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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_ElecCoul_VdwLJ_GeomW4W4_VF_avx_256_single
54 * Electrostatics interaction: Coulomb
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCoul_VdwLJ_GeomW4W4_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 real * vdwioffsetptr3;
95 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
96 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
97 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
98 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
99 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
100 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
101 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
102 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
103 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
104 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
105 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
106 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
107 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
108 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
109 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
110 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
111 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
112 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
113 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
114 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
117 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
120 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
121 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
122 __m256 dummy_mask,cutoff_mask;
123 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
124 __m256 one = _mm256_set1_ps(1.0);
125 __m256 two = _mm256_set1_ps(2.0);
131 jindex = nlist->jindex;
133 shiftidx = nlist->shift;
135 shiftvec = fr->shift_vec[0];
136 fshift = fr->fshift[0];
137 facel = _mm256_set1_ps(fr->epsfac);
138 charge = mdatoms->chargeA;
139 nvdwtype = fr->ntype;
141 vdwtype = mdatoms->typeA;
143 /* Setup water-specific parameters */
144 inr = nlist->iinr[0];
145 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
146 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
147 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
148 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
150 jq1 = _mm256_set1_ps(charge[inr+1]);
151 jq2 = _mm256_set1_ps(charge[inr+2]);
152 jq3 = _mm256_set1_ps(charge[inr+3]);
153 vdwjidx0A = 2*vdwtype[inr+0];
154 c6_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
155 c12_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
156 qq11 = _mm256_mul_ps(iq1,jq1);
157 qq12 = _mm256_mul_ps(iq1,jq2);
158 qq13 = _mm256_mul_ps(iq1,jq3);
159 qq21 = _mm256_mul_ps(iq2,jq1);
160 qq22 = _mm256_mul_ps(iq2,jq2);
161 qq23 = _mm256_mul_ps(iq2,jq3);
162 qq31 = _mm256_mul_ps(iq3,jq1);
163 qq32 = _mm256_mul_ps(iq3,jq2);
164 qq33 = _mm256_mul_ps(iq3,jq3);
166 /* Avoid stupid compiler warnings */
167 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
180 for(iidx=0;iidx<4*DIM;iidx++)
185 /* Start outer loop over neighborlists */
186 for(iidx=0; iidx<nri; iidx++)
188 /* Load shift vector for this list */
189 i_shift_offset = DIM*shiftidx[iidx];
191 /* Load limits for loop over neighbors */
192 j_index_start = jindex[iidx];
193 j_index_end = jindex[iidx+1];
195 /* Get outer coordinate index */
197 i_coord_offset = DIM*inr;
199 /* Load i particle coords and add shift vector */
200 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
201 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
203 fix0 = _mm256_setzero_ps();
204 fiy0 = _mm256_setzero_ps();
205 fiz0 = _mm256_setzero_ps();
206 fix1 = _mm256_setzero_ps();
207 fiy1 = _mm256_setzero_ps();
208 fiz1 = _mm256_setzero_ps();
209 fix2 = _mm256_setzero_ps();
210 fiy2 = _mm256_setzero_ps();
211 fiz2 = _mm256_setzero_ps();
212 fix3 = _mm256_setzero_ps();
213 fiy3 = _mm256_setzero_ps();
214 fiz3 = _mm256_setzero_ps();
216 /* Reset potential sums */
217 velecsum = _mm256_setzero_ps();
218 vvdwsum = _mm256_setzero_ps();
220 /* Start inner kernel loop */
221 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
224 /* Get j neighbor index, and coordinate index */
233 j_coord_offsetA = DIM*jnrA;
234 j_coord_offsetB = DIM*jnrB;
235 j_coord_offsetC = DIM*jnrC;
236 j_coord_offsetD = DIM*jnrD;
237 j_coord_offsetE = DIM*jnrE;
238 j_coord_offsetF = DIM*jnrF;
239 j_coord_offsetG = DIM*jnrG;
240 j_coord_offsetH = DIM*jnrH;
242 /* load j atom coordinates */
243 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
244 x+j_coord_offsetC,x+j_coord_offsetD,
245 x+j_coord_offsetE,x+j_coord_offsetF,
246 x+j_coord_offsetG,x+j_coord_offsetH,
247 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
248 &jy2,&jz2,&jx3,&jy3,&jz3);
250 /* Calculate displacement vector */
251 dx00 = _mm256_sub_ps(ix0,jx0);
252 dy00 = _mm256_sub_ps(iy0,jy0);
253 dz00 = _mm256_sub_ps(iz0,jz0);
254 dx11 = _mm256_sub_ps(ix1,jx1);
255 dy11 = _mm256_sub_ps(iy1,jy1);
256 dz11 = _mm256_sub_ps(iz1,jz1);
257 dx12 = _mm256_sub_ps(ix1,jx2);
258 dy12 = _mm256_sub_ps(iy1,jy2);
259 dz12 = _mm256_sub_ps(iz1,jz2);
260 dx13 = _mm256_sub_ps(ix1,jx3);
261 dy13 = _mm256_sub_ps(iy1,jy3);
262 dz13 = _mm256_sub_ps(iz1,jz3);
263 dx21 = _mm256_sub_ps(ix2,jx1);
264 dy21 = _mm256_sub_ps(iy2,jy1);
265 dz21 = _mm256_sub_ps(iz2,jz1);
266 dx22 = _mm256_sub_ps(ix2,jx2);
267 dy22 = _mm256_sub_ps(iy2,jy2);
268 dz22 = _mm256_sub_ps(iz2,jz2);
269 dx23 = _mm256_sub_ps(ix2,jx3);
270 dy23 = _mm256_sub_ps(iy2,jy3);
271 dz23 = _mm256_sub_ps(iz2,jz3);
272 dx31 = _mm256_sub_ps(ix3,jx1);
273 dy31 = _mm256_sub_ps(iy3,jy1);
274 dz31 = _mm256_sub_ps(iz3,jz1);
275 dx32 = _mm256_sub_ps(ix3,jx2);
276 dy32 = _mm256_sub_ps(iy3,jy2);
277 dz32 = _mm256_sub_ps(iz3,jz2);
278 dx33 = _mm256_sub_ps(ix3,jx3);
279 dy33 = _mm256_sub_ps(iy3,jy3);
280 dz33 = _mm256_sub_ps(iz3,jz3);
282 /* Calculate squared distance and things based on it */
283 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
284 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
285 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
286 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
287 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
288 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
289 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
290 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
291 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
292 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
294 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
295 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
296 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
297 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
298 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
299 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
300 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
301 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
302 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
304 rinvsq00 = gmx_mm256_inv_ps(rsq00);
305 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
306 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
307 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
308 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
309 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
310 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
311 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
312 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
313 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
315 fjx0 = _mm256_setzero_ps();
316 fjy0 = _mm256_setzero_ps();
317 fjz0 = _mm256_setzero_ps();
318 fjx1 = _mm256_setzero_ps();
319 fjy1 = _mm256_setzero_ps();
320 fjz1 = _mm256_setzero_ps();
321 fjx2 = _mm256_setzero_ps();
322 fjy2 = _mm256_setzero_ps();
323 fjz2 = _mm256_setzero_ps();
324 fjx3 = _mm256_setzero_ps();
325 fjy3 = _mm256_setzero_ps();
326 fjz3 = _mm256_setzero_ps();
328 /**************************
329 * CALCULATE INTERACTIONS *
330 **************************/
332 /* LENNARD-JONES DISPERSION/REPULSION */
334 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
335 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
336 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
337 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
338 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
340 /* Update potential sum for this i atom from the interaction with this j atom. */
341 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
345 /* Calculate temporary vectorial force */
346 tx = _mm256_mul_ps(fscal,dx00);
347 ty = _mm256_mul_ps(fscal,dy00);
348 tz = _mm256_mul_ps(fscal,dz00);
350 /* Update vectorial force */
351 fix0 = _mm256_add_ps(fix0,tx);
352 fiy0 = _mm256_add_ps(fiy0,ty);
353 fiz0 = _mm256_add_ps(fiz0,tz);
355 fjx0 = _mm256_add_ps(fjx0,tx);
356 fjy0 = _mm256_add_ps(fjy0,ty);
357 fjz0 = _mm256_add_ps(fjz0,tz);
359 /**************************
360 * CALCULATE INTERACTIONS *
361 **************************/
363 /* COULOMB ELECTROSTATICS */
364 velec = _mm256_mul_ps(qq11,rinv11);
365 felec = _mm256_mul_ps(velec,rinvsq11);
367 /* Update potential sum for this i atom from the interaction with this j atom. */
368 velecsum = _mm256_add_ps(velecsum,velec);
372 /* Calculate temporary vectorial force */
373 tx = _mm256_mul_ps(fscal,dx11);
374 ty = _mm256_mul_ps(fscal,dy11);
375 tz = _mm256_mul_ps(fscal,dz11);
377 /* Update vectorial force */
378 fix1 = _mm256_add_ps(fix1,tx);
379 fiy1 = _mm256_add_ps(fiy1,ty);
380 fiz1 = _mm256_add_ps(fiz1,tz);
382 fjx1 = _mm256_add_ps(fjx1,tx);
383 fjy1 = _mm256_add_ps(fjy1,ty);
384 fjz1 = _mm256_add_ps(fjz1,tz);
386 /**************************
387 * CALCULATE INTERACTIONS *
388 **************************/
390 /* COULOMB ELECTROSTATICS */
391 velec = _mm256_mul_ps(qq12,rinv12);
392 felec = _mm256_mul_ps(velec,rinvsq12);
394 /* Update potential sum for this i atom from the interaction with this j atom. */
395 velecsum = _mm256_add_ps(velecsum,velec);
399 /* Calculate temporary vectorial force */
400 tx = _mm256_mul_ps(fscal,dx12);
401 ty = _mm256_mul_ps(fscal,dy12);
402 tz = _mm256_mul_ps(fscal,dz12);
404 /* Update vectorial force */
405 fix1 = _mm256_add_ps(fix1,tx);
406 fiy1 = _mm256_add_ps(fiy1,ty);
407 fiz1 = _mm256_add_ps(fiz1,tz);
409 fjx2 = _mm256_add_ps(fjx2,tx);
410 fjy2 = _mm256_add_ps(fjy2,ty);
411 fjz2 = _mm256_add_ps(fjz2,tz);
413 /**************************
414 * CALCULATE INTERACTIONS *
415 **************************/
417 /* COULOMB ELECTROSTATICS */
418 velec = _mm256_mul_ps(qq13,rinv13);
419 felec = _mm256_mul_ps(velec,rinvsq13);
421 /* Update potential sum for this i atom from the interaction with this j atom. */
422 velecsum = _mm256_add_ps(velecsum,velec);
426 /* Calculate temporary vectorial force */
427 tx = _mm256_mul_ps(fscal,dx13);
428 ty = _mm256_mul_ps(fscal,dy13);
429 tz = _mm256_mul_ps(fscal,dz13);
431 /* Update vectorial force */
432 fix1 = _mm256_add_ps(fix1,tx);
433 fiy1 = _mm256_add_ps(fiy1,ty);
434 fiz1 = _mm256_add_ps(fiz1,tz);
436 fjx3 = _mm256_add_ps(fjx3,tx);
437 fjy3 = _mm256_add_ps(fjy3,ty);
438 fjz3 = _mm256_add_ps(fjz3,tz);
440 /**************************
441 * CALCULATE INTERACTIONS *
442 **************************/
444 /* COULOMB ELECTROSTATICS */
445 velec = _mm256_mul_ps(qq21,rinv21);
446 felec = _mm256_mul_ps(velec,rinvsq21);
448 /* Update potential sum for this i atom from the interaction with this j atom. */
449 velecsum = _mm256_add_ps(velecsum,velec);
453 /* Calculate temporary vectorial force */
454 tx = _mm256_mul_ps(fscal,dx21);
455 ty = _mm256_mul_ps(fscal,dy21);
456 tz = _mm256_mul_ps(fscal,dz21);
458 /* Update vectorial force */
459 fix2 = _mm256_add_ps(fix2,tx);
460 fiy2 = _mm256_add_ps(fiy2,ty);
461 fiz2 = _mm256_add_ps(fiz2,tz);
463 fjx1 = _mm256_add_ps(fjx1,tx);
464 fjy1 = _mm256_add_ps(fjy1,ty);
465 fjz1 = _mm256_add_ps(fjz1,tz);
467 /**************************
468 * CALCULATE INTERACTIONS *
469 **************************/
471 /* COULOMB ELECTROSTATICS */
472 velec = _mm256_mul_ps(qq22,rinv22);
473 felec = _mm256_mul_ps(velec,rinvsq22);
475 /* Update potential sum for this i atom from the interaction with this j atom. */
476 velecsum = _mm256_add_ps(velecsum,velec);
480 /* Calculate temporary vectorial force */
481 tx = _mm256_mul_ps(fscal,dx22);
482 ty = _mm256_mul_ps(fscal,dy22);
483 tz = _mm256_mul_ps(fscal,dz22);
485 /* Update vectorial force */
486 fix2 = _mm256_add_ps(fix2,tx);
487 fiy2 = _mm256_add_ps(fiy2,ty);
488 fiz2 = _mm256_add_ps(fiz2,tz);
490 fjx2 = _mm256_add_ps(fjx2,tx);
491 fjy2 = _mm256_add_ps(fjy2,ty);
492 fjz2 = _mm256_add_ps(fjz2,tz);
494 /**************************
495 * CALCULATE INTERACTIONS *
496 **************************/
498 /* COULOMB ELECTROSTATICS */
499 velec = _mm256_mul_ps(qq23,rinv23);
500 felec = _mm256_mul_ps(velec,rinvsq23);
502 /* Update potential sum for this i atom from the interaction with this j atom. */
503 velecsum = _mm256_add_ps(velecsum,velec);
507 /* Calculate temporary vectorial force */
508 tx = _mm256_mul_ps(fscal,dx23);
509 ty = _mm256_mul_ps(fscal,dy23);
510 tz = _mm256_mul_ps(fscal,dz23);
512 /* Update vectorial force */
513 fix2 = _mm256_add_ps(fix2,tx);
514 fiy2 = _mm256_add_ps(fiy2,ty);
515 fiz2 = _mm256_add_ps(fiz2,tz);
517 fjx3 = _mm256_add_ps(fjx3,tx);
518 fjy3 = _mm256_add_ps(fjy3,ty);
519 fjz3 = _mm256_add_ps(fjz3,tz);
521 /**************************
522 * CALCULATE INTERACTIONS *
523 **************************/
525 /* COULOMB ELECTROSTATICS */
526 velec = _mm256_mul_ps(qq31,rinv31);
527 felec = _mm256_mul_ps(velec,rinvsq31);
529 /* Update potential sum for this i atom from the interaction with this j atom. */
530 velecsum = _mm256_add_ps(velecsum,velec);
534 /* Calculate temporary vectorial force */
535 tx = _mm256_mul_ps(fscal,dx31);
536 ty = _mm256_mul_ps(fscal,dy31);
537 tz = _mm256_mul_ps(fscal,dz31);
539 /* Update vectorial force */
540 fix3 = _mm256_add_ps(fix3,tx);
541 fiy3 = _mm256_add_ps(fiy3,ty);
542 fiz3 = _mm256_add_ps(fiz3,tz);
544 fjx1 = _mm256_add_ps(fjx1,tx);
545 fjy1 = _mm256_add_ps(fjy1,ty);
546 fjz1 = _mm256_add_ps(fjz1,tz);
548 /**************************
549 * CALCULATE INTERACTIONS *
550 **************************/
552 /* COULOMB ELECTROSTATICS */
553 velec = _mm256_mul_ps(qq32,rinv32);
554 felec = _mm256_mul_ps(velec,rinvsq32);
556 /* Update potential sum for this i atom from the interaction with this j atom. */
557 velecsum = _mm256_add_ps(velecsum,velec);
561 /* Calculate temporary vectorial force */
562 tx = _mm256_mul_ps(fscal,dx32);
563 ty = _mm256_mul_ps(fscal,dy32);
564 tz = _mm256_mul_ps(fscal,dz32);
566 /* Update vectorial force */
567 fix3 = _mm256_add_ps(fix3,tx);
568 fiy3 = _mm256_add_ps(fiy3,ty);
569 fiz3 = _mm256_add_ps(fiz3,tz);
571 fjx2 = _mm256_add_ps(fjx2,tx);
572 fjy2 = _mm256_add_ps(fjy2,ty);
573 fjz2 = _mm256_add_ps(fjz2,tz);
575 /**************************
576 * CALCULATE INTERACTIONS *
577 **************************/
579 /* COULOMB ELECTROSTATICS */
580 velec = _mm256_mul_ps(qq33,rinv33);
581 felec = _mm256_mul_ps(velec,rinvsq33);
583 /* Update potential sum for this i atom from the interaction with this j atom. */
584 velecsum = _mm256_add_ps(velecsum,velec);
588 /* Calculate temporary vectorial force */
589 tx = _mm256_mul_ps(fscal,dx33);
590 ty = _mm256_mul_ps(fscal,dy33);
591 tz = _mm256_mul_ps(fscal,dz33);
593 /* Update vectorial force */
594 fix3 = _mm256_add_ps(fix3,tx);
595 fiy3 = _mm256_add_ps(fiy3,ty);
596 fiz3 = _mm256_add_ps(fiz3,tz);
598 fjx3 = _mm256_add_ps(fjx3,tx);
599 fjy3 = _mm256_add_ps(fjy3,ty);
600 fjz3 = _mm256_add_ps(fjz3,tz);
602 fjptrA = f+j_coord_offsetA;
603 fjptrB = f+j_coord_offsetB;
604 fjptrC = f+j_coord_offsetC;
605 fjptrD = f+j_coord_offsetD;
606 fjptrE = f+j_coord_offsetE;
607 fjptrF = f+j_coord_offsetF;
608 fjptrG = f+j_coord_offsetG;
609 fjptrH = f+j_coord_offsetH;
611 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
612 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
613 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
615 /* Inner loop uses 278 flops */
621 /* Get j neighbor index, and coordinate index */
622 jnrlistA = jjnr[jidx];
623 jnrlistB = jjnr[jidx+1];
624 jnrlistC = jjnr[jidx+2];
625 jnrlistD = jjnr[jidx+3];
626 jnrlistE = jjnr[jidx+4];
627 jnrlistF = jjnr[jidx+5];
628 jnrlistG = jjnr[jidx+6];
629 jnrlistH = jjnr[jidx+7];
630 /* Sign of each element will be negative for non-real atoms.
631 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
632 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
634 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
635 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
637 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
638 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
639 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
640 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
641 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
642 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
643 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
644 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
645 j_coord_offsetA = DIM*jnrA;
646 j_coord_offsetB = DIM*jnrB;
647 j_coord_offsetC = DIM*jnrC;
648 j_coord_offsetD = DIM*jnrD;
649 j_coord_offsetE = DIM*jnrE;
650 j_coord_offsetF = DIM*jnrF;
651 j_coord_offsetG = DIM*jnrG;
652 j_coord_offsetH = DIM*jnrH;
654 /* load j atom coordinates */
655 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
656 x+j_coord_offsetC,x+j_coord_offsetD,
657 x+j_coord_offsetE,x+j_coord_offsetF,
658 x+j_coord_offsetG,x+j_coord_offsetH,
659 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
660 &jy2,&jz2,&jx3,&jy3,&jz3);
662 /* Calculate displacement vector */
663 dx00 = _mm256_sub_ps(ix0,jx0);
664 dy00 = _mm256_sub_ps(iy0,jy0);
665 dz00 = _mm256_sub_ps(iz0,jz0);
666 dx11 = _mm256_sub_ps(ix1,jx1);
667 dy11 = _mm256_sub_ps(iy1,jy1);
668 dz11 = _mm256_sub_ps(iz1,jz1);
669 dx12 = _mm256_sub_ps(ix1,jx2);
670 dy12 = _mm256_sub_ps(iy1,jy2);
671 dz12 = _mm256_sub_ps(iz1,jz2);
672 dx13 = _mm256_sub_ps(ix1,jx3);
673 dy13 = _mm256_sub_ps(iy1,jy3);
674 dz13 = _mm256_sub_ps(iz1,jz3);
675 dx21 = _mm256_sub_ps(ix2,jx1);
676 dy21 = _mm256_sub_ps(iy2,jy1);
677 dz21 = _mm256_sub_ps(iz2,jz1);
678 dx22 = _mm256_sub_ps(ix2,jx2);
679 dy22 = _mm256_sub_ps(iy2,jy2);
680 dz22 = _mm256_sub_ps(iz2,jz2);
681 dx23 = _mm256_sub_ps(ix2,jx3);
682 dy23 = _mm256_sub_ps(iy2,jy3);
683 dz23 = _mm256_sub_ps(iz2,jz3);
684 dx31 = _mm256_sub_ps(ix3,jx1);
685 dy31 = _mm256_sub_ps(iy3,jy1);
686 dz31 = _mm256_sub_ps(iz3,jz1);
687 dx32 = _mm256_sub_ps(ix3,jx2);
688 dy32 = _mm256_sub_ps(iy3,jy2);
689 dz32 = _mm256_sub_ps(iz3,jz2);
690 dx33 = _mm256_sub_ps(ix3,jx3);
691 dy33 = _mm256_sub_ps(iy3,jy3);
692 dz33 = _mm256_sub_ps(iz3,jz3);
694 /* Calculate squared distance and things based on it */
695 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
696 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
697 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
698 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
699 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
700 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
701 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
702 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
703 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
704 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
706 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
707 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
708 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
709 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
710 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
711 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
712 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
713 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
714 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
716 rinvsq00 = gmx_mm256_inv_ps(rsq00);
717 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
718 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
719 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
720 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
721 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
722 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
723 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
724 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
725 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
727 fjx0 = _mm256_setzero_ps();
728 fjy0 = _mm256_setzero_ps();
729 fjz0 = _mm256_setzero_ps();
730 fjx1 = _mm256_setzero_ps();
731 fjy1 = _mm256_setzero_ps();
732 fjz1 = _mm256_setzero_ps();
733 fjx2 = _mm256_setzero_ps();
734 fjy2 = _mm256_setzero_ps();
735 fjz2 = _mm256_setzero_ps();
736 fjx3 = _mm256_setzero_ps();
737 fjy3 = _mm256_setzero_ps();
738 fjz3 = _mm256_setzero_ps();
740 /**************************
741 * CALCULATE INTERACTIONS *
742 **************************/
744 /* LENNARD-JONES DISPERSION/REPULSION */
746 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
747 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
748 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
749 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
750 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
752 /* Update potential sum for this i atom from the interaction with this j atom. */
753 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
754 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
758 fscal = _mm256_andnot_ps(dummy_mask,fscal);
760 /* Calculate temporary vectorial force */
761 tx = _mm256_mul_ps(fscal,dx00);
762 ty = _mm256_mul_ps(fscal,dy00);
763 tz = _mm256_mul_ps(fscal,dz00);
765 /* Update vectorial force */
766 fix0 = _mm256_add_ps(fix0,tx);
767 fiy0 = _mm256_add_ps(fiy0,ty);
768 fiz0 = _mm256_add_ps(fiz0,tz);
770 fjx0 = _mm256_add_ps(fjx0,tx);
771 fjy0 = _mm256_add_ps(fjy0,ty);
772 fjz0 = _mm256_add_ps(fjz0,tz);
774 /**************************
775 * CALCULATE INTERACTIONS *
776 **************************/
778 /* COULOMB ELECTROSTATICS */
779 velec = _mm256_mul_ps(qq11,rinv11);
780 felec = _mm256_mul_ps(velec,rinvsq11);
782 /* Update potential sum for this i atom from the interaction with this j atom. */
783 velec = _mm256_andnot_ps(dummy_mask,velec);
784 velecsum = _mm256_add_ps(velecsum,velec);
788 fscal = _mm256_andnot_ps(dummy_mask,fscal);
790 /* Calculate temporary vectorial force */
791 tx = _mm256_mul_ps(fscal,dx11);
792 ty = _mm256_mul_ps(fscal,dy11);
793 tz = _mm256_mul_ps(fscal,dz11);
795 /* Update vectorial force */
796 fix1 = _mm256_add_ps(fix1,tx);
797 fiy1 = _mm256_add_ps(fiy1,ty);
798 fiz1 = _mm256_add_ps(fiz1,tz);
800 fjx1 = _mm256_add_ps(fjx1,tx);
801 fjy1 = _mm256_add_ps(fjy1,ty);
802 fjz1 = _mm256_add_ps(fjz1,tz);
804 /**************************
805 * CALCULATE INTERACTIONS *
806 **************************/
808 /* COULOMB ELECTROSTATICS */
809 velec = _mm256_mul_ps(qq12,rinv12);
810 felec = _mm256_mul_ps(velec,rinvsq12);
812 /* Update potential sum for this i atom from the interaction with this j atom. */
813 velec = _mm256_andnot_ps(dummy_mask,velec);
814 velecsum = _mm256_add_ps(velecsum,velec);
818 fscal = _mm256_andnot_ps(dummy_mask,fscal);
820 /* Calculate temporary vectorial force */
821 tx = _mm256_mul_ps(fscal,dx12);
822 ty = _mm256_mul_ps(fscal,dy12);
823 tz = _mm256_mul_ps(fscal,dz12);
825 /* Update vectorial force */
826 fix1 = _mm256_add_ps(fix1,tx);
827 fiy1 = _mm256_add_ps(fiy1,ty);
828 fiz1 = _mm256_add_ps(fiz1,tz);
830 fjx2 = _mm256_add_ps(fjx2,tx);
831 fjy2 = _mm256_add_ps(fjy2,ty);
832 fjz2 = _mm256_add_ps(fjz2,tz);
834 /**************************
835 * CALCULATE INTERACTIONS *
836 **************************/
838 /* COULOMB ELECTROSTATICS */
839 velec = _mm256_mul_ps(qq13,rinv13);
840 felec = _mm256_mul_ps(velec,rinvsq13);
842 /* Update potential sum for this i atom from the interaction with this j atom. */
843 velec = _mm256_andnot_ps(dummy_mask,velec);
844 velecsum = _mm256_add_ps(velecsum,velec);
848 fscal = _mm256_andnot_ps(dummy_mask,fscal);
850 /* Calculate temporary vectorial force */
851 tx = _mm256_mul_ps(fscal,dx13);
852 ty = _mm256_mul_ps(fscal,dy13);
853 tz = _mm256_mul_ps(fscal,dz13);
855 /* Update vectorial force */
856 fix1 = _mm256_add_ps(fix1,tx);
857 fiy1 = _mm256_add_ps(fiy1,ty);
858 fiz1 = _mm256_add_ps(fiz1,tz);
860 fjx3 = _mm256_add_ps(fjx3,tx);
861 fjy3 = _mm256_add_ps(fjy3,ty);
862 fjz3 = _mm256_add_ps(fjz3,tz);
864 /**************************
865 * CALCULATE INTERACTIONS *
866 **************************/
868 /* COULOMB ELECTROSTATICS */
869 velec = _mm256_mul_ps(qq21,rinv21);
870 felec = _mm256_mul_ps(velec,rinvsq21);
872 /* Update potential sum for this i atom from the interaction with this j atom. */
873 velec = _mm256_andnot_ps(dummy_mask,velec);
874 velecsum = _mm256_add_ps(velecsum,velec);
878 fscal = _mm256_andnot_ps(dummy_mask,fscal);
880 /* Calculate temporary vectorial force */
881 tx = _mm256_mul_ps(fscal,dx21);
882 ty = _mm256_mul_ps(fscal,dy21);
883 tz = _mm256_mul_ps(fscal,dz21);
885 /* Update vectorial force */
886 fix2 = _mm256_add_ps(fix2,tx);
887 fiy2 = _mm256_add_ps(fiy2,ty);
888 fiz2 = _mm256_add_ps(fiz2,tz);
890 fjx1 = _mm256_add_ps(fjx1,tx);
891 fjy1 = _mm256_add_ps(fjy1,ty);
892 fjz1 = _mm256_add_ps(fjz1,tz);
894 /**************************
895 * CALCULATE INTERACTIONS *
896 **************************/
898 /* COULOMB ELECTROSTATICS */
899 velec = _mm256_mul_ps(qq22,rinv22);
900 felec = _mm256_mul_ps(velec,rinvsq22);
902 /* Update potential sum for this i atom from the interaction with this j atom. */
903 velec = _mm256_andnot_ps(dummy_mask,velec);
904 velecsum = _mm256_add_ps(velecsum,velec);
908 fscal = _mm256_andnot_ps(dummy_mask,fscal);
910 /* Calculate temporary vectorial force */
911 tx = _mm256_mul_ps(fscal,dx22);
912 ty = _mm256_mul_ps(fscal,dy22);
913 tz = _mm256_mul_ps(fscal,dz22);
915 /* Update vectorial force */
916 fix2 = _mm256_add_ps(fix2,tx);
917 fiy2 = _mm256_add_ps(fiy2,ty);
918 fiz2 = _mm256_add_ps(fiz2,tz);
920 fjx2 = _mm256_add_ps(fjx2,tx);
921 fjy2 = _mm256_add_ps(fjy2,ty);
922 fjz2 = _mm256_add_ps(fjz2,tz);
924 /**************************
925 * CALCULATE INTERACTIONS *
926 **************************/
928 /* COULOMB ELECTROSTATICS */
929 velec = _mm256_mul_ps(qq23,rinv23);
930 felec = _mm256_mul_ps(velec,rinvsq23);
932 /* Update potential sum for this i atom from the interaction with this j atom. */
933 velec = _mm256_andnot_ps(dummy_mask,velec);
934 velecsum = _mm256_add_ps(velecsum,velec);
938 fscal = _mm256_andnot_ps(dummy_mask,fscal);
940 /* Calculate temporary vectorial force */
941 tx = _mm256_mul_ps(fscal,dx23);
942 ty = _mm256_mul_ps(fscal,dy23);
943 tz = _mm256_mul_ps(fscal,dz23);
945 /* Update vectorial force */
946 fix2 = _mm256_add_ps(fix2,tx);
947 fiy2 = _mm256_add_ps(fiy2,ty);
948 fiz2 = _mm256_add_ps(fiz2,tz);
950 fjx3 = _mm256_add_ps(fjx3,tx);
951 fjy3 = _mm256_add_ps(fjy3,ty);
952 fjz3 = _mm256_add_ps(fjz3,tz);
954 /**************************
955 * CALCULATE INTERACTIONS *
956 **************************/
958 /* COULOMB ELECTROSTATICS */
959 velec = _mm256_mul_ps(qq31,rinv31);
960 felec = _mm256_mul_ps(velec,rinvsq31);
962 /* Update potential sum for this i atom from the interaction with this j atom. */
963 velec = _mm256_andnot_ps(dummy_mask,velec);
964 velecsum = _mm256_add_ps(velecsum,velec);
968 fscal = _mm256_andnot_ps(dummy_mask,fscal);
970 /* Calculate temporary vectorial force */
971 tx = _mm256_mul_ps(fscal,dx31);
972 ty = _mm256_mul_ps(fscal,dy31);
973 tz = _mm256_mul_ps(fscal,dz31);
975 /* Update vectorial force */
976 fix3 = _mm256_add_ps(fix3,tx);
977 fiy3 = _mm256_add_ps(fiy3,ty);
978 fiz3 = _mm256_add_ps(fiz3,tz);
980 fjx1 = _mm256_add_ps(fjx1,tx);
981 fjy1 = _mm256_add_ps(fjy1,ty);
982 fjz1 = _mm256_add_ps(fjz1,tz);
984 /**************************
985 * CALCULATE INTERACTIONS *
986 **************************/
988 /* COULOMB ELECTROSTATICS */
989 velec = _mm256_mul_ps(qq32,rinv32);
990 felec = _mm256_mul_ps(velec,rinvsq32);
992 /* Update potential sum for this i atom from the interaction with this j atom. */
993 velec = _mm256_andnot_ps(dummy_mask,velec);
994 velecsum = _mm256_add_ps(velecsum,velec);
998 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1000 /* Calculate temporary vectorial force */
1001 tx = _mm256_mul_ps(fscal,dx32);
1002 ty = _mm256_mul_ps(fscal,dy32);
1003 tz = _mm256_mul_ps(fscal,dz32);
1005 /* Update vectorial force */
1006 fix3 = _mm256_add_ps(fix3,tx);
1007 fiy3 = _mm256_add_ps(fiy3,ty);
1008 fiz3 = _mm256_add_ps(fiz3,tz);
1010 fjx2 = _mm256_add_ps(fjx2,tx);
1011 fjy2 = _mm256_add_ps(fjy2,ty);
1012 fjz2 = _mm256_add_ps(fjz2,tz);
1014 /**************************
1015 * CALCULATE INTERACTIONS *
1016 **************************/
1018 /* COULOMB ELECTROSTATICS */
1019 velec = _mm256_mul_ps(qq33,rinv33);
1020 felec = _mm256_mul_ps(velec,rinvsq33);
1022 /* Update potential sum for this i atom from the interaction with this j atom. */
1023 velec = _mm256_andnot_ps(dummy_mask,velec);
1024 velecsum = _mm256_add_ps(velecsum,velec);
1028 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1030 /* Calculate temporary vectorial force */
1031 tx = _mm256_mul_ps(fscal,dx33);
1032 ty = _mm256_mul_ps(fscal,dy33);
1033 tz = _mm256_mul_ps(fscal,dz33);
1035 /* Update vectorial force */
1036 fix3 = _mm256_add_ps(fix3,tx);
1037 fiy3 = _mm256_add_ps(fiy3,ty);
1038 fiz3 = _mm256_add_ps(fiz3,tz);
1040 fjx3 = _mm256_add_ps(fjx3,tx);
1041 fjy3 = _mm256_add_ps(fjy3,ty);
1042 fjz3 = _mm256_add_ps(fjz3,tz);
1044 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1045 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1046 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1047 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1048 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1049 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1050 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1051 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1053 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1054 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1055 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1057 /* Inner loop uses 278 flops */
1060 /* End of innermost loop */
1062 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1063 f+i_coord_offset,fshift+i_shift_offset);
1066 /* Update potential energies */
1067 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1068 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1070 /* Increment number of inner iterations */
1071 inneriter += j_index_end - j_index_start;
1073 /* Outer loop uses 26 flops */
1076 /* Increment number of outer iterations */
1079 /* Update outer/inner flops */
1081 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*278);
1084 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_avx_256_single
1085 * Electrostatics interaction: Coulomb
1086 * VdW interaction: LennardJones
1087 * Geometry: Water4-Water4
1088 * Calculate force/pot: Force
1091 nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_avx_256_single
1092 (t_nblist * gmx_restrict nlist,
1093 rvec * gmx_restrict xx,
1094 rvec * gmx_restrict ff,
1095 t_forcerec * gmx_restrict fr,
1096 t_mdatoms * gmx_restrict mdatoms,
1097 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1098 t_nrnb * gmx_restrict nrnb)
1100 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1101 * just 0 for non-waters.
1102 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1103 * jnr indices corresponding to data put in the four positions in the SIMD register.
1105 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1106 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1107 int jnrA,jnrB,jnrC,jnrD;
1108 int jnrE,jnrF,jnrG,jnrH;
1109 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1110 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1111 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1112 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1113 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1114 real rcutoff_scalar;
1115 real *shiftvec,*fshift,*x,*f;
1116 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1117 real scratch[4*DIM];
1118 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1119 real * vdwioffsetptr0;
1120 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1121 real * vdwioffsetptr1;
1122 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1123 real * vdwioffsetptr2;
1124 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1125 real * vdwioffsetptr3;
1126 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1127 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
1128 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1129 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1130 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1131 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1132 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1133 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
1134 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1135 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1136 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1137 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1138 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1139 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1140 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1141 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1142 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1143 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1144 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1145 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
1148 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1151 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
1152 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
1153 __m256 dummy_mask,cutoff_mask;
1154 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1155 __m256 one = _mm256_set1_ps(1.0);
1156 __m256 two = _mm256_set1_ps(2.0);
1162 jindex = nlist->jindex;
1164 shiftidx = nlist->shift;
1166 shiftvec = fr->shift_vec[0];
1167 fshift = fr->fshift[0];
1168 facel = _mm256_set1_ps(fr->epsfac);
1169 charge = mdatoms->chargeA;
1170 nvdwtype = fr->ntype;
1171 vdwparam = fr->nbfp;
1172 vdwtype = mdatoms->typeA;
1174 /* Setup water-specific parameters */
1175 inr = nlist->iinr[0];
1176 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1177 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1178 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
1179 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1181 jq1 = _mm256_set1_ps(charge[inr+1]);
1182 jq2 = _mm256_set1_ps(charge[inr+2]);
1183 jq3 = _mm256_set1_ps(charge[inr+3]);
1184 vdwjidx0A = 2*vdwtype[inr+0];
1185 c6_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
1186 c12_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
1187 qq11 = _mm256_mul_ps(iq1,jq1);
1188 qq12 = _mm256_mul_ps(iq1,jq2);
1189 qq13 = _mm256_mul_ps(iq1,jq3);
1190 qq21 = _mm256_mul_ps(iq2,jq1);
1191 qq22 = _mm256_mul_ps(iq2,jq2);
1192 qq23 = _mm256_mul_ps(iq2,jq3);
1193 qq31 = _mm256_mul_ps(iq3,jq1);
1194 qq32 = _mm256_mul_ps(iq3,jq2);
1195 qq33 = _mm256_mul_ps(iq3,jq3);
1197 /* Avoid stupid compiler warnings */
1198 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1199 j_coord_offsetA = 0;
1200 j_coord_offsetB = 0;
1201 j_coord_offsetC = 0;
1202 j_coord_offsetD = 0;
1203 j_coord_offsetE = 0;
1204 j_coord_offsetF = 0;
1205 j_coord_offsetG = 0;
1206 j_coord_offsetH = 0;
1211 for(iidx=0;iidx<4*DIM;iidx++)
1213 scratch[iidx] = 0.0;
1216 /* Start outer loop over neighborlists */
1217 for(iidx=0; iidx<nri; iidx++)
1219 /* Load shift vector for this list */
1220 i_shift_offset = DIM*shiftidx[iidx];
1222 /* Load limits for loop over neighbors */
1223 j_index_start = jindex[iidx];
1224 j_index_end = jindex[iidx+1];
1226 /* Get outer coordinate index */
1228 i_coord_offset = DIM*inr;
1230 /* Load i particle coords and add shift vector */
1231 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1232 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1234 fix0 = _mm256_setzero_ps();
1235 fiy0 = _mm256_setzero_ps();
1236 fiz0 = _mm256_setzero_ps();
1237 fix1 = _mm256_setzero_ps();
1238 fiy1 = _mm256_setzero_ps();
1239 fiz1 = _mm256_setzero_ps();
1240 fix2 = _mm256_setzero_ps();
1241 fiy2 = _mm256_setzero_ps();
1242 fiz2 = _mm256_setzero_ps();
1243 fix3 = _mm256_setzero_ps();
1244 fiy3 = _mm256_setzero_ps();
1245 fiz3 = _mm256_setzero_ps();
1247 /* Start inner kernel loop */
1248 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1251 /* Get j neighbor index, and coordinate index */
1253 jnrB = jjnr[jidx+1];
1254 jnrC = jjnr[jidx+2];
1255 jnrD = jjnr[jidx+3];
1256 jnrE = jjnr[jidx+4];
1257 jnrF = jjnr[jidx+5];
1258 jnrG = jjnr[jidx+6];
1259 jnrH = jjnr[jidx+7];
1260 j_coord_offsetA = DIM*jnrA;
1261 j_coord_offsetB = DIM*jnrB;
1262 j_coord_offsetC = DIM*jnrC;
1263 j_coord_offsetD = DIM*jnrD;
1264 j_coord_offsetE = DIM*jnrE;
1265 j_coord_offsetF = DIM*jnrF;
1266 j_coord_offsetG = DIM*jnrG;
1267 j_coord_offsetH = DIM*jnrH;
1269 /* load j atom coordinates */
1270 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1271 x+j_coord_offsetC,x+j_coord_offsetD,
1272 x+j_coord_offsetE,x+j_coord_offsetF,
1273 x+j_coord_offsetG,x+j_coord_offsetH,
1274 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1275 &jy2,&jz2,&jx3,&jy3,&jz3);
1277 /* Calculate displacement vector */
1278 dx00 = _mm256_sub_ps(ix0,jx0);
1279 dy00 = _mm256_sub_ps(iy0,jy0);
1280 dz00 = _mm256_sub_ps(iz0,jz0);
1281 dx11 = _mm256_sub_ps(ix1,jx1);
1282 dy11 = _mm256_sub_ps(iy1,jy1);
1283 dz11 = _mm256_sub_ps(iz1,jz1);
1284 dx12 = _mm256_sub_ps(ix1,jx2);
1285 dy12 = _mm256_sub_ps(iy1,jy2);
1286 dz12 = _mm256_sub_ps(iz1,jz2);
1287 dx13 = _mm256_sub_ps(ix1,jx3);
1288 dy13 = _mm256_sub_ps(iy1,jy3);
1289 dz13 = _mm256_sub_ps(iz1,jz3);
1290 dx21 = _mm256_sub_ps(ix2,jx1);
1291 dy21 = _mm256_sub_ps(iy2,jy1);
1292 dz21 = _mm256_sub_ps(iz2,jz1);
1293 dx22 = _mm256_sub_ps(ix2,jx2);
1294 dy22 = _mm256_sub_ps(iy2,jy2);
1295 dz22 = _mm256_sub_ps(iz2,jz2);
1296 dx23 = _mm256_sub_ps(ix2,jx3);
1297 dy23 = _mm256_sub_ps(iy2,jy3);
1298 dz23 = _mm256_sub_ps(iz2,jz3);
1299 dx31 = _mm256_sub_ps(ix3,jx1);
1300 dy31 = _mm256_sub_ps(iy3,jy1);
1301 dz31 = _mm256_sub_ps(iz3,jz1);
1302 dx32 = _mm256_sub_ps(ix3,jx2);
1303 dy32 = _mm256_sub_ps(iy3,jy2);
1304 dz32 = _mm256_sub_ps(iz3,jz2);
1305 dx33 = _mm256_sub_ps(ix3,jx3);
1306 dy33 = _mm256_sub_ps(iy3,jy3);
1307 dz33 = _mm256_sub_ps(iz3,jz3);
1309 /* Calculate squared distance and things based on it */
1310 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1311 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1312 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1313 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1314 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1315 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1316 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1317 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1318 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1319 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1321 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1322 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1323 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
1324 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1325 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1326 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
1327 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
1328 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
1329 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
1331 rinvsq00 = gmx_mm256_inv_ps(rsq00);
1332 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1333 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1334 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
1335 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1336 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1337 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
1338 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
1339 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
1340 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
1342 fjx0 = _mm256_setzero_ps();
1343 fjy0 = _mm256_setzero_ps();
1344 fjz0 = _mm256_setzero_ps();
1345 fjx1 = _mm256_setzero_ps();
1346 fjy1 = _mm256_setzero_ps();
1347 fjz1 = _mm256_setzero_ps();
1348 fjx2 = _mm256_setzero_ps();
1349 fjy2 = _mm256_setzero_ps();
1350 fjz2 = _mm256_setzero_ps();
1351 fjx3 = _mm256_setzero_ps();
1352 fjy3 = _mm256_setzero_ps();
1353 fjz3 = _mm256_setzero_ps();
1355 /**************************
1356 * CALCULATE INTERACTIONS *
1357 **************************/
1359 /* LENNARD-JONES DISPERSION/REPULSION */
1361 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1362 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1366 /* Calculate temporary vectorial force */
1367 tx = _mm256_mul_ps(fscal,dx00);
1368 ty = _mm256_mul_ps(fscal,dy00);
1369 tz = _mm256_mul_ps(fscal,dz00);
1371 /* Update vectorial force */
1372 fix0 = _mm256_add_ps(fix0,tx);
1373 fiy0 = _mm256_add_ps(fiy0,ty);
1374 fiz0 = _mm256_add_ps(fiz0,tz);
1376 fjx0 = _mm256_add_ps(fjx0,tx);
1377 fjy0 = _mm256_add_ps(fjy0,ty);
1378 fjz0 = _mm256_add_ps(fjz0,tz);
1380 /**************************
1381 * CALCULATE INTERACTIONS *
1382 **************************/
1384 /* COULOMB ELECTROSTATICS */
1385 velec = _mm256_mul_ps(qq11,rinv11);
1386 felec = _mm256_mul_ps(velec,rinvsq11);
1390 /* Calculate temporary vectorial force */
1391 tx = _mm256_mul_ps(fscal,dx11);
1392 ty = _mm256_mul_ps(fscal,dy11);
1393 tz = _mm256_mul_ps(fscal,dz11);
1395 /* Update vectorial force */
1396 fix1 = _mm256_add_ps(fix1,tx);
1397 fiy1 = _mm256_add_ps(fiy1,ty);
1398 fiz1 = _mm256_add_ps(fiz1,tz);
1400 fjx1 = _mm256_add_ps(fjx1,tx);
1401 fjy1 = _mm256_add_ps(fjy1,ty);
1402 fjz1 = _mm256_add_ps(fjz1,tz);
1404 /**************************
1405 * CALCULATE INTERACTIONS *
1406 **************************/
1408 /* COULOMB ELECTROSTATICS */
1409 velec = _mm256_mul_ps(qq12,rinv12);
1410 felec = _mm256_mul_ps(velec,rinvsq12);
1414 /* Calculate temporary vectorial force */
1415 tx = _mm256_mul_ps(fscal,dx12);
1416 ty = _mm256_mul_ps(fscal,dy12);
1417 tz = _mm256_mul_ps(fscal,dz12);
1419 /* Update vectorial force */
1420 fix1 = _mm256_add_ps(fix1,tx);
1421 fiy1 = _mm256_add_ps(fiy1,ty);
1422 fiz1 = _mm256_add_ps(fiz1,tz);
1424 fjx2 = _mm256_add_ps(fjx2,tx);
1425 fjy2 = _mm256_add_ps(fjy2,ty);
1426 fjz2 = _mm256_add_ps(fjz2,tz);
1428 /**************************
1429 * CALCULATE INTERACTIONS *
1430 **************************/
1432 /* COULOMB ELECTROSTATICS */
1433 velec = _mm256_mul_ps(qq13,rinv13);
1434 felec = _mm256_mul_ps(velec,rinvsq13);
1438 /* Calculate temporary vectorial force */
1439 tx = _mm256_mul_ps(fscal,dx13);
1440 ty = _mm256_mul_ps(fscal,dy13);
1441 tz = _mm256_mul_ps(fscal,dz13);
1443 /* Update vectorial force */
1444 fix1 = _mm256_add_ps(fix1,tx);
1445 fiy1 = _mm256_add_ps(fiy1,ty);
1446 fiz1 = _mm256_add_ps(fiz1,tz);
1448 fjx3 = _mm256_add_ps(fjx3,tx);
1449 fjy3 = _mm256_add_ps(fjy3,ty);
1450 fjz3 = _mm256_add_ps(fjz3,tz);
1452 /**************************
1453 * CALCULATE INTERACTIONS *
1454 **************************/
1456 /* COULOMB ELECTROSTATICS */
1457 velec = _mm256_mul_ps(qq21,rinv21);
1458 felec = _mm256_mul_ps(velec,rinvsq21);
1462 /* Calculate temporary vectorial force */
1463 tx = _mm256_mul_ps(fscal,dx21);
1464 ty = _mm256_mul_ps(fscal,dy21);
1465 tz = _mm256_mul_ps(fscal,dz21);
1467 /* Update vectorial force */
1468 fix2 = _mm256_add_ps(fix2,tx);
1469 fiy2 = _mm256_add_ps(fiy2,ty);
1470 fiz2 = _mm256_add_ps(fiz2,tz);
1472 fjx1 = _mm256_add_ps(fjx1,tx);
1473 fjy1 = _mm256_add_ps(fjy1,ty);
1474 fjz1 = _mm256_add_ps(fjz1,tz);
1476 /**************************
1477 * CALCULATE INTERACTIONS *
1478 **************************/
1480 /* COULOMB ELECTROSTATICS */
1481 velec = _mm256_mul_ps(qq22,rinv22);
1482 felec = _mm256_mul_ps(velec,rinvsq22);
1486 /* Calculate temporary vectorial force */
1487 tx = _mm256_mul_ps(fscal,dx22);
1488 ty = _mm256_mul_ps(fscal,dy22);
1489 tz = _mm256_mul_ps(fscal,dz22);
1491 /* Update vectorial force */
1492 fix2 = _mm256_add_ps(fix2,tx);
1493 fiy2 = _mm256_add_ps(fiy2,ty);
1494 fiz2 = _mm256_add_ps(fiz2,tz);
1496 fjx2 = _mm256_add_ps(fjx2,tx);
1497 fjy2 = _mm256_add_ps(fjy2,ty);
1498 fjz2 = _mm256_add_ps(fjz2,tz);
1500 /**************************
1501 * CALCULATE INTERACTIONS *
1502 **************************/
1504 /* COULOMB ELECTROSTATICS */
1505 velec = _mm256_mul_ps(qq23,rinv23);
1506 felec = _mm256_mul_ps(velec,rinvsq23);
1510 /* Calculate temporary vectorial force */
1511 tx = _mm256_mul_ps(fscal,dx23);
1512 ty = _mm256_mul_ps(fscal,dy23);
1513 tz = _mm256_mul_ps(fscal,dz23);
1515 /* Update vectorial force */
1516 fix2 = _mm256_add_ps(fix2,tx);
1517 fiy2 = _mm256_add_ps(fiy2,ty);
1518 fiz2 = _mm256_add_ps(fiz2,tz);
1520 fjx3 = _mm256_add_ps(fjx3,tx);
1521 fjy3 = _mm256_add_ps(fjy3,ty);
1522 fjz3 = _mm256_add_ps(fjz3,tz);
1524 /**************************
1525 * CALCULATE INTERACTIONS *
1526 **************************/
1528 /* COULOMB ELECTROSTATICS */
1529 velec = _mm256_mul_ps(qq31,rinv31);
1530 felec = _mm256_mul_ps(velec,rinvsq31);
1534 /* Calculate temporary vectorial force */
1535 tx = _mm256_mul_ps(fscal,dx31);
1536 ty = _mm256_mul_ps(fscal,dy31);
1537 tz = _mm256_mul_ps(fscal,dz31);
1539 /* Update vectorial force */
1540 fix3 = _mm256_add_ps(fix3,tx);
1541 fiy3 = _mm256_add_ps(fiy3,ty);
1542 fiz3 = _mm256_add_ps(fiz3,tz);
1544 fjx1 = _mm256_add_ps(fjx1,tx);
1545 fjy1 = _mm256_add_ps(fjy1,ty);
1546 fjz1 = _mm256_add_ps(fjz1,tz);
1548 /**************************
1549 * CALCULATE INTERACTIONS *
1550 **************************/
1552 /* COULOMB ELECTROSTATICS */
1553 velec = _mm256_mul_ps(qq32,rinv32);
1554 felec = _mm256_mul_ps(velec,rinvsq32);
1558 /* Calculate temporary vectorial force */
1559 tx = _mm256_mul_ps(fscal,dx32);
1560 ty = _mm256_mul_ps(fscal,dy32);
1561 tz = _mm256_mul_ps(fscal,dz32);
1563 /* Update vectorial force */
1564 fix3 = _mm256_add_ps(fix3,tx);
1565 fiy3 = _mm256_add_ps(fiy3,ty);
1566 fiz3 = _mm256_add_ps(fiz3,tz);
1568 fjx2 = _mm256_add_ps(fjx2,tx);
1569 fjy2 = _mm256_add_ps(fjy2,ty);
1570 fjz2 = _mm256_add_ps(fjz2,tz);
1572 /**************************
1573 * CALCULATE INTERACTIONS *
1574 **************************/
1576 /* COULOMB ELECTROSTATICS */
1577 velec = _mm256_mul_ps(qq33,rinv33);
1578 felec = _mm256_mul_ps(velec,rinvsq33);
1582 /* Calculate temporary vectorial force */
1583 tx = _mm256_mul_ps(fscal,dx33);
1584 ty = _mm256_mul_ps(fscal,dy33);
1585 tz = _mm256_mul_ps(fscal,dz33);
1587 /* Update vectorial force */
1588 fix3 = _mm256_add_ps(fix3,tx);
1589 fiy3 = _mm256_add_ps(fiy3,ty);
1590 fiz3 = _mm256_add_ps(fiz3,tz);
1592 fjx3 = _mm256_add_ps(fjx3,tx);
1593 fjy3 = _mm256_add_ps(fjy3,ty);
1594 fjz3 = _mm256_add_ps(fjz3,tz);
1596 fjptrA = f+j_coord_offsetA;
1597 fjptrB = f+j_coord_offsetB;
1598 fjptrC = f+j_coord_offsetC;
1599 fjptrD = f+j_coord_offsetD;
1600 fjptrE = f+j_coord_offsetE;
1601 fjptrF = f+j_coord_offsetF;
1602 fjptrG = f+j_coord_offsetG;
1603 fjptrH = f+j_coord_offsetH;
1605 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1606 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1607 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1609 /* Inner loop uses 264 flops */
1612 if(jidx<j_index_end)
1615 /* Get j neighbor index, and coordinate index */
1616 jnrlistA = jjnr[jidx];
1617 jnrlistB = jjnr[jidx+1];
1618 jnrlistC = jjnr[jidx+2];
1619 jnrlistD = jjnr[jidx+3];
1620 jnrlistE = jjnr[jidx+4];
1621 jnrlistF = jjnr[jidx+5];
1622 jnrlistG = jjnr[jidx+6];
1623 jnrlistH = jjnr[jidx+7];
1624 /* Sign of each element will be negative for non-real atoms.
1625 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1626 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1628 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1629 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1631 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1632 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1633 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1634 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1635 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1636 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1637 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1638 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1639 j_coord_offsetA = DIM*jnrA;
1640 j_coord_offsetB = DIM*jnrB;
1641 j_coord_offsetC = DIM*jnrC;
1642 j_coord_offsetD = DIM*jnrD;
1643 j_coord_offsetE = DIM*jnrE;
1644 j_coord_offsetF = DIM*jnrF;
1645 j_coord_offsetG = DIM*jnrG;
1646 j_coord_offsetH = DIM*jnrH;
1648 /* load j atom coordinates */
1649 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1650 x+j_coord_offsetC,x+j_coord_offsetD,
1651 x+j_coord_offsetE,x+j_coord_offsetF,
1652 x+j_coord_offsetG,x+j_coord_offsetH,
1653 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1654 &jy2,&jz2,&jx3,&jy3,&jz3);
1656 /* Calculate displacement vector */
1657 dx00 = _mm256_sub_ps(ix0,jx0);
1658 dy00 = _mm256_sub_ps(iy0,jy0);
1659 dz00 = _mm256_sub_ps(iz0,jz0);
1660 dx11 = _mm256_sub_ps(ix1,jx1);
1661 dy11 = _mm256_sub_ps(iy1,jy1);
1662 dz11 = _mm256_sub_ps(iz1,jz1);
1663 dx12 = _mm256_sub_ps(ix1,jx2);
1664 dy12 = _mm256_sub_ps(iy1,jy2);
1665 dz12 = _mm256_sub_ps(iz1,jz2);
1666 dx13 = _mm256_sub_ps(ix1,jx3);
1667 dy13 = _mm256_sub_ps(iy1,jy3);
1668 dz13 = _mm256_sub_ps(iz1,jz3);
1669 dx21 = _mm256_sub_ps(ix2,jx1);
1670 dy21 = _mm256_sub_ps(iy2,jy1);
1671 dz21 = _mm256_sub_ps(iz2,jz1);
1672 dx22 = _mm256_sub_ps(ix2,jx2);
1673 dy22 = _mm256_sub_ps(iy2,jy2);
1674 dz22 = _mm256_sub_ps(iz2,jz2);
1675 dx23 = _mm256_sub_ps(ix2,jx3);
1676 dy23 = _mm256_sub_ps(iy2,jy3);
1677 dz23 = _mm256_sub_ps(iz2,jz3);
1678 dx31 = _mm256_sub_ps(ix3,jx1);
1679 dy31 = _mm256_sub_ps(iy3,jy1);
1680 dz31 = _mm256_sub_ps(iz3,jz1);
1681 dx32 = _mm256_sub_ps(ix3,jx2);
1682 dy32 = _mm256_sub_ps(iy3,jy2);
1683 dz32 = _mm256_sub_ps(iz3,jz2);
1684 dx33 = _mm256_sub_ps(ix3,jx3);
1685 dy33 = _mm256_sub_ps(iy3,jy3);
1686 dz33 = _mm256_sub_ps(iz3,jz3);
1688 /* Calculate squared distance and things based on it */
1689 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1690 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1691 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1692 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1693 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1694 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1695 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1696 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1697 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1698 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1700 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1701 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1702 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
1703 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1704 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1705 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
1706 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
1707 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
1708 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
1710 rinvsq00 = gmx_mm256_inv_ps(rsq00);
1711 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1712 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1713 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
1714 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1715 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1716 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
1717 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
1718 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
1719 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
1721 fjx0 = _mm256_setzero_ps();
1722 fjy0 = _mm256_setzero_ps();
1723 fjz0 = _mm256_setzero_ps();
1724 fjx1 = _mm256_setzero_ps();
1725 fjy1 = _mm256_setzero_ps();
1726 fjz1 = _mm256_setzero_ps();
1727 fjx2 = _mm256_setzero_ps();
1728 fjy2 = _mm256_setzero_ps();
1729 fjz2 = _mm256_setzero_ps();
1730 fjx3 = _mm256_setzero_ps();
1731 fjy3 = _mm256_setzero_ps();
1732 fjz3 = _mm256_setzero_ps();
1734 /**************************
1735 * CALCULATE INTERACTIONS *
1736 **************************/
1738 /* LENNARD-JONES DISPERSION/REPULSION */
1740 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1741 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1745 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1747 /* Calculate temporary vectorial force */
1748 tx = _mm256_mul_ps(fscal,dx00);
1749 ty = _mm256_mul_ps(fscal,dy00);
1750 tz = _mm256_mul_ps(fscal,dz00);
1752 /* Update vectorial force */
1753 fix0 = _mm256_add_ps(fix0,tx);
1754 fiy0 = _mm256_add_ps(fiy0,ty);
1755 fiz0 = _mm256_add_ps(fiz0,tz);
1757 fjx0 = _mm256_add_ps(fjx0,tx);
1758 fjy0 = _mm256_add_ps(fjy0,ty);
1759 fjz0 = _mm256_add_ps(fjz0,tz);
1761 /**************************
1762 * CALCULATE INTERACTIONS *
1763 **************************/
1765 /* COULOMB ELECTROSTATICS */
1766 velec = _mm256_mul_ps(qq11,rinv11);
1767 felec = _mm256_mul_ps(velec,rinvsq11);
1771 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1773 /* Calculate temporary vectorial force */
1774 tx = _mm256_mul_ps(fscal,dx11);
1775 ty = _mm256_mul_ps(fscal,dy11);
1776 tz = _mm256_mul_ps(fscal,dz11);
1778 /* Update vectorial force */
1779 fix1 = _mm256_add_ps(fix1,tx);
1780 fiy1 = _mm256_add_ps(fiy1,ty);
1781 fiz1 = _mm256_add_ps(fiz1,tz);
1783 fjx1 = _mm256_add_ps(fjx1,tx);
1784 fjy1 = _mm256_add_ps(fjy1,ty);
1785 fjz1 = _mm256_add_ps(fjz1,tz);
1787 /**************************
1788 * CALCULATE INTERACTIONS *
1789 **************************/
1791 /* COULOMB ELECTROSTATICS */
1792 velec = _mm256_mul_ps(qq12,rinv12);
1793 felec = _mm256_mul_ps(velec,rinvsq12);
1797 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1799 /* Calculate temporary vectorial force */
1800 tx = _mm256_mul_ps(fscal,dx12);
1801 ty = _mm256_mul_ps(fscal,dy12);
1802 tz = _mm256_mul_ps(fscal,dz12);
1804 /* Update vectorial force */
1805 fix1 = _mm256_add_ps(fix1,tx);
1806 fiy1 = _mm256_add_ps(fiy1,ty);
1807 fiz1 = _mm256_add_ps(fiz1,tz);
1809 fjx2 = _mm256_add_ps(fjx2,tx);
1810 fjy2 = _mm256_add_ps(fjy2,ty);
1811 fjz2 = _mm256_add_ps(fjz2,tz);
1813 /**************************
1814 * CALCULATE INTERACTIONS *
1815 **************************/
1817 /* COULOMB ELECTROSTATICS */
1818 velec = _mm256_mul_ps(qq13,rinv13);
1819 felec = _mm256_mul_ps(velec,rinvsq13);
1823 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1825 /* Calculate temporary vectorial force */
1826 tx = _mm256_mul_ps(fscal,dx13);
1827 ty = _mm256_mul_ps(fscal,dy13);
1828 tz = _mm256_mul_ps(fscal,dz13);
1830 /* Update vectorial force */
1831 fix1 = _mm256_add_ps(fix1,tx);
1832 fiy1 = _mm256_add_ps(fiy1,ty);
1833 fiz1 = _mm256_add_ps(fiz1,tz);
1835 fjx3 = _mm256_add_ps(fjx3,tx);
1836 fjy3 = _mm256_add_ps(fjy3,ty);
1837 fjz3 = _mm256_add_ps(fjz3,tz);
1839 /**************************
1840 * CALCULATE INTERACTIONS *
1841 **************************/
1843 /* COULOMB ELECTROSTATICS */
1844 velec = _mm256_mul_ps(qq21,rinv21);
1845 felec = _mm256_mul_ps(velec,rinvsq21);
1849 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1851 /* Calculate temporary vectorial force */
1852 tx = _mm256_mul_ps(fscal,dx21);
1853 ty = _mm256_mul_ps(fscal,dy21);
1854 tz = _mm256_mul_ps(fscal,dz21);
1856 /* Update vectorial force */
1857 fix2 = _mm256_add_ps(fix2,tx);
1858 fiy2 = _mm256_add_ps(fiy2,ty);
1859 fiz2 = _mm256_add_ps(fiz2,tz);
1861 fjx1 = _mm256_add_ps(fjx1,tx);
1862 fjy1 = _mm256_add_ps(fjy1,ty);
1863 fjz1 = _mm256_add_ps(fjz1,tz);
1865 /**************************
1866 * CALCULATE INTERACTIONS *
1867 **************************/
1869 /* COULOMB ELECTROSTATICS */
1870 velec = _mm256_mul_ps(qq22,rinv22);
1871 felec = _mm256_mul_ps(velec,rinvsq22);
1875 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1877 /* Calculate temporary vectorial force */
1878 tx = _mm256_mul_ps(fscal,dx22);
1879 ty = _mm256_mul_ps(fscal,dy22);
1880 tz = _mm256_mul_ps(fscal,dz22);
1882 /* Update vectorial force */
1883 fix2 = _mm256_add_ps(fix2,tx);
1884 fiy2 = _mm256_add_ps(fiy2,ty);
1885 fiz2 = _mm256_add_ps(fiz2,tz);
1887 fjx2 = _mm256_add_ps(fjx2,tx);
1888 fjy2 = _mm256_add_ps(fjy2,ty);
1889 fjz2 = _mm256_add_ps(fjz2,tz);
1891 /**************************
1892 * CALCULATE INTERACTIONS *
1893 **************************/
1895 /* COULOMB ELECTROSTATICS */
1896 velec = _mm256_mul_ps(qq23,rinv23);
1897 felec = _mm256_mul_ps(velec,rinvsq23);
1901 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1903 /* Calculate temporary vectorial force */
1904 tx = _mm256_mul_ps(fscal,dx23);
1905 ty = _mm256_mul_ps(fscal,dy23);
1906 tz = _mm256_mul_ps(fscal,dz23);
1908 /* Update vectorial force */
1909 fix2 = _mm256_add_ps(fix2,tx);
1910 fiy2 = _mm256_add_ps(fiy2,ty);
1911 fiz2 = _mm256_add_ps(fiz2,tz);
1913 fjx3 = _mm256_add_ps(fjx3,tx);
1914 fjy3 = _mm256_add_ps(fjy3,ty);
1915 fjz3 = _mm256_add_ps(fjz3,tz);
1917 /**************************
1918 * CALCULATE INTERACTIONS *
1919 **************************/
1921 /* COULOMB ELECTROSTATICS */
1922 velec = _mm256_mul_ps(qq31,rinv31);
1923 felec = _mm256_mul_ps(velec,rinvsq31);
1927 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1929 /* Calculate temporary vectorial force */
1930 tx = _mm256_mul_ps(fscal,dx31);
1931 ty = _mm256_mul_ps(fscal,dy31);
1932 tz = _mm256_mul_ps(fscal,dz31);
1934 /* Update vectorial force */
1935 fix3 = _mm256_add_ps(fix3,tx);
1936 fiy3 = _mm256_add_ps(fiy3,ty);
1937 fiz3 = _mm256_add_ps(fiz3,tz);
1939 fjx1 = _mm256_add_ps(fjx1,tx);
1940 fjy1 = _mm256_add_ps(fjy1,ty);
1941 fjz1 = _mm256_add_ps(fjz1,tz);
1943 /**************************
1944 * CALCULATE INTERACTIONS *
1945 **************************/
1947 /* COULOMB ELECTROSTATICS */
1948 velec = _mm256_mul_ps(qq32,rinv32);
1949 felec = _mm256_mul_ps(velec,rinvsq32);
1953 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1955 /* Calculate temporary vectorial force */
1956 tx = _mm256_mul_ps(fscal,dx32);
1957 ty = _mm256_mul_ps(fscal,dy32);
1958 tz = _mm256_mul_ps(fscal,dz32);
1960 /* Update vectorial force */
1961 fix3 = _mm256_add_ps(fix3,tx);
1962 fiy3 = _mm256_add_ps(fiy3,ty);
1963 fiz3 = _mm256_add_ps(fiz3,tz);
1965 fjx2 = _mm256_add_ps(fjx2,tx);
1966 fjy2 = _mm256_add_ps(fjy2,ty);
1967 fjz2 = _mm256_add_ps(fjz2,tz);
1969 /**************************
1970 * CALCULATE INTERACTIONS *
1971 **************************/
1973 /* COULOMB ELECTROSTATICS */
1974 velec = _mm256_mul_ps(qq33,rinv33);
1975 felec = _mm256_mul_ps(velec,rinvsq33);
1979 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1981 /* Calculate temporary vectorial force */
1982 tx = _mm256_mul_ps(fscal,dx33);
1983 ty = _mm256_mul_ps(fscal,dy33);
1984 tz = _mm256_mul_ps(fscal,dz33);
1986 /* Update vectorial force */
1987 fix3 = _mm256_add_ps(fix3,tx);
1988 fiy3 = _mm256_add_ps(fiy3,ty);
1989 fiz3 = _mm256_add_ps(fiz3,tz);
1991 fjx3 = _mm256_add_ps(fjx3,tx);
1992 fjy3 = _mm256_add_ps(fjy3,ty);
1993 fjz3 = _mm256_add_ps(fjz3,tz);
1995 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1996 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1997 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1998 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1999 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
2000 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
2001 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
2002 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
2004 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
2005 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2006 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2008 /* Inner loop uses 264 flops */
2011 /* End of innermost loop */
2013 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2014 f+i_coord_offset,fshift+i_shift_offset);
2016 /* Increment number of inner iterations */
2017 inneriter += j_index_end - j_index_start;
2019 /* Outer loop uses 24 flops */
2022 /* Increment number of outer iterations */
2025 /* Update outer/inner flops */
2027 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*264);