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36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_avx_256_single.h"
50 #include "kernelutil_x86_avx_256_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW3W3_VF_avx_256_single
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: LennardJones
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRF_VdwLJ_GeomW3W3_VF_avx_256_single
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,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight 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 jnrE,jnrF,jnrG,jnrH;
78 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
79 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
80 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
81 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
82 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
84 real *shiftvec,*fshift,*x,*f;
85 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
87 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
88 real * vdwioffsetptr0;
89 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
90 real * vdwioffsetptr1;
91 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
92 real * vdwioffsetptr2;
93 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
94 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
95 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
96 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
97 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
98 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
99 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
100 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
101 __m256 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
102 __m256 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
103 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
104 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
105 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
106 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
107 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
108 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
109 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
112 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
115 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
116 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
117 __m256 dummy_mask,cutoff_mask;
118 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
119 __m256 one = _mm256_set1_ps(1.0);
120 __m256 two = _mm256_set1_ps(2.0);
126 jindex = nlist->jindex;
128 shiftidx = nlist->shift;
130 shiftvec = fr->shift_vec[0];
131 fshift = fr->fshift[0];
132 facel = _mm256_set1_ps(fr->epsfac);
133 charge = mdatoms->chargeA;
134 krf = _mm256_set1_ps(fr->ic->k_rf);
135 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
136 crf = _mm256_set1_ps(fr->ic->c_rf);
137 nvdwtype = fr->ntype;
139 vdwtype = mdatoms->typeA;
141 /* Setup water-specific parameters */
142 inr = nlist->iinr[0];
143 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
144 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
145 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
146 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
148 jq0 = _mm256_set1_ps(charge[inr+0]);
149 jq1 = _mm256_set1_ps(charge[inr+1]);
150 jq2 = _mm256_set1_ps(charge[inr+2]);
151 vdwjidx0A = 2*vdwtype[inr+0];
152 qq00 = _mm256_mul_ps(iq0,jq0);
153 c6_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
154 c12_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
155 qq01 = _mm256_mul_ps(iq0,jq1);
156 qq02 = _mm256_mul_ps(iq0,jq2);
157 qq10 = _mm256_mul_ps(iq1,jq0);
158 qq11 = _mm256_mul_ps(iq1,jq1);
159 qq12 = _mm256_mul_ps(iq1,jq2);
160 qq20 = _mm256_mul_ps(iq2,jq0);
161 qq21 = _mm256_mul_ps(iq2,jq1);
162 qq22 = _mm256_mul_ps(iq2,jq2);
164 /* Avoid stupid compiler warnings */
165 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 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_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
199 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
201 fix0 = _mm256_setzero_ps();
202 fiy0 = _mm256_setzero_ps();
203 fiz0 = _mm256_setzero_ps();
204 fix1 = _mm256_setzero_ps();
205 fiy1 = _mm256_setzero_ps();
206 fiz1 = _mm256_setzero_ps();
207 fix2 = _mm256_setzero_ps();
208 fiy2 = _mm256_setzero_ps();
209 fiz2 = _mm256_setzero_ps();
211 /* Reset potential sums */
212 velecsum = _mm256_setzero_ps();
213 vvdwsum = _mm256_setzero_ps();
215 /* Start inner kernel loop */
216 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
219 /* Get j neighbor index, and coordinate index */
228 j_coord_offsetA = DIM*jnrA;
229 j_coord_offsetB = DIM*jnrB;
230 j_coord_offsetC = DIM*jnrC;
231 j_coord_offsetD = DIM*jnrD;
232 j_coord_offsetE = DIM*jnrE;
233 j_coord_offsetF = DIM*jnrF;
234 j_coord_offsetG = DIM*jnrG;
235 j_coord_offsetH = DIM*jnrH;
237 /* load j atom coordinates */
238 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
239 x+j_coord_offsetC,x+j_coord_offsetD,
240 x+j_coord_offsetE,x+j_coord_offsetF,
241 x+j_coord_offsetG,x+j_coord_offsetH,
242 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
244 /* Calculate displacement vector */
245 dx00 = _mm256_sub_ps(ix0,jx0);
246 dy00 = _mm256_sub_ps(iy0,jy0);
247 dz00 = _mm256_sub_ps(iz0,jz0);
248 dx01 = _mm256_sub_ps(ix0,jx1);
249 dy01 = _mm256_sub_ps(iy0,jy1);
250 dz01 = _mm256_sub_ps(iz0,jz1);
251 dx02 = _mm256_sub_ps(ix0,jx2);
252 dy02 = _mm256_sub_ps(iy0,jy2);
253 dz02 = _mm256_sub_ps(iz0,jz2);
254 dx10 = _mm256_sub_ps(ix1,jx0);
255 dy10 = _mm256_sub_ps(iy1,jy0);
256 dz10 = _mm256_sub_ps(iz1,jz0);
257 dx11 = _mm256_sub_ps(ix1,jx1);
258 dy11 = _mm256_sub_ps(iy1,jy1);
259 dz11 = _mm256_sub_ps(iz1,jz1);
260 dx12 = _mm256_sub_ps(ix1,jx2);
261 dy12 = _mm256_sub_ps(iy1,jy2);
262 dz12 = _mm256_sub_ps(iz1,jz2);
263 dx20 = _mm256_sub_ps(ix2,jx0);
264 dy20 = _mm256_sub_ps(iy2,jy0);
265 dz20 = _mm256_sub_ps(iz2,jz0);
266 dx21 = _mm256_sub_ps(ix2,jx1);
267 dy21 = _mm256_sub_ps(iy2,jy1);
268 dz21 = _mm256_sub_ps(iz2,jz1);
269 dx22 = _mm256_sub_ps(ix2,jx2);
270 dy22 = _mm256_sub_ps(iy2,jy2);
271 dz22 = _mm256_sub_ps(iz2,jz2);
273 /* Calculate squared distance and things based on it */
274 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
275 rsq01 = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
276 rsq02 = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
277 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
278 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
279 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
280 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
281 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
282 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
284 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
285 rinv01 = gmx_mm256_invsqrt_ps(rsq01);
286 rinv02 = gmx_mm256_invsqrt_ps(rsq02);
287 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
288 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
289 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
290 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
291 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
292 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
294 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
295 rinvsq01 = _mm256_mul_ps(rinv01,rinv01);
296 rinvsq02 = _mm256_mul_ps(rinv02,rinv02);
297 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
298 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
299 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
300 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
301 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
302 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
304 fjx0 = _mm256_setzero_ps();
305 fjy0 = _mm256_setzero_ps();
306 fjz0 = _mm256_setzero_ps();
307 fjx1 = _mm256_setzero_ps();
308 fjy1 = _mm256_setzero_ps();
309 fjz1 = _mm256_setzero_ps();
310 fjx2 = _mm256_setzero_ps();
311 fjy2 = _mm256_setzero_ps();
312 fjz2 = _mm256_setzero_ps();
314 /**************************
315 * CALCULATE INTERACTIONS *
316 **************************/
318 /* REACTION-FIELD ELECTROSTATICS */
319 velec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
320 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
322 /* LENNARD-JONES DISPERSION/REPULSION */
324 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
325 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
326 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
327 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
328 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
330 /* Update potential sum for this i atom from the interaction with this j atom. */
331 velecsum = _mm256_add_ps(velecsum,velec);
332 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
334 fscal = _mm256_add_ps(felec,fvdw);
336 /* Calculate temporary vectorial force */
337 tx = _mm256_mul_ps(fscal,dx00);
338 ty = _mm256_mul_ps(fscal,dy00);
339 tz = _mm256_mul_ps(fscal,dz00);
341 /* Update vectorial force */
342 fix0 = _mm256_add_ps(fix0,tx);
343 fiy0 = _mm256_add_ps(fiy0,ty);
344 fiz0 = _mm256_add_ps(fiz0,tz);
346 fjx0 = _mm256_add_ps(fjx0,tx);
347 fjy0 = _mm256_add_ps(fjy0,ty);
348 fjz0 = _mm256_add_ps(fjz0,tz);
350 /**************************
351 * CALCULATE INTERACTIONS *
352 **************************/
354 /* REACTION-FIELD ELECTROSTATICS */
355 velec = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_add_ps(rinv01,_mm256_mul_ps(krf,rsq01)),crf));
356 felec = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_mul_ps(rinv01,rinvsq01),krf2));
358 /* Update potential sum for this i atom from the interaction with this j atom. */
359 velecsum = _mm256_add_ps(velecsum,velec);
363 /* Calculate temporary vectorial force */
364 tx = _mm256_mul_ps(fscal,dx01);
365 ty = _mm256_mul_ps(fscal,dy01);
366 tz = _mm256_mul_ps(fscal,dz01);
368 /* Update vectorial force */
369 fix0 = _mm256_add_ps(fix0,tx);
370 fiy0 = _mm256_add_ps(fiy0,ty);
371 fiz0 = _mm256_add_ps(fiz0,tz);
373 fjx1 = _mm256_add_ps(fjx1,tx);
374 fjy1 = _mm256_add_ps(fjy1,ty);
375 fjz1 = _mm256_add_ps(fjz1,tz);
377 /**************************
378 * CALCULATE INTERACTIONS *
379 **************************/
381 /* REACTION-FIELD ELECTROSTATICS */
382 velec = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_add_ps(rinv02,_mm256_mul_ps(krf,rsq02)),crf));
383 felec = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_mul_ps(rinv02,rinvsq02),krf2));
385 /* Update potential sum for this i atom from the interaction with this j atom. */
386 velecsum = _mm256_add_ps(velecsum,velec);
390 /* Calculate temporary vectorial force */
391 tx = _mm256_mul_ps(fscal,dx02);
392 ty = _mm256_mul_ps(fscal,dy02);
393 tz = _mm256_mul_ps(fscal,dz02);
395 /* Update vectorial force */
396 fix0 = _mm256_add_ps(fix0,tx);
397 fiy0 = _mm256_add_ps(fiy0,ty);
398 fiz0 = _mm256_add_ps(fiz0,tz);
400 fjx2 = _mm256_add_ps(fjx2,tx);
401 fjy2 = _mm256_add_ps(fjy2,ty);
402 fjz2 = _mm256_add_ps(fjz2,tz);
404 /**************************
405 * CALCULATE INTERACTIONS *
406 **************************/
408 /* REACTION-FIELD ELECTROSTATICS */
409 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
410 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
412 /* Update potential sum for this i atom from the interaction with this j atom. */
413 velecsum = _mm256_add_ps(velecsum,velec);
417 /* Calculate temporary vectorial force */
418 tx = _mm256_mul_ps(fscal,dx10);
419 ty = _mm256_mul_ps(fscal,dy10);
420 tz = _mm256_mul_ps(fscal,dz10);
422 /* Update vectorial force */
423 fix1 = _mm256_add_ps(fix1,tx);
424 fiy1 = _mm256_add_ps(fiy1,ty);
425 fiz1 = _mm256_add_ps(fiz1,tz);
427 fjx0 = _mm256_add_ps(fjx0,tx);
428 fjy0 = _mm256_add_ps(fjy0,ty);
429 fjz0 = _mm256_add_ps(fjz0,tz);
431 /**************************
432 * CALCULATE INTERACTIONS *
433 **************************/
435 /* REACTION-FIELD ELECTROSTATICS */
436 velec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
437 felec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
439 /* Update potential sum for this i atom from the interaction with this j atom. */
440 velecsum = _mm256_add_ps(velecsum,velec);
444 /* Calculate temporary vectorial force */
445 tx = _mm256_mul_ps(fscal,dx11);
446 ty = _mm256_mul_ps(fscal,dy11);
447 tz = _mm256_mul_ps(fscal,dz11);
449 /* Update vectorial force */
450 fix1 = _mm256_add_ps(fix1,tx);
451 fiy1 = _mm256_add_ps(fiy1,ty);
452 fiz1 = _mm256_add_ps(fiz1,tz);
454 fjx1 = _mm256_add_ps(fjx1,tx);
455 fjy1 = _mm256_add_ps(fjy1,ty);
456 fjz1 = _mm256_add_ps(fjz1,tz);
458 /**************************
459 * CALCULATE INTERACTIONS *
460 **************************/
462 /* REACTION-FIELD ELECTROSTATICS */
463 velec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
464 felec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
466 /* Update potential sum for this i atom from the interaction with this j atom. */
467 velecsum = _mm256_add_ps(velecsum,velec);
471 /* Calculate temporary vectorial force */
472 tx = _mm256_mul_ps(fscal,dx12);
473 ty = _mm256_mul_ps(fscal,dy12);
474 tz = _mm256_mul_ps(fscal,dz12);
476 /* Update vectorial force */
477 fix1 = _mm256_add_ps(fix1,tx);
478 fiy1 = _mm256_add_ps(fiy1,ty);
479 fiz1 = _mm256_add_ps(fiz1,tz);
481 fjx2 = _mm256_add_ps(fjx2,tx);
482 fjy2 = _mm256_add_ps(fjy2,ty);
483 fjz2 = _mm256_add_ps(fjz2,tz);
485 /**************************
486 * CALCULATE INTERACTIONS *
487 **************************/
489 /* REACTION-FIELD ELECTROSTATICS */
490 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
491 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
493 /* Update potential sum for this i atom from the interaction with this j atom. */
494 velecsum = _mm256_add_ps(velecsum,velec);
498 /* Calculate temporary vectorial force */
499 tx = _mm256_mul_ps(fscal,dx20);
500 ty = _mm256_mul_ps(fscal,dy20);
501 tz = _mm256_mul_ps(fscal,dz20);
503 /* Update vectorial force */
504 fix2 = _mm256_add_ps(fix2,tx);
505 fiy2 = _mm256_add_ps(fiy2,ty);
506 fiz2 = _mm256_add_ps(fiz2,tz);
508 fjx0 = _mm256_add_ps(fjx0,tx);
509 fjy0 = _mm256_add_ps(fjy0,ty);
510 fjz0 = _mm256_add_ps(fjz0,tz);
512 /**************************
513 * CALCULATE INTERACTIONS *
514 **************************/
516 /* REACTION-FIELD ELECTROSTATICS */
517 velec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
518 felec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
520 /* Update potential sum for this i atom from the interaction with this j atom. */
521 velecsum = _mm256_add_ps(velecsum,velec);
525 /* Calculate temporary vectorial force */
526 tx = _mm256_mul_ps(fscal,dx21);
527 ty = _mm256_mul_ps(fscal,dy21);
528 tz = _mm256_mul_ps(fscal,dz21);
530 /* Update vectorial force */
531 fix2 = _mm256_add_ps(fix2,tx);
532 fiy2 = _mm256_add_ps(fiy2,ty);
533 fiz2 = _mm256_add_ps(fiz2,tz);
535 fjx1 = _mm256_add_ps(fjx1,tx);
536 fjy1 = _mm256_add_ps(fjy1,ty);
537 fjz1 = _mm256_add_ps(fjz1,tz);
539 /**************************
540 * CALCULATE INTERACTIONS *
541 **************************/
543 /* REACTION-FIELD ELECTROSTATICS */
544 velec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
545 felec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
547 /* Update potential sum for this i atom from the interaction with this j atom. */
548 velecsum = _mm256_add_ps(velecsum,velec);
552 /* Calculate temporary vectorial force */
553 tx = _mm256_mul_ps(fscal,dx22);
554 ty = _mm256_mul_ps(fscal,dy22);
555 tz = _mm256_mul_ps(fscal,dz22);
557 /* Update vectorial force */
558 fix2 = _mm256_add_ps(fix2,tx);
559 fiy2 = _mm256_add_ps(fiy2,ty);
560 fiz2 = _mm256_add_ps(fiz2,tz);
562 fjx2 = _mm256_add_ps(fjx2,tx);
563 fjy2 = _mm256_add_ps(fjy2,ty);
564 fjz2 = _mm256_add_ps(fjz2,tz);
566 fjptrA = f+j_coord_offsetA;
567 fjptrB = f+j_coord_offsetB;
568 fjptrC = f+j_coord_offsetC;
569 fjptrD = f+j_coord_offsetD;
570 fjptrE = f+j_coord_offsetE;
571 fjptrF = f+j_coord_offsetF;
572 fjptrG = f+j_coord_offsetG;
573 fjptrH = f+j_coord_offsetH;
575 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
576 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
578 /* Inner loop uses 300 flops */
584 /* Get j neighbor index, and coordinate index */
585 jnrlistA = jjnr[jidx];
586 jnrlistB = jjnr[jidx+1];
587 jnrlistC = jjnr[jidx+2];
588 jnrlistD = jjnr[jidx+3];
589 jnrlistE = jjnr[jidx+4];
590 jnrlistF = jjnr[jidx+5];
591 jnrlistG = jjnr[jidx+6];
592 jnrlistH = jjnr[jidx+7];
593 /* Sign of each element will be negative for non-real atoms.
594 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
595 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
597 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
598 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
600 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
601 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
602 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
603 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
604 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
605 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
606 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
607 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
608 j_coord_offsetA = DIM*jnrA;
609 j_coord_offsetB = DIM*jnrB;
610 j_coord_offsetC = DIM*jnrC;
611 j_coord_offsetD = DIM*jnrD;
612 j_coord_offsetE = DIM*jnrE;
613 j_coord_offsetF = DIM*jnrF;
614 j_coord_offsetG = DIM*jnrG;
615 j_coord_offsetH = DIM*jnrH;
617 /* load j atom coordinates */
618 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
619 x+j_coord_offsetC,x+j_coord_offsetD,
620 x+j_coord_offsetE,x+j_coord_offsetF,
621 x+j_coord_offsetG,x+j_coord_offsetH,
622 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
624 /* Calculate displacement vector */
625 dx00 = _mm256_sub_ps(ix0,jx0);
626 dy00 = _mm256_sub_ps(iy0,jy0);
627 dz00 = _mm256_sub_ps(iz0,jz0);
628 dx01 = _mm256_sub_ps(ix0,jx1);
629 dy01 = _mm256_sub_ps(iy0,jy1);
630 dz01 = _mm256_sub_ps(iz0,jz1);
631 dx02 = _mm256_sub_ps(ix0,jx2);
632 dy02 = _mm256_sub_ps(iy0,jy2);
633 dz02 = _mm256_sub_ps(iz0,jz2);
634 dx10 = _mm256_sub_ps(ix1,jx0);
635 dy10 = _mm256_sub_ps(iy1,jy0);
636 dz10 = _mm256_sub_ps(iz1,jz0);
637 dx11 = _mm256_sub_ps(ix1,jx1);
638 dy11 = _mm256_sub_ps(iy1,jy1);
639 dz11 = _mm256_sub_ps(iz1,jz1);
640 dx12 = _mm256_sub_ps(ix1,jx2);
641 dy12 = _mm256_sub_ps(iy1,jy2);
642 dz12 = _mm256_sub_ps(iz1,jz2);
643 dx20 = _mm256_sub_ps(ix2,jx0);
644 dy20 = _mm256_sub_ps(iy2,jy0);
645 dz20 = _mm256_sub_ps(iz2,jz0);
646 dx21 = _mm256_sub_ps(ix2,jx1);
647 dy21 = _mm256_sub_ps(iy2,jy1);
648 dz21 = _mm256_sub_ps(iz2,jz1);
649 dx22 = _mm256_sub_ps(ix2,jx2);
650 dy22 = _mm256_sub_ps(iy2,jy2);
651 dz22 = _mm256_sub_ps(iz2,jz2);
653 /* Calculate squared distance and things based on it */
654 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
655 rsq01 = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
656 rsq02 = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
657 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
658 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
659 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
660 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
661 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
662 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
664 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
665 rinv01 = gmx_mm256_invsqrt_ps(rsq01);
666 rinv02 = gmx_mm256_invsqrt_ps(rsq02);
667 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
668 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
669 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
670 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
671 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
672 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
674 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
675 rinvsq01 = _mm256_mul_ps(rinv01,rinv01);
676 rinvsq02 = _mm256_mul_ps(rinv02,rinv02);
677 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
678 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
679 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
680 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
681 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
682 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
684 fjx0 = _mm256_setzero_ps();
685 fjy0 = _mm256_setzero_ps();
686 fjz0 = _mm256_setzero_ps();
687 fjx1 = _mm256_setzero_ps();
688 fjy1 = _mm256_setzero_ps();
689 fjz1 = _mm256_setzero_ps();
690 fjx2 = _mm256_setzero_ps();
691 fjy2 = _mm256_setzero_ps();
692 fjz2 = _mm256_setzero_ps();
694 /**************************
695 * CALCULATE INTERACTIONS *
696 **************************/
698 /* REACTION-FIELD ELECTROSTATICS */
699 velec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
700 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
702 /* LENNARD-JONES DISPERSION/REPULSION */
704 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
705 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
706 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
707 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
708 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
710 /* Update potential sum for this i atom from the interaction with this j atom. */
711 velec = _mm256_andnot_ps(dummy_mask,velec);
712 velecsum = _mm256_add_ps(velecsum,velec);
713 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
714 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
716 fscal = _mm256_add_ps(felec,fvdw);
718 fscal = _mm256_andnot_ps(dummy_mask,fscal);
720 /* Calculate temporary vectorial force */
721 tx = _mm256_mul_ps(fscal,dx00);
722 ty = _mm256_mul_ps(fscal,dy00);
723 tz = _mm256_mul_ps(fscal,dz00);
725 /* Update vectorial force */
726 fix0 = _mm256_add_ps(fix0,tx);
727 fiy0 = _mm256_add_ps(fiy0,ty);
728 fiz0 = _mm256_add_ps(fiz0,tz);
730 fjx0 = _mm256_add_ps(fjx0,tx);
731 fjy0 = _mm256_add_ps(fjy0,ty);
732 fjz0 = _mm256_add_ps(fjz0,tz);
734 /**************************
735 * CALCULATE INTERACTIONS *
736 **************************/
738 /* REACTION-FIELD ELECTROSTATICS */
739 velec = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_add_ps(rinv01,_mm256_mul_ps(krf,rsq01)),crf));
740 felec = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_mul_ps(rinv01,rinvsq01),krf2));
742 /* Update potential sum for this i atom from the interaction with this j atom. */
743 velec = _mm256_andnot_ps(dummy_mask,velec);
744 velecsum = _mm256_add_ps(velecsum,velec);
748 fscal = _mm256_andnot_ps(dummy_mask,fscal);
750 /* Calculate temporary vectorial force */
751 tx = _mm256_mul_ps(fscal,dx01);
752 ty = _mm256_mul_ps(fscal,dy01);
753 tz = _mm256_mul_ps(fscal,dz01);
755 /* Update vectorial force */
756 fix0 = _mm256_add_ps(fix0,tx);
757 fiy0 = _mm256_add_ps(fiy0,ty);
758 fiz0 = _mm256_add_ps(fiz0,tz);
760 fjx1 = _mm256_add_ps(fjx1,tx);
761 fjy1 = _mm256_add_ps(fjy1,ty);
762 fjz1 = _mm256_add_ps(fjz1,tz);
764 /**************************
765 * CALCULATE INTERACTIONS *
766 **************************/
768 /* REACTION-FIELD ELECTROSTATICS */
769 velec = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_add_ps(rinv02,_mm256_mul_ps(krf,rsq02)),crf));
770 felec = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_mul_ps(rinv02,rinvsq02),krf2));
772 /* Update potential sum for this i atom from the interaction with this j atom. */
773 velec = _mm256_andnot_ps(dummy_mask,velec);
774 velecsum = _mm256_add_ps(velecsum,velec);
778 fscal = _mm256_andnot_ps(dummy_mask,fscal);
780 /* Calculate temporary vectorial force */
781 tx = _mm256_mul_ps(fscal,dx02);
782 ty = _mm256_mul_ps(fscal,dy02);
783 tz = _mm256_mul_ps(fscal,dz02);
785 /* Update vectorial force */
786 fix0 = _mm256_add_ps(fix0,tx);
787 fiy0 = _mm256_add_ps(fiy0,ty);
788 fiz0 = _mm256_add_ps(fiz0,tz);
790 fjx2 = _mm256_add_ps(fjx2,tx);
791 fjy2 = _mm256_add_ps(fjy2,ty);
792 fjz2 = _mm256_add_ps(fjz2,tz);
794 /**************************
795 * CALCULATE INTERACTIONS *
796 **************************/
798 /* REACTION-FIELD ELECTROSTATICS */
799 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
800 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
802 /* Update potential sum for this i atom from the interaction with this j atom. */
803 velec = _mm256_andnot_ps(dummy_mask,velec);
804 velecsum = _mm256_add_ps(velecsum,velec);
808 fscal = _mm256_andnot_ps(dummy_mask,fscal);
810 /* Calculate temporary vectorial force */
811 tx = _mm256_mul_ps(fscal,dx10);
812 ty = _mm256_mul_ps(fscal,dy10);
813 tz = _mm256_mul_ps(fscal,dz10);
815 /* Update vectorial force */
816 fix1 = _mm256_add_ps(fix1,tx);
817 fiy1 = _mm256_add_ps(fiy1,ty);
818 fiz1 = _mm256_add_ps(fiz1,tz);
820 fjx0 = _mm256_add_ps(fjx0,tx);
821 fjy0 = _mm256_add_ps(fjy0,ty);
822 fjz0 = _mm256_add_ps(fjz0,tz);
824 /**************************
825 * CALCULATE INTERACTIONS *
826 **************************/
828 /* REACTION-FIELD ELECTROSTATICS */
829 velec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
830 felec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
832 /* Update potential sum for this i atom from the interaction with this j atom. */
833 velec = _mm256_andnot_ps(dummy_mask,velec);
834 velecsum = _mm256_add_ps(velecsum,velec);
838 fscal = _mm256_andnot_ps(dummy_mask,fscal);
840 /* Calculate temporary vectorial force */
841 tx = _mm256_mul_ps(fscal,dx11);
842 ty = _mm256_mul_ps(fscal,dy11);
843 tz = _mm256_mul_ps(fscal,dz11);
845 /* Update vectorial force */
846 fix1 = _mm256_add_ps(fix1,tx);
847 fiy1 = _mm256_add_ps(fiy1,ty);
848 fiz1 = _mm256_add_ps(fiz1,tz);
850 fjx1 = _mm256_add_ps(fjx1,tx);
851 fjy1 = _mm256_add_ps(fjy1,ty);
852 fjz1 = _mm256_add_ps(fjz1,tz);
854 /**************************
855 * CALCULATE INTERACTIONS *
856 **************************/
858 /* REACTION-FIELD ELECTROSTATICS */
859 velec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
860 felec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
862 /* Update potential sum for this i atom from the interaction with this j atom. */
863 velec = _mm256_andnot_ps(dummy_mask,velec);
864 velecsum = _mm256_add_ps(velecsum,velec);
868 fscal = _mm256_andnot_ps(dummy_mask,fscal);
870 /* Calculate temporary vectorial force */
871 tx = _mm256_mul_ps(fscal,dx12);
872 ty = _mm256_mul_ps(fscal,dy12);
873 tz = _mm256_mul_ps(fscal,dz12);
875 /* Update vectorial force */
876 fix1 = _mm256_add_ps(fix1,tx);
877 fiy1 = _mm256_add_ps(fiy1,ty);
878 fiz1 = _mm256_add_ps(fiz1,tz);
880 fjx2 = _mm256_add_ps(fjx2,tx);
881 fjy2 = _mm256_add_ps(fjy2,ty);
882 fjz2 = _mm256_add_ps(fjz2,tz);
884 /**************************
885 * CALCULATE INTERACTIONS *
886 **************************/
888 /* REACTION-FIELD ELECTROSTATICS */
889 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
890 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
892 /* Update potential sum for this i atom from the interaction with this j atom. */
893 velec = _mm256_andnot_ps(dummy_mask,velec);
894 velecsum = _mm256_add_ps(velecsum,velec);
898 fscal = _mm256_andnot_ps(dummy_mask,fscal);
900 /* Calculate temporary vectorial force */
901 tx = _mm256_mul_ps(fscal,dx20);
902 ty = _mm256_mul_ps(fscal,dy20);
903 tz = _mm256_mul_ps(fscal,dz20);
905 /* Update vectorial force */
906 fix2 = _mm256_add_ps(fix2,tx);
907 fiy2 = _mm256_add_ps(fiy2,ty);
908 fiz2 = _mm256_add_ps(fiz2,tz);
910 fjx0 = _mm256_add_ps(fjx0,tx);
911 fjy0 = _mm256_add_ps(fjy0,ty);
912 fjz0 = _mm256_add_ps(fjz0,tz);
914 /**************************
915 * CALCULATE INTERACTIONS *
916 **************************/
918 /* REACTION-FIELD ELECTROSTATICS */
919 velec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
920 felec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
922 /* Update potential sum for this i atom from the interaction with this j atom. */
923 velec = _mm256_andnot_ps(dummy_mask,velec);
924 velecsum = _mm256_add_ps(velecsum,velec);
928 fscal = _mm256_andnot_ps(dummy_mask,fscal);
930 /* Calculate temporary vectorial force */
931 tx = _mm256_mul_ps(fscal,dx21);
932 ty = _mm256_mul_ps(fscal,dy21);
933 tz = _mm256_mul_ps(fscal,dz21);
935 /* Update vectorial force */
936 fix2 = _mm256_add_ps(fix2,tx);
937 fiy2 = _mm256_add_ps(fiy2,ty);
938 fiz2 = _mm256_add_ps(fiz2,tz);
940 fjx1 = _mm256_add_ps(fjx1,tx);
941 fjy1 = _mm256_add_ps(fjy1,ty);
942 fjz1 = _mm256_add_ps(fjz1,tz);
944 /**************************
945 * CALCULATE INTERACTIONS *
946 **************************/
948 /* REACTION-FIELD ELECTROSTATICS */
949 velec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
950 felec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
952 /* Update potential sum for this i atom from the interaction with this j atom. */
953 velec = _mm256_andnot_ps(dummy_mask,velec);
954 velecsum = _mm256_add_ps(velecsum,velec);
958 fscal = _mm256_andnot_ps(dummy_mask,fscal);
960 /* Calculate temporary vectorial force */
961 tx = _mm256_mul_ps(fscal,dx22);
962 ty = _mm256_mul_ps(fscal,dy22);
963 tz = _mm256_mul_ps(fscal,dz22);
965 /* Update vectorial force */
966 fix2 = _mm256_add_ps(fix2,tx);
967 fiy2 = _mm256_add_ps(fiy2,ty);
968 fiz2 = _mm256_add_ps(fiz2,tz);
970 fjx2 = _mm256_add_ps(fjx2,tx);
971 fjy2 = _mm256_add_ps(fjy2,ty);
972 fjz2 = _mm256_add_ps(fjz2,tz);
974 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
975 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
976 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
977 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
978 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
979 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
980 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
981 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
983 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
984 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
986 /* Inner loop uses 300 flops */
989 /* End of innermost loop */
991 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
992 f+i_coord_offset,fshift+i_shift_offset);
995 /* Update potential energies */
996 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
997 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
999 /* Increment number of inner iterations */
1000 inneriter += j_index_end - j_index_start;
1002 /* Outer loop uses 20 flops */
1005 /* Increment number of outer iterations */
1008 /* Update outer/inner flops */
1010 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*300);
1013 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW3W3_F_avx_256_single
1014 * Electrostatics interaction: ReactionField
1015 * VdW interaction: LennardJones
1016 * Geometry: Water3-Water3
1017 * Calculate force/pot: Force
1020 nb_kernel_ElecRF_VdwLJ_GeomW3W3_F_avx_256_single
1021 (t_nblist * gmx_restrict nlist,
1022 rvec * gmx_restrict xx,
1023 rvec * gmx_restrict ff,
1024 t_forcerec * gmx_restrict fr,
1025 t_mdatoms * gmx_restrict mdatoms,
1026 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1027 t_nrnb * gmx_restrict nrnb)
1029 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1030 * just 0 for non-waters.
1031 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1032 * jnr indices corresponding to data put in the four positions in the SIMD register.
1034 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1035 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1036 int jnrA,jnrB,jnrC,jnrD;
1037 int jnrE,jnrF,jnrG,jnrH;
1038 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1039 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1040 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1041 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1042 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1043 real rcutoff_scalar;
1044 real *shiftvec,*fshift,*x,*f;
1045 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1046 real scratch[4*DIM];
1047 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1048 real * vdwioffsetptr0;
1049 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1050 real * vdwioffsetptr1;
1051 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1052 real * vdwioffsetptr2;
1053 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1054 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
1055 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1056 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1057 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1058 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1059 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1060 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1061 __m256 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1062 __m256 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1063 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1064 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1065 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1066 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1067 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1068 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1069 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
1072 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1075 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
1076 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
1077 __m256 dummy_mask,cutoff_mask;
1078 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1079 __m256 one = _mm256_set1_ps(1.0);
1080 __m256 two = _mm256_set1_ps(2.0);
1086 jindex = nlist->jindex;
1088 shiftidx = nlist->shift;
1090 shiftvec = fr->shift_vec[0];
1091 fshift = fr->fshift[0];
1092 facel = _mm256_set1_ps(fr->epsfac);
1093 charge = mdatoms->chargeA;
1094 krf = _mm256_set1_ps(fr->ic->k_rf);
1095 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
1096 crf = _mm256_set1_ps(fr->ic->c_rf);
1097 nvdwtype = fr->ntype;
1098 vdwparam = fr->nbfp;
1099 vdwtype = mdatoms->typeA;
1101 /* Setup water-specific parameters */
1102 inr = nlist->iinr[0];
1103 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
1104 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1105 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1106 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1108 jq0 = _mm256_set1_ps(charge[inr+0]);
1109 jq1 = _mm256_set1_ps(charge[inr+1]);
1110 jq2 = _mm256_set1_ps(charge[inr+2]);
1111 vdwjidx0A = 2*vdwtype[inr+0];
1112 qq00 = _mm256_mul_ps(iq0,jq0);
1113 c6_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
1114 c12_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
1115 qq01 = _mm256_mul_ps(iq0,jq1);
1116 qq02 = _mm256_mul_ps(iq0,jq2);
1117 qq10 = _mm256_mul_ps(iq1,jq0);
1118 qq11 = _mm256_mul_ps(iq1,jq1);
1119 qq12 = _mm256_mul_ps(iq1,jq2);
1120 qq20 = _mm256_mul_ps(iq2,jq0);
1121 qq21 = _mm256_mul_ps(iq2,jq1);
1122 qq22 = _mm256_mul_ps(iq2,jq2);
1124 /* Avoid stupid compiler warnings */
1125 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1126 j_coord_offsetA = 0;
1127 j_coord_offsetB = 0;
1128 j_coord_offsetC = 0;
1129 j_coord_offsetD = 0;
1130 j_coord_offsetE = 0;
1131 j_coord_offsetF = 0;
1132 j_coord_offsetG = 0;
1133 j_coord_offsetH = 0;
1138 for(iidx=0;iidx<4*DIM;iidx++)
1140 scratch[iidx] = 0.0;
1143 /* Start outer loop over neighborlists */
1144 for(iidx=0; iidx<nri; iidx++)
1146 /* Load shift vector for this list */
1147 i_shift_offset = DIM*shiftidx[iidx];
1149 /* Load limits for loop over neighbors */
1150 j_index_start = jindex[iidx];
1151 j_index_end = jindex[iidx+1];
1153 /* Get outer coordinate index */
1155 i_coord_offset = DIM*inr;
1157 /* Load i particle coords and add shift vector */
1158 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1159 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1161 fix0 = _mm256_setzero_ps();
1162 fiy0 = _mm256_setzero_ps();
1163 fiz0 = _mm256_setzero_ps();
1164 fix1 = _mm256_setzero_ps();
1165 fiy1 = _mm256_setzero_ps();
1166 fiz1 = _mm256_setzero_ps();
1167 fix2 = _mm256_setzero_ps();
1168 fiy2 = _mm256_setzero_ps();
1169 fiz2 = _mm256_setzero_ps();
1171 /* Start inner kernel loop */
1172 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1175 /* Get j neighbor index, and coordinate index */
1177 jnrB = jjnr[jidx+1];
1178 jnrC = jjnr[jidx+2];
1179 jnrD = jjnr[jidx+3];
1180 jnrE = jjnr[jidx+4];
1181 jnrF = jjnr[jidx+5];
1182 jnrG = jjnr[jidx+6];
1183 jnrH = jjnr[jidx+7];
1184 j_coord_offsetA = DIM*jnrA;
1185 j_coord_offsetB = DIM*jnrB;
1186 j_coord_offsetC = DIM*jnrC;
1187 j_coord_offsetD = DIM*jnrD;
1188 j_coord_offsetE = DIM*jnrE;
1189 j_coord_offsetF = DIM*jnrF;
1190 j_coord_offsetG = DIM*jnrG;
1191 j_coord_offsetH = DIM*jnrH;
1193 /* load j atom coordinates */
1194 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1195 x+j_coord_offsetC,x+j_coord_offsetD,
1196 x+j_coord_offsetE,x+j_coord_offsetF,
1197 x+j_coord_offsetG,x+j_coord_offsetH,
1198 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1200 /* Calculate displacement vector */
1201 dx00 = _mm256_sub_ps(ix0,jx0);
1202 dy00 = _mm256_sub_ps(iy0,jy0);
1203 dz00 = _mm256_sub_ps(iz0,jz0);
1204 dx01 = _mm256_sub_ps(ix0,jx1);
1205 dy01 = _mm256_sub_ps(iy0,jy1);
1206 dz01 = _mm256_sub_ps(iz0,jz1);
1207 dx02 = _mm256_sub_ps(ix0,jx2);
1208 dy02 = _mm256_sub_ps(iy0,jy2);
1209 dz02 = _mm256_sub_ps(iz0,jz2);
1210 dx10 = _mm256_sub_ps(ix1,jx0);
1211 dy10 = _mm256_sub_ps(iy1,jy0);
1212 dz10 = _mm256_sub_ps(iz1,jz0);
1213 dx11 = _mm256_sub_ps(ix1,jx1);
1214 dy11 = _mm256_sub_ps(iy1,jy1);
1215 dz11 = _mm256_sub_ps(iz1,jz1);
1216 dx12 = _mm256_sub_ps(ix1,jx2);
1217 dy12 = _mm256_sub_ps(iy1,jy2);
1218 dz12 = _mm256_sub_ps(iz1,jz2);
1219 dx20 = _mm256_sub_ps(ix2,jx0);
1220 dy20 = _mm256_sub_ps(iy2,jy0);
1221 dz20 = _mm256_sub_ps(iz2,jz0);
1222 dx21 = _mm256_sub_ps(ix2,jx1);
1223 dy21 = _mm256_sub_ps(iy2,jy1);
1224 dz21 = _mm256_sub_ps(iz2,jz1);
1225 dx22 = _mm256_sub_ps(ix2,jx2);
1226 dy22 = _mm256_sub_ps(iy2,jy2);
1227 dz22 = _mm256_sub_ps(iz2,jz2);
1229 /* Calculate squared distance and things based on it */
1230 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1231 rsq01 = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
1232 rsq02 = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
1233 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1234 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1235 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1236 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1237 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1238 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1240 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1241 rinv01 = gmx_mm256_invsqrt_ps(rsq01);
1242 rinv02 = gmx_mm256_invsqrt_ps(rsq02);
1243 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1244 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1245 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1246 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1247 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1248 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1250 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
1251 rinvsq01 = _mm256_mul_ps(rinv01,rinv01);
1252 rinvsq02 = _mm256_mul_ps(rinv02,rinv02);
1253 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1254 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1255 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1256 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1257 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1258 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1260 fjx0 = _mm256_setzero_ps();
1261 fjy0 = _mm256_setzero_ps();
1262 fjz0 = _mm256_setzero_ps();
1263 fjx1 = _mm256_setzero_ps();
1264 fjy1 = _mm256_setzero_ps();
1265 fjz1 = _mm256_setzero_ps();
1266 fjx2 = _mm256_setzero_ps();
1267 fjy2 = _mm256_setzero_ps();
1268 fjz2 = _mm256_setzero_ps();
1270 /**************************
1271 * CALCULATE INTERACTIONS *
1272 **************************/
1274 /* REACTION-FIELD ELECTROSTATICS */
1275 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
1277 /* LENNARD-JONES DISPERSION/REPULSION */
1279 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1280 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1282 fscal = _mm256_add_ps(felec,fvdw);
1284 /* Calculate temporary vectorial force */
1285 tx = _mm256_mul_ps(fscal,dx00);
1286 ty = _mm256_mul_ps(fscal,dy00);
1287 tz = _mm256_mul_ps(fscal,dz00);
1289 /* Update vectorial force */
1290 fix0 = _mm256_add_ps(fix0,tx);
1291 fiy0 = _mm256_add_ps(fiy0,ty);
1292 fiz0 = _mm256_add_ps(fiz0,tz);
1294 fjx0 = _mm256_add_ps(fjx0,tx);
1295 fjy0 = _mm256_add_ps(fjy0,ty);
1296 fjz0 = _mm256_add_ps(fjz0,tz);
1298 /**************************
1299 * CALCULATE INTERACTIONS *
1300 **************************/
1302 /* REACTION-FIELD ELECTROSTATICS */
1303 felec = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_mul_ps(rinv01,rinvsq01),krf2));
1307 /* Calculate temporary vectorial force */
1308 tx = _mm256_mul_ps(fscal,dx01);
1309 ty = _mm256_mul_ps(fscal,dy01);
1310 tz = _mm256_mul_ps(fscal,dz01);
1312 /* Update vectorial force */
1313 fix0 = _mm256_add_ps(fix0,tx);
1314 fiy0 = _mm256_add_ps(fiy0,ty);
1315 fiz0 = _mm256_add_ps(fiz0,tz);
1317 fjx1 = _mm256_add_ps(fjx1,tx);
1318 fjy1 = _mm256_add_ps(fjy1,ty);
1319 fjz1 = _mm256_add_ps(fjz1,tz);
1321 /**************************
1322 * CALCULATE INTERACTIONS *
1323 **************************/
1325 /* REACTION-FIELD ELECTROSTATICS */
1326 felec = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_mul_ps(rinv02,rinvsq02),krf2));
1330 /* Calculate temporary vectorial force */
1331 tx = _mm256_mul_ps(fscal,dx02);
1332 ty = _mm256_mul_ps(fscal,dy02);
1333 tz = _mm256_mul_ps(fscal,dz02);
1335 /* Update vectorial force */
1336 fix0 = _mm256_add_ps(fix0,tx);
1337 fiy0 = _mm256_add_ps(fiy0,ty);
1338 fiz0 = _mm256_add_ps(fiz0,tz);
1340 fjx2 = _mm256_add_ps(fjx2,tx);
1341 fjy2 = _mm256_add_ps(fjy2,ty);
1342 fjz2 = _mm256_add_ps(fjz2,tz);
1344 /**************************
1345 * CALCULATE INTERACTIONS *
1346 **************************/
1348 /* REACTION-FIELD ELECTROSTATICS */
1349 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1353 /* Calculate temporary vectorial force */
1354 tx = _mm256_mul_ps(fscal,dx10);
1355 ty = _mm256_mul_ps(fscal,dy10);
1356 tz = _mm256_mul_ps(fscal,dz10);
1358 /* Update vectorial force */
1359 fix1 = _mm256_add_ps(fix1,tx);
1360 fiy1 = _mm256_add_ps(fiy1,ty);
1361 fiz1 = _mm256_add_ps(fiz1,tz);
1363 fjx0 = _mm256_add_ps(fjx0,tx);
1364 fjy0 = _mm256_add_ps(fjy0,ty);
1365 fjz0 = _mm256_add_ps(fjz0,tz);
1367 /**************************
1368 * CALCULATE INTERACTIONS *
1369 **************************/
1371 /* REACTION-FIELD ELECTROSTATICS */
1372 felec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1376 /* Calculate temporary vectorial force */
1377 tx = _mm256_mul_ps(fscal,dx11);
1378 ty = _mm256_mul_ps(fscal,dy11);
1379 tz = _mm256_mul_ps(fscal,dz11);
1381 /* Update vectorial force */
1382 fix1 = _mm256_add_ps(fix1,tx);
1383 fiy1 = _mm256_add_ps(fiy1,ty);
1384 fiz1 = _mm256_add_ps(fiz1,tz);
1386 fjx1 = _mm256_add_ps(fjx1,tx);
1387 fjy1 = _mm256_add_ps(fjy1,ty);
1388 fjz1 = _mm256_add_ps(fjz1,tz);
1390 /**************************
1391 * CALCULATE INTERACTIONS *
1392 **************************/
1394 /* REACTION-FIELD ELECTROSTATICS */
1395 felec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1399 /* Calculate temporary vectorial force */
1400 tx = _mm256_mul_ps(fscal,dx12);
1401 ty = _mm256_mul_ps(fscal,dy12);
1402 tz = _mm256_mul_ps(fscal,dz12);
1404 /* Update vectorial force */
1405 fix1 = _mm256_add_ps(fix1,tx);
1406 fiy1 = _mm256_add_ps(fiy1,ty);
1407 fiz1 = _mm256_add_ps(fiz1,tz);
1409 fjx2 = _mm256_add_ps(fjx2,tx);
1410 fjy2 = _mm256_add_ps(fjy2,ty);
1411 fjz2 = _mm256_add_ps(fjz2,tz);
1413 /**************************
1414 * CALCULATE INTERACTIONS *
1415 **************************/
1417 /* REACTION-FIELD ELECTROSTATICS */
1418 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1422 /* Calculate temporary vectorial force */
1423 tx = _mm256_mul_ps(fscal,dx20);
1424 ty = _mm256_mul_ps(fscal,dy20);
1425 tz = _mm256_mul_ps(fscal,dz20);
1427 /* Update vectorial force */
1428 fix2 = _mm256_add_ps(fix2,tx);
1429 fiy2 = _mm256_add_ps(fiy2,ty);
1430 fiz2 = _mm256_add_ps(fiz2,tz);
1432 fjx0 = _mm256_add_ps(fjx0,tx);
1433 fjy0 = _mm256_add_ps(fjy0,ty);
1434 fjz0 = _mm256_add_ps(fjz0,tz);
1436 /**************************
1437 * CALCULATE INTERACTIONS *
1438 **************************/
1440 /* REACTION-FIELD ELECTROSTATICS */
1441 felec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1445 /* Calculate temporary vectorial force */
1446 tx = _mm256_mul_ps(fscal,dx21);
1447 ty = _mm256_mul_ps(fscal,dy21);
1448 tz = _mm256_mul_ps(fscal,dz21);
1450 /* Update vectorial force */
1451 fix2 = _mm256_add_ps(fix2,tx);
1452 fiy2 = _mm256_add_ps(fiy2,ty);
1453 fiz2 = _mm256_add_ps(fiz2,tz);
1455 fjx1 = _mm256_add_ps(fjx1,tx);
1456 fjy1 = _mm256_add_ps(fjy1,ty);
1457 fjz1 = _mm256_add_ps(fjz1,tz);
1459 /**************************
1460 * CALCULATE INTERACTIONS *
1461 **************************/
1463 /* REACTION-FIELD ELECTROSTATICS */
1464 felec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1468 /* Calculate temporary vectorial force */
1469 tx = _mm256_mul_ps(fscal,dx22);
1470 ty = _mm256_mul_ps(fscal,dy22);
1471 tz = _mm256_mul_ps(fscal,dz22);
1473 /* Update vectorial force */
1474 fix2 = _mm256_add_ps(fix2,tx);
1475 fiy2 = _mm256_add_ps(fiy2,ty);
1476 fiz2 = _mm256_add_ps(fiz2,tz);
1478 fjx2 = _mm256_add_ps(fjx2,tx);
1479 fjy2 = _mm256_add_ps(fjy2,ty);
1480 fjz2 = _mm256_add_ps(fjz2,tz);
1482 fjptrA = f+j_coord_offsetA;
1483 fjptrB = f+j_coord_offsetB;
1484 fjptrC = f+j_coord_offsetC;
1485 fjptrD = f+j_coord_offsetD;
1486 fjptrE = f+j_coord_offsetE;
1487 fjptrF = f+j_coord_offsetF;
1488 fjptrG = f+j_coord_offsetG;
1489 fjptrH = f+j_coord_offsetH;
1491 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1492 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1494 /* Inner loop uses 250 flops */
1497 if(jidx<j_index_end)
1500 /* Get j neighbor index, and coordinate index */
1501 jnrlistA = jjnr[jidx];
1502 jnrlistB = jjnr[jidx+1];
1503 jnrlistC = jjnr[jidx+2];
1504 jnrlistD = jjnr[jidx+3];
1505 jnrlistE = jjnr[jidx+4];
1506 jnrlistF = jjnr[jidx+5];
1507 jnrlistG = jjnr[jidx+6];
1508 jnrlistH = jjnr[jidx+7];
1509 /* Sign of each element will be negative for non-real atoms.
1510 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1511 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1513 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1514 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1516 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1517 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1518 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1519 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1520 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1521 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1522 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1523 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1524 j_coord_offsetA = DIM*jnrA;
1525 j_coord_offsetB = DIM*jnrB;
1526 j_coord_offsetC = DIM*jnrC;
1527 j_coord_offsetD = DIM*jnrD;
1528 j_coord_offsetE = DIM*jnrE;
1529 j_coord_offsetF = DIM*jnrF;
1530 j_coord_offsetG = DIM*jnrG;
1531 j_coord_offsetH = DIM*jnrH;
1533 /* load j atom coordinates */
1534 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1535 x+j_coord_offsetC,x+j_coord_offsetD,
1536 x+j_coord_offsetE,x+j_coord_offsetF,
1537 x+j_coord_offsetG,x+j_coord_offsetH,
1538 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1540 /* Calculate displacement vector */
1541 dx00 = _mm256_sub_ps(ix0,jx0);
1542 dy00 = _mm256_sub_ps(iy0,jy0);
1543 dz00 = _mm256_sub_ps(iz0,jz0);
1544 dx01 = _mm256_sub_ps(ix0,jx1);
1545 dy01 = _mm256_sub_ps(iy0,jy1);
1546 dz01 = _mm256_sub_ps(iz0,jz1);
1547 dx02 = _mm256_sub_ps(ix0,jx2);
1548 dy02 = _mm256_sub_ps(iy0,jy2);
1549 dz02 = _mm256_sub_ps(iz0,jz2);
1550 dx10 = _mm256_sub_ps(ix1,jx0);
1551 dy10 = _mm256_sub_ps(iy1,jy0);
1552 dz10 = _mm256_sub_ps(iz1,jz0);
1553 dx11 = _mm256_sub_ps(ix1,jx1);
1554 dy11 = _mm256_sub_ps(iy1,jy1);
1555 dz11 = _mm256_sub_ps(iz1,jz1);
1556 dx12 = _mm256_sub_ps(ix1,jx2);
1557 dy12 = _mm256_sub_ps(iy1,jy2);
1558 dz12 = _mm256_sub_ps(iz1,jz2);
1559 dx20 = _mm256_sub_ps(ix2,jx0);
1560 dy20 = _mm256_sub_ps(iy2,jy0);
1561 dz20 = _mm256_sub_ps(iz2,jz0);
1562 dx21 = _mm256_sub_ps(ix2,jx1);
1563 dy21 = _mm256_sub_ps(iy2,jy1);
1564 dz21 = _mm256_sub_ps(iz2,jz1);
1565 dx22 = _mm256_sub_ps(ix2,jx2);
1566 dy22 = _mm256_sub_ps(iy2,jy2);
1567 dz22 = _mm256_sub_ps(iz2,jz2);
1569 /* Calculate squared distance and things based on it */
1570 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1571 rsq01 = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
1572 rsq02 = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
1573 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1574 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1575 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1576 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1577 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1578 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1580 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1581 rinv01 = gmx_mm256_invsqrt_ps(rsq01);
1582 rinv02 = gmx_mm256_invsqrt_ps(rsq02);
1583 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1584 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1585 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1586 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1587 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1588 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1590 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
1591 rinvsq01 = _mm256_mul_ps(rinv01,rinv01);
1592 rinvsq02 = _mm256_mul_ps(rinv02,rinv02);
1593 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1594 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1595 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1596 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1597 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1598 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1600 fjx0 = _mm256_setzero_ps();
1601 fjy0 = _mm256_setzero_ps();
1602 fjz0 = _mm256_setzero_ps();
1603 fjx1 = _mm256_setzero_ps();
1604 fjy1 = _mm256_setzero_ps();
1605 fjz1 = _mm256_setzero_ps();
1606 fjx2 = _mm256_setzero_ps();
1607 fjy2 = _mm256_setzero_ps();
1608 fjz2 = _mm256_setzero_ps();
1610 /**************************
1611 * CALCULATE INTERACTIONS *
1612 **************************/
1614 /* REACTION-FIELD ELECTROSTATICS */
1615 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
1617 /* LENNARD-JONES DISPERSION/REPULSION */
1619 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1620 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1622 fscal = _mm256_add_ps(felec,fvdw);
1624 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1626 /* Calculate temporary vectorial force */
1627 tx = _mm256_mul_ps(fscal,dx00);
1628 ty = _mm256_mul_ps(fscal,dy00);
1629 tz = _mm256_mul_ps(fscal,dz00);
1631 /* Update vectorial force */
1632 fix0 = _mm256_add_ps(fix0,tx);
1633 fiy0 = _mm256_add_ps(fiy0,ty);
1634 fiz0 = _mm256_add_ps(fiz0,tz);
1636 fjx0 = _mm256_add_ps(fjx0,tx);
1637 fjy0 = _mm256_add_ps(fjy0,ty);
1638 fjz0 = _mm256_add_ps(fjz0,tz);
1640 /**************************
1641 * CALCULATE INTERACTIONS *
1642 **************************/
1644 /* REACTION-FIELD ELECTROSTATICS */
1645 felec = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_mul_ps(rinv01,rinvsq01),krf2));
1649 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1651 /* Calculate temporary vectorial force */
1652 tx = _mm256_mul_ps(fscal,dx01);
1653 ty = _mm256_mul_ps(fscal,dy01);
1654 tz = _mm256_mul_ps(fscal,dz01);
1656 /* Update vectorial force */
1657 fix0 = _mm256_add_ps(fix0,tx);
1658 fiy0 = _mm256_add_ps(fiy0,ty);
1659 fiz0 = _mm256_add_ps(fiz0,tz);
1661 fjx1 = _mm256_add_ps(fjx1,tx);
1662 fjy1 = _mm256_add_ps(fjy1,ty);
1663 fjz1 = _mm256_add_ps(fjz1,tz);
1665 /**************************
1666 * CALCULATE INTERACTIONS *
1667 **************************/
1669 /* REACTION-FIELD ELECTROSTATICS */
1670 felec = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_mul_ps(rinv02,rinvsq02),krf2));
1674 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1676 /* Calculate temporary vectorial force */
1677 tx = _mm256_mul_ps(fscal,dx02);
1678 ty = _mm256_mul_ps(fscal,dy02);
1679 tz = _mm256_mul_ps(fscal,dz02);
1681 /* Update vectorial force */
1682 fix0 = _mm256_add_ps(fix0,tx);
1683 fiy0 = _mm256_add_ps(fiy0,ty);
1684 fiz0 = _mm256_add_ps(fiz0,tz);
1686 fjx2 = _mm256_add_ps(fjx2,tx);
1687 fjy2 = _mm256_add_ps(fjy2,ty);
1688 fjz2 = _mm256_add_ps(fjz2,tz);
1690 /**************************
1691 * CALCULATE INTERACTIONS *
1692 **************************/
1694 /* REACTION-FIELD ELECTROSTATICS */
1695 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1699 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1701 /* Calculate temporary vectorial force */
1702 tx = _mm256_mul_ps(fscal,dx10);
1703 ty = _mm256_mul_ps(fscal,dy10);
1704 tz = _mm256_mul_ps(fscal,dz10);
1706 /* Update vectorial force */
1707 fix1 = _mm256_add_ps(fix1,tx);
1708 fiy1 = _mm256_add_ps(fiy1,ty);
1709 fiz1 = _mm256_add_ps(fiz1,tz);
1711 fjx0 = _mm256_add_ps(fjx0,tx);
1712 fjy0 = _mm256_add_ps(fjy0,ty);
1713 fjz0 = _mm256_add_ps(fjz0,tz);
1715 /**************************
1716 * CALCULATE INTERACTIONS *
1717 **************************/
1719 /* REACTION-FIELD ELECTROSTATICS */
1720 felec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1724 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1726 /* Calculate temporary vectorial force */
1727 tx = _mm256_mul_ps(fscal,dx11);
1728 ty = _mm256_mul_ps(fscal,dy11);
1729 tz = _mm256_mul_ps(fscal,dz11);
1731 /* Update vectorial force */
1732 fix1 = _mm256_add_ps(fix1,tx);
1733 fiy1 = _mm256_add_ps(fiy1,ty);
1734 fiz1 = _mm256_add_ps(fiz1,tz);
1736 fjx1 = _mm256_add_ps(fjx1,tx);
1737 fjy1 = _mm256_add_ps(fjy1,ty);
1738 fjz1 = _mm256_add_ps(fjz1,tz);
1740 /**************************
1741 * CALCULATE INTERACTIONS *
1742 **************************/
1744 /* REACTION-FIELD ELECTROSTATICS */
1745 felec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1749 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1751 /* Calculate temporary vectorial force */
1752 tx = _mm256_mul_ps(fscal,dx12);
1753 ty = _mm256_mul_ps(fscal,dy12);
1754 tz = _mm256_mul_ps(fscal,dz12);
1756 /* Update vectorial force */
1757 fix1 = _mm256_add_ps(fix1,tx);
1758 fiy1 = _mm256_add_ps(fiy1,ty);
1759 fiz1 = _mm256_add_ps(fiz1,tz);
1761 fjx2 = _mm256_add_ps(fjx2,tx);
1762 fjy2 = _mm256_add_ps(fjy2,ty);
1763 fjz2 = _mm256_add_ps(fjz2,tz);
1765 /**************************
1766 * CALCULATE INTERACTIONS *
1767 **************************/
1769 /* REACTION-FIELD ELECTROSTATICS */
1770 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1774 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1776 /* Calculate temporary vectorial force */
1777 tx = _mm256_mul_ps(fscal,dx20);
1778 ty = _mm256_mul_ps(fscal,dy20);
1779 tz = _mm256_mul_ps(fscal,dz20);
1781 /* Update vectorial force */
1782 fix2 = _mm256_add_ps(fix2,tx);
1783 fiy2 = _mm256_add_ps(fiy2,ty);
1784 fiz2 = _mm256_add_ps(fiz2,tz);
1786 fjx0 = _mm256_add_ps(fjx0,tx);
1787 fjy0 = _mm256_add_ps(fjy0,ty);
1788 fjz0 = _mm256_add_ps(fjz0,tz);
1790 /**************************
1791 * CALCULATE INTERACTIONS *
1792 **************************/
1794 /* REACTION-FIELD ELECTROSTATICS */
1795 felec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1799 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1801 /* Calculate temporary vectorial force */
1802 tx = _mm256_mul_ps(fscal,dx21);
1803 ty = _mm256_mul_ps(fscal,dy21);
1804 tz = _mm256_mul_ps(fscal,dz21);
1806 /* Update vectorial force */
1807 fix2 = _mm256_add_ps(fix2,tx);
1808 fiy2 = _mm256_add_ps(fiy2,ty);
1809 fiz2 = _mm256_add_ps(fiz2,tz);
1811 fjx1 = _mm256_add_ps(fjx1,tx);
1812 fjy1 = _mm256_add_ps(fjy1,ty);
1813 fjz1 = _mm256_add_ps(fjz1,tz);
1815 /**************************
1816 * CALCULATE INTERACTIONS *
1817 **************************/
1819 /* REACTION-FIELD ELECTROSTATICS */
1820 felec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1824 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1826 /* Calculate temporary vectorial force */
1827 tx = _mm256_mul_ps(fscal,dx22);
1828 ty = _mm256_mul_ps(fscal,dy22);
1829 tz = _mm256_mul_ps(fscal,dz22);
1831 /* Update vectorial force */
1832 fix2 = _mm256_add_ps(fix2,tx);
1833 fiy2 = _mm256_add_ps(fiy2,ty);
1834 fiz2 = _mm256_add_ps(fiz2,tz);
1836 fjx2 = _mm256_add_ps(fjx2,tx);
1837 fjy2 = _mm256_add_ps(fjy2,ty);
1838 fjz2 = _mm256_add_ps(fjz2,tz);
1840 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1841 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1842 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1843 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1844 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1845 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1846 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1847 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1849 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1850 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1852 /* Inner loop uses 250 flops */
1855 /* End of innermost loop */
1857 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1858 f+i_coord_offset,fshift+i_shift_offset);
1860 /* Increment number of inner iterations */
1861 inneriter += j_index_end - j_index_start;
1863 /* Outer loop uses 18 flops */
1866 /* Increment number of outer iterations */
1869 /* Update outer/inner flops */
1871 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*250);