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36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_avx_256_single.h"
48 #include "kernelutil_x86_avx_256_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW4W4_VF_avx_256_single
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: LennardJones
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_VdwLJ_GeomW4W4_VF_avx_256_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrE,jnrF,jnrG,jnrH;
76 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
77 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
85 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 real * vdwioffsetptr1;
89 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 real * vdwioffsetptr2;
91 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 real * vdwioffsetptr3;
93 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
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 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
101 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
102 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
103 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
104 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
105 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
106 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
107 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
108 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
109 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
110 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
111 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
112 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
115 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
118 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
119 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
120 __m256 dummy_mask,cutoff_mask;
121 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
122 __m256 one = _mm256_set1_ps(1.0);
123 __m256 two = _mm256_set1_ps(2.0);
129 jindex = nlist->jindex;
131 shiftidx = nlist->shift;
133 shiftvec = fr->shift_vec[0];
134 fshift = fr->fshift[0];
135 facel = _mm256_set1_ps(fr->epsfac);
136 charge = mdatoms->chargeA;
137 nvdwtype = fr->ntype;
139 vdwtype = mdatoms->typeA;
141 /* Setup water-specific parameters */
142 inr = nlist->iinr[0];
143 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
144 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
145 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
146 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
148 jq1 = _mm256_set1_ps(charge[inr+1]);
149 jq2 = _mm256_set1_ps(charge[inr+2]);
150 jq3 = _mm256_set1_ps(charge[inr+3]);
151 vdwjidx0A = 2*vdwtype[inr+0];
152 c6_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
153 c12_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
154 qq11 = _mm256_mul_ps(iq1,jq1);
155 qq12 = _mm256_mul_ps(iq1,jq2);
156 qq13 = _mm256_mul_ps(iq1,jq3);
157 qq21 = _mm256_mul_ps(iq2,jq1);
158 qq22 = _mm256_mul_ps(iq2,jq2);
159 qq23 = _mm256_mul_ps(iq2,jq3);
160 qq31 = _mm256_mul_ps(iq3,jq1);
161 qq32 = _mm256_mul_ps(iq3,jq2);
162 qq33 = _mm256_mul_ps(iq3,jq3);
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_4rvec_broadcast_ps(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_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();
210 fix3 = _mm256_setzero_ps();
211 fiy3 = _mm256_setzero_ps();
212 fiz3 = _mm256_setzero_ps();
214 /* Reset potential sums */
215 velecsum = _mm256_setzero_ps();
216 vvdwsum = _mm256_setzero_ps();
218 /* Start inner kernel loop */
219 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
222 /* Get j neighbor index, and coordinate index */
231 j_coord_offsetA = DIM*jnrA;
232 j_coord_offsetB = DIM*jnrB;
233 j_coord_offsetC = DIM*jnrC;
234 j_coord_offsetD = DIM*jnrD;
235 j_coord_offsetE = DIM*jnrE;
236 j_coord_offsetF = DIM*jnrF;
237 j_coord_offsetG = DIM*jnrG;
238 j_coord_offsetH = DIM*jnrH;
240 /* load j atom coordinates */
241 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
242 x+j_coord_offsetC,x+j_coord_offsetD,
243 x+j_coord_offsetE,x+j_coord_offsetF,
244 x+j_coord_offsetG,x+j_coord_offsetH,
245 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
246 &jy2,&jz2,&jx3,&jy3,&jz3);
248 /* Calculate displacement vector */
249 dx00 = _mm256_sub_ps(ix0,jx0);
250 dy00 = _mm256_sub_ps(iy0,jy0);
251 dz00 = _mm256_sub_ps(iz0,jz0);
252 dx11 = _mm256_sub_ps(ix1,jx1);
253 dy11 = _mm256_sub_ps(iy1,jy1);
254 dz11 = _mm256_sub_ps(iz1,jz1);
255 dx12 = _mm256_sub_ps(ix1,jx2);
256 dy12 = _mm256_sub_ps(iy1,jy2);
257 dz12 = _mm256_sub_ps(iz1,jz2);
258 dx13 = _mm256_sub_ps(ix1,jx3);
259 dy13 = _mm256_sub_ps(iy1,jy3);
260 dz13 = _mm256_sub_ps(iz1,jz3);
261 dx21 = _mm256_sub_ps(ix2,jx1);
262 dy21 = _mm256_sub_ps(iy2,jy1);
263 dz21 = _mm256_sub_ps(iz2,jz1);
264 dx22 = _mm256_sub_ps(ix2,jx2);
265 dy22 = _mm256_sub_ps(iy2,jy2);
266 dz22 = _mm256_sub_ps(iz2,jz2);
267 dx23 = _mm256_sub_ps(ix2,jx3);
268 dy23 = _mm256_sub_ps(iy2,jy3);
269 dz23 = _mm256_sub_ps(iz2,jz3);
270 dx31 = _mm256_sub_ps(ix3,jx1);
271 dy31 = _mm256_sub_ps(iy3,jy1);
272 dz31 = _mm256_sub_ps(iz3,jz1);
273 dx32 = _mm256_sub_ps(ix3,jx2);
274 dy32 = _mm256_sub_ps(iy3,jy2);
275 dz32 = _mm256_sub_ps(iz3,jz2);
276 dx33 = _mm256_sub_ps(ix3,jx3);
277 dy33 = _mm256_sub_ps(iy3,jy3);
278 dz33 = _mm256_sub_ps(iz3,jz3);
280 /* Calculate squared distance and things based on it */
281 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
282 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
283 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
284 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
285 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
286 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
287 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
288 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
289 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
290 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
292 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
293 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
294 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
295 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
296 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
297 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
298 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
299 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
300 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
302 rinvsq00 = gmx_mm256_inv_ps(rsq00);
303 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
304 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
305 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
306 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
307 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
308 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
309 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
310 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
311 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
313 fjx0 = _mm256_setzero_ps();
314 fjy0 = _mm256_setzero_ps();
315 fjz0 = _mm256_setzero_ps();
316 fjx1 = _mm256_setzero_ps();
317 fjy1 = _mm256_setzero_ps();
318 fjz1 = _mm256_setzero_ps();
319 fjx2 = _mm256_setzero_ps();
320 fjy2 = _mm256_setzero_ps();
321 fjz2 = _mm256_setzero_ps();
322 fjx3 = _mm256_setzero_ps();
323 fjy3 = _mm256_setzero_ps();
324 fjz3 = _mm256_setzero_ps();
326 /**************************
327 * CALCULATE INTERACTIONS *
328 **************************/
330 /* LENNARD-JONES DISPERSION/REPULSION */
332 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
333 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
334 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
335 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
336 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
338 /* Update potential sum for this i atom from the interaction with this j atom. */
339 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
343 /* Calculate temporary vectorial force */
344 tx = _mm256_mul_ps(fscal,dx00);
345 ty = _mm256_mul_ps(fscal,dy00);
346 tz = _mm256_mul_ps(fscal,dz00);
348 /* Update vectorial force */
349 fix0 = _mm256_add_ps(fix0,tx);
350 fiy0 = _mm256_add_ps(fiy0,ty);
351 fiz0 = _mm256_add_ps(fiz0,tz);
353 fjx0 = _mm256_add_ps(fjx0,tx);
354 fjy0 = _mm256_add_ps(fjy0,ty);
355 fjz0 = _mm256_add_ps(fjz0,tz);
357 /**************************
358 * CALCULATE INTERACTIONS *
359 **************************/
361 /* COULOMB ELECTROSTATICS */
362 velec = _mm256_mul_ps(qq11,rinv11);
363 felec = _mm256_mul_ps(velec,rinvsq11);
365 /* Update potential sum for this i atom from the interaction with this j atom. */
366 velecsum = _mm256_add_ps(velecsum,velec);
370 /* Calculate temporary vectorial force */
371 tx = _mm256_mul_ps(fscal,dx11);
372 ty = _mm256_mul_ps(fscal,dy11);
373 tz = _mm256_mul_ps(fscal,dz11);
375 /* Update vectorial force */
376 fix1 = _mm256_add_ps(fix1,tx);
377 fiy1 = _mm256_add_ps(fiy1,ty);
378 fiz1 = _mm256_add_ps(fiz1,tz);
380 fjx1 = _mm256_add_ps(fjx1,tx);
381 fjy1 = _mm256_add_ps(fjy1,ty);
382 fjz1 = _mm256_add_ps(fjz1,tz);
384 /**************************
385 * CALCULATE INTERACTIONS *
386 **************************/
388 /* COULOMB ELECTROSTATICS */
389 velec = _mm256_mul_ps(qq12,rinv12);
390 felec = _mm256_mul_ps(velec,rinvsq12);
392 /* Update potential sum for this i atom from the interaction with this j atom. */
393 velecsum = _mm256_add_ps(velecsum,velec);
397 /* Calculate temporary vectorial force */
398 tx = _mm256_mul_ps(fscal,dx12);
399 ty = _mm256_mul_ps(fscal,dy12);
400 tz = _mm256_mul_ps(fscal,dz12);
402 /* Update vectorial force */
403 fix1 = _mm256_add_ps(fix1,tx);
404 fiy1 = _mm256_add_ps(fiy1,ty);
405 fiz1 = _mm256_add_ps(fiz1,tz);
407 fjx2 = _mm256_add_ps(fjx2,tx);
408 fjy2 = _mm256_add_ps(fjy2,ty);
409 fjz2 = _mm256_add_ps(fjz2,tz);
411 /**************************
412 * CALCULATE INTERACTIONS *
413 **************************/
415 /* COULOMB ELECTROSTATICS */
416 velec = _mm256_mul_ps(qq13,rinv13);
417 felec = _mm256_mul_ps(velec,rinvsq13);
419 /* Update potential sum for this i atom from the interaction with this j atom. */
420 velecsum = _mm256_add_ps(velecsum,velec);
424 /* Calculate temporary vectorial force */
425 tx = _mm256_mul_ps(fscal,dx13);
426 ty = _mm256_mul_ps(fscal,dy13);
427 tz = _mm256_mul_ps(fscal,dz13);
429 /* Update vectorial force */
430 fix1 = _mm256_add_ps(fix1,tx);
431 fiy1 = _mm256_add_ps(fiy1,ty);
432 fiz1 = _mm256_add_ps(fiz1,tz);
434 fjx3 = _mm256_add_ps(fjx3,tx);
435 fjy3 = _mm256_add_ps(fjy3,ty);
436 fjz3 = _mm256_add_ps(fjz3,tz);
438 /**************************
439 * CALCULATE INTERACTIONS *
440 **************************/
442 /* COULOMB ELECTROSTATICS */
443 velec = _mm256_mul_ps(qq21,rinv21);
444 felec = _mm256_mul_ps(velec,rinvsq21);
446 /* Update potential sum for this i atom from the interaction with this j atom. */
447 velecsum = _mm256_add_ps(velecsum,velec);
451 /* Calculate temporary vectorial force */
452 tx = _mm256_mul_ps(fscal,dx21);
453 ty = _mm256_mul_ps(fscal,dy21);
454 tz = _mm256_mul_ps(fscal,dz21);
456 /* Update vectorial force */
457 fix2 = _mm256_add_ps(fix2,tx);
458 fiy2 = _mm256_add_ps(fiy2,ty);
459 fiz2 = _mm256_add_ps(fiz2,tz);
461 fjx1 = _mm256_add_ps(fjx1,tx);
462 fjy1 = _mm256_add_ps(fjy1,ty);
463 fjz1 = _mm256_add_ps(fjz1,tz);
465 /**************************
466 * CALCULATE INTERACTIONS *
467 **************************/
469 /* COULOMB ELECTROSTATICS */
470 velec = _mm256_mul_ps(qq22,rinv22);
471 felec = _mm256_mul_ps(velec,rinvsq22);
473 /* Update potential sum for this i atom from the interaction with this j atom. */
474 velecsum = _mm256_add_ps(velecsum,velec);
478 /* Calculate temporary vectorial force */
479 tx = _mm256_mul_ps(fscal,dx22);
480 ty = _mm256_mul_ps(fscal,dy22);
481 tz = _mm256_mul_ps(fscal,dz22);
483 /* Update vectorial force */
484 fix2 = _mm256_add_ps(fix2,tx);
485 fiy2 = _mm256_add_ps(fiy2,ty);
486 fiz2 = _mm256_add_ps(fiz2,tz);
488 fjx2 = _mm256_add_ps(fjx2,tx);
489 fjy2 = _mm256_add_ps(fjy2,ty);
490 fjz2 = _mm256_add_ps(fjz2,tz);
492 /**************************
493 * CALCULATE INTERACTIONS *
494 **************************/
496 /* COULOMB ELECTROSTATICS */
497 velec = _mm256_mul_ps(qq23,rinv23);
498 felec = _mm256_mul_ps(velec,rinvsq23);
500 /* Update potential sum for this i atom from the interaction with this j atom. */
501 velecsum = _mm256_add_ps(velecsum,velec);
505 /* Calculate temporary vectorial force */
506 tx = _mm256_mul_ps(fscal,dx23);
507 ty = _mm256_mul_ps(fscal,dy23);
508 tz = _mm256_mul_ps(fscal,dz23);
510 /* Update vectorial force */
511 fix2 = _mm256_add_ps(fix2,tx);
512 fiy2 = _mm256_add_ps(fiy2,ty);
513 fiz2 = _mm256_add_ps(fiz2,tz);
515 fjx3 = _mm256_add_ps(fjx3,tx);
516 fjy3 = _mm256_add_ps(fjy3,ty);
517 fjz3 = _mm256_add_ps(fjz3,tz);
519 /**************************
520 * CALCULATE INTERACTIONS *
521 **************************/
523 /* COULOMB ELECTROSTATICS */
524 velec = _mm256_mul_ps(qq31,rinv31);
525 felec = _mm256_mul_ps(velec,rinvsq31);
527 /* Update potential sum for this i atom from the interaction with this j atom. */
528 velecsum = _mm256_add_ps(velecsum,velec);
532 /* Calculate temporary vectorial force */
533 tx = _mm256_mul_ps(fscal,dx31);
534 ty = _mm256_mul_ps(fscal,dy31);
535 tz = _mm256_mul_ps(fscal,dz31);
537 /* Update vectorial force */
538 fix3 = _mm256_add_ps(fix3,tx);
539 fiy3 = _mm256_add_ps(fiy3,ty);
540 fiz3 = _mm256_add_ps(fiz3,tz);
542 fjx1 = _mm256_add_ps(fjx1,tx);
543 fjy1 = _mm256_add_ps(fjy1,ty);
544 fjz1 = _mm256_add_ps(fjz1,tz);
546 /**************************
547 * CALCULATE INTERACTIONS *
548 **************************/
550 /* COULOMB ELECTROSTATICS */
551 velec = _mm256_mul_ps(qq32,rinv32);
552 felec = _mm256_mul_ps(velec,rinvsq32);
554 /* Update potential sum for this i atom from the interaction with this j atom. */
555 velecsum = _mm256_add_ps(velecsum,velec);
559 /* Calculate temporary vectorial force */
560 tx = _mm256_mul_ps(fscal,dx32);
561 ty = _mm256_mul_ps(fscal,dy32);
562 tz = _mm256_mul_ps(fscal,dz32);
564 /* Update vectorial force */
565 fix3 = _mm256_add_ps(fix3,tx);
566 fiy3 = _mm256_add_ps(fiy3,ty);
567 fiz3 = _mm256_add_ps(fiz3,tz);
569 fjx2 = _mm256_add_ps(fjx2,tx);
570 fjy2 = _mm256_add_ps(fjy2,ty);
571 fjz2 = _mm256_add_ps(fjz2,tz);
573 /**************************
574 * CALCULATE INTERACTIONS *
575 **************************/
577 /* COULOMB ELECTROSTATICS */
578 velec = _mm256_mul_ps(qq33,rinv33);
579 felec = _mm256_mul_ps(velec,rinvsq33);
581 /* Update potential sum for this i atom from the interaction with this j atom. */
582 velecsum = _mm256_add_ps(velecsum,velec);
586 /* Calculate temporary vectorial force */
587 tx = _mm256_mul_ps(fscal,dx33);
588 ty = _mm256_mul_ps(fscal,dy33);
589 tz = _mm256_mul_ps(fscal,dz33);
591 /* Update vectorial force */
592 fix3 = _mm256_add_ps(fix3,tx);
593 fiy3 = _mm256_add_ps(fiy3,ty);
594 fiz3 = _mm256_add_ps(fiz3,tz);
596 fjx3 = _mm256_add_ps(fjx3,tx);
597 fjy3 = _mm256_add_ps(fjy3,ty);
598 fjz3 = _mm256_add_ps(fjz3,tz);
600 fjptrA = f+j_coord_offsetA;
601 fjptrB = f+j_coord_offsetB;
602 fjptrC = f+j_coord_offsetC;
603 fjptrD = f+j_coord_offsetD;
604 fjptrE = f+j_coord_offsetE;
605 fjptrF = f+j_coord_offsetF;
606 fjptrG = f+j_coord_offsetG;
607 fjptrH = f+j_coord_offsetH;
609 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
610 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
611 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
613 /* Inner loop uses 278 flops */
619 /* Get j neighbor index, and coordinate index */
620 jnrlistA = jjnr[jidx];
621 jnrlistB = jjnr[jidx+1];
622 jnrlistC = jjnr[jidx+2];
623 jnrlistD = jjnr[jidx+3];
624 jnrlistE = jjnr[jidx+4];
625 jnrlistF = jjnr[jidx+5];
626 jnrlistG = jjnr[jidx+6];
627 jnrlistH = jjnr[jidx+7];
628 /* Sign of each element will be negative for non-real atoms.
629 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
630 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
632 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
633 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
635 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
636 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
637 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
638 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
639 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
640 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
641 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
642 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
643 j_coord_offsetA = DIM*jnrA;
644 j_coord_offsetB = DIM*jnrB;
645 j_coord_offsetC = DIM*jnrC;
646 j_coord_offsetD = DIM*jnrD;
647 j_coord_offsetE = DIM*jnrE;
648 j_coord_offsetF = DIM*jnrF;
649 j_coord_offsetG = DIM*jnrG;
650 j_coord_offsetH = DIM*jnrH;
652 /* load j atom coordinates */
653 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
654 x+j_coord_offsetC,x+j_coord_offsetD,
655 x+j_coord_offsetE,x+j_coord_offsetF,
656 x+j_coord_offsetG,x+j_coord_offsetH,
657 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
658 &jy2,&jz2,&jx3,&jy3,&jz3);
660 /* Calculate displacement vector */
661 dx00 = _mm256_sub_ps(ix0,jx0);
662 dy00 = _mm256_sub_ps(iy0,jy0);
663 dz00 = _mm256_sub_ps(iz0,jz0);
664 dx11 = _mm256_sub_ps(ix1,jx1);
665 dy11 = _mm256_sub_ps(iy1,jy1);
666 dz11 = _mm256_sub_ps(iz1,jz1);
667 dx12 = _mm256_sub_ps(ix1,jx2);
668 dy12 = _mm256_sub_ps(iy1,jy2);
669 dz12 = _mm256_sub_ps(iz1,jz2);
670 dx13 = _mm256_sub_ps(ix1,jx3);
671 dy13 = _mm256_sub_ps(iy1,jy3);
672 dz13 = _mm256_sub_ps(iz1,jz3);
673 dx21 = _mm256_sub_ps(ix2,jx1);
674 dy21 = _mm256_sub_ps(iy2,jy1);
675 dz21 = _mm256_sub_ps(iz2,jz1);
676 dx22 = _mm256_sub_ps(ix2,jx2);
677 dy22 = _mm256_sub_ps(iy2,jy2);
678 dz22 = _mm256_sub_ps(iz2,jz2);
679 dx23 = _mm256_sub_ps(ix2,jx3);
680 dy23 = _mm256_sub_ps(iy2,jy3);
681 dz23 = _mm256_sub_ps(iz2,jz3);
682 dx31 = _mm256_sub_ps(ix3,jx1);
683 dy31 = _mm256_sub_ps(iy3,jy1);
684 dz31 = _mm256_sub_ps(iz3,jz1);
685 dx32 = _mm256_sub_ps(ix3,jx2);
686 dy32 = _mm256_sub_ps(iy3,jy2);
687 dz32 = _mm256_sub_ps(iz3,jz2);
688 dx33 = _mm256_sub_ps(ix3,jx3);
689 dy33 = _mm256_sub_ps(iy3,jy3);
690 dz33 = _mm256_sub_ps(iz3,jz3);
692 /* Calculate squared distance and things based on it */
693 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
694 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
695 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
696 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
697 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
698 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
699 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
700 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
701 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
702 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
704 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
705 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
706 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
707 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
708 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
709 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
710 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
711 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
712 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
714 rinvsq00 = gmx_mm256_inv_ps(rsq00);
715 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
716 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
717 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
718 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
719 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
720 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
721 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
722 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
723 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
725 fjx0 = _mm256_setzero_ps();
726 fjy0 = _mm256_setzero_ps();
727 fjz0 = _mm256_setzero_ps();
728 fjx1 = _mm256_setzero_ps();
729 fjy1 = _mm256_setzero_ps();
730 fjz1 = _mm256_setzero_ps();
731 fjx2 = _mm256_setzero_ps();
732 fjy2 = _mm256_setzero_ps();
733 fjz2 = _mm256_setzero_ps();
734 fjx3 = _mm256_setzero_ps();
735 fjy3 = _mm256_setzero_ps();
736 fjz3 = _mm256_setzero_ps();
738 /**************************
739 * CALCULATE INTERACTIONS *
740 **************************/
742 /* LENNARD-JONES DISPERSION/REPULSION */
744 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
745 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
746 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
747 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
748 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
750 /* Update potential sum for this i atom from the interaction with this j atom. */
751 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
752 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
756 fscal = _mm256_andnot_ps(dummy_mask,fscal);
758 /* Calculate temporary vectorial force */
759 tx = _mm256_mul_ps(fscal,dx00);
760 ty = _mm256_mul_ps(fscal,dy00);
761 tz = _mm256_mul_ps(fscal,dz00);
763 /* Update vectorial force */
764 fix0 = _mm256_add_ps(fix0,tx);
765 fiy0 = _mm256_add_ps(fiy0,ty);
766 fiz0 = _mm256_add_ps(fiz0,tz);
768 fjx0 = _mm256_add_ps(fjx0,tx);
769 fjy0 = _mm256_add_ps(fjy0,ty);
770 fjz0 = _mm256_add_ps(fjz0,tz);
772 /**************************
773 * CALCULATE INTERACTIONS *
774 **************************/
776 /* COULOMB ELECTROSTATICS */
777 velec = _mm256_mul_ps(qq11,rinv11);
778 felec = _mm256_mul_ps(velec,rinvsq11);
780 /* Update potential sum for this i atom from the interaction with this j atom. */
781 velec = _mm256_andnot_ps(dummy_mask,velec);
782 velecsum = _mm256_add_ps(velecsum,velec);
786 fscal = _mm256_andnot_ps(dummy_mask,fscal);
788 /* Calculate temporary vectorial force */
789 tx = _mm256_mul_ps(fscal,dx11);
790 ty = _mm256_mul_ps(fscal,dy11);
791 tz = _mm256_mul_ps(fscal,dz11);
793 /* Update vectorial force */
794 fix1 = _mm256_add_ps(fix1,tx);
795 fiy1 = _mm256_add_ps(fiy1,ty);
796 fiz1 = _mm256_add_ps(fiz1,tz);
798 fjx1 = _mm256_add_ps(fjx1,tx);
799 fjy1 = _mm256_add_ps(fjy1,ty);
800 fjz1 = _mm256_add_ps(fjz1,tz);
802 /**************************
803 * CALCULATE INTERACTIONS *
804 **************************/
806 /* COULOMB ELECTROSTATICS */
807 velec = _mm256_mul_ps(qq12,rinv12);
808 felec = _mm256_mul_ps(velec,rinvsq12);
810 /* Update potential sum for this i atom from the interaction with this j atom. */
811 velec = _mm256_andnot_ps(dummy_mask,velec);
812 velecsum = _mm256_add_ps(velecsum,velec);
816 fscal = _mm256_andnot_ps(dummy_mask,fscal);
818 /* Calculate temporary vectorial force */
819 tx = _mm256_mul_ps(fscal,dx12);
820 ty = _mm256_mul_ps(fscal,dy12);
821 tz = _mm256_mul_ps(fscal,dz12);
823 /* Update vectorial force */
824 fix1 = _mm256_add_ps(fix1,tx);
825 fiy1 = _mm256_add_ps(fiy1,ty);
826 fiz1 = _mm256_add_ps(fiz1,tz);
828 fjx2 = _mm256_add_ps(fjx2,tx);
829 fjy2 = _mm256_add_ps(fjy2,ty);
830 fjz2 = _mm256_add_ps(fjz2,tz);
832 /**************************
833 * CALCULATE INTERACTIONS *
834 **************************/
836 /* COULOMB ELECTROSTATICS */
837 velec = _mm256_mul_ps(qq13,rinv13);
838 felec = _mm256_mul_ps(velec,rinvsq13);
840 /* Update potential sum for this i atom from the interaction with this j atom. */
841 velec = _mm256_andnot_ps(dummy_mask,velec);
842 velecsum = _mm256_add_ps(velecsum,velec);
846 fscal = _mm256_andnot_ps(dummy_mask,fscal);
848 /* Calculate temporary vectorial force */
849 tx = _mm256_mul_ps(fscal,dx13);
850 ty = _mm256_mul_ps(fscal,dy13);
851 tz = _mm256_mul_ps(fscal,dz13);
853 /* Update vectorial force */
854 fix1 = _mm256_add_ps(fix1,tx);
855 fiy1 = _mm256_add_ps(fiy1,ty);
856 fiz1 = _mm256_add_ps(fiz1,tz);
858 fjx3 = _mm256_add_ps(fjx3,tx);
859 fjy3 = _mm256_add_ps(fjy3,ty);
860 fjz3 = _mm256_add_ps(fjz3,tz);
862 /**************************
863 * CALCULATE INTERACTIONS *
864 **************************/
866 /* COULOMB ELECTROSTATICS */
867 velec = _mm256_mul_ps(qq21,rinv21);
868 felec = _mm256_mul_ps(velec,rinvsq21);
870 /* Update potential sum for this i atom from the interaction with this j atom. */
871 velec = _mm256_andnot_ps(dummy_mask,velec);
872 velecsum = _mm256_add_ps(velecsum,velec);
876 fscal = _mm256_andnot_ps(dummy_mask,fscal);
878 /* Calculate temporary vectorial force */
879 tx = _mm256_mul_ps(fscal,dx21);
880 ty = _mm256_mul_ps(fscal,dy21);
881 tz = _mm256_mul_ps(fscal,dz21);
883 /* Update vectorial force */
884 fix2 = _mm256_add_ps(fix2,tx);
885 fiy2 = _mm256_add_ps(fiy2,ty);
886 fiz2 = _mm256_add_ps(fiz2,tz);
888 fjx1 = _mm256_add_ps(fjx1,tx);
889 fjy1 = _mm256_add_ps(fjy1,ty);
890 fjz1 = _mm256_add_ps(fjz1,tz);
892 /**************************
893 * CALCULATE INTERACTIONS *
894 **************************/
896 /* COULOMB ELECTROSTATICS */
897 velec = _mm256_mul_ps(qq22,rinv22);
898 felec = _mm256_mul_ps(velec,rinvsq22);
900 /* Update potential sum for this i atom from the interaction with this j atom. */
901 velec = _mm256_andnot_ps(dummy_mask,velec);
902 velecsum = _mm256_add_ps(velecsum,velec);
906 fscal = _mm256_andnot_ps(dummy_mask,fscal);
908 /* Calculate temporary vectorial force */
909 tx = _mm256_mul_ps(fscal,dx22);
910 ty = _mm256_mul_ps(fscal,dy22);
911 tz = _mm256_mul_ps(fscal,dz22);
913 /* Update vectorial force */
914 fix2 = _mm256_add_ps(fix2,tx);
915 fiy2 = _mm256_add_ps(fiy2,ty);
916 fiz2 = _mm256_add_ps(fiz2,tz);
918 fjx2 = _mm256_add_ps(fjx2,tx);
919 fjy2 = _mm256_add_ps(fjy2,ty);
920 fjz2 = _mm256_add_ps(fjz2,tz);
922 /**************************
923 * CALCULATE INTERACTIONS *
924 **************************/
926 /* COULOMB ELECTROSTATICS */
927 velec = _mm256_mul_ps(qq23,rinv23);
928 felec = _mm256_mul_ps(velec,rinvsq23);
930 /* Update potential sum for this i atom from the interaction with this j atom. */
931 velec = _mm256_andnot_ps(dummy_mask,velec);
932 velecsum = _mm256_add_ps(velecsum,velec);
936 fscal = _mm256_andnot_ps(dummy_mask,fscal);
938 /* Calculate temporary vectorial force */
939 tx = _mm256_mul_ps(fscal,dx23);
940 ty = _mm256_mul_ps(fscal,dy23);
941 tz = _mm256_mul_ps(fscal,dz23);
943 /* Update vectorial force */
944 fix2 = _mm256_add_ps(fix2,tx);
945 fiy2 = _mm256_add_ps(fiy2,ty);
946 fiz2 = _mm256_add_ps(fiz2,tz);
948 fjx3 = _mm256_add_ps(fjx3,tx);
949 fjy3 = _mm256_add_ps(fjy3,ty);
950 fjz3 = _mm256_add_ps(fjz3,tz);
952 /**************************
953 * CALCULATE INTERACTIONS *
954 **************************/
956 /* COULOMB ELECTROSTATICS */
957 velec = _mm256_mul_ps(qq31,rinv31);
958 felec = _mm256_mul_ps(velec,rinvsq31);
960 /* Update potential sum for this i atom from the interaction with this j atom. */
961 velec = _mm256_andnot_ps(dummy_mask,velec);
962 velecsum = _mm256_add_ps(velecsum,velec);
966 fscal = _mm256_andnot_ps(dummy_mask,fscal);
968 /* Calculate temporary vectorial force */
969 tx = _mm256_mul_ps(fscal,dx31);
970 ty = _mm256_mul_ps(fscal,dy31);
971 tz = _mm256_mul_ps(fscal,dz31);
973 /* Update vectorial force */
974 fix3 = _mm256_add_ps(fix3,tx);
975 fiy3 = _mm256_add_ps(fiy3,ty);
976 fiz3 = _mm256_add_ps(fiz3,tz);
978 fjx1 = _mm256_add_ps(fjx1,tx);
979 fjy1 = _mm256_add_ps(fjy1,ty);
980 fjz1 = _mm256_add_ps(fjz1,tz);
982 /**************************
983 * CALCULATE INTERACTIONS *
984 **************************/
986 /* COULOMB ELECTROSTATICS */
987 velec = _mm256_mul_ps(qq32,rinv32);
988 felec = _mm256_mul_ps(velec,rinvsq32);
990 /* Update potential sum for this i atom from the interaction with this j atom. */
991 velec = _mm256_andnot_ps(dummy_mask,velec);
992 velecsum = _mm256_add_ps(velecsum,velec);
996 fscal = _mm256_andnot_ps(dummy_mask,fscal);
998 /* Calculate temporary vectorial force */
999 tx = _mm256_mul_ps(fscal,dx32);
1000 ty = _mm256_mul_ps(fscal,dy32);
1001 tz = _mm256_mul_ps(fscal,dz32);
1003 /* Update vectorial force */
1004 fix3 = _mm256_add_ps(fix3,tx);
1005 fiy3 = _mm256_add_ps(fiy3,ty);
1006 fiz3 = _mm256_add_ps(fiz3,tz);
1008 fjx2 = _mm256_add_ps(fjx2,tx);
1009 fjy2 = _mm256_add_ps(fjy2,ty);
1010 fjz2 = _mm256_add_ps(fjz2,tz);
1012 /**************************
1013 * CALCULATE INTERACTIONS *
1014 **************************/
1016 /* COULOMB ELECTROSTATICS */
1017 velec = _mm256_mul_ps(qq33,rinv33);
1018 felec = _mm256_mul_ps(velec,rinvsq33);
1020 /* Update potential sum for this i atom from the interaction with this j atom. */
1021 velec = _mm256_andnot_ps(dummy_mask,velec);
1022 velecsum = _mm256_add_ps(velecsum,velec);
1026 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1028 /* Calculate temporary vectorial force */
1029 tx = _mm256_mul_ps(fscal,dx33);
1030 ty = _mm256_mul_ps(fscal,dy33);
1031 tz = _mm256_mul_ps(fscal,dz33);
1033 /* Update vectorial force */
1034 fix3 = _mm256_add_ps(fix3,tx);
1035 fiy3 = _mm256_add_ps(fiy3,ty);
1036 fiz3 = _mm256_add_ps(fiz3,tz);
1038 fjx3 = _mm256_add_ps(fjx3,tx);
1039 fjy3 = _mm256_add_ps(fjy3,ty);
1040 fjz3 = _mm256_add_ps(fjz3,tz);
1042 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1043 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1044 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1045 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1046 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1047 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1048 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1049 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1051 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1052 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1053 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1055 /* Inner loop uses 278 flops */
1058 /* End of innermost loop */
1060 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1061 f+i_coord_offset,fshift+i_shift_offset);
1064 /* Update potential energies */
1065 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1066 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1068 /* Increment number of inner iterations */
1069 inneriter += j_index_end - j_index_start;
1071 /* Outer loop uses 26 flops */
1074 /* Increment number of outer iterations */
1077 /* Update outer/inner flops */
1079 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*278);
1082 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_avx_256_single
1083 * Electrostatics interaction: Coulomb
1084 * VdW interaction: LennardJones
1085 * Geometry: Water4-Water4
1086 * Calculate force/pot: Force
1089 nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_avx_256_single
1090 (t_nblist * gmx_restrict nlist,
1091 rvec * gmx_restrict xx,
1092 rvec * gmx_restrict ff,
1093 t_forcerec * gmx_restrict fr,
1094 t_mdatoms * gmx_restrict mdatoms,
1095 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1096 t_nrnb * gmx_restrict nrnb)
1098 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1099 * just 0 for non-waters.
1100 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1101 * jnr indices corresponding to data put in the four positions in the SIMD register.
1103 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1104 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1105 int jnrA,jnrB,jnrC,jnrD;
1106 int jnrE,jnrF,jnrG,jnrH;
1107 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1108 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1109 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1110 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1111 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1112 real rcutoff_scalar;
1113 real *shiftvec,*fshift,*x,*f;
1114 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1115 real scratch[4*DIM];
1116 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1117 real * vdwioffsetptr0;
1118 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1119 real * vdwioffsetptr1;
1120 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1121 real * vdwioffsetptr2;
1122 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1123 real * vdwioffsetptr3;
1124 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1125 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
1126 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1127 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1128 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1129 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1130 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1131 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
1132 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1133 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1134 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1135 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1136 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1137 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1138 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1139 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1140 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1141 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1142 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1143 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
1146 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1149 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
1150 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
1151 __m256 dummy_mask,cutoff_mask;
1152 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1153 __m256 one = _mm256_set1_ps(1.0);
1154 __m256 two = _mm256_set1_ps(2.0);
1160 jindex = nlist->jindex;
1162 shiftidx = nlist->shift;
1164 shiftvec = fr->shift_vec[0];
1165 fshift = fr->fshift[0];
1166 facel = _mm256_set1_ps(fr->epsfac);
1167 charge = mdatoms->chargeA;
1168 nvdwtype = fr->ntype;
1169 vdwparam = fr->nbfp;
1170 vdwtype = mdatoms->typeA;
1172 /* Setup water-specific parameters */
1173 inr = nlist->iinr[0];
1174 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1175 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1176 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
1177 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1179 jq1 = _mm256_set1_ps(charge[inr+1]);
1180 jq2 = _mm256_set1_ps(charge[inr+2]);
1181 jq3 = _mm256_set1_ps(charge[inr+3]);
1182 vdwjidx0A = 2*vdwtype[inr+0];
1183 c6_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
1184 c12_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
1185 qq11 = _mm256_mul_ps(iq1,jq1);
1186 qq12 = _mm256_mul_ps(iq1,jq2);
1187 qq13 = _mm256_mul_ps(iq1,jq3);
1188 qq21 = _mm256_mul_ps(iq2,jq1);
1189 qq22 = _mm256_mul_ps(iq2,jq2);
1190 qq23 = _mm256_mul_ps(iq2,jq3);
1191 qq31 = _mm256_mul_ps(iq3,jq1);
1192 qq32 = _mm256_mul_ps(iq3,jq2);
1193 qq33 = _mm256_mul_ps(iq3,jq3);
1195 /* Avoid stupid compiler warnings */
1196 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1197 j_coord_offsetA = 0;
1198 j_coord_offsetB = 0;
1199 j_coord_offsetC = 0;
1200 j_coord_offsetD = 0;
1201 j_coord_offsetE = 0;
1202 j_coord_offsetF = 0;
1203 j_coord_offsetG = 0;
1204 j_coord_offsetH = 0;
1209 for(iidx=0;iidx<4*DIM;iidx++)
1211 scratch[iidx] = 0.0;
1214 /* Start outer loop over neighborlists */
1215 for(iidx=0; iidx<nri; iidx++)
1217 /* Load shift vector for this list */
1218 i_shift_offset = DIM*shiftidx[iidx];
1220 /* Load limits for loop over neighbors */
1221 j_index_start = jindex[iidx];
1222 j_index_end = jindex[iidx+1];
1224 /* Get outer coordinate index */
1226 i_coord_offset = DIM*inr;
1228 /* Load i particle coords and add shift vector */
1229 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1230 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1232 fix0 = _mm256_setzero_ps();
1233 fiy0 = _mm256_setzero_ps();
1234 fiz0 = _mm256_setzero_ps();
1235 fix1 = _mm256_setzero_ps();
1236 fiy1 = _mm256_setzero_ps();
1237 fiz1 = _mm256_setzero_ps();
1238 fix2 = _mm256_setzero_ps();
1239 fiy2 = _mm256_setzero_ps();
1240 fiz2 = _mm256_setzero_ps();
1241 fix3 = _mm256_setzero_ps();
1242 fiy3 = _mm256_setzero_ps();
1243 fiz3 = _mm256_setzero_ps();
1245 /* Start inner kernel loop */
1246 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1249 /* Get j neighbor index, and coordinate index */
1251 jnrB = jjnr[jidx+1];
1252 jnrC = jjnr[jidx+2];
1253 jnrD = jjnr[jidx+3];
1254 jnrE = jjnr[jidx+4];
1255 jnrF = jjnr[jidx+5];
1256 jnrG = jjnr[jidx+6];
1257 jnrH = jjnr[jidx+7];
1258 j_coord_offsetA = DIM*jnrA;
1259 j_coord_offsetB = DIM*jnrB;
1260 j_coord_offsetC = DIM*jnrC;
1261 j_coord_offsetD = DIM*jnrD;
1262 j_coord_offsetE = DIM*jnrE;
1263 j_coord_offsetF = DIM*jnrF;
1264 j_coord_offsetG = DIM*jnrG;
1265 j_coord_offsetH = DIM*jnrH;
1267 /* load j atom coordinates */
1268 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1269 x+j_coord_offsetC,x+j_coord_offsetD,
1270 x+j_coord_offsetE,x+j_coord_offsetF,
1271 x+j_coord_offsetG,x+j_coord_offsetH,
1272 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1273 &jy2,&jz2,&jx3,&jy3,&jz3);
1275 /* Calculate displacement vector */
1276 dx00 = _mm256_sub_ps(ix0,jx0);
1277 dy00 = _mm256_sub_ps(iy0,jy0);
1278 dz00 = _mm256_sub_ps(iz0,jz0);
1279 dx11 = _mm256_sub_ps(ix1,jx1);
1280 dy11 = _mm256_sub_ps(iy1,jy1);
1281 dz11 = _mm256_sub_ps(iz1,jz1);
1282 dx12 = _mm256_sub_ps(ix1,jx2);
1283 dy12 = _mm256_sub_ps(iy1,jy2);
1284 dz12 = _mm256_sub_ps(iz1,jz2);
1285 dx13 = _mm256_sub_ps(ix1,jx3);
1286 dy13 = _mm256_sub_ps(iy1,jy3);
1287 dz13 = _mm256_sub_ps(iz1,jz3);
1288 dx21 = _mm256_sub_ps(ix2,jx1);
1289 dy21 = _mm256_sub_ps(iy2,jy1);
1290 dz21 = _mm256_sub_ps(iz2,jz1);
1291 dx22 = _mm256_sub_ps(ix2,jx2);
1292 dy22 = _mm256_sub_ps(iy2,jy2);
1293 dz22 = _mm256_sub_ps(iz2,jz2);
1294 dx23 = _mm256_sub_ps(ix2,jx3);
1295 dy23 = _mm256_sub_ps(iy2,jy3);
1296 dz23 = _mm256_sub_ps(iz2,jz3);
1297 dx31 = _mm256_sub_ps(ix3,jx1);
1298 dy31 = _mm256_sub_ps(iy3,jy1);
1299 dz31 = _mm256_sub_ps(iz3,jz1);
1300 dx32 = _mm256_sub_ps(ix3,jx2);
1301 dy32 = _mm256_sub_ps(iy3,jy2);
1302 dz32 = _mm256_sub_ps(iz3,jz2);
1303 dx33 = _mm256_sub_ps(ix3,jx3);
1304 dy33 = _mm256_sub_ps(iy3,jy3);
1305 dz33 = _mm256_sub_ps(iz3,jz3);
1307 /* Calculate squared distance and things based on it */
1308 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1309 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1310 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1311 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1312 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1313 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1314 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1315 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1316 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1317 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1319 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1320 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1321 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
1322 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1323 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1324 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
1325 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
1326 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
1327 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
1329 rinvsq00 = gmx_mm256_inv_ps(rsq00);
1330 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1331 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1332 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
1333 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1334 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1335 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
1336 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
1337 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
1338 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
1340 fjx0 = _mm256_setzero_ps();
1341 fjy0 = _mm256_setzero_ps();
1342 fjz0 = _mm256_setzero_ps();
1343 fjx1 = _mm256_setzero_ps();
1344 fjy1 = _mm256_setzero_ps();
1345 fjz1 = _mm256_setzero_ps();
1346 fjx2 = _mm256_setzero_ps();
1347 fjy2 = _mm256_setzero_ps();
1348 fjz2 = _mm256_setzero_ps();
1349 fjx3 = _mm256_setzero_ps();
1350 fjy3 = _mm256_setzero_ps();
1351 fjz3 = _mm256_setzero_ps();
1353 /**************************
1354 * CALCULATE INTERACTIONS *
1355 **************************/
1357 /* LENNARD-JONES DISPERSION/REPULSION */
1359 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1360 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1364 /* Calculate temporary vectorial force */
1365 tx = _mm256_mul_ps(fscal,dx00);
1366 ty = _mm256_mul_ps(fscal,dy00);
1367 tz = _mm256_mul_ps(fscal,dz00);
1369 /* Update vectorial force */
1370 fix0 = _mm256_add_ps(fix0,tx);
1371 fiy0 = _mm256_add_ps(fiy0,ty);
1372 fiz0 = _mm256_add_ps(fiz0,tz);
1374 fjx0 = _mm256_add_ps(fjx0,tx);
1375 fjy0 = _mm256_add_ps(fjy0,ty);
1376 fjz0 = _mm256_add_ps(fjz0,tz);
1378 /**************************
1379 * CALCULATE INTERACTIONS *
1380 **************************/
1382 /* COULOMB ELECTROSTATICS */
1383 velec = _mm256_mul_ps(qq11,rinv11);
1384 felec = _mm256_mul_ps(velec,rinvsq11);
1388 /* Calculate temporary vectorial force */
1389 tx = _mm256_mul_ps(fscal,dx11);
1390 ty = _mm256_mul_ps(fscal,dy11);
1391 tz = _mm256_mul_ps(fscal,dz11);
1393 /* Update vectorial force */
1394 fix1 = _mm256_add_ps(fix1,tx);
1395 fiy1 = _mm256_add_ps(fiy1,ty);
1396 fiz1 = _mm256_add_ps(fiz1,tz);
1398 fjx1 = _mm256_add_ps(fjx1,tx);
1399 fjy1 = _mm256_add_ps(fjy1,ty);
1400 fjz1 = _mm256_add_ps(fjz1,tz);
1402 /**************************
1403 * CALCULATE INTERACTIONS *
1404 **************************/
1406 /* COULOMB ELECTROSTATICS */
1407 velec = _mm256_mul_ps(qq12,rinv12);
1408 felec = _mm256_mul_ps(velec,rinvsq12);
1412 /* Calculate temporary vectorial force */
1413 tx = _mm256_mul_ps(fscal,dx12);
1414 ty = _mm256_mul_ps(fscal,dy12);
1415 tz = _mm256_mul_ps(fscal,dz12);
1417 /* Update vectorial force */
1418 fix1 = _mm256_add_ps(fix1,tx);
1419 fiy1 = _mm256_add_ps(fiy1,ty);
1420 fiz1 = _mm256_add_ps(fiz1,tz);
1422 fjx2 = _mm256_add_ps(fjx2,tx);
1423 fjy2 = _mm256_add_ps(fjy2,ty);
1424 fjz2 = _mm256_add_ps(fjz2,tz);
1426 /**************************
1427 * CALCULATE INTERACTIONS *
1428 **************************/
1430 /* COULOMB ELECTROSTATICS */
1431 velec = _mm256_mul_ps(qq13,rinv13);
1432 felec = _mm256_mul_ps(velec,rinvsq13);
1436 /* Calculate temporary vectorial force */
1437 tx = _mm256_mul_ps(fscal,dx13);
1438 ty = _mm256_mul_ps(fscal,dy13);
1439 tz = _mm256_mul_ps(fscal,dz13);
1441 /* Update vectorial force */
1442 fix1 = _mm256_add_ps(fix1,tx);
1443 fiy1 = _mm256_add_ps(fiy1,ty);
1444 fiz1 = _mm256_add_ps(fiz1,tz);
1446 fjx3 = _mm256_add_ps(fjx3,tx);
1447 fjy3 = _mm256_add_ps(fjy3,ty);
1448 fjz3 = _mm256_add_ps(fjz3,tz);
1450 /**************************
1451 * CALCULATE INTERACTIONS *
1452 **************************/
1454 /* COULOMB ELECTROSTATICS */
1455 velec = _mm256_mul_ps(qq21,rinv21);
1456 felec = _mm256_mul_ps(velec,rinvsq21);
1460 /* Calculate temporary vectorial force */
1461 tx = _mm256_mul_ps(fscal,dx21);
1462 ty = _mm256_mul_ps(fscal,dy21);
1463 tz = _mm256_mul_ps(fscal,dz21);
1465 /* Update vectorial force */
1466 fix2 = _mm256_add_ps(fix2,tx);
1467 fiy2 = _mm256_add_ps(fiy2,ty);
1468 fiz2 = _mm256_add_ps(fiz2,tz);
1470 fjx1 = _mm256_add_ps(fjx1,tx);
1471 fjy1 = _mm256_add_ps(fjy1,ty);
1472 fjz1 = _mm256_add_ps(fjz1,tz);
1474 /**************************
1475 * CALCULATE INTERACTIONS *
1476 **************************/
1478 /* COULOMB ELECTROSTATICS */
1479 velec = _mm256_mul_ps(qq22,rinv22);
1480 felec = _mm256_mul_ps(velec,rinvsq22);
1484 /* Calculate temporary vectorial force */
1485 tx = _mm256_mul_ps(fscal,dx22);
1486 ty = _mm256_mul_ps(fscal,dy22);
1487 tz = _mm256_mul_ps(fscal,dz22);
1489 /* Update vectorial force */
1490 fix2 = _mm256_add_ps(fix2,tx);
1491 fiy2 = _mm256_add_ps(fiy2,ty);
1492 fiz2 = _mm256_add_ps(fiz2,tz);
1494 fjx2 = _mm256_add_ps(fjx2,tx);
1495 fjy2 = _mm256_add_ps(fjy2,ty);
1496 fjz2 = _mm256_add_ps(fjz2,tz);
1498 /**************************
1499 * CALCULATE INTERACTIONS *
1500 **************************/
1502 /* COULOMB ELECTROSTATICS */
1503 velec = _mm256_mul_ps(qq23,rinv23);
1504 felec = _mm256_mul_ps(velec,rinvsq23);
1508 /* Calculate temporary vectorial force */
1509 tx = _mm256_mul_ps(fscal,dx23);
1510 ty = _mm256_mul_ps(fscal,dy23);
1511 tz = _mm256_mul_ps(fscal,dz23);
1513 /* Update vectorial force */
1514 fix2 = _mm256_add_ps(fix2,tx);
1515 fiy2 = _mm256_add_ps(fiy2,ty);
1516 fiz2 = _mm256_add_ps(fiz2,tz);
1518 fjx3 = _mm256_add_ps(fjx3,tx);
1519 fjy3 = _mm256_add_ps(fjy3,ty);
1520 fjz3 = _mm256_add_ps(fjz3,tz);
1522 /**************************
1523 * CALCULATE INTERACTIONS *
1524 **************************/
1526 /* COULOMB ELECTROSTATICS */
1527 velec = _mm256_mul_ps(qq31,rinv31);
1528 felec = _mm256_mul_ps(velec,rinvsq31);
1532 /* Calculate temporary vectorial force */
1533 tx = _mm256_mul_ps(fscal,dx31);
1534 ty = _mm256_mul_ps(fscal,dy31);
1535 tz = _mm256_mul_ps(fscal,dz31);
1537 /* Update vectorial force */
1538 fix3 = _mm256_add_ps(fix3,tx);
1539 fiy3 = _mm256_add_ps(fiy3,ty);
1540 fiz3 = _mm256_add_ps(fiz3,tz);
1542 fjx1 = _mm256_add_ps(fjx1,tx);
1543 fjy1 = _mm256_add_ps(fjy1,ty);
1544 fjz1 = _mm256_add_ps(fjz1,tz);
1546 /**************************
1547 * CALCULATE INTERACTIONS *
1548 **************************/
1550 /* COULOMB ELECTROSTATICS */
1551 velec = _mm256_mul_ps(qq32,rinv32);
1552 felec = _mm256_mul_ps(velec,rinvsq32);
1556 /* Calculate temporary vectorial force */
1557 tx = _mm256_mul_ps(fscal,dx32);
1558 ty = _mm256_mul_ps(fscal,dy32);
1559 tz = _mm256_mul_ps(fscal,dz32);
1561 /* Update vectorial force */
1562 fix3 = _mm256_add_ps(fix3,tx);
1563 fiy3 = _mm256_add_ps(fiy3,ty);
1564 fiz3 = _mm256_add_ps(fiz3,tz);
1566 fjx2 = _mm256_add_ps(fjx2,tx);
1567 fjy2 = _mm256_add_ps(fjy2,ty);
1568 fjz2 = _mm256_add_ps(fjz2,tz);
1570 /**************************
1571 * CALCULATE INTERACTIONS *
1572 **************************/
1574 /* COULOMB ELECTROSTATICS */
1575 velec = _mm256_mul_ps(qq33,rinv33);
1576 felec = _mm256_mul_ps(velec,rinvsq33);
1580 /* Calculate temporary vectorial force */
1581 tx = _mm256_mul_ps(fscal,dx33);
1582 ty = _mm256_mul_ps(fscal,dy33);
1583 tz = _mm256_mul_ps(fscal,dz33);
1585 /* Update vectorial force */
1586 fix3 = _mm256_add_ps(fix3,tx);
1587 fiy3 = _mm256_add_ps(fiy3,ty);
1588 fiz3 = _mm256_add_ps(fiz3,tz);
1590 fjx3 = _mm256_add_ps(fjx3,tx);
1591 fjy3 = _mm256_add_ps(fjy3,ty);
1592 fjz3 = _mm256_add_ps(fjz3,tz);
1594 fjptrA = f+j_coord_offsetA;
1595 fjptrB = f+j_coord_offsetB;
1596 fjptrC = f+j_coord_offsetC;
1597 fjptrD = f+j_coord_offsetD;
1598 fjptrE = f+j_coord_offsetE;
1599 fjptrF = f+j_coord_offsetF;
1600 fjptrG = f+j_coord_offsetG;
1601 fjptrH = f+j_coord_offsetH;
1603 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1604 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1605 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1607 /* Inner loop uses 264 flops */
1610 if(jidx<j_index_end)
1613 /* Get j neighbor index, and coordinate index */
1614 jnrlistA = jjnr[jidx];
1615 jnrlistB = jjnr[jidx+1];
1616 jnrlistC = jjnr[jidx+2];
1617 jnrlistD = jjnr[jidx+3];
1618 jnrlistE = jjnr[jidx+4];
1619 jnrlistF = jjnr[jidx+5];
1620 jnrlistG = jjnr[jidx+6];
1621 jnrlistH = jjnr[jidx+7];
1622 /* Sign of each element will be negative for non-real atoms.
1623 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1624 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1626 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1627 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1629 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1630 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1631 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1632 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1633 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1634 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1635 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1636 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1637 j_coord_offsetA = DIM*jnrA;
1638 j_coord_offsetB = DIM*jnrB;
1639 j_coord_offsetC = DIM*jnrC;
1640 j_coord_offsetD = DIM*jnrD;
1641 j_coord_offsetE = DIM*jnrE;
1642 j_coord_offsetF = DIM*jnrF;
1643 j_coord_offsetG = DIM*jnrG;
1644 j_coord_offsetH = DIM*jnrH;
1646 /* load j atom coordinates */
1647 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1648 x+j_coord_offsetC,x+j_coord_offsetD,
1649 x+j_coord_offsetE,x+j_coord_offsetF,
1650 x+j_coord_offsetG,x+j_coord_offsetH,
1651 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1652 &jy2,&jz2,&jx3,&jy3,&jz3);
1654 /* Calculate displacement vector */
1655 dx00 = _mm256_sub_ps(ix0,jx0);
1656 dy00 = _mm256_sub_ps(iy0,jy0);
1657 dz00 = _mm256_sub_ps(iz0,jz0);
1658 dx11 = _mm256_sub_ps(ix1,jx1);
1659 dy11 = _mm256_sub_ps(iy1,jy1);
1660 dz11 = _mm256_sub_ps(iz1,jz1);
1661 dx12 = _mm256_sub_ps(ix1,jx2);
1662 dy12 = _mm256_sub_ps(iy1,jy2);
1663 dz12 = _mm256_sub_ps(iz1,jz2);
1664 dx13 = _mm256_sub_ps(ix1,jx3);
1665 dy13 = _mm256_sub_ps(iy1,jy3);
1666 dz13 = _mm256_sub_ps(iz1,jz3);
1667 dx21 = _mm256_sub_ps(ix2,jx1);
1668 dy21 = _mm256_sub_ps(iy2,jy1);
1669 dz21 = _mm256_sub_ps(iz2,jz1);
1670 dx22 = _mm256_sub_ps(ix2,jx2);
1671 dy22 = _mm256_sub_ps(iy2,jy2);
1672 dz22 = _mm256_sub_ps(iz2,jz2);
1673 dx23 = _mm256_sub_ps(ix2,jx3);
1674 dy23 = _mm256_sub_ps(iy2,jy3);
1675 dz23 = _mm256_sub_ps(iz2,jz3);
1676 dx31 = _mm256_sub_ps(ix3,jx1);
1677 dy31 = _mm256_sub_ps(iy3,jy1);
1678 dz31 = _mm256_sub_ps(iz3,jz1);
1679 dx32 = _mm256_sub_ps(ix3,jx2);
1680 dy32 = _mm256_sub_ps(iy3,jy2);
1681 dz32 = _mm256_sub_ps(iz3,jz2);
1682 dx33 = _mm256_sub_ps(ix3,jx3);
1683 dy33 = _mm256_sub_ps(iy3,jy3);
1684 dz33 = _mm256_sub_ps(iz3,jz3);
1686 /* Calculate squared distance and things based on it */
1687 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1688 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1689 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1690 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1691 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1692 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1693 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1694 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1695 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1696 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1698 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1699 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1700 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
1701 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1702 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1703 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
1704 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
1705 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
1706 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
1708 rinvsq00 = gmx_mm256_inv_ps(rsq00);
1709 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1710 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1711 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
1712 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1713 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1714 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
1715 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
1716 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
1717 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
1719 fjx0 = _mm256_setzero_ps();
1720 fjy0 = _mm256_setzero_ps();
1721 fjz0 = _mm256_setzero_ps();
1722 fjx1 = _mm256_setzero_ps();
1723 fjy1 = _mm256_setzero_ps();
1724 fjz1 = _mm256_setzero_ps();
1725 fjx2 = _mm256_setzero_ps();
1726 fjy2 = _mm256_setzero_ps();
1727 fjz2 = _mm256_setzero_ps();
1728 fjx3 = _mm256_setzero_ps();
1729 fjy3 = _mm256_setzero_ps();
1730 fjz3 = _mm256_setzero_ps();
1732 /**************************
1733 * CALCULATE INTERACTIONS *
1734 **************************/
1736 /* LENNARD-JONES DISPERSION/REPULSION */
1738 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1739 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1743 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1745 /* Calculate temporary vectorial force */
1746 tx = _mm256_mul_ps(fscal,dx00);
1747 ty = _mm256_mul_ps(fscal,dy00);
1748 tz = _mm256_mul_ps(fscal,dz00);
1750 /* Update vectorial force */
1751 fix0 = _mm256_add_ps(fix0,tx);
1752 fiy0 = _mm256_add_ps(fiy0,ty);
1753 fiz0 = _mm256_add_ps(fiz0,tz);
1755 fjx0 = _mm256_add_ps(fjx0,tx);
1756 fjy0 = _mm256_add_ps(fjy0,ty);
1757 fjz0 = _mm256_add_ps(fjz0,tz);
1759 /**************************
1760 * CALCULATE INTERACTIONS *
1761 **************************/
1763 /* COULOMB ELECTROSTATICS */
1764 velec = _mm256_mul_ps(qq11,rinv11);
1765 felec = _mm256_mul_ps(velec,rinvsq11);
1769 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1771 /* Calculate temporary vectorial force */
1772 tx = _mm256_mul_ps(fscal,dx11);
1773 ty = _mm256_mul_ps(fscal,dy11);
1774 tz = _mm256_mul_ps(fscal,dz11);
1776 /* Update vectorial force */
1777 fix1 = _mm256_add_ps(fix1,tx);
1778 fiy1 = _mm256_add_ps(fiy1,ty);
1779 fiz1 = _mm256_add_ps(fiz1,tz);
1781 fjx1 = _mm256_add_ps(fjx1,tx);
1782 fjy1 = _mm256_add_ps(fjy1,ty);
1783 fjz1 = _mm256_add_ps(fjz1,tz);
1785 /**************************
1786 * CALCULATE INTERACTIONS *
1787 **************************/
1789 /* COULOMB ELECTROSTATICS */
1790 velec = _mm256_mul_ps(qq12,rinv12);
1791 felec = _mm256_mul_ps(velec,rinvsq12);
1795 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1797 /* Calculate temporary vectorial force */
1798 tx = _mm256_mul_ps(fscal,dx12);
1799 ty = _mm256_mul_ps(fscal,dy12);
1800 tz = _mm256_mul_ps(fscal,dz12);
1802 /* Update vectorial force */
1803 fix1 = _mm256_add_ps(fix1,tx);
1804 fiy1 = _mm256_add_ps(fiy1,ty);
1805 fiz1 = _mm256_add_ps(fiz1,tz);
1807 fjx2 = _mm256_add_ps(fjx2,tx);
1808 fjy2 = _mm256_add_ps(fjy2,ty);
1809 fjz2 = _mm256_add_ps(fjz2,tz);
1811 /**************************
1812 * CALCULATE INTERACTIONS *
1813 **************************/
1815 /* COULOMB ELECTROSTATICS */
1816 velec = _mm256_mul_ps(qq13,rinv13);
1817 felec = _mm256_mul_ps(velec,rinvsq13);
1821 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1823 /* Calculate temporary vectorial force */
1824 tx = _mm256_mul_ps(fscal,dx13);
1825 ty = _mm256_mul_ps(fscal,dy13);
1826 tz = _mm256_mul_ps(fscal,dz13);
1828 /* Update vectorial force */
1829 fix1 = _mm256_add_ps(fix1,tx);
1830 fiy1 = _mm256_add_ps(fiy1,ty);
1831 fiz1 = _mm256_add_ps(fiz1,tz);
1833 fjx3 = _mm256_add_ps(fjx3,tx);
1834 fjy3 = _mm256_add_ps(fjy3,ty);
1835 fjz3 = _mm256_add_ps(fjz3,tz);
1837 /**************************
1838 * CALCULATE INTERACTIONS *
1839 **************************/
1841 /* COULOMB ELECTROSTATICS */
1842 velec = _mm256_mul_ps(qq21,rinv21);
1843 felec = _mm256_mul_ps(velec,rinvsq21);
1847 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1849 /* Calculate temporary vectorial force */
1850 tx = _mm256_mul_ps(fscal,dx21);
1851 ty = _mm256_mul_ps(fscal,dy21);
1852 tz = _mm256_mul_ps(fscal,dz21);
1854 /* Update vectorial force */
1855 fix2 = _mm256_add_ps(fix2,tx);
1856 fiy2 = _mm256_add_ps(fiy2,ty);
1857 fiz2 = _mm256_add_ps(fiz2,tz);
1859 fjx1 = _mm256_add_ps(fjx1,tx);
1860 fjy1 = _mm256_add_ps(fjy1,ty);
1861 fjz1 = _mm256_add_ps(fjz1,tz);
1863 /**************************
1864 * CALCULATE INTERACTIONS *
1865 **************************/
1867 /* COULOMB ELECTROSTATICS */
1868 velec = _mm256_mul_ps(qq22,rinv22);
1869 felec = _mm256_mul_ps(velec,rinvsq22);
1873 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1875 /* Calculate temporary vectorial force */
1876 tx = _mm256_mul_ps(fscal,dx22);
1877 ty = _mm256_mul_ps(fscal,dy22);
1878 tz = _mm256_mul_ps(fscal,dz22);
1880 /* Update vectorial force */
1881 fix2 = _mm256_add_ps(fix2,tx);
1882 fiy2 = _mm256_add_ps(fiy2,ty);
1883 fiz2 = _mm256_add_ps(fiz2,tz);
1885 fjx2 = _mm256_add_ps(fjx2,tx);
1886 fjy2 = _mm256_add_ps(fjy2,ty);
1887 fjz2 = _mm256_add_ps(fjz2,tz);
1889 /**************************
1890 * CALCULATE INTERACTIONS *
1891 **************************/
1893 /* COULOMB ELECTROSTATICS */
1894 velec = _mm256_mul_ps(qq23,rinv23);
1895 felec = _mm256_mul_ps(velec,rinvsq23);
1899 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1901 /* Calculate temporary vectorial force */
1902 tx = _mm256_mul_ps(fscal,dx23);
1903 ty = _mm256_mul_ps(fscal,dy23);
1904 tz = _mm256_mul_ps(fscal,dz23);
1906 /* Update vectorial force */
1907 fix2 = _mm256_add_ps(fix2,tx);
1908 fiy2 = _mm256_add_ps(fiy2,ty);
1909 fiz2 = _mm256_add_ps(fiz2,tz);
1911 fjx3 = _mm256_add_ps(fjx3,tx);
1912 fjy3 = _mm256_add_ps(fjy3,ty);
1913 fjz3 = _mm256_add_ps(fjz3,tz);
1915 /**************************
1916 * CALCULATE INTERACTIONS *
1917 **************************/
1919 /* COULOMB ELECTROSTATICS */
1920 velec = _mm256_mul_ps(qq31,rinv31);
1921 felec = _mm256_mul_ps(velec,rinvsq31);
1925 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1927 /* Calculate temporary vectorial force */
1928 tx = _mm256_mul_ps(fscal,dx31);
1929 ty = _mm256_mul_ps(fscal,dy31);
1930 tz = _mm256_mul_ps(fscal,dz31);
1932 /* Update vectorial force */
1933 fix3 = _mm256_add_ps(fix3,tx);
1934 fiy3 = _mm256_add_ps(fiy3,ty);
1935 fiz3 = _mm256_add_ps(fiz3,tz);
1937 fjx1 = _mm256_add_ps(fjx1,tx);
1938 fjy1 = _mm256_add_ps(fjy1,ty);
1939 fjz1 = _mm256_add_ps(fjz1,tz);
1941 /**************************
1942 * CALCULATE INTERACTIONS *
1943 **************************/
1945 /* COULOMB ELECTROSTATICS */
1946 velec = _mm256_mul_ps(qq32,rinv32);
1947 felec = _mm256_mul_ps(velec,rinvsq32);
1951 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1953 /* Calculate temporary vectorial force */
1954 tx = _mm256_mul_ps(fscal,dx32);
1955 ty = _mm256_mul_ps(fscal,dy32);
1956 tz = _mm256_mul_ps(fscal,dz32);
1958 /* Update vectorial force */
1959 fix3 = _mm256_add_ps(fix3,tx);
1960 fiy3 = _mm256_add_ps(fiy3,ty);
1961 fiz3 = _mm256_add_ps(fiz3,tz);
1963 fjx2 = _mm256_add_ps(fjx2,tx);
1964 fjy2 = _mm256_add_ps(fjy2,ty);
1965 fjz2 = _mm256_add_ps(fjz2,tz);
1967 /**************************
1968 * CALCULATE INTERACTIONS *
1969 **************************/
1971 /* COULOMB ELECTROSTATICS */
1972 velec = _mm256_mul_ps(qq33,rinv33);
1973 felec = _mm256_mul_ps(velec,rinvsq33);
1977 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1979 /* Calculate temporary vectorial force */
1980 tx = _mm256_mul_ps(fscal,dx33);
1981 ty = _mm256_mul_ps(fscal,dy33);
1982 tz = _mm256_mul_ps(fscal,dz33);
1984 /* Update vectorial force */
1985 fix3 = _mm256_add_ps(fix3,tx);
1986 fiy3 = _mm256_add_ps(fiy3,ty);
1987 fiz3 = _mm256_add_ps(fiz3,tz);
1989 fjx3 = _mm256_add_ps(fjx3,tx);
1990 fjy3 = _mm256_add_ps(fjy3,ty);
1991 fjz3 = _mm256_add_ps(fjz3,tz);
1993 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1994 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1995 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1996 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1997 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1998 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1999 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
2000 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
2002 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
2003 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2004 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2006 /* Inner loop uses 264 flops */
2009 /* End of innermost loop */
2011 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2012 f+i_coord_offset,fshift+i_shift_offset);
2014 /* Increment number of inner iterations */
2015 inneriter += j_index_end - j_index_start;
2017 /* Outer loop uses 24 flops */
2020 /* Increment number of outer iterations */
2023 /* Update outer/inner flops */
2025 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*264);