pd(2.0);
132 jindex = nlist->jindex;
134 shiftidx = nlist->shift;
136 shiftvec = fr->shift_vec[0];
137 fshift = fr->fshift[0];
138 facel = _mm256_set1_pd(fr->epsfac);
139 charge = mdatoms->chargeA;
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 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
150 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
151 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
152 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
154 jq1 = _mm256_set1_pd(charge[inr+1]);
155 jq2 = _mm256_set1_pd(charge[inr+2]);
156 jq3 = _mm256_set1_pd(charge[inr+3]);
157 vdwjidx0A = 2*vdwtype[inr+0];
158 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
159 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
160 qq11 = _mm256_mul_pd(iq1,jq1);
161 qq12 = _mm256_mul_pd(iq1,jq2);
162 qq13 = _mm256_mul_pd(iq1,jq3);
163 qq21 = _mm256_mul_pd(iq2,jq1);
164 qq22 = _mm256_mul_pd(iq2,jq2);
165 qq23 = _mm256_mul_pd(iq2,jq3);
166 qq31 = _mm256_mul_pd(iq3,jq1);
167 qq32 = _mm256_mul_pd(iq3,jq2);
168 qq33 = _mm256_mul_pd(iq3,jq3);
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_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
201 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
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();
212 fix3 = _mm256_setzero_pd();
213 fiy3 = _mm256_setzero_pd();
214 fiz3 = _mm256_setzero_pd();
216 /* Reset potential sums */
217 velecsum = _mm256_setzero_pd();
218 vvdwsum = _mm256_setzero_pd();
220 /* Start inner kernel loop */
221 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
224 /* Get j neighbor index, and coordinate index */
229 j_coord_offsetA = DIM*jnrA;
230 j_coord_offsetB = DIM*jnrB;
231 j_coord_offsetC = DIM*jnrC;
232 j_coord_offsetD = DIM*jnrD;
234 /* load j atom coordinates */
235 gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
236 x+j_coord_offsetC,x+j_coord_offsetD,
237 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
238 &jy2,&jz2,&jx3,&jy3,&jz3);
240 /* Calculate displacement vector */
241 dx00 = _mm256_sub_pd(ix0,jx0);
242 dy00 = _mm256_sub_pd(iy0,jy0);
243 dz00 = _mm256_sub_pd(iz0,jz0);
244 dx11 = _mm256_sub_pd(ix1,jx1);
245 dy11 = _mm256_sub_pd(iy1,jy1);
246 dz11 = _mm256_sub_pd(iz1,jz1);
247 dx12 = _mm256_sub_pd(ix1,jx2);
248 dy12 = _mm256_sub_pd(iy1,jy2);
249 dz12 = _mm256_sub_pd(iz1,jz2);
250 dx13 = _mm256_sub_pd(ix1,jx3);
251 dy13 = _mm256_sub_pd(iy1,jy3);
252 dz13 = _mm256_sub_pd(iz1,jz3);
253 dx21 = _mm256_sub_pd(ix2,jx1);
254 dy21 = _mm256_sub_pd(iy2,jy1);
255 dz21 = _mm256_sub_pd(iz2,jz1);
256 dx22 = _mm256_sub_pd(ix2,jx2);
257 dy22 = _mm256_sub_pd(iy2,jy2);
258 dz22 = _mm256_sub_pd(iz2,jz2);
259 dx23 = _mm256_sub_pd(ix2,jx3);
260 dy23 = _mm256_sub_pd(iy2,jy3);
261 dz23 = _mm256_sub_pd(iz2,jz3);
262 dx31 = _mm256_sub_pd(ix3,jx1);
263 dy31 = _mm256_sub_pd(iy3,jy1);
264 dz31 = _mm256_sub_pd(iz3,jz1);
265 dx32 = _mm256_sub_pd(ix3,jx2);
266 dy32 = _mm256_sub_pd(iy3,jy2);
267 dz32 = _mm256_sub_pd(iz3,jz2);
268 dx33 = _mm256_sub_pd(ix3,jx3);
269 dy33 = _mm256_sub_pd(iy3,jy3);
270 dz33 = _mm256_sub_pd(iz3,jz3);
272 /* Calculate squared distance and things based on it */
273 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
274 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
275 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
276 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
277 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
278 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
279 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
280 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
281 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
282 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
284 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
285 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
286 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
287 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
288 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
289 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
290 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
291 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
292 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
293 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
295 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
296 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
297 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
298 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
299 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
300 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
301 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
302 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
303 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
305 fjx0 = _mm256_setzero_pd();
306 fjy0 = _mm256_setzero_pd();
307 fjz0 = _mm256_setzero_pd();
308 fjx1 = _mm256_setzero_pd();
309 fjy1 = _mm256_setzero_pd();
310 fjz1 = _mm256_setzero_pd();
311 fjx2 = _mm256_setzero_pd();
312 fjy2 = _mm256_setzero_pd();
313 fjz2 = _mm256_setzero_pd();
314 fjx3 = _mm256_setzero_pd();
315 fjy3 = _mm256_setzero_pd();
316 fjz3 = _mm256_setzero_pd();
318 /**************************
319 * CALCULATE INTERACTIONS *
320 **************************/
322 r00 = _mm256_mul_pd(rsq00,rinv00);
324 /* Calculate table index by multiplying r with table scale and truncate to integer */
325 rt = _mm256_mul_pd(r00,vftabscale);
326 vfitab = _mm256_cvttpd_epi32(rt);
327 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
328 vfitab = _mm_slli_epi32(vfitab,3);
330 /* CUBIC SPLINE TABLE DISPERSION */
331 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
332 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
333 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
334 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
335 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
336 Heps = _mm256_mul_pd(vfeps,H);
337 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
338 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
339 vvdw6 = _mm256_mul_pd(c6_00,VV);
340 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
341 fvdw6 = _mm256_mul_pd(c6_00,FF);
343 /* CUBIC SPLINE TABLE REPULSION */
344 vfitab = _mm_add_epi32(vfitab,ifour);
345 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
346 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
347 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
348 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
349 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
350 Heps = _mm256_mul_pd(vfeps,H);
351 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
352 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
353 vvdw12 = _mm256_mul_pd(c12_00,VV);
354 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
355 fvdw12 = _mm256_mul_pd(c12_00,FF);
356 vvdw = _mm256_add_pd(vvdw12,vvdw6);
357 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
359 /* Update potential sum for this i atom from the interaction with this j atom. */
360 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
364 /* Calculate temporary vectorial force */
365 tx = _mm256_mul_pd(fscal,dx00);
366 ty = _mm256_mul_pd(fscal,dy00);
367 tz = _mm256_mul_pd(fscal,dz00);
369 /* Update vectorial force */
370 fix0 = _mm256_add_pd(fix0,tx);
371 fiy0 = _mm256_add_pd(fiy0,ty);
372 fiz0 = _mm256_add_pd(fiz0,tz);
374 fjx0 = _mm256_add_pd(fjx0,tx);
375 fjy0 = _mm256_add_pd(fjy0,ty);
376 fjz0 = _mm256_add_pd(fjz0,tz);
378 /**************************
379 * CALCULATE INTERACTIONS *
380 **************************/
382 /* COULOMB ELECTROSTATICS */
383 velec = _mm256_mul_pd(qq11,rinv11);
384 felec = _mm256_mul_pd(velec,rinvsq11);
386 /* Update potential sum for this i atom from the interaction with this j atom. */
387 velecsum = _mm256_add_pd(velecsum,velec);
391 /* Calculate temporary vectorial force */
392 tx = _mm256_mul_pd(fscal,dx11);
393 ty = _mm256_mul_pd(fscal,dy11);
394 tz = _mm256_mul_pd(fscal,dz11);
396 /* Update vectorial force */
397 fix1 = _mm256_add_pd(fix1,tx);
398 fiy1 = _mm256_add_pd(fiy1,ty);
399 fiz1 = _mm256_add_pd(fiz1,tz);
401 fjx1 = _mm256_add_pd(fjx1,tx);
402 fjy1 = _mm256_add_pd(fjy1,ty);
403 fjz1 = _mm256_add_pd(fjz1,tz);
405 /**************************
406 * CALCULATE INTERACTIONS *
407 **************************/
409 /* COULOMB ELECTROSTATICS */
410 velec = _mm256_mul_pd(qq12,rinv12);
411 felec = _mm256_mul_pd(velec,rinvsq12);
413 /* Update potential sum for this i atom from the interaction with this j atom. */
414 velecsum = _mm256_add_pd(velecsum,velec);
418 /* Calculate temporary vectorial force */
419 tx = _mm256_mul_pd(fscal,dx12);
420 ty = _mm256_mul_pd(fscal,dy12);
421 tz = _mm256_mul_pd(fscal,dz12);
423 /* Update vectorial force */
424 fix1 = _mm256_add_pd(fix1,tx);
425 fiy1 = _mm256_add_pd(fiy1,ty);
426 fiz1 = _mm256_add_pd(fiz1,tz);
428 fjx2 = _mm256_add_pd(fjx2,tx);
429 fjy2 = _mm256_add_pd(fjy2,ty);
430 fjz2 = _mm256_add_pd(fjz2,tz);
432 /**************************
433 * CALCULATE INTERACTIONS *
434 **************************/
436 /* COULOMB ELECTROSTATICS */
437 velec = _mm256_mul_pd(qq13,rinv13);
438 felec = _mm256_mul_pd(velec,rinvsq13);
440 /* Update potential sum for this i atom from the interaction with this j atom. */
441 velecsum = _mm256_add_pd(velecsum,velec);
445 /* Calculate temporary vectorial force */
446 tx = _mm256_mul_pd(fscal,dx13);
447 ty = _mm256_mul_pd(fscal,dy13);
448 tz = _mm256_mul_pd(fscal,dz13);
450 /* Update vectorial force */
451 fix1 = _mm256_add_pd(fix1,tx);
452 fiy1 = _mm256_add_pd(fiy1,ty);
453 fiz1 = _mm256_add_pd(fiz1,tz);
455 fjx3 = _mm256_add_pd(fjx3,tx);
456 fjy3 = _mm256_add_pd(fjy3,ty);
457 fjz3 = _mm256_add_pd(fjz3,tz);
459 /**************************
460 * CALCULATE INTERACTIONS *
461 **************************/
463 /* COULOMB ELECTROSTATICS */
464 velec = _mm256_mul_pd(qq21,rinv21);
465 felec = _mm256_mul_pd(velec,rinvsq21);
467 /* Update potential sum for this i atom from the interaction with this j atom. */
468 velecsum = _mm256_add_pd(velecsum,velec);
472 /* Calculate temporary vectorial force */
473 tx = _mm256_mul_pd(fscal,dx21);
474 ty = _mm256_mul_pd(fscal,dy21);
475 tz = _mm256_mul_pd(fscal,dz21);
477 /* Update vectorial force */
478 fix2 = _mm256_add_pd(fix2,tx);
479 fiy2 = _mm256_add_pd(fiy2,ty);
480 fiz2 = _mm256_add_pd(fiz2,tz);
482 fjx1 = _mm256_add_pd(fjx1,tx);
483 fjy1 = _mm256_add_pd(fjy1,ty);
484 fjz1 = _mm256_add_pd(fjz1,tz);
486 /**************************
487 * CALCULATE INTERACTIONS *
488 **************************/
490 /* COULOMB ELECTROSTATICS */
491 velec = _mm256_mul_pd(qq22,rinv22);
492 felec = _mm256_mul_pd(velec,rinvsq22);
494 /* Update potential sum for this i atom from the interaction with this j atom. */
495 velecsum = _mm256_add_pd(velecsum,velec);
499 /* Calculate temporary vectorial force */
500 tx = _mm256_mul_pd(fscal,dx22);
501 ty = _mm256_mul_pd(fscal,dy22);
502 tz = _mm256_mul_pd(fscal,dz22);
504 /* Update vectorial force */
505 fix2 = _mm256_add_pd(fix2,tx);
506 fiy2 = _mm256_add_pd(fiy2,ty);
507 fiz2 = _mm256_add_pd(fiz2,tz);
509 fjx2 = _mm256_add_pd(fjx2,tx);
510 fjy2 = _mm256_add_pd(fjy2,ty);
511 fjz2 = _mm256_add_pd(fjz2,tz);
513 /**************************
514 * CALCULATE INTERACTIONS *
515 **************************/
517 /* COULOMB ELECTROSTATICS */
518 velec = _mm256_mul_pd(qq23,rinv23);
519 felec = _mm256_mul_pd(velec,rinvsq23);
521 /* Update potential sum for this i atom from the interaction with this j atom. */
522 velecsum = _mm256_add_pd(velecsum,velec);
526 /* Calculate temporary vectorial force */
527 tx = _mm256_mul_pd(fscal,dx23);
528 ty = _mm256_mul_pd(fscal,dy23);
529 tz = _mm256_mul_pd(fscal,dz23);
531 /* Update vectorial force */
532 fix2 = _mm256_add_pd(fix2,tx);
533 fiy2 = _mm256_add_pd(fiy2,ty);
534 fiz2 = _mm256_add_pd(fiz2,tz);
536 fjx3 = _mm256_add_pd(fjx3,tx);
537 fjy3 = _mm256_add_pd(fjy3,ty);
538 fjz3 = _mm256_add_pd(fjz3,tz);
540 /**************************
541 * CALCULATE INTERACTIONS *
542 **************************/
544 /* COULOMB ELECTROSTATICS */
545 velec = _mm256_mul_pd(qq31,rinv31);
546 felec = _mm256_mul_pd(velec,rinvsq31);
548 /* Update potential sum for this i atom from the interaction with this j atom. */
549 velecsum = _mm256_add_pd(velecsum,velec);
553 /* Calculate temporary vectorial force */
554 tx = _mm256_mul_pd(fscal,dx31);
555 ty = _mm256_mul_pd(fscal,dy31);
556 tz = _mm256_mul_pd(fscal,dz31);
558 /* Update vectorial force */
559 fix3 = _mm256_add_pd(fix3,tx);
560 fiy3 = _mm256_add_pd(fiy3,ty);
561 fiz3 = _mm256_add_pd(fiz3,tz);
563 fjx1 = _mm256_add_pd(fjx1,tx);
564 fjy1 = _mm256_add_pd(fjy1,ty);
565 fjz1 = _mm256_add_pd(fjz1,tz);
567 /**************************
568 * CALCULATE INTERACTIONS *
569 **************************/
571 /* COULOMB ELECTROSTATICS */
572 velec = _mm256_mul_pd(qq32,rinv32);
573 felec = _mm256_mul_pd(velec,rinvsq32);
575 /* Update potential sum for this i atom from the interaction with this j atom. */
576 velecsum = _mm256_add_pd(velecsum,velec);
580 /* Calculate temporary vectorial force */
581 tx = _mm256_mul_pd(fscal,dx32);
582 ty = _mm256_mul_pd(fscal,dy32);
583 tz = _mm256_mul_pd(fscal,dz32);
585 /* Update vectorial force */
586 fix3 = _mm256_add_pd(fix3,tx);
587 fiy3 = _mm256_add_pd(fiy3,ty);
588 fiz3 = _mm256_add_pd(fiz3,tz);
590 fjx2 = _mm256_add_pd(fjx2,tx);
591 fjy2 = _mm256_add_pd(fjy2,ty);
592 fjz2 = _mm256_add_pd(fjz2,tz);
594 /**************************
595 * CALCULATE INTERACTIONS *
596 **************************/
598 /* COULOMB ELECTROSTATICS */
599 velec = _mm256_mul_pd(qq33,rinv33);
600 felec = _mm256_mul_pd(velec,rinvsq33);
602 /* Update potential sum for this i atom from the interaction with this j atom. */
603 velecsum = _mm256_add_pd(velecsum,velec);
607 /* Calculate temporary vectorial force */
608 tx = _mm256_mul_pd(fscal,dx33);
609 ty = _mm256_mul_pd(fscal,dy33);
610 tz = _mm256_mul_pd(fscal,dz33);
612 /* Update vectorial force */
613 fix3 = _mm256_add_pd(fix3,tx);
614 fiy3 = _mm256_add_pd(fiy3,ty);
615 fiz3 = _mm256_add_pd(fiz3,tz);
617 fjx3 = _mm256_add_pd(fjx3,tx);
618 fjy3 = _mm256_add_pd(fjy3,ty);
619 fjz3 = _mm256_add_pd(fjz3,tz);
621 fjptrA = f+j_coord_offsetA;
622 fjptrB = f+j_coord_offsetB;
623 fjptrC = f+j_coord_offsetC;
624 fjptrD = f+j_coord_offsetD;
626 gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
627 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
628 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
630 /* Inner loop uses 302 flops */
636 /* Get j neighbor index, and coordinate index */
637 jnrlistA = jjnr[jidx];
638 jnrlistB = jjnr[jidx+1];
639 jnrlistC = jjnr[jidx+2];
640 jnrlistD = jjnr[jidx+3];
641 /* Sign of each element will be negative for non-real atoms.
642 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
643 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
645 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
647 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
648 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
649 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
651 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
652 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
653 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
654 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
655 j_coord_offsetA = DIM*jnrA;
656 j_coord_offsetB = DIM*jnrB;
657 j_coord_offsetC = DIM*jnrC;
658 j_coord_offsetD = DIM*jnrD;
660 /* load j atom coordinates */
661 gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
662 x+j_coord_offsetC,x+j_coord_offsetD,
663 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
664 &jy2,&jz2,&jx3,&jy3,&jz3);
666 /* Calculate displacement vector */
667 dx00 = _mm256_sub_pd(ix0,jx0);
668 dy00 = _mm256_sub_pd(iy0,jy0);
669 dz00 = _mm256_sub_pd(iz0,jz0);
670 dx11 = _mm256_sub_pd(ix1,jx1);
671 dy11 = _mm256_sub_pd(iy1,jy1);
672 dz11 = _mm256_sub_pd(iz1,jz1);
673 dx12 = _mm256_sub_pd(ix1,jx2);
674 dy12 = _mm256_sub_pd(iy1,jy2);
675 dz12 = _mm256_sub_pd(iz1,jz2);
676 dx13 = _mm256_sub_pd(ix1,jx3);
677 dy13 = _mm256_sub_pd(iy1,jy3);
678 dz13 = _mm256_sub_pd(iz1,jz3);
679 dx21 = _mm256_sub_pd(ix2,jx1);
680 dy21 = _mm256_sub_pd(iy2,jy1);
681 dz21 = _mm256_sub_pd(iz2,jz1);
682 dx22 = _mm256_sub_pd(ix2,jx2);
683 dy22 = _mm256_sub_pd(iy2,jy2);
684 dz22 = _mm256_sub_pd(iz2,jz2);
685 dx23 = _mm256_sub_pd(ix2,jx3);
686 dy23 = _mm256_sub_pd(iy2,jy3);
687 dz23 = _mm256_sub_pd(iz2,jz3);
688 dx31 = _mm256_sub_pd(ix3,jx1);
689 dy31 = _mm256_sub_pd(iy3,jy1);
690 dz31 = _mm256_sub_pd(iz3,jz1);
691 dx32 = _mm256_sub_pd(ix3,jx2);
692 dy32 = _mm256_sub_pd(iy3,jy2);
693 dz32 = _mm256_sub_pd(iz3,jz2);
694 dx33 = _mm256_sub_pd(ix3,jx3);
695 dy33 = _mm256_sub_pd(iy3,jy3);
696 dz33 = _mm256_sub_pd(iz3,jz3);
698 /* Calculate squared distance and things based on it */
699 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
700 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
701 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
702 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
703 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
704 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
705 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
706 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
707 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
708 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
710 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
711 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
712 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
713 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
714 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
715 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
716 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
717 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
718 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
719 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
721 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
722 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
723 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
724 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
725 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
726 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
727 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
728 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
729 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
731 fjx0 = _mm256_setzero_pd();
732 fjy0 = _mm256_setzero_pd();
733 fjz0 = _mm256_setzero_pd();
734 fjx1 = _mm256_setzero_pd();
735 fjy1 = _mm256_setzero_pd();
736 fjz1 = _mm256_setzero_pd();
737 fjx2 = _mm256_setzero_pd();
738 fjy2 = _mm256_setzero_pd();
739 fjz2 = _mm256_setzero_pd();
740 fjx3 = _mm256_setzero_pd();
741 fjy3 = _mm256_setzero_pd();
742 fjz3 = _mm256_setzero_pd();
744 /**************************
745 * CALCULATE INTERACTIONS *
746 **************************/
748 r00 = _mm256_mul_pd(rsq00,rinv00);
749 r00 = _mm256_andnot_pd(dummy_mask,r00);
751 /* Calculate table index by multiplying r with table scale and truncate to integer */
752 rt = _mm256_mul_pd(r00,vftabscale);
753 vfitab = _mm256_cvttpd_epi32(rt);
754 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
755 vfitab = _mm_slli_epi32(vfitab,3);
757 /* CUBIC SPLINE TABLE DISPERSION */
758 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
759 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
760 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
761 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
762 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
763 Heps = _mm256_mul_pd(vfeps,H);
764 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
765 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
766 vvdw6 = _mm256_mul_pd(c6_00,VV);
767 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
768 fvdw6 = _mm256_mul_pd(c6_00,FF);
770 /* CUBIC SPLINE TABLE REPULSION */
771 vfitab = _mm_add_epi32(vfitab,ifour);
772 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
773 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
774 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
775 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
776 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
777 Heps = _mm256_mul_pd(vfeps,H);
778 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
779 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
780 vvdw12 = _mm256_mul_pd(c12_00,VV);
781 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
782 fvdw12 = _mm256_mul_pd(c12_00,FF);
783 vvdw = _mm256_add_pd(vvdw12,vvdw6);
784 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
786 /* Update potential sum for this i atom from the interaction with this j atom. */
787 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
788 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
792 fscal = _mm256_andnot_pd(dummy_mask,fscal);
794 /* Calculate temporary vectorial force */
795 tx = _mm256_mul_pd(fscal,dx00);
796 ty = _mm256_mul_pd(fscal,dy00);
797 tz = _mm256_mul_pd(fscal,dz00);
799 /* Update vectorial force */
800 fix0 = _mm256_add_pd(fix0,tx);
801 fiy0 = _mm256_add_pd(fiy0,ty);
802 fiz0 = _mm256_add_pd(fiz0,tz);
804 fjx0 = _mm256_add_pd(fjx0,tx);
805 fjy0 = _mm256_add_pd(fjy0,ty);
806 fjz0 = _mm256_add_pd(fjz0,tz);
808 /**************************
809 * CALCULATE INTERACTIONS *
810 **************************/
812 /* COULOMB ELECTROSTATICS */
813 velec = _mm256_mul_pd(qq11,rinv11);
814 felec = _mm256_mul_pd(velec,rinvsq11);
816 /* Update potential sum for this i atom from the interaction with this j atom. */
817 velec = _mm256_andnot_pd(dummy_mask,velec);
818 velecsum = _mm256_add_pd(velecsum,velec);
822 fscal = _mm256_andnot_pd(dummy_mask,fscal);
824 /* Calculate temporary vectorial force */
825 tx = _mm256_mul_pd(fscal,dx11);
826 ty = _mm256_mul_pd(fscal,dy11);
827 tz = _mm256_mul_pd(fscal,dz11);
829 /* Update vectorial force */
830 fix1 = _mm256_add_pd(fix1,tx);
831 fiy1 = _mm256_add_pd(fiy1,ty);
832 fiz1 = _mm256_add_pd(fiz1,tz);
834 fjx1 = _mm256_add_pd(fjx1,tx);
835 fjy1 = _mm256_add_pd(fjy1,ty);
836 fjz1 = _mm256_add_pd(fjz1,tz);
838 /**************************
839 * CALCULATE INTERACTIONS *
840 **************************/
842 /* COULOMB ELECTROSTATICS */
843 velec = _mm256_mul_pd(qq12,rinv12);
844 felec = _mm256_mul_pd(velec,rinvsq12);
846 /* Update potential sum for this i atom from the interaction with this j atom. */
847 velec = _mm256_andnot_pd(dummy_mask,velec);
848 velecsum = _mm256_add_pd(velecsum,velec);
852 fscal = _mm256_andnot_pd(dummy_mask,fscal);
854 /* Calculate temporary vectorial force */
855 tx = _mm256_mul_pd(fscal,dx12);
856 ty = _mm256_mul_pd(fscal,dy12);
857 tz = _mm256_mul_pd(fscal,dz12);
859 /* Update vectorial force */
860 fix1 = _mm256_add_pd(fix1,tx);
861 fiy1 = _mm256_add_pd(fiy1,ty);
862 fiz1 = _mm256_add_pd(fiz1,tz);
864 fjx2 = _mm256_add_pd(fjx2,tx);
865 fjy2 = _mm256_add_pd(fjy2,ty);
866 fjz2 = _mm256_add_pd(fjz2,tz);
868 /**************************
869 * CALCULATE INTERACTIONS *
870 **************************/
872 /* COULOMB ELECTROSTATICS */
873 velec = _mm256_mul_pd(qq13,rinv13);
874 felec = _mm256_mul_pd(velec,rinvsq13);
876 /* Update potential sum for this i atom from the interaction with this j atom. */
877 velec = _mm256_andnot_pd(dummy_mask,velec);
878 velecsum = _mm256_add_pd(velecsum,velec);
882 fscal = _mm256_andnot_pd(dummy_mask,fscal);
884 /* Calculate temporary vectorial force */
885 tx = _mm256_mul_pd(fscal,dx13);
886 ty = _mm256_mul_pd(fscal,dy13);
887 tz = _mm256_mul_pd(fscal,dz13);
889 /* Update vectorial force */
890 fix1 = _mm256_add_pd(fix1,tx);
891 fiy1 = _mm256_add_pd(fiy1,ty);
892 fiz1 = _mm256_add_pd(fiz1,tz);
894 fjx3 = _mm256_add_pd(fjx3,tx);
895 fjy3 = _mm256_add_pd(fjy3,ty);
896 fjz3 = _mm256_add_pd(fjz3,tz);
898 /**************************
899 * CALCULATE INTERACTIONS *
900 **************************/
902 /* COULOMB ELECTROSTATICS */
903 velec = _mm256_mul_pd(qq21,rinv21);
904 felec = _mm256_mul_pd(velec,rinvsq21);
906 /* Update potential sum for this i atom from the interaction with this j atom. */
907 velec = _mm256_andnot_pd(dummy_mask,velec);
908 velecsum = _mm256_add_pd(velecsum,velec);
912 fscal = _mm256_andnot_pd(dummy_mask,fscal);
914 /* Calculate temporary vectorial force */
915 tx = _mm256_mul_pd(fscal,dx21);
916 ty = _mm256_mul_pd(fscal,dy21);
917 tz = _mm256_mul_pd(fscal,dz21);
919 /* Update vectorial force */
920 fix2 = _mm256_add_pd(fix2,tx);
921 fiy2 = _mm256_add_pd(fiy2,ty);
922 fiz2 = _mm256_add_pd(fiz2,tz);
924 fjx1 = _mm256_add_pd(fjx1,tx);
925 fjy1 = _mm256_add_pd(fjy1,ty);
926 fjz1 = _mm256_add_pd(fjz1,tz);
928 /**************************
929 * CALCULATE INTERACTIONS *
930 **************************/
932 /* COULOMB ELECTROSTATICS */
933 velec = _mm256_mul_pd(qq22,rinv22);
934 felec = _mm256_mul_pd(velec,rinvsq22);
936 /* Update potential sum for this i atom from the interaction with this j atom. */
937 velec = _mm256_andnot_pd(dummy_mask,velec);
938 velecsum = _mm256_add_pd(velecsum,velec);
942 fscal = _mm256_andnot_pd(dummy_mask,fscal);
944 /* Calculate temporary vectorial force */
945 tx = _mm256_mul_pd(fscal,dx22);
946 ty = _mm256_mul_pd(fscal,dy22);
947 tz = _mm256_mul_pd(fscal,dz22);
949 /* Update vectorial force */
950 fix2 = _mm256_add_pd(fix2,tx);
951 fiy2 = _mm256_add_pd(fiy2,ty);
952 fiz2 = _mm256_add_pd(fiz2,tz);
954 fjx2 = _mm256_add_pd(fjx2,tx);
955 fjy2 = _mm256_add_pd(fjy2,ty);
956 fjz2 = _mm256_add_pd(fjz2,tz);
958 /**************************
959 * CALCULATE INTERACTIONS *
960 **************************/
962 /* COULOMB ELECTROSTATICS */
963 velec = _mm256_mul_pd(qq23,rinv23);
964 felec = _mm256_mul_pd(velec,rinvsq23);
966 /* Update potential sum for this i atom from the interaction with this j atom. */
967 velec = _mm256_andnot_pd(dummy_mask,velec);
968 velecsum = _mm256_add_pd(velecsum,velec);
972 fscal = _mm256_andnot_pd(dummy_mask,fscal);
974 /* Calculate temporary vectorial force */
975 tx = _mm256_mul_pd(fscal,dx23);
976 ty = _mm256_mul_pd(fscal,dy23);
977 tz = _mm256_mul_pd(fscal,dz23);
979 /* Update vectorial force */
980 fix2 = _mm256_add_pd(fix2,tx);
981 fiy2 = _mm256_add_pd(fiy2,ty);
982 fiz2 = _mm256_add_pd(fiz2,tz);
984 fjx3 = _mm256_add_pd(fjx3,tx);
985 fjy3 = _mm256_add_pd(fjy3,ty);
986 fjz3 = _mm256_add_pd(fjz3,tz);
988 /**************************
989 * CALCULATE INTERACTIONS *
990 **************************/
992 /* COULOMB ELECTROSTATICS */
993 velec = _mm256_mul_pd(qq31,rinv31);
994 felec = _mm256_mul_pd(velec,rinvsq31);
996 /* Update potential sum for this i atom from the interaction with this j atom. */
997 velec = _mm256_andnot_pd(dummy_mask,velec);
998 velecsum = _mm256_add_pd(velecsum,velec);
1002 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1004 /* Calculate temporary vectorial force */
1005 tx = _mm256_mul_pd(fscal,dx31);
1006 ty = _mm256_mul_pd(fscal,dy31);
1007 tz = _mm256_mul_pd(fscal,dz31);
1009 /* Update vectorial force */
1010 fix3 = _mm256_add_pd(fix3,tx);
1011 fiy3 = _mm256_add_pd(fiy3,ty);
1012 fiz3 = _mm256_add_pd(fiz3,tz);
1014 fjx1 = _mm256_add_pd(fjx1,tx);
1015 fjy1 = _mm256_add_pd(fjy1,ty);
1016 fjz1 = _mm256_add_pd(fjz1,tz);
1018 /**************************
1019 * CALCULATE INTERACTIONS *
1020 **************************/
1022 /* COULOMB ELECTROSTATICS */
1023 velec = _mm256_mul_pd(qq32,rinv32);
1024 felec = _mm256_mul_pd(velec,rinvsq32);
1026 /* Update potential sum for this i atom from the interaction with this j atom. */
1027 velec = _mm256_andnot_pd(dummy_mask,velec);
1028 velecsum = _mm256_add_pd(velecsum,velec);
1032 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1034 /* Calculate temporary vectorial force */
1035 tx = _mm256_mul_pd(fscal,dx32);
1036 ty = _mm256_mul_pd(fscal,dy32);
1037 tz = _mm256_mul_pd(fscal,dz32);
1039 /* Update vectorial force */
1040 fix3 = _mm256_add_pd(fix3,tx);
1041 fiy3 = _mm256_add_pd(fiy3,ty);
1042 fiz3 = _mm256_add_pd(fiz3,tz);
1044 fjx2 = _mm256_add_pd(fjx2,tx);
1045 fjy2 = _mm256_add_pd(fjy2,ty);
1046 fjz2 = _mm256_add_pd(fjz2,tz);
1048 /**************************
1049 * CALCULATE INTERACTIONS *
1050 **************************/
1052 /* COULOMB ELECTROSTATICS */
1053 velec = _mm256_mul_pd(qq33,rinv33);
1054 felec = _mm256_mul_pd(velec,rinvsq33);
1056 /* Update potential sum for this i atom from the interaction with this j atom. */
1057 velec = _mm256_andnot_pd(dummy_mask,velec);
1058 velecsum = _mm256_add_pd(velecsum,velec);
1062 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1064 /* Calculate temporary vectorial force */
1065 tx = _mm256_mul_pd(fscal,dx33);
1066 ty = _mm256_mul_pd(fscal,dy33);
1067 tz = _mm256_mul_pd(fscal,dz33);
1069 /* Update vectorial force */
1070 fix3 = _mm256_add_pd(fix3,tx);
1071 fiy3 = _mm256_add_pd(fiy3,ty);
1072 fiz3 = _mm256_add_pd(fiz3,tz);
1074 fjx3 = _mm256_add_pd(fjx3,tx);
1075 fjy3 = _mm256_add_pd(fjy3,ty);
1076 fjz3 = _mm256_add_pd(fjz3,tz);
1078 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1079 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1080 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1081 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1083 gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1084 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1085 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1087 /* Inner loop uses 303 flops */
1090 /* End of innermost loop */
1092 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1093 f+i_coord_offset,fshift+i_shift_offset);
1096 /* Update potential energies */
1097 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1098 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1100 /* Increment number of inner iterations */
1101 inneriter += j_index_end - j_index_start;
1103 /* Outer loop uses 26 flops */
1106 /* Increment number of outer iterations */
1109 /* Update outer/inner flops */
1111 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*303);
1114 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_avx_256_double
1115 * Electrostatics interaction: Coulomb
1116 * VdW interaction: CubicSplineTable
1117 * Geometry: Water4-Water4
1118 * Calculate force/pot: Force
1121 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_avx_256_double
1122 (t_nblist * gmx_restrict nlist,
1123 rvec * gmx_restrict xx,
1124 rvec * gmx_restrict ff,
1125 t_forcerec * gmx_restrict fr,
1126 t_mdatoms * gmx_restrict mdatoms,
1127 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1128 t_nrnb * gmx_restrict nrnb)
1130 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1131 * just 0 for non-waters.
1132 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
1133 * jnr indices corresponding to data put in the four positions in the SIMD register.
1135 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1136 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1137 int jnrA,jnrB,jnrC,jnrD;
1138 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1139 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1140 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1141 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1142 real rcutoff_scalar;
1143 real *shiftvec,*fshift,*x,*f;
1144 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1145 real scratch[4*DIM];
1146 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1147 real * vdwioffsetptr0;
1148 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1149 real * vdwioffsetptr1;
1150 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1151 real * vdwioffsetptr2;
1152 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1153 real * vdwioffsetptr3;
1154 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1155 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1156 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1157 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1158 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1159 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1160 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1161 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1162 __m256d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1163 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1164 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1165 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1166 __m256d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1167 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1168 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1169 __m256d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1170 __m256d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1171 __m256d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1172 __m256d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1173 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
1176 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1179 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
1180 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
1182 __m128i ifour = _mm_set1_epi32(4);
1183 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1185 __m256d dummy_mask,cutoff_mask;
1186 __m128 tmpmask0,tmpmask1;
1187 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1188 __m256d one = _mm256_set1_pd(1.0);
1189 __m256d two = _mm256_set1_pd(2.0);
1195 jindex = nlist->jindex;
1197 shiftidx = nlist->shift;
1199 shiftvec = fr->shift_vec[0];
1200 fshift = fr->fshift[0];
1201 facel = _mm256_set1_pd(fr->epsfac);
1202 charge = mdatoms->chargeA;
1203 nvdwtype = fr->ntype;
1204 vdwparam = fr->nbfp;
1205 vdwtype = mdatoms->typeA;
1207 vftab = kernel_data->table_vdw->data;
1208 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
1210 /* Setup water-specific parameters */
1211 inr = nlist->iinr[0];
1212 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1213 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1214 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
1215 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1217 jq1 = _mm256_set1_pd(charge[inr+1]);
1218 jq2 = _mm256_set1_pd(charge[inr+2]);
1219 jq3 = _mm256_set1_pd(charge[inr+3]);
1220 vdwjidx0A = 2*vdwtype[inr+0];
1221 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
1222 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
1223 qq11 = _mm256_mul_pd(iq1,jq1);
1224 qq12 = _mm256_mul_pd(iq1,jq2);
1225 qq13 = _mm256_mul_pd(iq1,jq3);
1226 qq21 = _mm256_mul_pd(iq2,jq1);
1227 qq22 = _mm256_mul_pd(iq2,jq2);
1228 qq23 = _mm256_mul_pd(iq2,jq3);
1229 qq31 = _mm256_mul_pd(iq3,jq1);
1230 qq32 = _mm256_mul_pd(iq3,jq2);
1231 qq33 = _mm256_mul_pd(iq3,jq3);
1233 /* Avoid stupid compiler warnings */
1234 jnrA = jnrB = jnrC = jnrD = 0;
1235 j_coord_offsetA = 0;
1236 j_coord_offsetB = 0;
1237 j_coord_offsetC = 0;
1238 j_coord_offsetD = 0;
1243 for(iidx=0;iidx<4*DIM;iidx++)
1245 scratch[iidx] = 0.0;
1248 /* Start outer loop over neighborlists */
1249 for(iidx=0; iidx<nri; iidx++)
1251 /* Load shift vector for this list */
1252 i_shift_offset = DIM*shiftidx[iidx];
1254 /* Load limits for loop over neighbors */
1255 j_index_start = jindex[iidx];
1256 j_index_end = jindex[iidx+1];
1258 /* Get outer coordinate index */
1260 i_coord_offset = DIM*inr;
1262 /* Load i particle coords and add shift vector */
1263 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1264 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1266 fix0 = _mm256_setzero_pd();
1267 fiy0 = _mm256_setzero_pd();
1268 fiz0 = _mm256_setzero_pd();
1269 fix1 = _mm256_setzero_pd();
1270 fiy1 = _mm256_setzero_pd();
1271 fiz1 = _mm256_setzero_pd();
1272 fix2 = _mm256_setzero_pd();
1273 fiy2 = _mm256_setzero_pd();
1274 fiz2 = _mm256_setzero_pd();
1275 fix3 = _mm256_setzero_pd();
1276 fiy3 = _mm256_setzero_pd();
1277 fiz3 = _mm256_setzero_pd();
1279 /* Start inner kernel loop */
1280 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1283 /* Get j neighbor index, and coordinate index */
1285 jnrB = jjnr[jidx+1];
1286 jnrC = jjnr[jidx+2];
1287 jnrD = jjnr[jidx+3];
1288 j_coord_offsetA = DIM*jnrA;
1289 j_coord_offsetB = DIM*jnrB;
1290 j_coord_offsetC = DIM*jnrC;
1291 j_coord_offsetD = DIM*jnrD;
1293 /* load j atom coordinates */
1294 gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1295 x+j_coord_offsetC,x+j_coord_offsetD,
1296 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1297 &jy2,&jz2,&jx3,&jy3,&jz3);
1299 /* Calculate displacement vector */
1300 dx00 = _mm256_sub_pd(ix0,jx0);
1301 dy00 = _mm256_sub_pd(iy0,jy0);
1302 dz00 = _mm256_sub_pd(iz0,jz0);
1303 dx11 = _mm256_sub_pd(ix1,jx1);
1304 dy11 = _mm256_sub_pd(iy1,jy1);
1305 dz11 = _mm256_sub_pd(iz1,jz1);
1306 dx12 = _mm256_sub_pd(ix1,jx2);
1307 dy12 = _mm256_sub_pd(iy1,jy2);
1308 dz12 = _mm256_sub_pd(iz1,jz2);
1309 dx13 = _mm256_sub_pd(ix1,jx3);
1310 dy13 = _mm256_sub_pd(iy1,jy3);
1311 dz13 = _mm256_sub_pd(iz1,jz3);
1312 dx21 = _mm256_sub_pd(ix2,jx1);
1313 dy21 = _mm256_sub_pd(iy2,jy1);
1314 dz21 = _mm256_sub_pd(iz2,jz1);
1315 dx22 = _mm256_sub_pd(ix2,jx2);
1316 dy22 = _mm256_sub_pd(iy2,jy2);
1317 dz22 = _mm256_sub_pd(iz2,jz2);
1318 dx23 = _mm256_sub_pd(ix2,jx3);
1319 dy23 = _mm256_sub_pd(iy2,jy3);
1320 dz23 = _mm256_sub_pd(iz2,jz3);
1321 dx31 = _mm256_sub_pd(ix3,jx1);
1322 dy31 = _mm256_sub_pd(iy3,jy1);
1323 dz31 = _mm256_sub_pd(iz3,jz1);
1324 dx32 = _mm256_sub_pd(ix3,jx2);
1325 dy32 = _mm256_sub_pd(iy3,jy2);
1326 dz32 = _mm256_sub_pd(iz3,jz2);
1327 dx33 = _mm256_sub_pd(ix3,jx3);
1328 dy33 = _mm256_sub_pd(iy3,jy3);
1329 dz33 = _mm256_sub_pd(iz3,jz3);
1331 /* Calculate squared distance and things based on it */
1332 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1333 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1334 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1335 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
1336 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1337 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1338 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
1339 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
1340 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
1341 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
1343 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1344 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1345 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1346 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
1347 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1348 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1349 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
1350 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
1351 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
1352 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
1354 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1355 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1356 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
1357 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1358 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1359 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
1360 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
1361 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
1362 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
1364 fjx0 = _mm256_setzero_pd();
1365 fjy0 = _mm256_setzero_pd();
1366 fjz0 = _mm256_setzero_pd();
1367 fjx1 = _mm256_setzero_pd();
1368 fjy1 = _mm256_setzero_pd();
1369 fjz1 = _mm256_setzero_pd();
1370 fjx2 = _mm256_setzero_pd();
1371 fjy2 = _mm256_setzero_pd();
1372 fjz2 = _mm256_setzero_pd();
1373 fjx3 = _mm256_setzero_pd();
1374 fjy3 = _mm256_setzero_pd();
1375 fjz3 = _mm256_setzero_pd();
1377 /**************************
1378 * CALCULATE INTERACTIONS *
1379 **************************/
1381 r00 = _mm256_mul_pd(rsq00,rinv00);
1383 /* Calculate table index by multiplying r with table scale and truncate to integer */
1384 rt = _mm256_mul_pd(r00,vftabscale);
1385 vfitab = _mm256_cvttpd_epi32(rt);
1386 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1387 vfitab = _mm_slli_epi32(vfitab,3);
1389 /* CUBIC SPLINE TABLE DISPERSION */
1390 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1391 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1392 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1393 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1394 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1395 Heps = _mm256_mul_pd(vfeps,H);
1396 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1397 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1398 fvdw6 = _mm256_mul_pd(c6_00,FF);
1400 /* CUBIC SPLINE TABLE REPULSION */
1401 vfitab = _mm_add_epi32(vfitab,ifour);
1402 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1403 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1404 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1405 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1406 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1407 Heps = _mm256_mul_pd(vfeps,H);
1408 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1409 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1410 fvdw12 = _mm256_mul_pd(c12_00,FF);
1411 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1415 /* Calculate temporary vectorial force */
1416 tx = _mm256_mul_pd(fscal,dx00);
1417 ty = _mm256_mul_pd(fscal,dy00);
1418 tz = _mm256_mul_pd(fscal,dz00);
1420 /* Update vectorial force */
1421 fix0 = _mm256_add_pd(fix0,tx);
1422 fiy0 = _mm256_add_pd(fiy0,ty);
1423 fiz0 = _mm256_add_pd(fiz0,tz);
1425 fjx0 = _mm256_add_pd(fjx0,tx);
1426 fjy0 = _mm256_add_pd(fjy0,ty);
1427 fjz0 = _mm256_add_pd(fjz0,tz);
1429 /**************************
1430 * CALCULATE INTERACTIONS *
1431 **************************/
1433 /* COULOMB ELECTROSTATICS */
1434 velec = _mm256_mul_pd(qq11,rinv11);
1435 felec = _mm256_mul_pd(velec,rinvsq11);
1439 /* Calculate temporary vectorial force */
1440 tx = _mm256_mul_pd(fscal,dx11);
1441 ty = _mm256_mul_pd(fscal,dy11);
1442 tz = _mm256_mul_pd(fscal,dz11);
1444 /* Update vectorial force */
1445 fix1 = _mm256_add_pd(fix1,tx);
1446 fiy1 = _mm256_add_pd(fiy1,ty);
1447 fiz1 = _mm256_add_pd(fiz1,tz);
1449 fjx1 = _mm256_add_pd(fjx1,tx);
1450 fjy1 = _mm256_add_pd(fjy1,ty);
1451 fjz1 = _mm256_add_pd(fjz1,tz);
1453 /**************************
1454 * CALCULATE INTERACTIONS *
1455 **************************/
1457 /* COULOMB ELECTROSTATICS */
1458 velec = _mm256_mul_pd(qq12,rinv12);
1459 felec = _mm256_mul_pd(velec,rinvsq12);
1463 /* Calculate temporary vectorial force */
1464 tx = _mm256_mul_pd(fscal,dx12);
1465 ty = _mm256_mul_pd(fscal,dy12);
1466 tz = _mm256_mul_pd(fscal,dz12);
1468 /* Update vectorial force */
1469 fix1 = _mm256_add_pd(fix1,tx);
1470 fiy1 = _mm256_add_pd(fiy1,ty);
1471 fiz1 = _mm256_add_pd(fiz1,tz);
1473 fjx2 = _mm256_add_pd(fjx2,tx);
1474 fjy2 = _mm256_add_pd(fjy2,ty);
1475 fjz2 = _mm256_add_pd(fjz2,tz);
1477 /**************************
1478 * CALCULATE INTERACTIONS *
1479 **************************/
1481 /* COULOMB ELECTROSTATICS */
1482 velec = _mm256_mul_pd(qq13,rinv13);
1483 felec = _mm256_mul_pd(velec,rinvsq13);
1487 /* Calculate temporary vectorial force */
1488 tx = _mm256_mul_pd(fscal,dx13);
1489 ty = _mm256_mul_pd(fscal,dy13);
1490 tz = _mm256_mul_pd(fscal,dz13);
1492 /* Update vectorial force */
1493 fix1 = _mm256_add_pd(fix1,tx);
1494 fiy1 = _mm256_add_pd(fiy1,ty);
1495 fiz1 = _mm256_add_pd(fiz1,tz);
1497 fjx3 = _mm256_add_pd(fjx3,tx);
1498 fjy3 = _mm256_add_pd(fjy3,ty);
1499 fjz3 = _mm256_add_pd(fjz3,tz);
1501 /**************************
1502 * CALCULATE INTERACTIONS *
1503 **************************/
1505 /* COULOMB ELECTROSTATICS */
1506 velec = _mm256_mul_pd(qq21,rinv21);
1507 felec = _mm256_mul_pd(velec,rinvsq21);
1511 /* Calculate temporary vectorial force */
1512 tx = _mm256_mul_pd(fscal,dx21);
1513 ty = _mm256_mul_pd(fscal,dy21);
1514 tz = _mm256_mul_pd(fscal,dz21);
1516 /* Update vectorial force */
1517 fix2 = _mm256_add_pd(fix2,tx);
1518 fiy2 = _mm256_add_pd(fiy2,ty);
1519 fiz2 = _mm256_add_pd(fiz2,tz);
1521 fjx1 = _mm256_add_pd(fjx1,tx);
1522 fjy1 = _mm256_add_pd(fjy1,ty);
1523 fjz1 = _mm256_add_pd(fjz1,tz);
1525 /**************************
1526 * CALCULATE INTERACTIONS *
1527 **************************/
1529 /* COULOMB ELECTROSTATICS */
1530 velec = _mm256_mul_pd(qq22,rinv22);
1531 felec = _mm256_mul_pd(velec,rinvsq22);
1535 /* Calculate temporary vectorial force */
1536 tx = _mm256_mul_pd(fscal,dx22);
1537 ty = _mm256_mul_pd(fscal,dy22);
1538 tz = _mm256_mul_pd(fscal,dz22);
1540 /* Update vectorial force */
1541 fix2 = _mm256_add_pd(fix2,tx);
1542 fiy2 = _mm256_add_pd(fiy2,ty);
1543 fiz2 = _mm256_add_pd(fiz2,tz);
1545 fjx2 = _mm256_add_pd(fjx2,tx);
1546 fjy2 = _mm256_add_pd(fjy2,ty);
1547 fjz2 = _mm256_add_pd(fjz2,tz);
1549 /**************************
1550 * CALCULATE INTERACTIONS *
1551 **************************/
1553 /* COULOMB ELECTROSTATICS */
1554 velec = _mm256_mul_pd(qq23,rinv23);
1555 felec = _mm256_mul_pd(velec,rinvsq23);
1559 /* Calculate temporary vectorial force */
1560 tx = _mm256_mul_pd(fscal,dx23);
1561 ty = _mm256_mul_pd(fscal,dy23);
1562 tz = _mm256_mul_pd(fscal,dz23);
1564 /* Update vectorial force */
1565 fix2 = _mm256_add_pd(fix2,tx);
1566 fiy2 = _mm256_add_pd(fiy2,ty);
1567 fiz2 = _mm256_add_pd(fiz2,tz);
1569 fjx3 = _mm256_add_pd(fjx3,tx);
1570 fjy3 = _mm256_add_pd(fjy3,ty);
1571 fjz3 = _mm256_add_pd(fjz3,tz);
1573 /**************************
1574 * CALCULATE INTERACTIONS *
1575 **************************/
1577 /* COULOMB ELECTROSTATICS */
1578 velec = _mm256_mul_pd(qq31,rinv31);
1579 felec = _mm256_mul_pd(velec,rinvsq31);
1583 /* Calculate temporary vectorial force */
1584 tx = _mm256_mul_pd(fscal,dx31);
1585 ty = _mm256_mul_pd(fscal,dy31);
1586 tz = _mm256_mul_pd(fscal,dz31);
1588 /* Update vectorial force */
1589 fix3 = _mm256_add_pd(fix3,tx);
1590 fiy3 = _mm256_add_pd(fiy3,ty);
1591 fiz3 = _mm256_add_pd(fiz3,tz);
1593 fjx1 = _mm256_add_pd(fjx1,tx);
1594 fjy1 = _mm256_add_pd(fjy1,ty);
1595 fjz1 = _mm256_add_pd(fjz1,tz);
1597 /**************************
1598 * CALCULATE INTERACTIONS *
1599 **************************/
1601 /* COULOMB ELECTROSTATICS */
1602 velec = _mm256_mul_pd(qq32,rinv32);
1603 felec = _mm256_mul_pd(velec,rinvsq32);
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 /* COULOMB ELECTROSTATICS */
1626 velec = _mm256_mul_pd(qq33,rinv33);
1627 felec = _mm256_mul_pd(velec,rinvsq33);
1631 /* Calculate temporary vectorial force */
1632 tx = _mm256_mul_pd(fscal,dx33);
1633 ty = _mm256_mul_pd(fscal,dy33);
1634 tz = _mm256_mul_pd(fscal,dz33);
1636 /* Update vectorial force */
1637 fix3 = _mm256_add_pd(fix3,tx);
1638 fiy3 = _mm256_add_pd(fiy3,ty);
1639 fiz3 = _mm256_add_pd(fiz3,tz);
1641 fjx3 = _mm256_add_pd(fjx3,tx);
1642 fjy3 = _mm256_add_pd(fjy3,ty);
1643 fjz3 = _mm256_add_pd(fjz3,tz);
1645 fjptrA = f+j_coord_offsetA;
1646 fjptrB = f+j_coord_offsetB;
1647 fjptrC = f+j_coord_offsetC;
1648 fjptrD = f+j_coord_offsetD;
1650 gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1651 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1652 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1654 /* Inner loop uses 285 flops */
1657 if(jidx<j_index_end)
1660 /* Get j neighbor index, and coordinate index */
1661 jnrlistA = jjnr[jidx];
1662 jnrlistB = jjnr[jidx+1];
1663 jnrlistC = jjnr[jidx+2];
1664 jnrlistD = jjnr[jidx+3];
1665 /* Sign of each element will be negative for non-real atoms.
1666 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1667 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1669 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1671 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1672 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1673 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1675 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1676 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1677 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1678 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1679 j_coord_offsetA = DIM*jnrA;
1680 j_coord_offsetB = DIM*jnrB;
1681 j_coord_offsetC = DIM*jnrC;
1682 j_coord_offsetD = DIM*jnrD;
1684 /* load j atom coordinates */
1685 gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1686 x+j_coord_offsetC,x+j_coord_offsetD,
1687 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1688 &jy2,&jz2,&jx3,&jy3,&jz3);
1690 /* Calculate displacement vector */
1691 dx00 = _mm256_sub_pd(ix0,jx0);
1692 dy00 = _mm256_sub_pd(iy0,jy0);
1693 dz00 = _mm256_sub_pd(iz0,jz0);
1694 dx11 = _mm256_sub_pd(ix1,jx1);
1695 dy11 = _mm256_sub_pd(iy1,jy1);
1696 dz11 = _mm256_sub_pd(iz1,jz1);
1697 dx12 = _mm256_sub_pd(ix1,jx2);
1698 dy12 = _mm256_sub_pd(iy1,jy2);
1699 dz12 = _mm256_sub_pd(iz1,jz2);
1700 dx13 = _mm256_sub_pd(ix1,jx3);
1701 dy13 = _mm256_sub_pd(iy1,jy3);
1702 dz13 = _mm256_sub_pd(iz1,jz3);
1703 dx21 = _mm256_sub_pd(ix2,jx1);
1704 dy21 = _mm256_sub_pd(iy2,jy1);
1705 dz21 = _mm256_sub_pd(iz2,jz1);
1706 dx22 = _mm256_sub_pd(ix2,jx2);
1707 dy22 = _mm256_sub_pd(iy2,jy2);
1708 dz22 = _mm256_sub_pd(iz2,jz2);
1709 dx23 = _mm256_sub_pd(ix2,jx3);
1710 dy23 = _mm256_sub_pd(iy2,jy3);
1711 dz23 = _mm256_sub_pd(iz2,jz3);
1712 dx31 = _mm256_sub_pd(ix3,jx1);
1713 dy31 = _mm256_sub_pd(iy3,jy1);
1714 dz31 = _mm256_sub_pd(iz3,jz1);
1715 dx32 = _mm256_sub_pd(ix3,jx2);
1716 dy32 = _mm256_sub_pd(iy3,jy2);
1717 dz32 = _mm256_sub_pd(iz3,jz2);
1718 dx33 = _mm256_sub_pd(ix3,jx3);
1719 dy33 = _mm256_sub_pd(iy3,jy3);
1720 dz33 = _mm256_sub_pd(iz3,jz3);
1722 /* Calculate squared distance and things based on it */
1723 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1724 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1725 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1726 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
1727 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1728 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1729 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
1730 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
1731 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
1732 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
1734 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1735 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1736 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1737 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
1738 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1739 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1740 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
1741 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
1742 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
1743 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
1745 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1746 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1747 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
1748 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1749 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1750 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
1751 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
1752 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
1753 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
1755 fjx0 = _mm256_setzero_pd();
1756 fjy0 = _mm256_setzero_pd();
1757 fjz0 = _mm256_setzero_pd();
1758 fjx1 = _mm256_setzero_pd();
1759 fjy1 = _mm256_setzero_pd();
1760 fjz1 = _mm256_setzero_pd();
1761 fjx2 = _mm256_setzero_pd();
1762 fjy2 = _mm256_setzero_pd();
1763 fjz2 = _mm256_setzero_pd();
1764 fjx3 = _mm256_setzero_pd();
1765 fjy3 = _mm256_setzero_pd();
1766 fjz3 = _mm256_setzero_pd();
1768 /**************************
1769 * CALCULATE INTERACTIONS *
1770 **************************/
1772 r00 = _mm256_mul_pd(rsq00,rinv00);
1773 r00 = _mm256_andnot_pd(dummy_mask,r00);
1775 /* Calculate table index by multiplying r with table scale and truncate to integer */
1776 rt = _mm256_mul_pd(r00,vftabscale);
1777 vfitab = _mm256_cvttpd_epi32(rt);
1778 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1779 vfitab = _mm_slli_epi32(vfitab,3);
1781 /* CUBIC SPLINE TABLE DISPERSION */
1782 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1783 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1784 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1785 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1786 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1787 Heps = _mm256_mul_pd(vfeps,H);
1788 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1789 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1790 fvdw6 = _mm256_mul_pd(c6_00,FF);
1792 /* CUBIC SPLINE TABLE REPULSION */
1793 vfitab = _mm_add_epi32(vfitab,ifour);
1794 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1795 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1796 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1797 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1798 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1799 Heps = _mm256_mul_pd(vfeps,H);
1800 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1801 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1802 fvdw12 = _mm256_mul_pd(c12_00,FF);
1803 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1807 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1809 /* Calculate temporary vectorial force */
1810 tx = _mm256_mul_pd(fscal,dx00);
1811 ty = _mm256_mul_pd(fscal,dy00);
1812 tz = _mm256_mul_pd(fscal,dz00);
1814 /* Update vectorial force */
1815 fix0 = _mm256_add_pd(fix0,tx);
1816 fiy0 = _mm256_add_pd(fiy0,ty);
1817 fiz0 = _mm256_add_pd(fiz0,tz);
1819 fjx0 = _mm256_add_pd(fjx0,tx);
1820 fjy0 = _mm256_add_pd(fjy0,ty);
1821 fjz0 = _mm256_add_pd(fjz0,tz);
1823 /**************************
1824 * CALCULATE INTERACTIONS *
1825 **************************/
1827 /* COULOMB ELECTROSTATICS */
1828 velec = _mm256_mul_pd(qq11,rinv11);
1829 felec = _mm256_mul_pd(velec,rinvsq11);
1833 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1835 /* Calculate temporary vectorial force */
1836 tx = _mm256_mul_pd(fscal,dx11);
1837 ty = _mm256_mul_pd(fscal,dy11);
1838 tz = _mm256_mul_pd(fscal,dz11);
1840 /* Update vectorial force */
1841 fix1 = _mm256_add_pd(fix1,tx);
1842 fiy1 = _mm256_add_pd(fiy1,ty);
1843 fiz1 = _mm256_add_pd(fiz1,tz);
1845 fjx1 = _mm256_add_pd(fjx1,tx);
1846 fjy1 = _mm256_add_pd(fjy1,ty);
1847 fjz1 = _mm256_add_pd(fjz1,tz);
1849 /**************************
1850 * CALCULATE INTERACTIONS *
1851 **************************/
1853 /* COULOMB ELECTROSTATICS */
1854 velec = _mm256_mul_pd(qq12,rinv12);
1855 felec = _mm256_mul_pd(velec,rinvsq12);
1859 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1861 /* Calculate temporary vectorial force */
1862 tx = _mm256_mul_pd(fscal,dx12);
1863 ty = _mm256_mul_pd(fscal,dy12);
1864 tz = _mm256_mul_pd(fscal,dz12);
1866 /* Update vectorial force */
1867 fix1 = _mm256_add_pd(fix1,tx);
1868 fiy1 = _mm256_add_pd(fiy1,ty);
1869 fiz1 = _mm256_add_pd(fiz1,tz);
1871 fjx2 = _mm256_add_pd(fjx2,tx);
1872 fjy2 = _mm256_add_pd(fjy2,ty);
1873 fjz2 = _mm256_add_pd(fjz2,tz);
1875 /**************************
1876 * CALCULATE INTERACTIONS *
1877 **************************/
1879 /* COULOMB ELECTROSTATICS */
1880 velec = _mm256_mul_pd(qq13,rinv13);
1881 felec = _mm256_mul_pd(velec,rinvsq13);
1885 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1887 /* Calculate temporary vectorial force */
1888 tx = _mm256_mul_pd(fscal,dx13);
1889 ty = _mm256_mul_pd(fscal,dy13);
1890 tz = _mm256_mul_pd(fscal,dz13);
1892 /* Update vectorial force */
1893 fix1 = _mm256_add_pd(fix1,tx);
1894 fiy1 = _mm256_add_pd(fiy1,ty);
1895 fiz1 = _mm256_add_pd(fiz1,tz);
1897 fjx3 = _mm256_add_pd(fjx3,tx);
1898 fjy3 = _mm256_add_pd(fjy3,ty);
1899 fjz3 = _mm256_add_pd(fjz3,tz);
1901 /**************************
1902 * CALCULATE INTERACTIONS *
1903 **************************/
1905 /* COULOMB ELECTROSTATICS */
1906 velec = _mm256_mul_pd(qq21,rinv21);
1907 felec = _mm256_mul_pd(velec,rinvsq21);
1911 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1913 /* Calculate temporary vectorial force */
1914 tx = _mm256_mul_pd(fscal,dx21);
1915 ty = _mm256_mul_pd(fscal,dy21);
1916 tz = _mm256_mul_pd(fscal,dz21);
1918 /* Update vectorial force */
1919 fix2 = _mm256_add_pd(fix2,tx);
1920 fiy2 = _mm256_add_pd(fiy2,ty);
1921 fiz2 = _mm256_add_pd(fiz2,tz);
1923 fjx1 = _mm256_add_pd(fjx1,tx);
1924 fjy1 = _mm256_add_pd(fjy1,ty);
1925 fjz1 = _mm256_add_pd(fjz1,tz);
1927 /**************************
1928 * CALCULATE INTERACTIONS *
1929 **************************/
1931 /* COULOMB ELECTROSTATICS */
1932 velec = _mm256_mul_pd(qq22,rinv22);
1933 felec = _mm256_mul_pd(velec,rinvsq22);
1937 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1939 /* Calculate temporary vectorial force */
1940 tx = _mm256_mul_pd(fscal,dx22);
1941 ty = _mm256_mul_pd(fscal,dy22);
1942 tz = _mm256_mul_pd(fscal,dz22);
1944 /* Update vectorial force */
1945 fix2 = _mm256_add_pd(fix2,tx);
1946 fiy2 = _mm256_add_pd(fiy2,ty);
1947 fiz2 = _mm256_add_pd(fiz2,tz);
1949 fjx2 = _mm256_add_pd(fjx2,tx);
1950 fjy2 = _mm256_add_pd(fjy2,ty);
1951 fjz2 = _mm256_add_pd(fjz2,tz);
1953 /**************************
1954 * CALCULATE INTERACTIONS *
1955 **************************/
1957 /* COULOMB ELECTROSTATICS */
1958 velec = _mm256_mul_pd(qq23,rinv23);
1959 felec = _mm256_mul_pd(velec,rinvsq23);
1963 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1965 /* Calculate temporary vectorial force */
1966 tx = _mm256_mul_pd(fscal,dx23);
1967 ty = _mm256_mul_pd(fscal,dy23);
1968 tz = _mm256_mul_pd(fscal,dz23);
1970 /* Update vectorial force */
1971 fix2 = _mm256_add_pd(fix2,tx);
1972 fiy2 = _mm256_add_pd(fiy2,ty);
1973 fiz2 = _mm256_add_pd(fiz2,tz);
1975 fjx3 = _mm256_add_pd(fjx3,tx);
1976 fjy3 = _mm256_add_pd(fjy3,ty);
1977 fjz3 = _mm256_add_pd(fjz3,tz);
1979 /**************************
1980 * CALCULATE INTERACTIONS *
1981 **************************/
1983 /* COULOMB ELECTROSTATICS */
1984 velec = _mm256_mul_pd(qq31,rinv31);
1985 felec = _mm256_mul_pd(velec,rinvsq31);
1989 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1991 /* Calculate temporary vectorial force */
1992 tx = _mm256_mul_pd(fscal,dx31);
1993 ty = _mm256_mul_pd(fscal,dy31);
1994 tz = _mm256_mul_pd(fscal,dz31);
1996 /* Update vectorial force */
1997 fix3 = _mm256_add_pd(fix3,tx);
1998 fiy3 = _mm256_add_pd(fiy3,ty);
1999 fiz3 = _mm256_add_pd(fiz3,tz);
2001 fjx1 = _mm256_add_pd(fjx1,tx);
2002 fjy1 = _mm256_add_pd(fjy1,ty);
2003 fjz1 = _mm256_add_pd(fjz1,tz);
2005 /**************************
2006 * CALCULATE INTERACTIONS *
2007 **************************/
2009 /* COULOMB ELECTROSTATICS */
2010 velec = _mm256_mul_pd(qq32,rinv32);
2011 felec = _mm256_mul_pd(velec,rinvsq32);
2015 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2017 /* Calculate temporary vectorial force */
2018 tx = _mm256_mul_pd(fscal,dx32);
2019 ty = _mm256_mul_pd(fscal,dy32);
2020 tz = _mm256_mul_pd(fscal,dz32);
2022 /* Update vectorial force */
2023 fix3 = _mm256_add_pd(fix3,tx);
2024 fiy3 = _mm256_add_pd(fiy3,ty);
2025 fiz3 = _mm256_add_pd(fiz3,tz);
2027 fjx2 = _mm256_add_pd(fjx2,tx);
2028 fjy2 = _mm256_add_pd(fjy2,ty);
2029 fjz2 = _mm256_add_pd(fjz2,tz);
2031 /**************************
2032 * CALCULATE INTERACTIONS *
2033 **************************/
2035 /* COULOMB ELECTROSTATICS */
2036 velec = _mm256_mul_pd(qq33,rinv33);
2037 felec = _mm256_mul_pd(velec,rinvsq33);
2041 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2043 /* Calculate temporary vectorial force */
2044 tx = _mm256_mul_pd(fscal,dx33);
2045 ty = _mm256_mul_pd(fscal,dy33);
2046 tz = _mm256_mul_pd(fscal,dz33);
2048 /* Update vectorial force */
2049 fix3 = _mm256_add_pd(fix3,tx);
2050 fiy3 = _mm256_add_pd(fiy3,ty);
2051 fiz3 = _mm256_add_pd(fiz3,tz);
2053 fjx3 = _mm256_add_pd(fjx3,tx);
2054 fjy3 = _mm256_add_pd(fjy3,ty);
2055 fjz3 = _mm256_add_pd(fjz3,tz);
2057 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2058 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2059 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2060 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2062 gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
2063 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2064 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2066 /* Inner loop uses 286 flops */
2069 /* End of innermost loop */
2071 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2072 f+i_coord_offset,fshift+i_shift_offset);
2074 /* Increment number of inner iterations */
2075 inneriter += j_index_end - j_index_start;
2077 /* Outer loop uses 24 flops */
2080 /* Increment number of outer iterations */
2083 /* Update outer/inner flops */
2085 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*286);