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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 "gmx_math_x86_avx_256_single.h"
50 #include "kernelutil_x86_avx_256_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_VF_avx_256_single
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: LennardJones
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwLJSh_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);
101 __m256 dummy_mask,cutoff_mask;
102 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
103 __m256 one = _mm256_set1_ps(1.0);
104 __m256 two = _mm256_set1_ps(2.0);
110 jindex = nlist->jindex;
112 shiftidx = nlist->shift;
114 shiftvec = fr->shift_vec[0];
115 fshift = fr->fshift[0];
116 facel = _mm256_set1_ps(fr->epsfac);
117 charge = mdatoms->chargeA;
118 krf = _mm256_set1_ps(fr->ic->k_rf);
119 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
120 crf = _mm256_set1_ps(fr->ic->c_rf);
121 nvdwtype = fr->ntype;
123 vdwtype = mdatoms->typeA;
125 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
126 rcutoff_scalar = fr->rcoulomb;
127 rcutoff = _mm256_set1_ps(rcutoff_scalar);
128 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
130 sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
131 rvdw = _mm256_set1_ps(fr->rvdw);
133 /* Avoid stupid compiler warnings */
134 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
147 for(iidx=0;iidx<4*DIM;iidx++)
152 /* Start outer loop over neighborlists */
153 for(iidx=0; iidx<nri; iidx++)
155 /* Load shift vector for this list */
156 i_shift_offset = DIM*shiftidx[iidx];
158 /* Load limits for loop over neighbors */
159 j_index_start = jindex[iidx];
160 j_index_end = jindex[iidx+1];
162 /* Get outer coordinate index */
164 i_coord_offset = DIM*inr;
166 /* Load i particle coords and add shift vector */
167 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
169 fix0 = _mm256_setzero_ps();
170 fiy0 = _mm256_setzero_ps();
171 fiz0 = _mm256_setzero_ps();
173 /* Load parameters for i particles */
174 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
175 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
177 /* Reset potential sums */
178 velecsum = _mm256_setzero_ps();
179 vvdwsum = _mm256_setzero_ps();
181 /* Start inner kernel loop */
182 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
185 /* Get j neighbor index, and coordinate index */
194 j_coord_offsetA = DIM*jnrA;
195 j_coord_offsetB = DIM*jnrB;
196 j_coord_offsetC = DIM*jnrC;
197 j_coord_offsetD = DIM*jnrD;
198 j_coord_offsetE = DIM*jnrE;
199 j_coord_offsetF = DIM*jnrF;
200 j_coord_offsetG = DIM*jnrG;
201 j_coord_offsetH = DIM*jnrH;
203 /* load j atom coordinates */
204 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
205 x+j_coord_offsetC,x+j_coord_offsetD,
206 x+j_coord_offsetE,x+j_coord_offsetF,
207 x+j_coord_offsetG,x+j_coord_offsetH,
210 /* Calculate displacement vector */
211 dx00 = _mm256_sub_ps(ix0,jx0);
212 dy00 = _mm256_sub_ps(iy0,jy0);
213 dz00 = _mm256_sub_ps(iz0,jz0);
215 /* Calculate squared distance and things based on it */
216 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
218 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
220 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
222 /* Load parameters for j particles */
223 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
224 charge+jnrC+0,charge+jnrD+0,
225 charge+jnrE+0,charge+jnrF+0,
226 charge+jnrG+0,charge+jnrH+0);
227 vdwjidx0A = 2*vdwtype[jnrA+0];
228 vdwjidx0B = 2*vdwtype[jnrB+0];
229 vdwjidx0C = 2*vdwtype[jnrC+0];
230 vdwjidx0D = 2*vdwtype[jnrD+0];
231 vdwjidx0E = 2*vdwtype[jnrE+0];
232 vdwjidx0F = 2*vdwtype[jnrF+0];
233 vdwjidx0G = 2*vdwtype[jnrG+0];
234 vdwjidx0H = 2*vdwtype[jnrH+0];
236 /**************************
237 * CALCULATE INTERACTIONS *
238 **************************/
240 if (gmx_mm256_any_lt(rsq00,rcutoff2))
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 /* REACTION-FIELD ELECTROSTATICS */
256 velec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
257 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
259 /* LENNARD-JONES DISPERSION/REPULSION */
261 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
262 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
263 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
264 vvdw = _mm256_sub_ps(_mm256_mul_ps( _mm256_sub_ps(vvdw12 , _mm256_mul_ps(c12_00,_mm256_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
265 _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
266 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
268 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
270 /* Update potential sum for this i atom from the interaction with this j atom. */
271 velec = _mm256_and_ps(velec,cutoff_mask);
272 velecsum = _mm256_add_ps(velecsum,velec);
273 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
274 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
276 fscal = _mm256_add_ps(felec,fvdw);
278 fscal = _mm256_and_ps(fscal,cutoff_mask);
280 /* Calculate temporary vectorial force */
281 tx = _mm256_mul_ps(fscal,dx00);
282 ty = _mm256_mul_ps(fscal,dy00);
283 tz = _mm256_mul_ps(fscal,dz00);
285 /* Update vectorial force */
286 fix0 = _mm256_add_ps(fix0,tx);
287 fiy0 = _mm256_add_ps(fiy0,ty);
288 fiz0 = _mm256_add_ps(fiz0,tz);
290 fjptrA = f+j_coord_offsetA;
291 fjptrB = f+j_coord_offsetB;
292 fjptrC = f+j_coord_offsetC;
293 fjptrD = f+j_coord_offsetD;
294 fjptrE = f+j_coord_offsetE;
295 fjptrF = f+j_coord_offsetF;
296 fjptrG = f+j_coord_offsetG;
297 fjptrH = f+j_coord_offsetH;
298 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
302 /* Inner loop uses 54 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 if (gmx_mm256_any_lt(rsq00,rcutoff2))
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 /* REACTION-FIELD ELECTROSTATICS */
394 velec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
395 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
397 /* LENNARD-JONES DISPERSION/REPULSION */
399 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
400 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
401 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
402 vvdw = _mm256_sub_ps(_mm256_mul_ps( _mm256_sub_ps(vvdw12 , _mm256_mul_ps(c12_00,_mm256_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
403 _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
404 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
406 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
408 /* Update potential sum for this i atom from the interaction with this j atom. */
409 velec = _mm256_and_ps(velec,cutoff_mask);
410 velec = _mm256_andnot_ps(dummy_mask,velec);
411 velecsum = _mm256_add_ps(velecsum,velec);
412 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
413 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
414 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
416 fscal = _mm256_add_ps(felec,fvdw);
418 fscal = _mm256_and_ps(fscal,cutoff_mask);
420 fscal = _mm256_andnot_ps(dummy_mask,fscal);
422 /* Calculate temporary vectorial force */
423 tx = _mm256_mul_ps(fscal,dx00);
424 ty = _mm256_mul_ps(fscal,dy00);
425 tz = _mm256_mul_ps(fscal,dz00);
427 /* Update vectorial force */
428 fix0 = _mm256_add_ps(fix0,tx);
429 fiy0 = _mm256_add_ps(fiy0,ty);
430 fiz0 = _mm256_add_ps(fiz0,tz);
432 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
433 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
434 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
435 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
436 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
437 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
438 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
439 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
440 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
444 /* Inner loop uses 54 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*54);
471 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_F_avx_256_single
472 * Electrostatics interaction: ReactionField
473 * VdW interaction: LennardJones
474 * Geometry: Particle-Particle
475 * Calculate force/pot: Force
478 nb_kernel_ElecRFCut_VdwLJSh_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);
519 __m256 dummy_mask,cutoff_mask;
520 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
521 __m256 one = _mm256_set1_ps(1.0);
522 __m256 two = _mm256_set1_ps(2.0);
528 jindex = nlist->jindex;
530 shiftidx = nlist->shift;
532 shiftvec = fr->shift_vec[0];
533 fshift = fr->fshift[0];
534 facel = _mm256_set1_ps(fr->epsfac);
535 charge = mdatoms->chargeA;
536 krf = _mm256_set1_ps(fr->ic->k_rf);
537 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
538 crf = _mm256_set1_ps(fr->ic->c_rf);
539 nvdwtype = fr->ntype;
541 vdwtype = mdatoms->typeA;
543 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
544 rcutoff_scalar = fr->rcoulomb;
545 rcutoff = _mm256_set1_ps(rcutoff_scalar);
546 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
548 sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
549 rvdw = _mm256_set1_ps(fr->rvdw);
551 /* Avoid stupid compiler warnings */
552 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
565 for(iidx=0;iidx<4*DIM;iidx++)
570 /* Start outer loop over neighborlists */
571 for(iidx=0; iidx<nri; iidx++)
573 /* Load shift vector for this list */
574 i_shift_offset = DIM*shiftidx[iidx];
576 /* Load limits for loop over neighbors */
577 j_index_start = jindex[iidx];
578 j_index_end = jindex[iidx+1];
580 /* Get outer coordinate index */
582 i_coord_offset = DIM*inr;
584 /* Load i particle coords and add shift vector */
585 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
587 fix0 = _mm256_setzero_ps();
588 fiy0 = _mm256_setzero_ps();
589 fiz0 = _mm256_setzero_ps();
591 /* Load parameters for i particles */
592 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
593 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
595 /* Start inner kernel loop */
596 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
599 /* Get j neighbor index, and coordinate index */
608 j_coord_offsetA = DIM*jnrA;
609 j_coord_offsetB = DIM*jnrB;
610 j_coord_offsetC = DIM*jnrC;
611 j_coord_offsetD = DIM*jnrD;
612 j_coord_offsetE = DIM*jnrE;
613 j_coord_offsetF = DIM*jnrF;
614 j_coord_offsetG = DIM*jnrG;
615 j_coord_offsetH = DIM*jnrH;
617 /* load j atom coordinates */
618 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
619 x+j_coord_offsetC,x+j_coord_offsetD,
620 x+j_coord_offsetE,x+j_coord_offsetF,
621 x+j_coord_offsetG,x+j_coord_offsetH,
624 /* Calculate displacement vector */
625 dx00 = _mm256_sub_ps(ix0,jx0);
626 dy00 = _mm256_sub_ps(iy0,jy0);
627 dz00 = _mm256_sub_ps(iz0,jz0);
629 /* Calculate squared distance and things based on it */
630 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
632 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
634 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
636 /* Load parameters for j particles */
637 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
638 charge+jnrC+0,charge+jnrD+0,
639 charge+jnrE+0,charge+jnrF+0,
640 charge+jnrG+0,charge+jnrH+0);
641 vdwjidx0A = 2*vdwtype[jnrA+0];
642 vdwjidx0B = 2*vdwtype[jnrB+0];
643 vdwjidx0C = 2*vdwtype[jnrC+0];
644 vdwjidx0D = 2*vdwtype[jnrD+0];
645 vdwjidx0E = 2*vdwtype[jnrE+0];
646 vdwjidx0F = 2*vdwtype[jnrF+0];
647 vdwjidx0G = 2*vdwtype[jnrG+0];
648 vdwjidx0H = 2*vdwtype[jnrH+0];
650 /**************************
651 * CALCULATE INTERACTIONS *
652 **************************/
654 if (gmx_mm256_any_lt(rsq00,rcutoff2))
657 /* Compute parameters for interactions between i and j atoms */
658 qq00 = _mm256_mul_ps(iq0,jq0);
659 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
660 vdwioffsetptr0+vdwjidx0B,
661 vdwioffsetptr0+vdwjidx0C,
662 vdwioffsetptr0+vdwjidx0D,
663 vdwioffsetptr0+vdwjidx0E,
664 vdwioffsetptr0+vdwjidx0F,
665 vdwioffsetptr0+vdwjidx0G,
666 vdwioffsetptr0+vdwjidx0H,
669 /* REACTION-FIELD ELECTROSTATICS */
670 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
672 /* LENNARD-JONES DISPERSION/REPULSION */
674 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
675 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
677 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
679 fscal = _mm256_add_ps(felec,fvdw);
681 fscal = _mm256_and_ps(fscal,cutoff_mask);
683 /* Calculate temporary vectorial force */
684 tx = _mm256_mul_ps(fscal,dx00);
685 ty = _mm256_mul_ps(fscal,dy00);
686 tz = _mm256_mul_ps(fscal,dz00);
688 /* Update vectorial force */
689 fix0 = _mm256_add_ps(fix0,tx);
690 fiy0 = _mm256_add_ps(fiy0,ty);
691 fiz0 = _mm256_add_ps(fiz0,tz);
693 fjptrA = f+j_coord_offsetA;
694 fjptrB = f+j_coord_offsetB;
695 fjptrC = f+j_coord_offsetC;
696 fjptrD = f+j_coord_offsetD;
697 fjptrE = f+j_coord_offsetE;
698 fjptrF = f+j_coord_offsetF;
699 fjptrG = f+j_coord_offsetG;
700 fjptrH = f+j_coord_offsetH;
701 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
705 /* Inner loop uses 37 flops */
711 /* Get j neighbor index, and coordinate index */
712 jnrlistA = jjnr[jidx];
713 jnrlistB = jjnr[jidx+1];
714 jnrlistC = jjnr[jidx+2];
715 jnrlistD = jjnr[jidx+3];
716 jnrlistE = jjnr[jidx+4];
717 jnrlistF = jjnr[jidx+5];
718 jnrlistG = jjnr[jidx+6];
719 jnrlistH = jjnr[jidx+7];
720 /* Sign of each element will be negative for non-real atoms.
721 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
722 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
724 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
725 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
727 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
728 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
729 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
730 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
731 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
732 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
733 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
734 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
735 j_coord_offsetA = DIM*jnrA;
736 j_coord_offsetB = DIM*jnrB;
737 j_coord_offsetC = DIM*jnrC;
738 j_coord_offsetD = DIM*jnrD;
739 j_coord_offsetE = DIM*jnrE;
740 j_coord_offsetF = DIM*jnrF;
741 j_coord_offsetG = DIM*jnrG;
742 j_coord_offsetH = DIM*jnrH;
744 /* load j atom coordinates */
745 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
746 x+j_coord_offsetC,x+j_coord_offsetD,
747 x+j_coord_offsetE,x+j_coord_offsetF,
748 x+j_coord_offsetG,x+j_coord_offsetH,
751 /* Calculate displacement vector */
752 dx00 = _mm256_sub_ps(ix0,jx0);
753 dy00 = _mm256_sub_ps(iy0,jy0);
754 dz00 = _mm256_sub_ps(iz0,jz0);
756 /* Calculate squared distance and things based on it */
757 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
759 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
761 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
763 /* Load parameters for j particles */
764 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
765 charge+jnrC+0,charge+jnrD+0,
766 charge+jnrE+0,charge+jnrF+0,
767 charge+jnrG+0,charge+jnrH+0);
768 vdwjidx0A = 2*vdwtype[jnrA+0];
769 vdwjidx0B = 2*vdwtype[jnrB+0];
770 vdwjidx0C = 2*vdwtype[jnrC+0];
771 vdwjidx0D = 2*vdwtype[jnrD+0];
772 vdwjidx0E = 2*vdwtype[jnrE+0];
773 vdwjidx0F = 2*vdwtype[jnrF+0];
774 vdwjidx0G = 2*vdwtype[jnrG+0];
775 vdwjidx0H = 2*vdwtype[jnrH+0];
777 /**************************
778 * CALCULATE INTERACTIONS *
779 **************************/
781 if (gmx_mm256_any_lt(rsq00,rcutoff2))
784 /* Compute parameters for interactions between i and j atoms */
785 qq00 = _mm256_mul_ps(iq0,jq0);
786 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
787 vdwioffsetptr0+vdwjidx0B,
788 vdwioffsetptr0+vdwjidx0C,
789 vdwioffsetptr0+vdwjidx0D,
790 vdwioffsetptr0+vdwjidx0E,
791 vdwioffsetptr0+vdwjidx0F,
792 vdwioffsetptr0+vdwjidx0G,
793 vdwioffsetptr0+vdwjidx0H,
796 /* REACTION-FIELD ELECTROSTATICS */
797 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
799 /* LENNARD-JONES DISPERSION/REPULSION */
801 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
802 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
804 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
806 fscal = _mm256_add_ps(felec,fvdw);
808 fscal = _mm256_and_ps(fscal,cutoff_mask);
810 fscal = _mm256_andnot_ps(dummy_mask,fscal);
812 /* Calculate temporary vectorial force */
813 tx = _mm256_mul_ps(fscal,dx00);
814 ty = _mm256_mul_ps(fscal,dy00);
815 tz = _mm256_mul_ps(fscal,dz00);
817 /* Update vectorial force */
818 fix0 = _mm256_add_ps(fix0,tx);
819 fiy0 = _mm256_add_ps(fiy0,ty);
820 fiz0 = _mm256_add_ps(fiz0,tz);
822 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
823 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
824 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
825 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
826 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
827 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
828 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
829 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
830 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
834 /* Inner loop uses 37 flops */
837 /* End of innermost loop */
839 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
840 f+i_coord_offset,fshift+i_shift_offset);
842 /* Increment number of inner iterations */
843 inneriter += j_index_end - j_index_start;
845 /* Outer loop uses 7 flops */
848 /* Increment number of outer iterations */
851 /* Update outer/inner flops */
853 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*37);