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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 "types/simple.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_VdwLJ_GeomW4W4_VF_avx_256_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRF_VdwLJ_GeomW4W4_VF_avx_256_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
79 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
85 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 real * vdwioffsetptr1;
89 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 real * vdwioffsetptr2;
91 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 real * vdwioffsetptr3;
93 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
94 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
95 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
96 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
97 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
98 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
99 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
100 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
101 __m256d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
102 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
103 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
104 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
105 __m256d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
106 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
107 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
108 __m256d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
109 __m256d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
110 __m256d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
111 __m256d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
112 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
115 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
118 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
119 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
120 __m256d dummy_mask,cutoff_mask;
121 __m128 tmpmask0,tmpmask1;
122 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
123 __m256d one = _mm256_set1_pd(1.0);
124 __m256d two = _mm256_set1_pd(2.0);
130 jindex = nlist->jindex;
132 shiftidx = nlist->shift;
134 shiftvec = fr->shift_vec[0];
135 fshift = fr->fshift[0];
136 facel = _mm256_set1_pd(fr->epsfac);
137 charge = mdatoms->chargeA;
138 krf = _mm256_set1_pd(fr->ic->k_rf);
139 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
140 crf = _mm256_set1_pd(fr->ic->c_rf);
141 nvdwtype = fr->ntype;
143 vdwtype = mdatoms->typeA;
145 /* Setup water-specific parameters */
146 inr = nlist->iinr[0];
147 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
148 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
149 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
150 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
152 jq1 = _mm256_set1_pd(charge[inr+1]);
153 jq2 = _mm256_set1_pd(charge[inr+2]);
154 jq3 = _mm256_set1_pd(charge[inr+3]);
155 vdwjidx0A = 2*vdwtype[inr+0];
156 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
157 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
158 qq11 = _mm256_mul_pd(iq1,jq1);
159 qq12 = _mm256_mul_pd(iq1,jq2);
160 qq13 = _mm256_mul_pd(iq1,jq3);
161 qq21 = _mm256_mul_pd(iq2,jq1);
162 qq22 = _mm256_mul_pd(iq2,jq2);
163 qq23 = _mm256_mul_pd(iq2,jq3);
164 qq31 = _mm256_mul_pd(iq3,jq1);
165 qq32 = _mm256_mul_pd(iq3,jq2);
166 qq33 = _mm256_mul_pd(iq3,jq3);
168 /* Avoid stupid compiler warnings */
169 jnrA = jnrB = jnrC = jnrD = 0;
178 for(iidx=0;iidx<4*DIM;iidx++)
183 /* Start outer loop over neighborlists */
184 for(iidx=0; iidx<nri; iidx++)
186 /* Load shift vector for this list */
187 i_shift_offset = DIM*shiftidx[iidx];
189 /* Load limits for loop over neighbors */
190 j_index_start = jindex[iidx];
191 j_index_end = jindex[iidx+1];
193 /* Get outer coordinate index */
195 i_coord_offset = DIM*inr;
197 /* Load i particle coords and add shift vector */
198 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
199 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
201 fix0 = _mm256_setzero_pd();
202 fiy0 = _mm256_setzero_pd();
203 fiz0 = _mm256_setzero_pd();
204 fix1 = _mm256_setzero_pd();
205 fiy1 = _mm256_setzero_pd();
206 fiz1 = _mm256_setzero_pd();
207 fix2 = _mm256_setzero_pd();
208 fiy2 = _mm256_setzero_pd();
209 fiz2 = _mm256_setzero_pd();
210 fix3 = _mm256_setzero_pd();
211 fiy3 = _mm256_setzero_pd();
212 fiz3 = _mm256_setzero_pd();
214 /* Reset potential sums */
215 velecsum = _mm256_setzero_pd();
216 vvdwsum = _mm256_setzero_pd();
218 /* Start inner kernel loop */
219 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
222 /* Get j neighbor index, and coordinate index */
227 j_coord_offsetA = DIM*jnrA;
228 j_coord_offsetB = DIM*jnrB;
229 j_coord_offsetC = DIM*jnrC;
230 j_coord_offsetD = DIM*jnrD;
232 /* load j atom coordinates */
233 gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
234 x+j_coord_offsetC,x+j_coord_offsetD,
235 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
236 &jy2,&jz2,&jx3,&jy3,&jz3);
238 /* Calculate displacement vector */
239 dx00 = _mm256_sub_pd(ix0,jx0);
240 dy00 = _mm256_sub_pd(iy0,jy0);
241 dz00 = _mm256_sub_pd(iz0,jz0);
242 dx11 = _mm256_sub_pd(ix1,jx1);
243 dy11 = _mm256_sub_pd(iy1,jy1);
244 dz11 = _mm256_sub_pd(iz1,jz1);
245 dx12 = _mm256_sub_pd(ix1,jx2);
246 dy12 = _mm256_sub_pd(iy1,jy2);
247 dz12 = _mm256_sub_pd(iz1,jz2);
248 dx13 = _mm256_sub_pd(ix1,jx3);
249 dy13 = _mm256_sub_pd(iy1,jy3);
250 dz13 = _mm256_sub_pd(iz1,jz3);
251 dx21 = _mm256_sub_pd(ix2,jx1);
252 dy21 = _mm256_sub_pd(iy2,jy1);
253 dz21 = _mm256_sub_pd(iz2,jz1);
254 dx22 = _mm256_sub_pd(ix2,jx2);
255 dy22 = _mm256_sub_pd(iy2,jy2);
256 dz22 = _mm256_sub_pd(iz2,jz2);
257 dx23 = _mm256_sub_pd(ix2,jx3);
258 dy23 = _mm256_sub_pd(iy2,jy3);
259 dz23 = _mm256_sub_pd(iz2,jz3);
260 dx31 = _mm256_sub_pd(ix3,jx1);
261 dy31 = _mm256_sub_pd(iy3,jy1);
262 dz31 = _mm256_sub_pd(iz3,jz1);
263 dx32 = _mm256_sub_pd(ix3,jx2);
264 dy32 = _mm256_sub_pd(iy3,jy2);
265 dz32 = _mm256_sub_pd(iz3,jz2);
266 dx33 = _mm256_sub_pd(ix3,jx3);
267 dy33 = _mm256_sub_pd(iy3,jy3);
268 dz33 = _mm256_sub_pd(iz3,jz3);
270 /* Calculate squared distance and things based on it */
271 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
272 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
273 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
274 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
275 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
276 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
277 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
278 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
279 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
280 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
282 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
283 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
284 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
285 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
286 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
287 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
288 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
289 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
290 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
292 rinvsq00 = gmx_mm256_inv_pd(rsq00);
293 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
294 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
295 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
296 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
297 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
298 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
299 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
300 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
301 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
303 fjx0 = _mm256_setzero_pd();
304 fjy0 = _mm256_setzero_pd();
305 fjz0 = _mm256_setzero_pd();
306 fjx1 = _mm256_setzero_pd();
307 fjy1 = _mm256_setzero_pd();
308 fjz1 = _mm256_setzero_pd();
309 fjx2 = _mm256_setzero_pd();
310 fjy2 = _mm256_setzero_pd();
311 fjz2 = _mm256_setzero_pd();
312 fjx3 = _mm256_setzero_pd();
313 fjy3 = _mm256_setzero_pd();
314 fjz3 = _mm256_setzero_pd();
316 /**************************
317 * CALCULATE INTERACTIONS *
318 **************************/
320 /* LENNARD-JONES DISPERSION/REPULSION */
322 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
323 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
324 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
325 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
326 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
328 /* Update potential sum for this i atom from the interaction with this j atom. */
329 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
333 /* Calculate temporary vectorial force */
334 tx = _mm256_mul_pd(fscal,dx00);
335 ty = _mm256_mul_pd(fscal,dy00);
336 tz = _mm256_mul_pd(fscal,dz00);
338 /* Update vectorial force */
339 fix0 = _mm256_add_pd(fix0,tx);
340 fiy0 = _mm256_add_pd(fiy0,ty);
341 fiz0 = _mm256_add_pd(fiz0,tz);
343 fjx0 = _mm256_add_pd(fjx0,tx);
344 fjy0 = _mm256_add_pd(fjy0,ty);
345 fjz0 = _mm256_add_pd(fjz0,tz);
347 /**************************
348 * CALCULATE INTERACTIONS *
349 **************************/
351 /* REACTION-FIELD ELECTROSTATICS */
352 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
353 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
355 /* Update potential sum for this i atom from the interaction with this j atom. */
356 velecsum = _mm256_add_pd(velecsum,velec);
360 /* Calculate temporary vectorial force */
361 tx = _mm256_mul_pd(fscal,dx11);
362 ty = _mm256_mul_pd(fscal,dy11);
363 tz = _mm256_mul_pd(fscal,dz11);
365 /* Update vectorial force */
366 fix1 = _mm256_add_pd(fix1,tx);
367 fiy1 = _mm256_add_pd(fiy1,ty);
368 fiz1 = _mm256_add_pd(fiz1,tz);
370 fjx1 = _mm256_add_pd(fjx1,tx);
371 fjy1 = _mm256_add_pd(fjy1,ty);
372 fjz1 = _mm256_add_pd(fjz1,tz);
374 /**************************
375 * CALCULATE INTERACTIONS *
376 **************************/
378 /* REACTION-FIELD ELECTROSTATICS */
379 velec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
380 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
382 /* Update potential sum for this i atom from the interaction with this j atom. */
383 velecsum = _mm256_add_pd(velecsum,velec);
387 /* Calculate temporary vectorial force */
388 tx = _mm256_mul_pd(fscal,dx12);
389 ty = _mm256_mul_pd(fscal,dy12);
390 tz = _mm256_mul_pd(fscal,dz12);
392 /* Update vectorial force */
393 fix1 = _mm256_add_pd(fix1,tx);
394 fiy1 = _mm256_add_pd(fiy1,ty);
395 fiz1 = _mm256_add_pd(fiz1,tz);
397 fjx2 = _mm256_add_pd(fjx2,tx);
398 fjy2 = _mm256_add_pd(fjy2,ty);
399 fjz2 = _mm256_add_pd(fjz2,tz);
401 /**************************
402 * CALCULATE INTERACTIONS *
403 **************************/
405 /* REACTION-FIELD ELECTROSTATICS */
406 velec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_add_pd(rinv13,_mm256_mul_pd(krf,rsq13)),crf));
407 felec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
409 /* Update potential sum for this i atom from the interaction with this j atom. */
410 velecsum = _mm256_add_pd(velecsum,velec);
414 /* Calculate temporary vectorial force */
415 tx = _mm256_mul_pd(fscal,dx13);
416 ty = _mm256_mul_pd(fscal,dy13);
417 tz = _mm256_mul_pd(fscal,dz13);
419 /* Update vectorial force */
420 fix1 = _mm256_add_pd(fix1,tx);
421 fiy1 = _mm256_add_pd(fiy1,ty);
422 fiz1 = _mm256_add_pd(fiz1,tz);
424 fjx3 = _mm256_add_pd(fjx3,tx);
425 fjy3 = _mm256_add_pd(fjy3,ty);
426 fjz3 = _mm256_add_pd(fjz3,tz);
428 /**************************
429 * CALCULATE INTERACTIONS *
430 **************************/
432 /* REACTION-FIELD ELECTROSTATICS */
433 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
434 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
436 /* Update potential sum for this i atom from the interaction with this j atom. */
437 velecsum = _mm256_add_pd(velecsum,velec);
441 /* Calculate temporary vectorial force */
442 tx = _mm256_mul_pd(fscal,dx21);
443 ty = _mm256_mul_pd(fscal,dy21);
444 tz = _mm256_mul_pd(fscal,dz21);
446 /* Update vectorial force */
447 fix2 = _mm256_add_pd(fix2,tx);
448 fiy2 = _mm256_add_pd(fiy2,ty);
449 fiz2 = _mm256_add_pd(fiz2,tz);
451 fjx1 = _mm256_add_pd(fjx1,tx);
452 fjy1 = _mm256_add_pd(fjy1,ty);
453 fjz1 = _mm256_add_pd(fjz1,tz);
455 /**************************
456 * CALCULATE INTERACTIONS *
457 **************************/
459 /* REACTION-FIELD ELECTROSTATICS */
460 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
461 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
463 /* Update potential sum for this i atom from the interaction with this j atom. */
464 velecsum = _mm256_add_pd(velecsum,velec);
468 /* Calculate temporary vectorial force */
469 tx = _mm256_mul_pd(fscal,dx22);
470 ty = _mm256_mul_pd(fscal,dy22);
471 tz = _mm256_mul_pd(fscal,dz22);
473 /* Update vectorial force */
474 fix2 = _mm256_add_pd(fix2,tx);
475 fiy2 = _mm256_add_pd(fiy2,ty);
476 fiz2 = _mm256_add_pd(fiz2,tz);
478 fjx2 = _mm256_add_pd(fjx2,tx);
479 fjy2 = _mm256_add_pd(fjy2,ty);
480 fjz2 = _mm256_add_pd(fjz2,tz);
482 /**************************
483 * CALCULATE INTERACTIONS *
484 **************************/
486 /* REACTION-FIELD ELECTROSTATICS */
487 velec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_add_pd(rinv23,_mm256_mul_pd(krf,rsq23)),crf));
488 felec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
490 /* Update potential sum for this i atom from the interaction with this j atom. */
491 velecsum = _mm256_add_pd(velecsum,velec);
495 /* Calculate temporary vectorial force */
496 tx = _mm256_mul_pd(fscal,dx23);
497 ty = _mm256_mul_pd(fscal,dy23);
498 tz = _mm256_mul_pd(fscal,dz23);
500 /* Update vectorial force */
501 fix2 = _mm256_add_pd(fix2,tx);
502 fiy2 = _mm256_add_pd(fiy2,ty);
503 fiz2 = _mm256_add_pd(fiz2,tz);
505 fjx3 = _mm256_add_pd(fjx3,tx);
506 fjy3 = _mm256_add_pd(fjy3,ty);
507 fjz3 = _mm256_add_pd(fjz3,tz);
509 /**************************
510 * CALCULATE INTERACTIONS *
511 **************************/
513 /* REACTION-FIELD ELECTROSTATICS */
514 velec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_add_pd(rinv31,_mm256_mul_pd(krf,rsq31)),crf));
515 felec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
517 /* Update potential sum for this i atom from the interaction with this j atom. */
518 velecsum = _mm256_add_pd(velecsum,velec);
522 /* Calculate temporary vectorial force */
523 tx = _mm256_mul_pd(fscal,dx31);
524 ty = _mm256_mul_pd(fscal,dy31);
525 tz = _mm256_mul_pd(fscal,dz31);
527 /* Update vectorial force */
528 fix3 = _mm256_add_pd(fix3,tx);
529 fiy3 = _mm256_add_pd(fiy3,ty);
530 fiz3 = _mm256_add_pd(fiz3,tz);
532 fjx1 = _mm256_add_pd(fjx1,tx);
533 fjy1 = _mm256_add_pd(fjy1,ty);
534 fjz1 = _mm256_add_pd(fjz1,tz);
536 /**************************
537 * CALCULATE INTERACTIONS *
538 **************************/
540 /* REACTION-FIELD ELECTROSTATICS */
541 velec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_add_pd(rinv32,_mm256_mul_pd(krf,rsq32)),crf));
542 felec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
544 /* Update potential sum for this i atom from the interaction with this j atom. */
545 velecsum = _mm256_add_pd(velecsum,velec);
549 /* Calculate temporary vectorial force */
550 tx = _mm256_mul_pd(fscal,dx32);
551 ty = _mm256_mul_pd(fscal,dy32);
552 tz = _mm256_mul_pd(fscal,dz32);
554 /* Update vectorial force */
555 fix3 = _mm256_add_pd(fix3,tx);
556 fiy3 = _mm256_add_pd(fiy3,ty);
557 fiz3 = _mm256_add_pd(fiz3,tz);
559 fjx2 = _mm256_add_pd(fjx2,tx);
560 fjy2 = _mm256_add_pd(fjy2,ty);
561 fjz2 = _mm256_add_pd(fjz2,tz);
563 /**************************
564 * CALCULATE INTERACTIONS *
565 **************************/
567 /* REACTION-FIELD ELECTROSTATICS */
568 velec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_add_pd(rinv33,_mm256_mul_pd(krf,rsq33)),crf));
569 felec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
571 /* Update potential sum for this i atom from the interaction with this j atom. */
572 velecsum = _mm256_add_pd(velecsum,velec);
576 /* Calculate temporary vectorial force */
577 tx = _mm256_mul_pd(fscal,dx33);
578 ty = _mm256_mul_pd(fscal,dy33);
579 tz = _mm256_mul_pd(fscal,dz33);
581 /* Update vectorial force */
582 fix3 = _mm256_add_pd(fix3,tx);
583 fiy3 = _mm256_add_pd(fiy3,ty);
584 fiz3 = _mm256_add_pd(fiz3,tz);
586 fjx3 = _mm256_add_pd(fjx3,tx);
587 fjy3 = _mm256_add_pd(fjy3,ty);
588 fjz3 = _mm256_add_pd(fjz3,tz);
590 fjptrA = f+j_coord_offsetA;
591 fjptrB = f+j_coord_offsetB;
592 fjptrC = f+j_coord_offsetC;
593 fjptrD = f+j_coord_offsetD;
595 gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
596 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
597 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
599 /* Inner loop uses 323 flops */
605 /* Get j neighbor index, and coordinate index */
606 jnrlistA = jjnr[jidx];
607 jnrlistB = jjnr[jidx+1];
608 jnrlistC = jjnr[jidx+2];
609 jnrlistD = jjnr[jidx+3];
610 /* Sign of each element will be negative for non-real atoms.
611 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
612 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
614 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
616 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
617 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
618 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
620 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
621 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
622 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
623 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
624 j_coord_offsetA = DIM*jnrA;
625 j_coord_offsetB = DIM*jnrB;
626 j_coord_offsetC = DIM*jnrC;
627 j_coord_offsetD = DIM*jnrD;
629 /* load j atom coordinates */
630 gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
631 x+j_coord_offsetC,x+j_coord_offsetD,
632 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
633 &jy2,&jz2,&jx3,&jy3,&jz3);
635 /* Calculate displacement vector */
636 dx00 = _mm256_sub_pd(ix0,jx0);
637 dy00 = _mm256_sub_pd(iy0,jy0);
638 dz00 = _mm256_sub_pd(iz0,jz0);
639 dx11 = _mm256_sub_pd(ix1,jx1);
640 dy11 = _mm256_sub_pd(iy1,jy1);
641 dz11 = _mm256_sub_pd(iz1,jz1);
642 dx12 = _mm256_sub_pd(ix1,jx2);
643 dy12 = _mm256_sub_pd(iy1,jy2);
644 dz12 = _mm256_sub_pd(iz1,jz2);
645 dx13 = _mm256_sub_pd(ix1,jx3);
646 dy13 = _mm256_sub_pd(iy1,jy3);
647 dz13 = _mm256_sub_pd(iz1,jz3);
648 dx21 = _mm256_sub_pd(ix2,jx1);
649 dy21 = _mm256_sub_pd(iy2,jy1);
650 dz21 = _mm256_sub_pd(iz2,jz1);
651 dx22 = _mm256_sub_pd(ix2,jx2);
652 dy22 = _mm256_sub_pd(iy2,jy2);
653 dz22 = _mm256_sub_pd(iz2,jz2);
654 dx23 = _mm256_sub_pd(ix2,jx3);
655 dy23 = _mm256_sub_pd(iy2,jy3);
656 dz23 = _mm256_sub_pd(iz2,jz3);
657 dx31 = _mm256_sub_pd(ix3,jx1);
658 dy31 = _mm256_sub_pd(iy3,jy1);
659 dz31 = _mm256_sub_pd(iz3,jz1);
660 dx32 = _mm256_sub_pd(ix3,jx2);
661 dy32 = _mm256_sub_pd(iy3,jy2);
662 dz32 = _mm256_sub_pd(iz3,jz2);
663 dx33 = _mm256_sub_pd(ix3,jx3);
664 dy33 = _mm256_sub_pd(iy3,jy3);
665 dz33 = _mm256_sub_pd(iz3,jz3);
667 /* Calculate squared distance and things based on it */
668 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
669 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
670 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
671 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
672 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
673 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
674 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
675 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
676 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
677 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
679 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
680 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
681 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
682 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
683 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
684 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
685 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
686 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
687 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
689 rinvsq00 = gmx_mm256_inv_pd(rsq00);
690 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
691 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
692 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
693 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
694 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
695 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
696 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
697 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
698 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
700 fjx0 = _mm256_setzero_pd();
701 fjy0 = _mm256_setzero_pd();
702 fjz0 = _mm256_setzero_pd();
703 fjx1 = _mm256_setzero_pd();
704 fjy1 = _mm256_setzero_pd();
705 fjz1 = _mm256_setzero_pd();
706 fjx2 = _mm256_setzero_pd();
707 fjy2 = _mm256_setzero_pd();
708 fjz2 = _mm256_setzero_pd();
709 fjx3 = _mm256_setzero_pd();
710 fjy3 = _mm256_setzero_pd();
711 fjz3 = _mm256_setzero_pd();
713 /**************************
714 * CALCULATE INTERACTIONS *
715 **************************/
717 /* LENNARD-JONES DISPERSION/REPULSION */
719 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
720 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
721 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
722 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
723 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
725 /* Update potential sum for this i atom from the interaction with this j atom. */
726 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
727 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
731 fscal = _mm256_andnot_pd(dummy_mask,fscal);
733 /* Calculate temporary vectorial force */
734 tx = _mm256_mul_pd(fscal,dx00);
735 ty = _mm256_mul_pd(fscal,dy00);
736 tz = _mm256_mul_pd(fscal,dz00);
738 /* Update vectorial force */
739 fix0 = _mm256_add_pd(fix0,tx);
740 fiy0 = _mm256_add_pd(fiy0,ty);
741 fiz0 = _mm256_add_pd(fiz0,tz);
743 fjx0 = _mm256_add_pd(fjx0,tx);
744 fjy0 = _mm256_add_pd(fjy0,ty);
745 fjz0 = _mm256_add_pd(fjz0,tz);
747 /**************************
748 * CALCULATE INTERACTIONS *
749 **************************/
751 /* REACTION-FIELD ELECTROSTATICS */
752 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
753 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
755 /* Update potential sum for this i atom from the interaction with this j atom. */
756 velec = _mm256_andnot_pd(dummy_mask,velec);
757 velecsum = _mm256_add_pd(velecsum,velec);
761 fscal = _mm256_andnot_pd(dummy_mask,fscal);
763 /* Calculate temporary vectorial force */
764 tx = _mm256_mul_pd(fscal,dx11);
765 ty = _mm256_mul_pd(fscal,dy11);
766 tz = _mm256_mul_pd(fscal,dz11);
768 /* Update vectorial force */
769 fix1 = _mm256_add_pd(fix1,tx);
770 fiy1 = _mm256_add_pd(fiy1,ty);
771 fiz1 = _mm256_add_pd(fiz1,tz);
773 fjx1 = _mm256_add_pd(fjx1,tx);
774 fjy1 = _mm256_add_pd(fjy1,ty);
775 fjz1 = _mm256_add_pd(fjz1,tz);
777 /**************************
778 * CALCULATE INTERACTIONS *
779 **************************/
781 /* REACTION-FIELD ELECTROSTATICS */
782 velec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
783 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
785 /* Update potential sum for this i atom from the interaction with this j atom. */
786 velec = _mm256_andnot_pd(dummy_mask,velec);
787 velecsum = _mm256_add_pd(velecsum,velec);
791 fscal = _mm256_andnot_pd(dummy_mask,fscal);
793 /* Calculate temporary vectorial force */
794 tx = _mm256_mul_pd(fscal,dx12);
795 ty = _mm256_mul_pd(fscal,dy12);
796 tz = _mm256_mul_pd(fscal,dz12);
798 /* Update vectorial force */
799 fix1 = _mm256_add_pd(fix1,tx);
800 fiy1 = _mm256_add_pd(fiy1,ty);
801 fiz1 = _mm256_add_pd(fiz1,tz);
803 fjx2 = _mm256_add_pd(fjx2,tx);
804 fjy2 = _mm256_add_pd(fjy2,ty);
805 fjz2 = _mm256_add_pd(fjz2,tz);
807 /**************************
808 * CALCULATE INTERACTIONS *
809 **************************/
811 /* REACTION-FIELD ELECTROSTATICS */
812 velec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_add_pd(rinv13,_mm256_mul_pd(krf,rsq13)),crf));
813 felec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
815 /* Update potential sum for this i atom from the interaction with this j atom. */
816 velec = _mm256_andnot_pd(dummy_mask,velec);
817 velecsum = _mm256_add_pd(velecsum,velec);
821 fscal = _mm256_andnot_pd(dummy_mask,fscal);
823 /* Calculate temporary vectorial force */
824 tx = _mm256_mul_pd(fscal,dx13);
825 ty = _mm256_mul_pd(fscal,dy13);
826 tz = _mm256_mul_pd(fscal,dz13);
828 /* Update vectorial force */
829 fix1 = _mm256_add_pd(fix1,tx);
830 fiy1 = _mm256_add_pd(fiy1,ty);
831 fiz1 = _mm256_add_pd(fiz1,tz);
833 fjx3 = _mm256_add_pd(fjx3,tx);
834 fjy3 = _mm256_add_pd(fjy3,ty);
835 fjz3 = _mm256_add_pd(fjz3,tz);
837 /**************************
838 * CALCULATE INTERACTIONS *
839 **************************/
841 /* REACTION-FIELD ELECTROSTATICS */
842 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
843 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
845 /* Update potential sum for this i atom from the interaction with this j atom. */
846 velec = _mm256_andnot_pd(dummy_mask,velec);
847 velecsum = _mm256_add_pd(velecsum,velec);
851 fscal = _mm256_andnot_pd(dummy_mask,fscal);
853 /* Calculate temporary vectorial force */
854 tx = _mm256_mul_pd(fscal,dx21);
855 ty = _mm256_mul_pd(fscal,dy21);
856 tz = _mm256_mul_pd(fscal,dz21);
858 /* Update vectorial force */
859 fix2 = _mm256_add_pd(fix2,tx);
860 fiy2 = _mm256_add_pd(fiy2,ty);
861 fiz2 = _mm256_add_pd(fiz2,tz);
863 fjx1 = _mm256_add_pd(fjx1,tx);
864 fjy1 = _mm256_add_pd(fjy1,ty);
865 fjz1 = _mm256_add_pd(fjz1,tz);
867 /**************************
868 * CALCULATE INTERACTIONS *
869 **************************/
871 /* REACTION-FIELD ELECTROSTATICS */
872 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
873 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
875 /* Update potential sum for this i atom from the interaction with this j atom. */
876 velec = _mm256_andnot_pd(dummy_mask,velec);
877 velecsum = _mm256_add_pd(velecsum,velec);
881 fscal = _mm256_andnot_pd(dummy_mask,fscal);
883 /* Calculate temporary vectorial force */
884 tx = _mm256_mul_pd(fscal,dx22);
885 ty = _mm256_mul_pd(fscal,dy22);
886 tz = _mm256_mul_pd(fscal,dz22);
888 /* Update vectorial force */
889 fix2 = _mm256_add_pd(fix2,tx);
890 fiy2 = _mm256_add_pd(fiy2,ty);
891 fiz2 = _mm256_add_pd(fiz2,tz);
893 fjx2 = _mm256_add_pd(fjx2,tx);
894 fjy2 = _mm256_add_pd(fjy2,ty);
895 fjz2 = _mm256_add_pd(fjz2,tz);
897 /**************************
898 * CALCULATE INTERACTIONS *
899 **************************/
901 /* REACTION-FIELD ELECTROSTATICS */
902 velec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_add_pd(rinv23,_mm256_mul_pd(krf,rsq23)),crf));
903 felec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
905 /* Update potential sum for this i atom from the interaction with this j atom. */
906 velec = _mm256_andnot_pd(dummy_mask,velec);
907 velecsum = _mm256_add_pd(velecsum,velec);
911 fscal = _mm256_andnot_pd(dummy_mask,fscal);
913 /* Calculate temporary vectorial force */
914 tx = _mm256_mul_pd(fscal,dx23);
915 ty = _mm256_mul_pd(fscal,dy23);
916 tz = _mm256_mul_pd(fscal,dz23);
918 /* Update vectorial force */
919 fix2 = _mm256_add_pd(fix2,tx);
920 fiy2 = _mm256_add_pd(fiy2,ty);
921 fiz2 = _mm256_add_pd(fiz2,tz);
923 fjx3 = _mm256_add_pd(fjx3,tx);
924 fjy3 = _mm256_add_pd(fjy3,ty);
925 fjz3 = _mm256_add_pd(fjz3,tz);
927 /**************************
928 * CALCULATE INTERACTIONS *
929 **************************/
931 /* REACTION-FIELD ELECTROSTATICS */
932 velec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_add_pd(rinv31,_mm256_mul_pd(krf,rsq31)),crf));
933 felec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
935 /* Update potential sum for this i atom from the interaction with this j atom. */
936 velec = _mm256_andnot_pd(dummy_mask,velec);
937 velecsum = _mm256_add_pd(velecsum,velec);
941 fscal = _mm256_andnot_pd(dummy_mask,fscal);
943 /* Calculate temporary vectorial force */
944 tx = _mm256_mul_pd(fscal,dx31);
945 ty = _mm256_mul_pd(fscal,dy31);
946 tz = _mm256_mul_pd(fscal,dz31);
948 /* Update vectorial force */
949 fix3 = _mm256_add_pd(fix3,tx);
950 fiy3 = _mm256_add_pd(fiy3,ty);
951 fiz3 = _mm256_add_pd(fiz3,tz);
953 fjx1 = _mm256_add_pd(fjx1,tx);
954 fjy1 = _mm256_add_pd(fjy1,ty);
955 fjz1 = _mm256_add_pd(fjz1,tz);
957 /**************************
958 * CALCULATE INTERACTIONS *
959 **************************/
961 /* REACTION-FIELD ELECTROSTATICS */
962 velec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_add_pd(rinv32,_mm256_mul_pd(krf,rsq32)),crf));
963 felec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
965 /* Update potential sum for this i atom from the interaction with this j atom. */
966 velec = _mm256_andnot_pd(dummy_mask,velec);
967 velecsum = _mm256_add_pd(velecsum,velec);
971 fscal = _mm256_andnot_pd(dummy_mask,fscal);
973 /* Calculate temporary vectorial force */
974 tx = _mm256_mul_pd(fscal,dx32);
975 ty = _mm256_mul_pd(fscal,dy32);
976 tz = _mm256_mul_pd(fscal,dz32);
978 /* Update vectorial force */
979 fix3 = _mm256_add_pd(fix3,tx);
980 fiy3 = _mm256_add_pd(fiy3,ty);
981 fiz3 = _mm256_add_pd(fiz3,tz);
983 fjx2 = _mm256_add_pd(fjx2,tx);
984 fjy2 = _mm256_add_pd(fjy2,ty);
985 fjz2 = _mm256_add_pd(fjz2,tz);
987 /**************************
988 * CALCULATE INTERACTIONS *
989 **************************/
991 /* REACTION-FIELD ELECTROSTATICS */
992 velec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_add_pd(rinv33,_mm256_mul_pd(krf,rsq33)),crf));
993 felec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
995 /* Update potential sum for this i atom from the interaction with this j atom. */
996 velec = _mm256_andnot_pd(dummy_mask,velec);
997 velecsum = _mm256_add_pd(velecsum,velec);
1001 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1003 /* Calculate temporary vectorial force */
1004 tx = _mm256_mul_pd(fscal,dx33);
1005 ty = _mm256_mul_pd(fscal,dy33);
1006 tz = _mm256_mul_pd(fscal,dz33);
1008 /* Update vectorial force */
1009 fix3 = _mm256_add_pd(fix3,tx);
1010 fiy3 = _mm256_add_pd(fiy3,ty);
1011 fiz3 = _mm256_add_pd(fiz3,tz);
1013 fjx3 = _mm256_add_pd(fjx3,tx);
1014 fjy3 = _mm256_add_pd(fjy3,ty);
1015 fjz3 = _mm256_add_pd(fjz3,tz);
1017 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1018 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1019 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1020 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1022 gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1023 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1024 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1026 /* Inner loop uses 323 flops */
1029 /* End of innermost loop */
1031 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1032 f+i_coord_offset,fshift+i_shift_offset);
1035 /* Update potential energies */
1036 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1037 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1039 /* Increment number of inner iterations */
1040 inneriter += j_index_end - j_index_start;
1042 /* Outer loop uses 26 flops */
1045 /* Increment number of outer iterations */
1048 /* Update outer/inner flops */
1050 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*323);
1053 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_avx_256_double
1054 * Electrostatics interaction: ReactionField
1055 * VdW interaction: LennardJones
1056 * Geometry: Water4-Water4
1057 * Calculate force/pot: Force
1060 nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_avx_256_double
1061 (t_nblist * gmx_restrict nlist,
1062 rvec * gmx_restrict xx,
1063 rvec * gmx_restrict ff,
1064 t_forcerec * gmx_restrict fr,
1065 t_mdatoms * gmx_restrict mdatoms,
1066 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1067 t_nrnb * gmx_restrict nrnb)
1069 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1070 * just 0 for non-waters.
1071 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
1072 * jnr indices corresponding to data put in the four positions in the SIMD register.
1074 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1075 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1076 int jnrA,jnrB,jnrC,jnrD;
1077 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1078 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1079 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1080 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1081 real rcutoff_scalar;
1082 real *shiftvec,*fshift,*x,*f;
1083 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1084 real scratch[4*DIM];
1085 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1086 real * vdwioffsetptr0;
1087 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1088 real * vdwioffsetptr1;
1089 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1090 real * vdwioffsetptr2;
1091 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1092 real * vdwioffsetptr3;
1093 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1094 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1095 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1096 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1097 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1098 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1099 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1100 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1101 __m256d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1102 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1103 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1104 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1105 __m256d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1106 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1107 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1108 __m256d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1109 __m256d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1110 __m256d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1111 __m256d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1112 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
1115 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1118 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
1119 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
1120 __m256d dummy_mask,cutoff_mask;
1121 __m128 tmpmask0,tmpmask1;
1122 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1123 __m256d one = _mm256_set1_pd(1.0);
1124 __m256d two = _mm256_set1_pd(2.0);
1130 jindex = nlist->jindex;
1132 shiftidx = nlist->shift;
1134 shiftvec = fr->shift_vec[0];
1135 fshift = fr->fshift[0];
1136 facel = _mm256_set1_pd(fr->epsfac);
1137 charge = mdatoms->chargeA;
1138 krf = _mm256_set1_pd(fr->ic->k_rf);
1139 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
1140 crf = _mm256_set1_pd(fr->ic->c_rf);
1141 nvdwtype = fr->ntype;
1142 vdwparam = fr->nbfp;
1143 vdwtype = mdatoms->typeA;
1145 /* Setup water-specific parameters */
1146 inr = nlist->iinr[0];
1147 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1148 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1149 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
1150 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1152 jq1 = _mm256_set1_pd(charge[inr+1]);
1153 jq2 = _mm256_set1_pd(charge[inr+2]);
1154 jq3 = _mm256_set1_pd(charge[inr+3]);
1155 vdwjidx0A = 2*vdwtype[inr+0];
1156 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
1157 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
1158 qq11 = _mm256_mul_pd(iq1,jq1);
1159 qq12 = _mm256_mul_pd(iq1,jq2);
1160 qq13 = _mm256_mul_pd(iq1,jq3);
1161 qq21 = _mm256_mul_pd(iq2,jq1);
1162 qq22 = _mm256_mul_pd(iq2,jq2);
1163 qq23 = _mm256_mul_pd(iq2,jq3);
1164 qq31 = _mm256_mul_pd(iq3,jq1);
1165 qq32 = _mm256_mul_pd(iq3,jq2);
1166 qq33 = _mm256_mul_pd(iq3,jq3);
1168 /* Avoid stupid compiler warnings */
1169 jnrA = jnrB = jnrC = jnrD = 0;
1170 j_coord_offsetA = 0;
1171 j_coord_offsetB = 0;
1172 j_coord_offsetC = 0;
1173 j_coord_offsetD = 0;
1178 for(iidx=0;iidx<4*DIM;iidx++)
1180 scratch[iidx] = 0.0;
1183 /* Start outer loop over neighborlists */
1184 for(iidx=0; iidx<nri; iidx++)
1186 /* Load shift vector for this list */
1187 i_shift_offset = DIM*shiftidx[iidx];
1189 /* Load limits for loop over neighbors */
1190 j_index_start = jindex[iidx];
1191 j_index_end = jindex[iidx+1];
1193 /* Get outer coordinate index */
1195 i_coord_offset = DIM*inr;
1197 /* Load i particle coords and add shift vector */
1198 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1199 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1201 fix0 = _mm256_setzero_pd();
1202 fiy0 = _mm256_setzero_pd();
1203 fiz0 = _mm256_setzero_pd();
1204 fix1 = _mm256_setzero_pd();
1205 fiy1 = _mm256_setzero_pd();
1206 fiz1 = _mm256_setzero_pd();
1207 fix2 = _mm256_setzero_pd();
1208 fiy2 = _mm256_setzero_pd();
1209 fiz2 = _mm256_setzero_pd();
1210 fix3 = _mm256_setzero_pd();
1211 fiy3 = _mm256_setzero_pd();
1212 fiz3 = _mm256_setzero_pd();
1214 /* Start inner kernel loop */
1215 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1218 /* Get j neighbor index, and coordinate index */
1220 jnrB = jjnr[jidx+1];
1221 jnrC = jjnr[jidx+2];
1222 jnrD = jjnr[jidx+3];
1223 j_coord_offsetA = DIM*jnrA;
1224 j_coord_offsetB = DIM*jnrB;
1225 j_coord_offsetC = DIM*jnrC;
1226 j_coord_offsetD = DIM*jnrD;
1228 /* load j atom coordinates */
1229 gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1230 x+j_coord_offsetC,x+j_coord_offsetD,
1231 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1232 &jy2,&jz2,&jx3,&jy3,&jz3);
1234 /* Calculate displacement vector */
1235 dx00 = _mm256_sub_pd(ix0,jx0);
1236 dy00 = _mm256_sub_pd(iy0,jy0);
1237 dz00 = _mm256_sub_pd(iz0,jz0);
1238 dx11 = _mm256_sub_pd(ix1,jx1);
1239 dy11 = _mm256_sub_pd(iy1,jy1);
1240 dz11 = _mm256_sub_pd(iz1,jz1);
1241 dx12 = _mm256_sub_pd(ix1,jx2);
1242 dy12 = _mm256_sub_pd(iy1,jy2);
1243 dz12 = _mm256_sub_pd(iz1,jz2);
1244 dx13 = _mm256_sub_pd(ix1,jx3);
1245 dy13 = _mm256_sub_pd(iy1,jy3);
1246 dz13 = _mm256_sub_pd(iz1,jz3);
1247 dx21 = _mm256_sub_pd(ix2,jx1);
1248 dy21 = _mm256_sub_pd(iy2,jy1);
1249 dz21 = _mm256_sub_pd(iz2,jz1);
1250 dx22 = _mm256_sub_pd(ix2,jx2);
1251 dy22 = _mm256_sub_pd(iy2,jy2);
1252 dz22 = _mm256_sub_pd(iz2,jz2);
1253 dx23 = _mm256_sub_pd(ix2,jx3);
1254 dy23 = _mm256_sub_pd(iy2,jy3);
1255 dz23 = _mm256_sub_pd(iz2,jz3);
1256 dx31 = _mm256_sub_pd(ix3,jx1);
1257 dy31 = _mm256_sub_pd(iy3,jy1);
1258 dz31 = _mm256_sub_pd(iz3,jz1);
1259 dx32 = _mm256_sub_pd(ix3,jx2);
1260 dy32 = _mm256_sub_pd(iy3,jy2);
1261 dz32 = _mm256_sub_pd(iz3,jz2);
1262 dx33 = _mm256_sub_pd(ix3,jx3);
1263 dy33 = _mm256_sub_pd(iy3,jy3);
1264 dz33 = _mm256_sub_pd(iz3,jz3);
1266 /* Calculate squared distance and things based on it */
1267 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1268 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1269 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1270 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
1271 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1272 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1273 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
1274 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
1275 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
1276 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
1278 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1279 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1280 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
1281 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1282 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1283 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
1284 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
1285 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
1286 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
1288 rinvsq00 = gmx_mm256_inv_pd(rsq00);
1289 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1290 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1291 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
1292 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1293 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1294 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
1295 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
1296 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
1297 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
1299 fjx0 = _mm256_setzero_pd();
1300 fjy0 = _mm256_setzero_pd();
1301 fjz0 = _mm256_setzero_pd();
1302 fjx1 = _mm256_setzero_pd();
1303 fjy1 = _mm256_setzero_pd();
1304 fjz1 = _mm256_setzero_pd();
1305 fjx2 = _mm256_setzero_pd();
1306 fjy2 = _mm256_setzero_pd();
1307 fjz2 = _mm256_setzero_pd();
1308 fjx3 = _mm256_setzero_pd();
1309 fjy3 = _mm256_setzero_pd();
1310 fjz3 = _mm256_setzero_pd();
1312 /**************************
1313 * CALCULATE INTERACTIONS *
1314 **************************/
1316 /* LENNARD-JONES DISPERSION/REPULSION */
1318 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1319 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1323 /* Calculate temporary vectorial force */
1324 tx = _mm256_mul_pd(fscal,dx00);
1325 ty = _mm256_mul_pd(fscal,dy00);
1326 tz = _mm256_mul_pd(fscal,dz00);
1328 /* Update vectorial force */
1329 fix0 = _mm256_add_pd(fix0,tx);
1330 fiy0 = _mm256_add_pd(fiy0,ty);
1331 fiz0 = _mm256_add_pd(fiz0,tz);
1333 fjx0 = _mm256_add_pd(fjx0,tx);
1334 fjy0 = _mm256_add_pd(fjy0,ty);
1335 fjz0 = _mm256_add_pd(fjz0,tz);
1337 /**************************
1338 * CALCULATE INTERACTIONS *
1339 **************************/
1341 /* REACTION-FIELD ELECTROSTATICS */
1342 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
1346 /* Calculate temporary vectorial force */
1347 tx = _mm256_mul_pd(fscal,dx11);
1348 ty = _mm256_mul_pd(fscal,dy11);
1349 tz = _mm256_mul_pd(fscal,dz11);
1351 /* Update vectorial force */
1352 fix1 = _mm256_add_pd(fix1,tx);
1353 fiy1 = _mm256_add_pd(fiy1,ty);
1354 fiz1 = _mm256_add_pd(fiz1,tz);
1356 fjx1 = _mm256_add_pd(fjx1,tx);
1357 fjy1 = _mm256_add_pd(fjy1,ty);
1358 fjz1 = _mm256_add_pd(fjz1,tz);
1360 /**************************
1361 * CALCULATE INTERACTIONS *
1362 **************************/
1364 /* REACTION-FIELD ELECTROSTATICS */
1365 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
1369 /* Calculate temporary vectorial force */
1370 tx = _mm256_mul_pd(fscal,dx12);
1371 ty = _mm256_mul_pd(fscal,dy12);
1372 tz = _mm256_mul_pd(fscal,dz12);
1374 /* Update vectorial force */
1375 fix1 = _mm256_add_pd(fix1,tx);
1376 fiy1 = _mm256_add_pd(fiy1,ty);
1377 fiz1 = _mm256_add_pd(fiz1,tz);
1379 fjx2 = _mm256_add_pd(fjx2,tx);
1380 fjy2 = _mm256_add_pd(fjy2,ty);
1381 fjz2 = _mm256_add_pd(fjz2,tz);
1383 /**************************
1384 * CALCULATE INTERACTIONS *
1385 **************************/
1387 /* REACTION-FIELD ELECTROSTATICS */
1388 felec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
1392 /* Calculate temporary vectorial force */
1393 tx = _mm256_mul_pd(fscal,dx13);
1394 ty = _mm256_mul_pd(fscal,dy13);
1395 tz = _mm256_mul_pd(fscal,dz13);
1397 /* Update vectorial force */
1398 fix1 = _mm256_add_pd(fix1,tx);
1399 fiy1 = _mm256_add_pd(fiy1,ty);
1400 fiz1 = _mm256_add_pd(fiz1,tz);
1402 fjx3 = _mm256_add_pd(fjx3,tx);
1403 fjy3 = _mm256_add_pd(fjy3,ty);
1404 fjz3 = _mm256_add_pd(fjz3,tz);
1406 /**************************
1407 * CALCULATE INTERACTIONS *
1408 **************************/
1410 /* REACTION-FIELD ELECTROSTATICS */
1411 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1415 /* Calculate temporary vectorial force */
1416 tx = _mm256_mul_pd(fscal,dx21);
1417 ty = _mm256_mul_pd(fscal,dy21);
1418 tz = _mm256_mul_pd(fscal,dz21);
1420 /* Update vectorial force */
1421 fix2 = _mm256_add_pd(fix2,tx);
1422 fiy2 = _mm256_add_pd(fiy2,ty);
1423 fiz2 = _mm256_add_pd(fiz2,tz);
1425 fjx1 = _mm256_add_pd(fjx1,tx);
1426 fjy1 = _mm256_add_pd(fjy1,ty);
1427 fjz1 = _mm256_add_pd(fjz1,tz);
1429 /**************************
1430 * CALCULATE INTERACTIONS *
1431 **************************/
1433 /* REACTION-FIELD ELECTROSTATICS */
1434 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1438 /* Calculate temporary vectorial force */
1439 tx = _mm256_mul_pd(fscal,dx22);
1440 ty = _mm256_mul_pd(fscal,dy22);
1441 tz = _mm256_mul_pd(fscal,dz22);
1443 /* Update vectorial force */
1444 fix2 = _mm256_add_pd(fix2,tx);
1445 fiy2 = _mm256_add_pd(fiy2,ty);
1446 fiz2 = _mm256_add_pd(fiz2,tz);
1448 fjx2 = _mm256_add_pd(fjx2,tx);
1449 fjy2 = _mm256_add_pd(fjy2,ty);
1450 fjz2 = _mm256_add_pd(fjz2,tz);
1452 /**************************
1453 * CALCULATE INTERACTIONS *
1454 **************************/
1456 /* REACTION-FIELD ELECTROSTATICS */
1457 felec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
1461 /* Calculate temporary vectorial force */
1462 tx = _mm256_mul_pd(fscal,dx23);
1463 ty = _mm256_mul_pd(fscal,dy23);
1464 tz = _mm256_mul_pd(fscal,dz23);
1466 /* Update vectorial force */
1467 fix2 = _mm256_add_pd(fix2,tx);
1468 fiy2 = _mm256_add_pd(fiy2,ty);
1469 fiz2 = _mm256_add_pd(fiz2,tz);
1471 fjx3 = _mm256_add_pd(fjx3,tx);
1472 fjy3 = _mm256_add_pd(fjy3,ty);
1473 fjz3 = _mm256_add_pd(fjz3,tz);
1475 /**************************
1476 * CALCULATE INTERACTIONS *
1477 **************************/
1479 /* REACTION-FIELD ELECTROSTATICS */
1480 felec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
1484 /* Calculate temporary vectorial force */
1485 tx = _mm256_mul_pd(fscal,dx31);
1486 ty = _mm256_mul_pd(fscal,dy31);
1487 tz = _mm256_mul_pd(fscal,dz31);
1489 /* Update vectorial force */
1490 fix3 = _mm256_add_pd(fix3,tx);
1491 fiy3 = _mm256_add_pd(fiy3,ty);
1492 fiz3 = _mm256_add_pd(fiz3,tz);
1494 fjx1 = _mm256_add_pd(fjx1,tx);
1495 fjy1 = _mm256_add_pd(fjy1,ty);
1496 fjz1 = _mm256_add_pd(fjz1,tz);
1498 /**************************
1499 * CALCULATE INTERACTIONS *
1500 **************************/
1502 /* REACTION-FIELD ELECTROSTATICS */
1503 felec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
1507 /* Calculate temporary vectorial force */
1508 tx = _mm256_mul_pd(fscal,dx32);
1509 ty = _mm256_mul_pd(fscal,dy32);
1510 tz = _mm256_mul_pd(fscal,dz32);
1512 /* Update vectorial force */
1513 fix3 = _mm256_add_pd(fix3,tx);
1514 fiy3 = _mm256_add_pd(fiy3,ty);
1515 fiz3 = _mm256_add_pd(fiz3,tz);
1517 fjx2 = _mm256_add_pd(fjx2,tx);
1518 fjy2 = _mm256_add_pd(fjy2,ty);
1519 fjz2 = _mm256_add_pd(fjz2,tz);
1521 /**************************
1522 * CALCULATE INTERACTIONS *
1523 **************************/
1525 /* REACTION-FIELD ELECTROSTATICS */
1526 felec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
1530 /* Calculate temporary vectorial force */
1531 tx = _mm256_mul_pd(fscal,dx33);
1532 ty = _mm256_mul_pd(fscal,dy33);
1533 tz = _mm256_mul_pd(fscal,dz33);
1535 /* Update vectorial force */
1536 fix3 = _mm256_add_pd(fix3,tx);
1537 fiy3 = _mm256_add_pd(fiy3,ty);
1538 fiz3 = _mm256_add_pd(fiz3,tz);
1540 fjx3 = _mm256_add_pd(fjx3,tx);
1541 fjy3 = _mm256_add_pd(fjy3,ty);
1542 fjz3 = _mm256_add_pd(fjz3,tz);
1544 fjptrA = f+j_coord_offsetA;
1545 fjptrB = f+j_coord_offsetB;
1546 fjptrC = f+j_coord_offsetC;
1547 fjptrD = f+j_coord_offsetD;
1549 gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1550 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1551 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1553 /* Inner loop uses 273 flops */
1556 if(jidx<j_index_end)
1559 /* Get j neighbor index, and coordinate index */
1560 jnrlistA = jjnr[jidx];
1561 jnrlistB = jjnr[jidx+1];
1562 jnrlistC = jjnr[jidx+2];
1563 jnrlistD = jjnr[jidx+3];
1564 /* Sign of each element will be negative for non-real atoms.
1565 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1566 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1568 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1570 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1571 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1572 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1574 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1575 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1576 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1577 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1578 j_coord_offsetA = DIM*jnrA;
1579 j_coord_offsetB = DIM*jnrB;
1580 j_coord_offsetC = DIM*jnrC;
1581 j_coord_offsetD = DIM*jnrD;
1583 /* load j atom coordinates */
1584 gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1585 x+j_coord_offsetC,x+j_coord_offsetD,
1586 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1587 &jy2,&jz2,&jx3,&jy3,&jz3);
1589 /* Calculate displacement vector */
1590 dx00 = _mm256_sub_pd(ix0,jx0);
1591 dy00 = _mm256_sub_pd(iy0,jy0);
1592 dz00 = _mm256_sub_pd(iz0,jz0);
1593 dx11 = _mm256_sub_pd(ix1,jx1);
1594 dy11 = _mm256_sub_pd(iy1,jy1);
1595 dz11 = _mm256_sub_pd(iz1,jz1);
1596 dx12 = _mm256_sub_pd(ix1,jx2);
1597 dy12 = _mm256_sub_pd(iy1,jy2);
1598 dz12 = _mm256_sub_pd(iz1,jz2);
1599 dx13 = _mm256_sub_pd(ix1,jx3);
1600 dy13 = _mm256_sub_pd(iy1,jy3);
1601 dz13 = _mm256_sub_pd(iz1,jz3);
1602 dx21 = _mm256_sub_pd(ix2,jx1);
1603 dy21 = _mm256_sub_pd(iy2,jy1);
1604 dz21 = _mm256_sub_pd(iz2,jz1);
1605 dx22 = _mm256_sub_pd(ix2,jx2);
1606 dy22 = _mm256_sub_pd(iy2,jy2);
1607 dz22 = _mm256_sub_pd(iz2,jz2);
1608 dx23 = _mm256_sub_pd(ix2,jx3);
1609 dy23 = _mm256_sub_pd(iy2,jy3);
1610 dz23 = _mm256_sub_pd(iz2,jz3);
1611 dx31 = _mm256_sub_pd(ix3,jx1);
1612 dy31 = _mm256_sub_pd(iy3,jy1);
1613 dz31 = _mm256_sub_pd(iz3,jz1);
1614 dx32 = _mm256_sub_pd(ix3,jx2);
1615 dy32 = _mm256_sub_pd(iy3,jy2);
1616 dz32 = _mm256_sub_pd(iz3,jz2);
1617 dx33 = _mm256_sub_pd(ix3,jx3);
1618 dy33 = _mm256_sub_pd(iy3,jy3);
1619 dz33 = _mm256_sub_pd(iz3,jz3);
1621 /* Calculate squared distance and things based on it */
1622 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1623 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1624 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1625 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
1626 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1627 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1628 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
1629 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
1630 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
1631 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
1633 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1634 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1635 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
1636 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1637 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1638 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
1639 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
1640 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
1641 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
1643 rinvsq00 = gmx_mm256_inv_pd(rsq00);
1644 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1645 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1646 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
1647 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1648 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1649 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
1650 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
1651 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
1652 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
1654 fjx0 = _mm256_setzero_pd();
1655 fjy0 = _mm256_setzero_pd();
1656 fjz0 = _mm256_setzero_pd();
1657 fjx1 = _mm256_setzero_pd();
1658 fjy1 = _mm256_setzero_pd();
1659 fjz1 = _mm256_setzero_pd();
1660 fjx2 = _mm256_setzero_pd();
1661 fjy2 = _mm256_setzero_pd();
1662 fjz2 = _mm256_setzero_pd();
1663 fjx3 = _mm256_setzero_pd();
1664 fjy3 = _mm256_setzero_pd();
1665 fjz3 = _mm256_setzero_pd();
1667 /**************************
1668 * CALCULATE INTERACTIONS *
1669 **************************/
1671 /* LENNARD-JONES DISPERSION/REPULSION */
1673 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1674 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1678 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1680 /* Calculate temporary vectorial force */
1681 tx = _mm256_mul_pd(fscal,dx00);
1682 ty = _mm256_mul_pd(fscal,dy00);
1683 tz = _mm256_mul_pd(fscal,dz00);
1685 /* Update vectorial force */
1686 fix0 = _mm256_add_pd(fix0,tx);
1687 fiy0 = _mm256_add_pd(fiy0,ty);
1688 fiz0 = _mm256_add_pd(fiz0,tz);
1690 fjx0 = _mm256_add_pd(fjx0,tx);
1691 fjy0 = _mm256_add_pd(fjy0,ty);
1692 fjz0 = _mm256_add_pd(fjz0,tz);
1694 /**************************
1695 * CALCULATE INTERACTIONS *
1696 **************************/
1698 /* REACTION-FIELD ELECTROSTATICS */
1699 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
1703 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1705 /* Calculate temporary vectorial force */
1706 tx = _mm256_mul_pd(fscal,dx11);
1707 ty = _mm256_mul_pd(fscal,dy11);
1708 tz = _mm256_mul_pd(fscal,dz11);
1710 /* Update vectorial force */
1711 fix1 = _mm256_add_pd(fix1,tx);
1712 fiy1 = _mm256_add_pd(fiy1,ty);
1713 fiz1 = _mm256_add_pd(fiz1,tz);
1715 fjx1 = _mm256_add_pd(fjx1,tx);
1716 fjy1 = _mm256_add_pd(fjy1,ty);
1717 fjz1 = _mm256_add_pd(fjz1,tz);
1719 /**************************
1720 * CALCULATE INTERACTIONS *
1721 **************************/
1723 /* REACTION-FIELD ELECTROSTATICS */
1724 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
1728 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1730 /* Calculate temporary vectorial force */
1731 tx = _mm256_mul_pd(fscal,dx12);
1732 ty = _mm256_mul_pd(fscal,dy12);
1733 tz = _mm256_mul_pd(fscal,dz12);
1735 /* Update vectorial force */
1736 fix1 = _mm256_add_pd(fix1,tx);
1737 fiy1 = _mm256_add_pd(fiy1,ty);
1738 fiz1 = _mm256_add_pd(fiz1,tz);
1740 fjx2 = _mm256_add_pd(fjx2,tx);
1741 fjy2 = _mm256_add_pd(fjy2,ty);
1742 fjz2 = _mm256_add_pd(fjz2,tz);
1744 /**************************
1745 * CALCULATE INTERACTIONS *
1746 **************************/
1748 /* REACTION-FIELD ELECTROSTATICS */
1749 felec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
1753 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1755 /* Calculate temporary vectorial force */
1756 tx = _mm256_mul_pd(fscal,dx13);
1757 ty = _mm256_mul_pd(fscal,dy13);
1758 tz = _mm256_mul_pd(fscal,dz13);
1760 /* Update vectorial force */
1761 fix1 = _mm256_add_pd(fix1,tx);
1762 fiy1 = _mm256_add_pd(fiy1,ty);
1763 fiz1 = _mm256_add_pd(fiz1,tz);
1765 fjx3 = _mm256_add_pd(fjx3,tx);
1766 fjy3 = _mm256_add_pd(fjy3,ty);
1767 fjz3 = _mm256_add_pd(fjz3,tz);
1769 /**************************
1770 * CALCULATE INTERACTIONS *
1771 **************************/
1773 /* REACTION-FIELD ELECTROSTATICS */
1774 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1778 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1780 /* Calculate temporary vectorial force */
1781 tx = _mm256_mul_pd(fscal,dx21);
1782 ty = _mm256_mul_pd(fscal,dy21);
1783 tz = _mm256_mul_pd(fscal,dz21);
1785 /* Update vectorial force */
1786 fix2 = _mm256_add_pd(fix2,tx);
1787 fiy2 = _mm256_add_pd(fiy2,ty);
1788 fiz2 = _mm256_add_pd(fiz2,tz);
1790 fjx1 = _mm256_add_pd(fjx1,tx);
1791 fjy1 = _mm256_add_pd(fjy1,ty);
1792 fjz1 = _mm256_add_pd(fjz1,tz);
1794 /**************************
1795 * CALCULATE INTERACTIONS *
1796 **************************/
1798 /* REACTION-FIELD ELECTROSTATICS */
1799 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1803 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1805 /* Calculate temporary vectorial force */
1806 tx = _mm256_mul_pd(fscal,dx22);
1807 ty = _mm256_mul_pd(fscal,dy22);
1808 tz = _mm256_mul_pd(fscal,dz22);
1810 /* Update vectorial force */
1811 fix2 = _mm256_add_pd(fix2,tx);
1812 fiy2 = _mm256_add_pd(fiy2,ty);
1813 fiz2 = _mm256_add_pd(fiz2,tz);
1815 fjx2 = _mm256_add_pd(fjx2,tx);
1816 fjy2 = _mm256_add_pd(fjy2,ty);
1817 fjz2 = _mm256_add_pd(fjz2,tz);
1819 /**************************
1820 * CALCULATE INTERACTIONS *
1821 **************************/
1823 /* REACTION-FIELD ELECTROSTATICS */
1824 felec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
1828 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1830 /* Calculate temporary vectorial force */
1831 tx = _mm256_mul_pd(fscal,dx23);
1832 ty = _mm256_mul_pd(fscal,dy23);
1833 tz = _mm256_mul_pd(fscal,dz23);
1835 /* Update vectorial force */
1836 fix2 = _mm256_add_pd(fix2,tx);
1837 fiy2 = _mm256_add_pd(fiy2,ty);
1838 fiz2 = _mm256_add_pd(fiz2,tz);
1840 fjx3 = _mm256_add_pd(fjx3,tx);
1841 fjy3 = _mm256_add_pd(fjy3,ty);
1842 fjz3 = _mm256_add_pd(fjz3,tz);
1844 /**************************
1845 * CALCULATE INTERACTIONS *
1846 **************************/
1848 /* REACTION-FIELD ELECTROSTATICS */
1849 felec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
1853 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1855 /* Calculate temporary vectorial force */
1856 tx = _mm256_mul_pd(fscal,dx31);
1857 ty = _mm256_mul_pd(fscal,dy31);
1858 tz = _mm256_mul_pd(fscal,dz31);
1860 /* Update vectorial force */
1861 fix3 = _mm256_add_pd(fix3,tx);
1862 fiy3 = _mm256_add_pd(fiy3,ty);
1863 fiz3 = _mm256_add_pd(fiz3,tz);
1865 fjx1 = _mm256_add_pd(fjx1,tx);
1866 fjy1 = _mm256_add_pd(fjy1,ty);
1867 fjz1 = _mm256_add_pd(fjz1,tz);
1869 /**************************
1870 * CALCULATE INTERACTIONS *
1871 **************************/
1873 /* REACTION-FIELD ELECTROSTATICS */
1874 felec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
1878 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1880 /* Calculate temporary vectorial force */
1881 tx = _mm256_mul_pd(fscal,dx32);
1882 ty = _mm256_mul_pd(fscal,dy32);
1883 tz = _mm256_mul_pd(fscal,dz32);
1885 /* Update vectorial force */
1886 fix3 = _mm256_add_pd(fix3,tx);
1887 fiy3 = _mm256_add_pd(fiy3,ty);
1888 fiz3 = _mm256_add_pd(fiz3,tz);
1890 fjx2 = _mm256_add_pd(fjx2,tx);
1891 fjy2 = _mm256_add_pd(fjy2,ty);
1892 fjz2 = _mm256_add_pd(fjz2,tz);
1894 /**************************
1895 * CALCULATE INTERACTIONS *
1896 **************************/
1898 /* REACTION-FIELD ELECTROSTATICS */
1899 felec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
1903 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1905 /* Calculate temporary vectorial force */
1906 tx = _mm256_mul_pd(fscal,dx33);
1907 ty = _mm256_mul_pd(fscal,dy33);
1908 tz = _mm256_mul_pd(fscal,dz33);
1910 /* Update vectorial force */
1911 fix3 = _mm256_add_pd(fix3,tx);
1912 fiy3 = _mm256_add_pd(fiy3,ty);
1913 fiz3 = _mm256_add_pd(fiz3,tz);
1915 fjx3 = _mm256_add_pd(fjx3,tx);
1916 fjy3 = _mm256_add_pd(fjy3,ty);
1917 fjz3 = _mm256_add_pd(fjz3,tz);
1919 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1920 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1921 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1922 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1924 gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1925 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1926 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1928 /* Inner loop uses 273 flops */
1931 /* End of innermost loop */
1933 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1934 f+i_coord_offset,fshift+i_shift_offset);
1936 /* Increment number of inner iterations */
1937 inneriter += j_index_end - j_index_start;
1939 /* Outer loop uses 24 flops */
1942 /* Increment number of outer iterations */
1945 /* Update outer/inner flops */
1947 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*273);