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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_ElecEw_VdwLJ_GeomP1P1_VF_avx_256_single
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LennardJones
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwLJ_GeomP1P1_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 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
89 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
91 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
94 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
97 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
98 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
100 __m128i ewitab_lo,ewitab_hi;
101 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
102 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
104 __m256 dummy_mask,cutoff_mask;
105 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
106 __m256 one = _mm256_set1_ps(1.0);
107 __m256 two = _mm256_set1_ps(2.0);
113 jindex = nlist->jindex;
115 shiftidx = nlist->shift;
117 shiftvec = fr->shift_vec[0];
118 fshift = fr->fshift[0];
119 facel = _mm256_set1_ps(fr->epsfac);
120 charge = mdatoms->chargeA;
121 nvdwtype = fr->ntype;
123 vdwtype = mdatoms->typeA;
125 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
126 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
127 beta2 = _mm256_mul_ps(beta,beta);
128 beta3 = _mm256_mul_ps(beta,beta2);
130 ewtab = fr->ic->tabq_coul_FDV0;
131 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
132 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
134 /* Avoid stupid compiler warnings */
135 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
148 for(iidx=0;iidx<4*DIM;iidx++)
153 /* Start outer loop over neighborlists */
154 for(iidx=0; iidx<nri; iidx++)
156 /* Load shift vector for this list */
157 i_shift_offset = DIM*shiftidx[iidx];
159 /* Load limits for loop over neighbors */
160 j_index_start = jindex[iidx];
161 j_index_end = jindex[iidx+1];
163 /* Get outer coordinate index */
165 i_coord_offset = DIM*inr;
167 /* Load i particle coords and add shift vector */
168 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
170 fix0 = _mm256_setzero_ps();
171 fiy0 = _mm256_setzero_ps();
172 fiz0 = _mm256_setzero_ps();
174 /* Load parameters for i particles */
175 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
176 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
178 /* Reset potential sums */
179 velecsum = _mm256_setzero_ps();
180 vvdwsum = _mm256_setzero_ps();
182 /* Start inner kernel loop */
183 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
186 /* Get j neighbor index, and coordinate index */
195 j_coord_offsetA = DIM*jnrA;
196 j_coord_offsetB = DIM*jnrB;
197 j_coord_offsetC = DIM*jnrC;
198 j_coord_offsetD = DIM*jnrD;
199 j_coord_offsetE = DIM*jnrE;
200 j_coord_offsetF = DIM*jnrF;
201 j_coord_offsetG = DIM*jnrG;
202 j_coord_offsetH = DIM*jnrH;
204 /* load j atom coordinates */
205 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
206 x+j_coord_offsetC,x+j_coord_offsetD,
207 x+j_coord_offsetE,x+j_coord_offsetF,
208 x+j_coord_offsetG,x+j_coord_offsetH,
211 /* Calculate displacement vector */
212 dx00 = _mm256_sub_ps(ix0,jx0);
213 dy00 = _mm256_sub_ps(iy0,jy0);
214 dz00 = _mm256_sub_ps(iz0,jz0);
216 /* Calculate squared distance and things based on it */
217 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
219 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
221 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
223 /* Load parameters for j particles */
224 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
225 charge+jnrC+0,charge+jnrD+0,
226 charge+jnrE+0,charge+jnrF+0,
227 charge+jnrG+0,charge+jnrH+0);
228 vdwjidx0A = 2*vdwtype[jnrA+0];
229 vdwjidx0B = 2*vdwtype[jnrB+0];
230 vdwjidx0C = 2*vdwtype[jnrC+0];
231 vdwjidx0D = 2*vdwtype[jnrD+0];
232 vdwjidx0E = 2*vdwtype[jnrE+0];
233 vdwjidx0F = 2*vdwtype[jnrF+0];
234 vdwjidx0G = 2*vdwtype[jnrG+0];
235 vdwjidx0H = 2*vdwtype[jnrH+0];
237 /**************************
238 * CALCULATE INTERACTIONS *
239 **************************/
241 r00 = _mm256_mul_ps(rsq00,rinv00);
243 /* Compute parameters for interactions between i and j atoms */
244 qq00 = _mm256_mul_ps(iq0,jq0);
245 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
246 vdwioffsetptr0+vdwjidx0B,
247 vdwioffsetptr0+vdwjidx0C,
248 vdwioffsetptr0+vdwjidx0D,
249 vdwioffsetptr0+vdwjidx0E,
250 vdwioffsetptr0+vdwjidx0F,
251 vdwioffsetptr0+vdwjidx0G,
252 vdwioffsetptr0+vdwjidx0H,
255 /* EWALD ELECTROSTATICS */
257 /* Analytical PME correction */
258 zeta2 = _mm256_mul_ps(beta2,rsq00);
259 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
260 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
261 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
262 felec = _mm256_mul_ps(qq00,felec);
263 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
264 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
265 velec = _mm256_sub_ps(rinv00,pmecorrV);
266 velec = _mm256_mul_ps(qq00,velec);
268 /* LENNARD-JONES DISPERSION/REPULSION */
270 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
271 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
272 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
273 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
274 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
276 /* Update potential sum for this i atom from the interaction with this j atom. */
277 velecsum = _mm256_add_ps(velecsum,velec);
278 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
280 fscal = _mm256_add_ps(felec,fvdw);
282 /* Calculate temporary vectorial force */
283 tx = _mm256_mul_ps(fscal,dx00);
284 ty = _mm256_mul_ps(fscal,dy00);
285 tz = _mm256_mul_ps(fscal,dz00);
287 /* Update vectorial force */
288 fix0 = _mm256_add_ps(fix0,tx);
289 fiy0 = _mm256_add_ps(fiy0,ty);
290 fiz0 = _mm256_add_ps(fiz0,tz);
292 fjptrA = f+j_coord_offsetA;
293 fjptrB = f+j_coord_offsetB;
294 fjptrC = f+j_coord_offsetC;
295 fjptrD = f+j_coord_offsetD;
296 fjptrE = f+j_coord_offsetE;
297 fjptrF = f+j_coord_offsetF;
298 fjptrG = f+j_coord_offsetG;
299 fjptrH = f+j_coord_offsetH;
300 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
302 /* Inner loop uses 96 flops */
308 /* Get j neighbor index, and coordinate index */
309 jnrlistA = jjnr[jidx];
310 jnrlistB = jjnr[jidx+1];
311 jnrlistC = jjnr[jidx+2];
312 jnrlistD = jjnr[jidx+3];
313 jnrlistE = jjnr[jidx+4];
314 jnrlistF = jjnr[jidx+5];
315 jnrlistG = jjnr[jidx+6];
316 jnrlistH = jjnr[jidx+7];
317 /* Sign of each element will be negative for non-real atoms.
318 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
319 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
321 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
322 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
324 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
325 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
326 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
327 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
328 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
329 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
330 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
331 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
332 j_coord_offsetA = DIM*jnrA;
333 j_coord_offsetB = DIM*jnrB;
334 j_coord_offsetC = DIM*jnrC;
335 j_coord_offsetD = DIM*jnrD;
336 j_coord_offsetE = DIM*jnrE;
337 j_coord_offsetF = DIM*jnrF;
338 j_coord_offsetG = DIM*jnrG;
339 j_coord_offsetH = DIM*jnrH;
341 /* load j atom coordinates */
342 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
343 x+j_coord_offsetC,x+j_coord_offsetD,
344 x+j_coord_offsetE,x+j_coord_offsetF,
345 x+j_coord_offsetG,x+j_coord_offsetH,
348 /* Calculate displacement vector */
349 dx00 = _mm256_sub_ps(ix0,jx0);
350 dy00 = _mm256_sub_ps(iy0,jy0);
351 dz00 = _mm256_sub_ps(iz0,jz0);
353 /* Calculate squared distance and things based on it */
354 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
356 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
358 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
360 /* Load parameters for j particles */
361 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
362 charge+jnrC+0,charge+jnrD+0,
363 charge+jnrE+0,charge+jnrF+0,
364 charge+jnrG+0,charge+jnrH+0);
365 vdwjidx0A = 2*vdwtype[jnrA+0];
366 vdwjidx0B = 2*vdwtype[jnrB+0];
367 vdwjidx0C = 2*vdwtype[jnrC+0];
368 vdwjidx0D = 2*vdwtype[jnrD+0];
369 vdwjidx0E = 2*vdwtype[jnrE+0];
370 vdwjidx0F = 2*vdwtype[jnrF+0];
371 vdwjidx0G = 2*vdwtype[jnrG+0];
372 vdwjidx0H = 2*vdwtype[jnrH+0];
374 /**************************
375 * CALCULATE INTERACTIONS *
376 **************************/
378 r00 = _mm256_mul_ps(rsq00,rinv00);
379 r00 = _mm256_andnot_ps(dummy_mask,r00);
381 /* Compute parameters for interactions between i and j atoms */
382 qq00 = _mm256_mul_ps(iq0,jq0);
383 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
384 vdwioffsetptr0+vdwjidx0B,
385 vdwioffsetptr0+vdwjidx0C,
386 vdwioffsetptr0+vdwjidx0D,
387 vdwioffsetptr0+vdwjidx0E,
388 vdwioffsetptr0+vdwjidx0F,
389 vdwioffsetptr0+vdwjidx0G,
390 vdwioffsetptr0+vdwjidx0H,
393 /* EWALD ELECTROSTATICS */
395 /* Analytical PME correction */
396 zeta2 = _mm256_mul_ps(beta2,rsq00);
397 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
398 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
399 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
400 felec = _mm256_mul_ps(qq00,felec);
401 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
402 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
403 velec = _mm256_sub_ps(rinv00,pmecorrV);
404 velec = _mm256_mul_ps(qq00,velec);
406 /* LENNARD-JONES DISPERSION/REPULSION */
408 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
409 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
410 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
411 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
412 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
414 /* Update potential sum for this i atom from the interaction with this j atom. */
415 velec = _mm256_andnot_ps(dummy_mask,velec);
416 velecsum = _mm256_add_ps(velecsum,velec);
417 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
418 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
420 fscal = _mm256_add_ps(felec,fvdw);
422 fscal = _mm256_andnot_ps(dummy_mask,fscal);
424 /* Calculate temporary vectorial force */
425 tx = _mm256_mul_ps(fscal,dx00);
426 ty = _mm256_mul_ps(fscal,dy00);
427 tz = _mm256_mul_ps(fscal,dz00);
429 /* Update vectorial force */
430 fix0 = _mm256_add_ps(fix0,tx);
431 fiy0 = _mm256_add_ps(fiy0,ty);
432 fiz0 = _mm256_add_ps(fiz0,tz);
434 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
435 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
436 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
437 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
438 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
439 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
440 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
441 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
442 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
444 /* Inner loop uses 97 flops */
447 /* End of innermost loop */
449 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
450 f+i_coord_offset,fshift+i_shift_offset);
453 /* Update potential energies */
454 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
455 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
457 /* Increment number of inner iterations */
458 inneriter += j_index_end - j_index_start;
460 /* Outer loop uses 9 flops */
463 /* Increment number of outer iterations */
466 /* Update outer/inner flops */
468 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*97);
471 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_avx_256_single
472 * Electrostatics interaction: Ewald
473 * VdW interaction: LennardJones
474 * Geometry: Particle-Particle
475 * Calculate force/pot: Force
478 nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_avx_256_single
479 (t_nblist * gmx_restrict nlist,
480 rvec * gmx_restrict xx,
481 rvec * gmx_restrict ff,
482 t_forcerec * gmx_restrict fr,
483 t_mdatoms * gmx_restrict mdatoms,
484 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
485 t_nrnb * gmx_restrict nrnb)
487 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
488 * just 0 for non-waters.
489 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
490 * jnr indices corresponding to data put in the four positions in the SIMD register.
492 int i_shift_offset,i_coord_offset,outeriter,inneriter;
493 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
494 int jnrA,jnrB,jnrC,jnrD;
495 int jnrE,jnrF,jnrG,jnrH;
496 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
497 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
498 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
499 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
500 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
502 real *shiftvec,*fshift,*x,*f;
503 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
505 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
506 real * vdwioffsetptr0;
507 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
508 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
509 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
510 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
511 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
514 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
517 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
518 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
520 __m128i ewitab_lo,ewitab_hi;
521 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
522 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
524 __m256 dummy_mask,cutoff_mask;
525 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
526 __m256 one = _mm256_set1_ps(1.0);
527 __m256 two = _mm256_set1_ps(2.0);
533 jindex = nlist->jindex;
535 shiftidx = nlist->shift;
537 shiftvec = fr->shift_vec[0];
538 fshift = fr->fshift[0];
539 facel = _mm256_set1_ps(fr->epsfac);
540 charge = mdatoms->chargeA;
541 nvdwtype = fr->ntype;
543 vdwtype = mdatoms->typeA;
545 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
546 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
547 beta2 = _mm256_mul_ps(beta,beta);
548 beta3 = _mm256_mul_ps(beta,beta2);
550 ewtab = fr->ic->tabq_coul_F;
551 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
552 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
554 /* Avoid stupid compiler warnings */
555 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
568 for(iidx=0;iidx<4*DIM;iidx++)
573 /* Start outer loop over neighborlists */
574 for(iidx=0; iidx<nri; iidx++)
576 /* Load shift vector for this list */
577 i_shift_offset = DIM*shiftidx[iidx];
579 /* Load limits for loop over neighbors */
580 j_index_start = jindex[iidx];
581 j_index_end = jindex[iidx+1];
583 /* Get outer coordinate index */
585 i_coord_offset = DIM*inr;
587 /* Load i particle coords and add shift vector */
588 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
590 fix0 = _mm256_setzero_ps();
591 fiy0 = _mm256_setzero_ps();
592 fiz0 = _mm256_setzero_ps();
594 /* Load parameters for i particles */
595 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
596 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
598 /* Start inner kernel loop */
599 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
602 /* Get j neighbor index, and coordinate index */
611 j_coord_offsetA = DIM*jnrA;
612 j_coord_offsetB = DIM*jnrB;
613 j_coord_offsetC = DIM*jnrC;
614 j_coord_offsetD = DIM*jnrD;
615 j_coord_offsetE = DIM*jnrE;
616 j_coord_offsetF = DIM*jnrF;
617 j_coord_offsetG = DIM*jnrG;
618 j_coord_offsetH = DIM*jnrH;
620 /* load j atom coordinates */
621 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
622 x+j_coord_offsetC,x+j_coord_offsetD,
623 x+j_coord_offsetE,x+j_coord_offsetF,
624 x+j_coord_offsetG,x+j_coord_offsetH,
627 /* Calculate displacement vector */
628 dx00 = _mm256_sub_ps(ix0,jx0);
629 dy00 = _mm256_sub_ps(iy0,jy0);
630 dz00 = _mm256_sub_ps(iz0,jz0);
632 /* Calculate squared distance and things based on it */
633 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
635 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
637 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
639 /* Load parameters for j particles */
640 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
641 charge+jnrC+0,charge+jnrD+0,
642 charge+jnrE+0,charge+jnrF+0,
643 charge+jnrG+0,charge+jnrH+0);
644 vdwjidx0A = 2*vdwtype[jnrA+0];
645 vdwjidx0B = 2*vdwtype[jnrB+0];
646 vdwjidx0C = 2*vdwtype[jnrC+0];
647 vdwjidx0D = 2*vdwtype[jnrD+0];
648 vdwjidx0E = 2*vdwtype[jnrE+0];
649 vdwjidx0F = 2*vdwtype[jnrF+0];
650 vdwjidx0G = 2*vdwtype[jnrG+0];
651 vdwjidx0H = 2*vdwtype[jnrH+0];
653 /**************************
654 * CALCULATE INTERACTIONS *
655 **************************/
657 r00 = _mm256_mul_ps(rsq00,rinv00);
659 /* Compute parameters for interactions between i and j atoms */
660 qq00 = _mm256_mul_ps(iq0,jq0);
661 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
662 vdwioffsetptr0+vdwjidx0B,
663 vdwioffsetptr0+vdwjidx0C,
664 vdwioffsetptr0+vdwjidx0D,
665 vdwioffsetptr0+vdwjidx0E,
666 vdwioffsetptr0+vdwjidx0F,
667 vdwioffsetptr0+vdwjidx0G,
668 vdwioffsetptr0+vdwjidx0H,
671 /* EWALD ELECTROSTATICS */
673 /* Analytical PME correction */
674 zeta2 = _mm256_mul_ps(beta2,rsq00);
675 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
676 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
677 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
678 felec = _mm256_mul_ps(qq00,felec);
680 /* LENNARD-JONES DISPERSION/REPULSION */
682 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
683 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
685 fscal = _mm256_add_ps(felec,fvdw);
687 /* Calculate temporary vectorial force */
688 tx = _mm256_mul_ps(fscal,dx00);
689 ty = _mm256_mul_ps(fscal,dy00);
690 tz = _mm256_mul_ps(fscal,dz00);
692 /* Update vectorial force */
693 fix0 = _mm256_add_ps(fix0,tx);
694 fiy0 = _mm256_add_ps(fiy0,ty);
695 fiz0 = _mm256_add_ps(fiz0,tz);
697 fjptrA = f+j_coord_offsetA;
698 fjptrB = f+j_coord_offsetB;
699 fjptrC = f+j_coord_offsetC;
700 fjptrD = f+j_coord_offsetD;
701 fjptrE = f+j_coord_offsetE;
702 fjptrF = f+j_coord_offsetF;
703 fjptrG = f+j_coord_offsetG;
704 fjptrH = f+j_coord_offsetH;
705 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
707 /* Inner loop uses 63 flops */
713 /* Get j neighbor index, and coordinate index */
714 jnrlistA = jjnr[jidx];
715 jnrlistB = jjnr[jidx+1];
716 jnrlistC = jjnr[jidx+2];
717 jnrlistD = jjnr[jidx+3];
718 jnrlistE = jjnr[jidx+4];
719 jnrlistF = jjnr[jidx+5];
720 jnrlistG = jjnr[jidx+6];
721 jnrlistH = jjnr[jidx+7];
722 /* Sign of each element will be negative for non-real atoms.
723 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
724 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
726 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
727 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
729 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
730 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
731 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
732 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
733 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
734 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
735 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
736 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
737 j_coord_offsetA = DIM*jnrA;
738 j_coord_offsetB = DIM*jnrB;
739 j_coord_offsetC = DIM*jnrC;
740 j_coord_offsetD = DIM*jnrD;
741 j_coord_offsetE = DIM*jnrE;
742 j_coord_offsetF = DIM*jnrF;
743 j_coord_offsetG = DIM*jnrG;
744 j_coord_offsetH = DIM*jnrH;
746 /* load j atom coordinates */
747 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
748 x+j_coord_offsetC,x+j_coord_offsetD,
749 x+j_coord_offsetE,x+j_coord_offsetF,
750 x+j_coord_offsetG,x+j_coord_offsetH,
753 /* Calculate displacement vector */
754 dx00 = _mm256_sub_ps(ix0,jx0);
755 dy00 = _mm256_sub_ps(iy0,jy0);
756 dz00 = _mm256_sub_ps(iz0,jz0);
758 /* Calculate squared distance and things based on it */
759 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
761 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
763 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
765 /* Load parameters for j particles */
766 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
767 charge+jnrC+0,charge+jnrD+0,
768 charge+jnrE+0,charge+jnrF+0,
769 charge+jnrG+0,charge+jnrH+0);
770 vdwjidx0A = 2*vdwtype[jnrA+0];
771 vdwjidx0B = 2*vdwtype[jnrB+0];
772 vdwjidx0C = 2*vdwtype[jnrC+0];
773 vdwjidx0D = 2*vdwtype[jnrD+0];
774 vdwjidx0E = 2*vdwtype[jnrE+0];
775 vdwjidx0F = 2*vdwtype[jnrF+0];
776 vdwjidx0G = 2*vdwtype[jnrG+0];
777 vdwjidx0H = 2*vdwtype[jnrH+0];
779 /**************************
780 * CALCULATE INTERACTIONS *
781 **************************/
783 r00 = _mm256_mul_ps(rsq00,rinv00);
784 r00 = _mm256_andnot_ps(dummy_mask,r00);
786 /* Compute parameters for interactions between i and j atoms */
787 qq00 = _mm256_mul_ps(iq0,jq0);
788 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
789 vdwioffsetptr0+vdwjidx0B,
790 vdwioffsetptr0+vdwjidx0C,
791 vdwioffsetptr0+vdwjidx0D,
792 vdwioffsetptr0+vdwjidx0E,
793 vdwioffsetptr0+vdwjidx0F,
794 vdwioffsetptr0+vdwjidx0G,
795 vdwioffsetptr0+vdwjidx0H,
798 /* EWALD ELECTROSTATICS */
800 /* Analytical PME correction */
801 zeta2 = _mm256_mul_ps(beta2,rsq00);
802 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
803 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
804 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
805 felec = _mm256_mul_ps(qq00,felec);
807 /* LENNARD-JONES DISPERSION/REPULSION */
809 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
810 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
812 fscal = _mm256_add_ps(felec,fvdw);
814 fscal = _mm256_andnot_ps(dummy_mask,fscal);
816 /* Calculate temporary vectorial force */
817 tx = _mm256_mul_ps(fscal,dx00);
818 ty = _mm256_mul_ps(fscal,dy00);
819 tz = _mm256_mul_ps(fscal,dz00);
821 /* Update vectorial force */
822 fix0 = _mm256_add_ps(fix0,tx);
823 fiy0 = _mm256_add_ps(fiy0,ty);
824 fiz0 = _mm256_add_ps(fiz0,tz);
826 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
827 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
828 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
829 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
830 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
831 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
832 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
833 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
834 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
836 /* Inner loop uses 64 flops */
839 /* End of innermost loop */
841 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
842 f+i_coord_offset,fshift+i_shift_offset);
844 /* Increment number of inner iterations */
845 inneriter += j_index_end - j_index_start;
847 /* Outer loop uses 7 flops */
850 /* Increment number of outer iterations */
853 /* Update outer/inner flops */
855 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*64);