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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_ElecEw_VdwLJ_GeomP1P1_VF_avx_256_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LennardJones
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwLJ_GeomP1P1_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 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
91 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
96 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
99 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
100 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
102 __m128i ewitab_lo,ewitab_hi;
103 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
104 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
106 __m256 dummy_mask,cutoff_mask;
107 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
108 __m256 one = _mm256_set1_ps(1.0);
109 __m256 two = _mm256_set1_ps(2.0);
115 jindex = nlist->jindex;
117 shiftidx = nlist->shift;
119 shiftvec = fr->shift_vec[0];
120 fshift = fr->fshift[0];
121 facel = _mm256_set1_ps(fr->epsfac);
122 charge = mdatoms->chargeA;
123 nvdwtype = fr->ntype;
125 vdwtype = mdatoms->typeA;
127 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
128 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
129 beta2 = _mm256_mul_ps(beta,beta);
130 beta3 = _mm256_mul_ps(beta,beta2);
132 ewtab = fr->ic->tabq_coul_FDV0;
133 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
134 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
136 /* Avoid stupid compiler warnings */
137 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
150 for(iidx=0;iidx<4*DIM;iidx++)
155 /* Start outer loop over neighborlists */
156 for(iidx=0; iidx<nri; iidx++)
158 /* Load shift vector for this list */
159 i_shift_offset = DIM*shiftidx[iidx];
161 /* Load limits for loop over neighbors */
162 j_index_start = jindex[iidx];
163 j_index_end = jindex[iidx+1];
165 /* Get outer coordinate index */
167 i_coord_offset = DIM*inr;
169 /* Load i particle coords and add shift vector */
170 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
172 fix0 = _mm256_setzero_ps();
173 fiy0 = _mm256_setzero_ps();
174 fiz0 = _mm256_setzero_ps();
176 /* Load parameters for i particles */
177 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
178 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
180 /* Reset potential sums */
181 velecsum = _mm256_setzero_ps();
182 vvdwsum = _mm256_setzero_ps();
184 /* Start inner kernel loop */
185 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
188 /* Get j neighbor index, and coordinate index */
197 j_coord_offsetA = DIM*jnrA;
198 j_coord_offsetB = DIM*jnrB;
199 j_coord_offsetC = DIM*jnrC;
200 j_coord_offsetD = DIM*jnrD;
201 j_coord_offsetE = DIM*jnrE;
202 j_coord_offsetF = DIM*jnrF;
203 j_coord_offsetG = DIM*jnrG;
204 j_coord_offsetH = DIM*jnrH;
206 /* load j atom coordinates */
207 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
208 x+j_coord_offsetC,x+j_coord_offsetD,
209 x+j_coord_offsetE,x+j_coord_offsetF,
210 x+j_coord_offsetG,x+j_coord_offsetH,
213 /* Calculate displacement vector */
214 dx00 = _mm256_sub_ps(ix0,jx0);
215 dy00 = _mm256_sub_ps(iy0,jy0);
216 dz00 = _mm256_sub_ps(iz0,jz0);
218 /* Calculate squared distance and things based on it */
219 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
221 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
223 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
225 /* Load parameters for j particles */
226 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
227 charge+jnrC+0,charge+jnrD+0,
228 charge+jnrE+0,charge+jnrF+0,
229 charge+jnrG+0,charge+jnrH+0);
230 vdwjidx0A = 2*vdwtype[jnrA+0];
231 vdwjidx0B = 2*vdwtype[jnrB+0];
232 vdwjidx0C = 2*vdwtype[jnrC+0];
233 vdwjidx0D = 2*vdwtype[jnrD+0];
234 vdwjidx0E = 2*vdwtype[jnrE+0];
235 vdwjidx0F = 2*vdwtype[jnrF+0];
236 vdwjidx0G = 2*vdwtype[jnrG+0];
237 vdwjidx0H = 2*vdwtype[jnrH+0];
239 /**************************
240 * CALCULATE INTERACTIONS *
241 **************************/
243 r00 = _mm256_mul_ps(rsq00,rinv00);
245 /* Compute parameters for interactions between i and j atoms */
246 qq00 = _mm256_mul_ps(iq0,jq0);
247 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
248 vdwioffsetptr0+vdwjidx0B,
249 vdwioffsetptr0+vdwjidx0C,
250 vdwioffsetptr0+vdwjidx0D,
251 vdwioffsetptr0+vdwjidx0E,
252 vdwioffsetptr0+vdwjidx0F,
253 vdwioffsetptr0+vdwjidx0G,
254 vdwioffsetptr0+vdwjidx0H,
257 /* EWALD ELECTROSTATICS */
259 /* Analytical PME correction */
260 zeta2 = _mm256_mul_ps(beta2,rsq00);
261 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
262 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
263 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
264 felec = _mm256_mul_ps(qq00,felec);
265 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
266 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
267 velec = _mm256_sub_ps(rinv00,pmecorrV);
268 velec = _mm256_mul_ps(qq00,velec);
270 /* LENNARD-JONES DISPERSION/REPULSION */
272 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
273 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
274 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
275 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
276 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
278 /* Update potential sum for this i atom from the interaction with this j atom. */
279 velecsum = _mm256_add_ps(velecsum,velec);
280 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
282 fscal = _mm256_add_ps(felec,fvdw);
284 /* Calculate temporary vectorial force */
285 tx = _mm256_mul_ps(fscal,dx00);
286 ty = _mm256_mul_ps(fscal,dy00);
287 tz = _mm256_mul_ps(fscal,dz00);
289 /* Update vectorial force */
290 fix0 = _mm256_add_ps(fix0,tx);
291 fiy0 = _mm256_add_ps(fiy0,ty);
292 fiz0 = _mm256_add_ps(fiz0,tz);
294 fjptrA = f+j_coord_offsetA;
295 fjptrB = f+j_coord_offsetB;
296 fjptrC = f+j_coord_offsetC;
297 fjptrD = f+j_coord_offsetD;
298 fjptrE = f+j_coord_offsetE;
299 fjptrF = f+j_coord_offsetF;
300 fjptrG = f+j_coord_offsetG;
301 fjptrH = f+j_coord_offsetH;
302 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
304 /* Inner loop uses 96 flops */
310 /* Get j neighbor index, and coordinate index */
311 jnrlistA = jjnr[jidx];
312 jnrlistB = jjnr[jidx+1];
313 jnrlistC = jjnr[jidx+2];
314 jnrlistD = jjnr[jidx+3];
315 jnrlistE = jjnr[jidx+4];
316 jnrlistF = jjnr[jidx+5];
317 jnrlistG = jjnr[jidx+6];
318 jnrlistH = jjnr[jidx+7];
319 /* Sign of each element will be negative for non-real atoms.
320 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
321 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
323 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
324 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
326 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
327 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
328 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
329 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
330 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
331 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
332 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
333 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
334 j_coord_offsetA = DIM*jnrA;
335 j_coord_offsetB = DIM*jnrB;
336 j_coord_offsetC = DIM*jnrC;
337 j_coord_offsetD = DIM*jnrD;
338 j_coord_offsetE = DIM*jnrE;
339 j_coord_offsetF = DIM*jnrF;
340 j_coord_offsetG = DIM*jnrG;
341 j_coord_offsetH = DIM*jnrH;
343 /* load j atom coordinates */
344 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
345 x+j_coord_offsetC,x+j_coord_offsetD,
346 x+j_coord_offsetE,x+j_coord_offsetF,
347 x+j_coord_offsetG,x+j_coord_offsetH,
350 /* Calculate displacement vector */
351 dx00 = _mm256_sub_ps(ix0,jx0);
352 dy00 = _mm256_sub_ps(iy0,jy0);
353 dz00 = _mm256_sub_ps(iz0,jz0);
355 /* Calculate squared distance and things based on it */
356 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
358 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
360 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
362 /* Load parameters for j particles */
363 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
364 charge+jnrC+0,charge+jnrD+0,
365 charge+jnrE+0,charge+jnrF+0,
366 charge+jnrG+0,charge+jnrH+0);
367 vdwjidx0A = 2*vdwtype[jnrA+0];
368 vdwjidx0B = 2*vdwtype[jnrB+0];
369 vdwjidx0C = 2*vdwtype[jnrC+0];
370 vdwjidx0D = 2*vdwtype[jnrD+0];
371 vdwjidx0E = 2*vdwtype[jnrE+0];
372 vdwjidx0F = 2*vdwtype[jnrF+0];
373 vdwjidx0G = 2*vdwtype[jnrG+0];
374 vdwjidx0H = 2*vdwtype[jnrH+0];
376 /**************************
377 * CALCULATE INTERACTIONS *
378 **************************/
380 r00 = _mm256_mul_ps(rsq00,rinv00);
381 r00 = _mm256_andnot_ps(dummy_mask,r00);
383 /* Compute parameters for interactions between i and j atoms */
384 qq00 = _mm256_mul_ps(iq0,jq0);
385 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
386 vdwioffsetptr0+vdwjidx0B,
387 vdwioffsetptr0+vdwjidx0C,
388 vdwioffsetptr0+vdwjidx0D,
389 vdwioffsetptr0+vdwjidx0E,
390 vdwioffsetptr0+vdwjidx0F,
391 vdwioffsetptr0+vdwjidx0G,
392 vdwioffsetptr0+vdwjidx0H,
395 /* EWALD ELECTROSTATICS */
397 /* Analytical PME correction */
398 zeta2 = _mm256_mul_ps(beta2,rsq00);
399 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
400 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
401 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
402 felec = _mm256_mul_ps(qq00,felec);
403 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
404 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
405 velec = _mm256_sub_ps(rinv00,pmecorrV);
406 velec = _mm256_mul_ps(qq00,velec);
408 /* LENNARD-JONES DISPERSION/REPULSION */
410 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
411 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
412 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
413 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
414 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
416 /* Update potential sum for this i atom from the interaction with this j atom. */
417 velec = _mm256_andnot_ps(dummy_mask,velec);
418 velecsum = _mm256_add_ps(velecsum,velec);
419 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
420 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
422 fscal = _mm256_add_ps(felec,fvdw);
424 fscal = _mm256_andnot_ps(dummy_mask,fscal);
426 /* Calculate temporary vectorial force */
427 tx = _mm256_mul_ps(fscal,dx00);
428 ty = _mm256_mul_ps(fscal,dy00);
429 tz = _mm256_mul_ps(fscal,dz00);
431 /* Update vectorial force */
432 fix0 = _mm256_add_ps(fix0,tx);
433 fiy0 = _mm256_add_ps(fiy0,ty);
434 fiz0 = _mm256_add_ps(fiz0,tz);
436 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
437 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
438 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
439 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
440 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
441 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
442 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
443 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
444 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
446 /* Inner loop uses 97 flops */
449 /* End of innermost loop */
451 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
452 f+i_coord_offset,fshift+i_shift_offset);
455 /* Update potential energies */
456 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
457 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
459 /* Increment number of inner iterations */
460 inneriter += j_index_end - j_index_start;
462 /* Outer loop uses 9 flops */
465 /* Increment number of outer iterations */
468 /* Update outer/inner flops */
470 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*97);
473 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_avx_256_single
474 * Electrostatics interaction: Ewald
475 * VdW interaction: LennardJones
476 * Geometry: Particle-Particle
477 * Calculate force/pot: Force
480 nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_avx_256_single
481 (t_nblist * gmx_restrict nlist,
482 rvec * gmx_restrict xx,
483 rvec * gmx_restrict ff,
484 t_forcerec * gmx_restrict fr,
485 t_mdatoms * gmx_restrict mdatoms,
486 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
487 t_nrnb * gmx_restrict nrnb)
489 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
490 * just 0 for non-waters.
491 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
492 * jnr indices corresponding to data put in the four positions in the SIMD register.
494 int i_shift_offset,i_coord_offset,outeriter,inneriter;
495 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
496 int jnrA,jnrB,jnrC,jnrD;
497 int jnrE,jnrF,jnrG,jnrH;
498 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
499 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
500 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
501 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
502 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
504 real *shiftvec,*fshift,*x,*f;
505 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
507 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
508 real * vdwioffsetptr0;
509 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
510 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
511 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
512 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
513 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
516 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
519 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
520 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
522 __m128i ewitab_lo,ewitab_hi;
523 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
524 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
526 __m256 dummy_mask,cutoff_mask;
527 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
528 __m256 one = _mm256_set1_ps(1.0);
529 __m256 two = _mm256_set1_ps(2.0);
535 jindex = nlist->jindex;
537 shiftidx = nlist->shift;
539 shiftvec = fr->shift_vec[0];
540 fshift = fr->fshift[0];
541 facel = _mm256_set1_ps(fr->epsfac);
542 charge = mdatoms->chargeA;
543 nvdwtype = fr->ntype;
545 vdwtype = mdatoms->typeA;
547 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
548 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
549 beta2 = _mm256_mul_ps(beta,beta);
550 beta3 = _mm256_mul_ps(beta,beta2);
552 ewtab = fr->ic->tabq_coul_F;
553 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
554 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
556 /* Avoid stupid compiler warnings */
557 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
570 for(iidx=0;iidx<4*DIM;iidx++)
575 /* Start outer loop over neighborlists */
576 for(iidx=0; iidx<nri; iidx++)
578 /* Load shift vector for this list */
579 i_shift_offset = DIM*shiftidx[iidx];
581 /* Load limits for loop over neighbors */
582 j_index_start = jindex[iidx];
583 j_index_end = jindex[iidx+1];
585 /* Get outer coordinate index */
587 i_coord_offset = DIM*inr;
589 /* Load i particle coords and add shift vector */
590 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
592 fix0 = _mm256_setzero_ps();
593 fiy0 = _mm256_setzero_ps();
594 fiz0 = _mm256_setzero_ps();
596 /* Load parameters for i particles */
597 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
598 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
600 /* Start inner kernel loop */
601 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
604 /* Get j neighbor index, and coordinate index */
613 j_coord_offsetA = DIM*jnrA;
614 j_coord_offsetB = DIM*jnrB;
615 j_coord_offsetC = DIM*jnrC;
616 j_coord_offsetD = DIM*jnrD;
617 j_coord_offsetE = DIM*jnrE;
618 j_coord_offsetF = DIM*jnrF;
619 j_coord_offsetG = DIM*jnrG;
620 j_coord_offsetH = DIM*jnrH;
622 /* load j atom coordinates */
623 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
624 x+j_coord_offsetC,x+j_coord_offsetD,
625 x+j_coord_offsetE,x+j_coord_offsetF,
626 x+j_coord_offsetG,x+j_coord_offsetH,
629 /* Calculate displacement vector */
630 dx00 = _mm256_sub_ps(ix0,jx0);
631 dy00 = _mm256_sub_ps(iy0,jy0);
632 dz00 = _mm256_sub_ps(iz0,jz0);
634 /* Calculate squared distance and things based on it */
635 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
637 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
639 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
641 /* Load parameters for j particles */
642 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
643 charge+jnrC+0,charge+jnrD+0,
644 charge+jnrE+0,charge+jnrF+0,
645 charge+jnrG+0,charge+jnrH+0);
646 vdwjidx0A = 2*vdwtype[jnrA+0];
647 vdwjidx0B = 2*vdwtype[jnrB+0];
648 vdwjidx0C = 2*vdwtype[jnrC+0];
649 vdwjidx0D = 2*vdwtype[jnrD+0];
650 vdwjidx0E = 2*vdwtype[jnrE+0];
651 vdwjidx0F = 2*vdwtype[jnrF+0];
652 vdwjidx0G = 2*vdwtype[jnrG+0];
653 vdwjidx0H = 2*vdwtype[jnrH+0];
655 /**************************
656 * CALCULATE INTERACTIONS *
657 **************************/
659 r00 = _mm256_mul_ps(rsq00,rinv00);
661 /* Compute parameters for interactions between i and j atoms */
662 qq00 = _mm256_mul_ps(iq0,jq0);
663 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
664 vdwioffsetptr0+vdwjidx0B,
665 vdwioffsetptr0+vdwjidx0C,
666 vdwioffsetptr0+vdwjidx0D,
667 vdwioffsetptr0+vdwjidx0E,
668 vdwioffsetptr0+vdwjidx0F,
669 vdwioffsetptr0+vdwjidx0G,
670 vdwioffsetptr0+vdwjidx0H,
673 /* EWALD ELECTROSTATICS */
675 /* Analytical PME correction */
676 zeta2 = _mm256_mul_ps(beta2,rsq00);
677 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
678 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
679 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
680 felec = _mm256_mul_ps(qq00,felec);
682 /* LENNARD-JONES DISPERSION/REPULSION */
684 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
685 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
687 fscal = _mm256_add_ps(felec,fvdw);
689 /* Calculate temporary vectorial force */
690 tx = _mm256_mul_ps(fscal,dx00);
691 ty = _mm256_mul_ps(fscal,dy00);
692 tz = _mm256_mul_ps(fscal,dz00);
694 /* Update vectorial force */
695 fix0 = _mm256_add_ps(fix0,tx);
696 fiy0 = _mm256_add_ps(fiy0,ty);
697 fiz0 = _mm256_add_ps(fiz0,tz);
699 fjptrA = f+j_coord_offsetA;
700 fjptrB = f+j_coord_offsetB;
701 fjptrC = f+j_coord_offsetC;
702 fjptrD = f+j_coord_offsetD;
703 fjptrE = f+j_coord_offsetE;
704 fjptrF = f+j_coord_offsetF;
705 fjptrG = f+j_coord_offsetG;
706 fjptrH = f+j_coord_offsetH;
707 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
709 /* Inner loop uses 63 flops */
715 /* Get j neighbor index, and coordinate index */
716 jnrlistA = jjnr[jidx];
717 jnrlistB = jjnr[jidx+1];
718 jnrlistC = jjnr[jidx+2];
719 jnrlistD = jjnr[jidx+3];
720 jnrlistE = jjnr[jidx+4];
721 jnrlistF = jjnr[jidx+5];
722 jnrlistG = jjnr[jidx+6];
723 jnrlistH = jjnr[jidx+7];
724 /* Sign of each element will be negative for non-real atoms.
725 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
726 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
728 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
729 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
731 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
732 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
733 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
734 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
735 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
736 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
737 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
738 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
739 j_coord_offsetA = DIM*jnrA;
740 j_coord_offsetB = DIM*jnrB;
741 j_coord_offsetC = DIM*jnrC;
742 j_coord_offsetD = DIM*jnrD;
743 j_coord_offsetE = DIM*jnrE;
744 j_coord_offsetF = DIM*jnrF;
745 j_coord_offsetG = DIM*jnrG;
746 j_coord_offsetH = DIM*jnrH;
748 /* load j atom coordinates */
749 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
750 x+j_coord_offsetC,x+j_coord_offsetD,
751 x+j_coord_offsetE,x+j_coord_offsetF,
752 x+j_coord_offsetG,x+j_coord_offsetH,
755 /* Calculate displacement vector */
756 dx00 = _mm256_sub_ps(ix0,jx0);
757 dy00 = _mm256_sub_ps(iy0,jy0);
758 dz00 = _mm256_sub_ps(iz0,jz0);
760 /* Calculate squared distance and things based on it */
761 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
763 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
765 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
767 /* Load parameters for j particles */
768 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
769 charge+jnrC+0,charge+jnrD+0,
770 charge+jnrE+0,charge+jnrF+0,
771 charge+jnrG+0,charge+jnrH+0);
772 vdwjidx0A = 2*vdwtype[jnrA+0];
773 vdwjidx0B = 2*vdwtype[jnrB+0];
774 vdwjidx0C = 2*vdwtype[jnrC+0];
775 vdwjidx0D = 2*vdwtype[jnrD+0];
776 vdwjidx0E = 2*vdwtype[jnrE+0];
777 vdwjidx0F = 2*vdwtype[jnrF+0];
778 vdwjidx0G = 2*vdwtype[jnrG+0];
779 vdwjidx0H = 2*vdwtype[jnrH+0];
781 /**************************
782 * CALCULATE INTERACTIONS *
783 **************************/
785 r00 = _mm256_mul_ps(rsq00,rinv00);
786 r00 = _mm256_andnot_ps(dummy_mask,r00);
788 /* Compute parameters for interactions between i and j atoms */
789 qq00 = _mm256_mul_ps(iq0,jq0);
790 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
791 vdwioffsetptr0+vdwjidx0B,
792 vdwioffsetptr0+vdwjidx0C,
793 vdwioffsetptr0+vdwjidx0D,
794 vdwioffsetptr0+vdwjidx0E,
795 vdwioffsetptr0+vdwjidx0F,
796 vdwioffsetptr0+vdwjidx0G,
797 vdwioffsetptr0+vdwjidx0H,
800 /* EWALD ELECTROSTATICS */
802 /* Analytical PME correction */
803 zeta2 = _mm256_mul_ps(beta2,rsq00);
804 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
805 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
806 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
807 felec = _mm256_mul_ps(qq00,felec);
809 /* LENNARD-JONES DISPERSION/REPULSION */
811 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
812 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
814 fscal = _mm256_add_ps(felec,fvdw);
816 fscal = _mm256_andnot_ps(dummy_mask,fscal);
818 /* Calculate temporary vectorial force */
819 tx = _mm256_mul_ps(fscal,dx00);
820 ty = _mm256_mul_ps(fscal,dy00);
821 tz = _mm256_mul_ps(fscal,dz00);
823 /* Update vectorial force */
824 fix0 = _mm256_add_ps(fix0,tx);
825 fiy0 = _mm256_add_ps(fiy0,ty);
826 fiz0 = _mm256_add_ps(fiz0,tz);
828 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
829 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
830 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
831 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
832 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
833 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
834 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
835 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
836 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
838 /* Inner loop uses 64 flops */
841 /* End of innermost loop */
843 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
844 f+i_coord_offset,fshift+i_shift_offset);
846 /* Increment number of inner iterations */
847 inneriter += j_index_end - j_index_start;
849 /* Outer loop uses 7 flops */
852 /* Increment number of outer iterations */
855 /* Update outer/inner flops */
857 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*64);