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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_ElecNone_VdwLJSh_GeomP1P1_VF_avx_256_single
54 * Electrostatics interaction: None
55 * VdW interaction: LennardJones
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecNone_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;
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);
99 __m256 dummy_mask,cutoff_mask;
100 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
101 __m256 one = _mm256_set1_ps(1.0);
102 __m256 two = _mm256_set1_ps(2.0);
108 jindex = nlist->jindex;
110 shiftidx = nlist->shift;
112 shiftvec = fr->shift_vec[0];
113 fshift = fr->fshift[0];
114 nvdwtype = fr->ntype;
116 vdwtype = mdatoms->typeA;
118 rcutoff_scalar = fr->rvdw;
119 rcutoff = _mm256_set1_ps(rcutoff_scalar);
120 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
122 sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
123 rvdw = _mm256_set1_ps(fr->rvdw);
125 /* Avoid stupid compiler warnings */
126 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
139 for(iidx=0;iidx<4*DIM;iidx++)
144 /* Start outer loop over neighborlists */
145 for(iidx=0; iidx<nri; iidx++)
147 /* Load shift vector for this list */
148 i_shift_offset = DIM*shiftidx[iidx];
150 /* Load limits for loop over neighbors */
151 j_index_start = jindex[iidx];
152 j_index_end = jindex[iidx+1];
154 /* Get outer coordinate index */
156 i_coord_offset = DIM*inr;
158 /* Load i particle coords and add shift vector */
159 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
161 fix0 = _mm256_setzero_ps();
162 fiy0 = _mm256_setzero_ps();
163 fiz0 = _mm256_setzero_ps();
165 /* Load parameters for i particles */
166 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
168 /* Reset potential sums */
169 vvdwsum = _mm256_setzero_ps();
171 /* Start inner kernel loop */
172 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
175 /* Get j neighbor index, and coordinate index */
184 j_coord_offsetA = DIM*jnrA;
185 j_coord_offsetB = DIM*jnrB;
186 j_coord_offsetC = DIM*jnrC;
187 j_coord_offsetD = DIM*jnrD;
188 j_coord_offsetE = DIM*jnrE;
189 j_coord_offsetF = DIM*jnrF;
190 j_coord_offsetG = DIM*jnrG;
191 j_coord_offsetH = DIM*jnrH;
193 /* load j atom coordinates */
194 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
195 x+j_coord_offsetC,x+j_coord_offsetD,
196 x+j_coord_offsetE,x+j_coord_offsetF,
197 x+j_coord_offsetG,x+j_coord_offsetH,
200 /* Calculate displacement vector */
201 dx00 = _mm256_sub_ps(ix0,jx0);
202 dy00 = _mm256_sub_ps(iy0,jy0);
203 dz00 = _mm256_sub_ps(iz0,jz0);
205 /* Calculate squared distance and things based on it */
206 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
208 rinvsq00 = gmx_mm256_inv_ps(rsq00);
210 /* Load parameters for j particles */
211 vdwjidx0A = 2*vdwtype[jnrA+0];
212 vdwjidx0B = 2*vdwtype[jnrB+0];
213 vdwjidx0C = 2*vdwtype[jnrC+0];
214 vdwjidx0D = 2*vdwtype[jnrD+0];
215 vdwjidx0E = 2*vdwtype[jnrE+0];
216 vdwjidx0F = 2*vdwtype[jnrF+0];
217 vdwjidx0G = 2*vdwtype[jnrG+0];
218 vdwjidx0H = 2*vdwtype[jnrH+0];
220 /**************************
221 * CALCULATE INTERACTIONS *
222 **************************/
224 if (gmx_mm256_any_lt(rsq00,rcutoff2))
227 /* Compute parameters for interactions between i and j atoms */
228 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
229 vdwioffsetptr0+vdwjidx0B,
230 vdwioffsetptr0+vdwjidx0C,
231 vdwioffsetptr0+vdwjidx0D,
232 vdwioffsetptr0+vdwjidx0E,
233 vdwioffsetptr0+vdwjidx0F,
234 vdwioffsetptr0+vdwjidx0G,
235 vdwioffsetptr0+vdwjidx0H,
238 /* LENNARD-JONES DISPERSION/REPULSION */
240 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
241 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
242 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
243 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) ,
244 _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
245 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
247 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
249 /* Update potential sum for this i atom from the interaction with this j atom. */
250 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
251 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
255 fscal = _mm256_and_ps(fscal,cutoff_mask);
257 /* Calculate temporary vectorial force */
258 tx = _mm256_mul_ps(fscal,dx00);
259 ty = _mm256_mul_ps(fscal,dy00);
260 tz = _mm256_mul_ps(fscal,dz00);
262 /* Update vectorial force */
263 fix0 = _mm256_add_ps(fix0,tx);
264 fiy0 = _mm256_add_ps(fiy0,ty);
265 fiz0 = _mm256_add_ps(fiz0,tz);
267 fjptrA = f+j_coord_offsetA;
268 fjptrB = f+j_coord_offsetB;
269 fjptrC = f+j_coord_offsetC;
270 fjptrD = f+j_coord_offsetD;
271 fjptrE = f+j_coord_offsetE;
272 fjptrF = f+j_coord_offsetF;
273 fjptrG = f+j_coord_offsetG;
274 fjptrH = f+j_coord_offsetH;
275 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
279 /* Inner loop uses 41 flops */
285 /* Get j neighbor index, and coordinate index */
286 jnrlistA = jjnr[jidx];
287 jnrlistB = jjnr[jidx+1];
288 jnrlistC = jjnr[jidx+2];
289 jnrlistD = jjnr[jidx+3];
290 jnrlistE = jjnr[jidx+4];
291 jnrlistF = jjnr[jidx+5];
292 jnrlistG = jjnr[jidx+6];
293 jnrlistH = jjnr[jidx+7];
294 /* Sign of each element will be negative for non-real atoms.
295 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
296 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
298 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
299 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
301 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
302 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
303 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
304 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
305 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
306 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
307 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
308 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
309 j_coord_offsetA = DIM*jnrA;
310 j_coord_offsetB = DIM*jnrB;
311 j_coord_offsetC = DIM*jnrC;
312 j_coord_offsetD = DIM*jnrD;
313 j_coord_offsetE = DIM*jnrE;
314 j_coord_offsetF = DIM*jnrF;
315 j_coord_offsetG = DIM*jnrG;
316 j_coord_offsetH = DIM*jnrH;
318 /* load j atom coordinates */
319 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
320 x+j_coord_offsetC,x+j_coord_offsetD,
321 x+j_coord_offsetE,x+j_coord_offsetF,
322 x+j_coord_offsetG,x+j_coord_offsetH,
325 /* Calculate displacement vector */
326 dx00 = _mm256_sub_ps(ix0,jx0);
327 dy00 = _mm256_sub_ps(iy0,jy0);
328 dz00 = _mm256_sub_ps(iz0,jz0);
330 /* Calculate squared distance and things based on it */
331 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
333 rinvsq00 = gmx_mm256_inv_ps(rsq00);
335 /* Load parameters for j particles */
336 vdwjidx0A = 2*vdwtype[jnrA+0];
337 vdwjidx0B = 2*vdwtype[jnrB+0];
338 vdwjidx0C = 2*vdwtype[jnrC+0];
339 vdwjidx0D = 2*vdwtype[jnrD+0];
340 vdwjidx0E = 2*vdwtype[jnrE+0];
341 vdwjidx0F = 2*vdwtype[jnrF+0];
342 vdwjidx0G = 2*vdwtype[jnrG+0];
343 vdwjidx0H = 2*vdwtype[jnrH+0];
345 /**************************
346 * CALCULATE INTERACTIONS *
347 **************************/
349 if (gmx_mm256_any_lt(rsq00,rcutoff2))
352 /* Compute parameters for interactions between i and j atoms */
353 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
354 vdwioffsetptr0+vdwjidx0B,
355 vdwioffsetptr0+vdwjidx0C,
356 vdwioffsetptr0+vdwjidx0D,
357 vdwioffsetptr0+vdwjidx0E,
358 vdwioffsetptr0+vdwjidx0F,
359 vdwioffsetptr0+vdwjidx0G,
360 vdwioffsetptr0+vdwjidx0H,
363 /* LENNARD-JONES DISPERSION/REPULSION */
365 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
366 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
367 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
368 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) ,
369 _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
370 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
372 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
374 /* Update potential sum for this i atom from the interaction with this j atom. */
375 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
376 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
377 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
381 fscal = _mm256_and_ps(fscal,cutoff_mask);
383 fscal = _mm256_andnot_ps(dummy_mask,fscal);
385 /* Calculate temporary vectorial force */
386 tx = _mm256_mul_ps(fscal,dx00);
387 ty = _mm256_mul_ps(fscal,dy00);
388 tz = _mm256_mul_ps(fscal,dz00);
390 /* Update vectorial force */
391 fix0 = _mm256_add_ps(fix0,tx);
392 fiy0 = _mm256_add_ps(fiy0,ty);
393 fiz0 = _mm256_add_ps(fiz0,tz);
395 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
396 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
397 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
398 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
399 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
400 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
401 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
402 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
403 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
407 /* Inner loop uses 41 flops */
410 /* End of innermost loop */
412 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
413 f+i_coord_offset,fshift+i_shift_offset);
416 /* Update potential energies */
417 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
419 /* Increment number of inner iterations */
420 inneriter += j_index_end - j_index_start;
422 /* Outer loop uses 7 flops */
425 /* Increment number of outer iterations */
428 /* Update outer/inner flops */
430 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*41);
433 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJSh_GeomP1P1_F_avx_256_single
434 * Electrostatics interaction: None
435 * VdW interaction: LennardJones
436 * Geometry: Particle-Particle
437 * Calculate force/pot: Force
440 nb_kernel_ElecNone_VdwLJSh_GeomP1P1_F_avx_256_single
441 (t_nblist * gmx_restrict nlist,
442 rvec * gmx_restrict xx,
443 rvec * gmx_restrict ff,
444 t_forcerec * gmx_restrict fr,
445 t_mdatoms * gmx_restrict mdatoms,
446 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
447 t_nrnb * gmx_restrict nrnb)
449 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
450 * just 0 for non-waters.
451 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
452 * jnr indices corresponding to data put in the four positions in the SIMD register.
454 int i_shift_offset,i_coord_offset,outeriter,inneriter;
455 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
456 int jnrA,jnrB,jnrC,jnrD;
457 int jnrE,jnrF,jnrG,jnrH;
458 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
459 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
460 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
461 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
462 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
464 real *shiftvec,*fshift,*x,*f;
465 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
467 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
468 real * vdwioffsetptr0;
469 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
470 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
471 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
472 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
474 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
477 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
478 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
479 __m256 dummy_mask,cutoff_mask;
480 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
481 __m256 one = _mm256_set1_ps(1.0);
482 __m256 two = _mm256_set1_ps(2.0);
488 jindex = nlist->jindex;
490 shiftidx = nlist->shift;
492 shiftvec = fr->shift_vec[0];
493 fshift = fr->fshift[0];
494 nvdwtype = fr->ntype;
496 vdwtype = mdatoms->typeA;
498 rcutoff_scalar = fr->rvdw;
499 rcutoff = _mm256_set1_ps(rcutoff_scalar);
500 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
502 sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
503 rvdw = _mm256_set1_ps(fr->rvdw);
505 /* Avoid stupid compiler warnings */
506 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
519 for(iidx=0;iidx<4*DIM;iidx++)
524 /* Start outer loop over neighborlists */
525 for(iidx=0; iidx<nri; iidx++)
527 /* Load shift vector for this list */
528 i_shift_offset = DIM*shiftidx[iidx];
530 /* Load limits for loop over neighbors */
531 j_index_start = jindex[iidx];
532 j_index_end = jindex[iidx+1];
534 /* Get outer coordinate index */
536 i_coord_offset = DIM*inr;
538 /* Load i particle coords and add shift vector */
539 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
541 fix0 = _mm256_setzero_ps();
542 fiy0 = _mm256_setzero_ps();
543 fiz0 = _mm256_setzero_ps();
545 /* Load parameters for i particles */
546 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
548 /* Start inner kernel loop */
549 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
552 /* Get j neighbor index, and coordinate index */
561 j_coord_offsetA = DIM*jnrA;
562 j_coord_offsetB = DIM*jnrB;
563 j_coord_offsetC = DIM*jnrC;
564 j_coord_offsetD = DIM*jnrD;
565 j_coord_offsetE = DIM*jnrE;
566 j_coord_offsetF = DIM*jnrF;
567 j_coord_offsetG = DIM*jnrG;
568 j_coord_offsetH = DIM*jnrH;
570 /* load j atom coordinates */
571 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
572 x+j_coord_offsetC,x+j_coord_offsetD,
573 x+j_coord_offsetE,x+j_coord_offsetF,
574 x+j_coord_offsetG,x+j_coord_offsetH,
577 /* Calculate displacement vector */
578 dx00 = _mm256_sub_ps(ix0,jx0);
579 dy00 = _mm256_sub_ps(iy0,jy0);
580 dz00 = _mm256_sub_ps(iz0,jz0);
582 /* Calculate squared distance and things based on it */
583 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
585 rinvsq00 = gmx_mm256_inv_ps(rsq00);
587 /* Load parameters for j particles */
588 vdwjidx0A = 2*vdwtype[jnrA+0];
589 vdwjidx0B = 2*vdwtype[jnrB+0];
590 vdwjidx0C = 2*vdwtype[jnrC+0];
591 vdwjidx0D = 2*vdwtype[jnrD+0];
592 vdwjidx0E = 2*vdwtype[jnrE+0];
593 vdwjidx0F = 2*vdwtype[jnrF+0];
594 vdwjidx0G = 2*vdwtype[jnrG+0];
595 vdwjidx0H = 2*vdwtype[jnrH+0];
597 /**************************
598 * CALCULATE INTERACTIONS *
599 **************************/
601 if (gmx_mm256_any_lt(rsq00,rcutoff2))
604 /* Compute parameters for interactions between i and j atoms */
605 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
606 vdwioffsetptr0+vdwjidx0B,
607 vdwioffsetptr0+vdwjidx0C,
608 vdwioffsetptr0+vdwjidx0D,
609 vdwioffsetptr0+vdwjidx0E,
610 vdwioffsetptr0+vdwjidx0F,
611 vdwioffsetptr0+vdwjidx0G,
612 vdwioffsetptr0+vdwjidx0H,
615 /* LENNARD-JONES DISPERSION/REPULSION */
617 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
618 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
620 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
624 fscal = _mm256_and_ps(fscal,cutoff_mask);
626 /* Calculate temporary vectorial force */
627 tx = _mm256_mul_ps(fscal,dx00);
628 ty = _mm256_mul_ps(fscal,dy00);
629 tz = _mm256_mul_ps(fscal,dz00);
631 /* Update vectorial force */
632 fix0 = _mm256_add_ps(fix0,tx);
633 fiy0 = _mm256_add_ps(fiy0,ty);
634 fiz0 = _mm256_add_ps(fiz0,tz);
636 fjptrA = f+j_coord_offsetA;
637 fjptrB = f+j_coord_offsetB;
638 fjptrC = f+j_coord_offsetC;
639 fjptrD = f+j_coord_offsetD;
640 fjptrE = f+j_coord_offsetE;
641 fjptrF = f+j_coord_offsetF;
642 fjptrG = f+j_coord_offsetG;
643 fjptrH = f+j_coord_offsetH;
644 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
648 /* Inner loop uses 30 flops */
654 /* Get j neighbor index, and coordinate index */
655 jnrlistA = jjnr[jidx];
656 jnrlistB = jjnr[jidx+1];
657 jnrlistC = jjnr[jidx+2];
658 jnrlistD = jjnr[jidx+3];
659 jnrlistE = jjnr[jidx+4];
660 jnrlistF = jjnr[jidx+5];
661 jnrlistG = jjnr[jidx+6];
662 jnrlistH = jjnr[jidx+7];
663 /* Sign of each element will be negative for non-real atoms.
664 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
665 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
667 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
668 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
670 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
671 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
672 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
673 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
674 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
675 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
676 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
677 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
678 j_coord_offsetA = DIM*jnrA;
679 j_coord_offsetB = DIM*jnrB;
680 j_coord_offsetC = DIM*jnrC;
681 j_coord_offsetD = DIM*jnrD;
682 j_coord_offsetE = DIM*jnrE;
683 j_coord_offsetF = DIM*jnrF;
684 j_coord_offsetG = DIM*jnrG;
685 j_coord_offsetH = DIM*jnrH;
687 /* load j atom coordinates */
688 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
689 x+j_coord_offsetC,x+j_coord_offsetD,
690 x+j_coord_offsetE,x+j_coord_offsetF,
691 x+j_coord_offsetG,x+j_coord_offsetH,
694 /* Calculate displacement vector */
695 dx00 = _mm256_sub_ps(ix0,jx0);
696 dy00 = _mm256_sub_ps(iy0,jy0);
697 dz00 = _mm256_sub_ps(iz0,jz0);
699 /* Calculate squared distance and things based on it */
700 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
702 rinvsq00 = gmx_mm256_inv_ps(rsq00);
704 /* Load parameters for j particles */
705 vdwjidx0A = 2*vdwtype[jnrA+0];
706 vdwjidx0B = 2*vdwtype[jnrB+0];
707 vdwjidx0C = 2*vdwtype[jnrC+0];
708 vdwjidx0D = 2*vdwtype[jnrD+0];
709 vdwjidx0E = 2*vdwtype[jnrE+0];
710 vdwjidx0F = 2*vdwtype[jnrF+0];
711 vdwjidx0G = 2*vdwtype[jnrG+0];
712 vdwjidx0H = 2*vdwtype[jnrH+0];
714 /**************************
715 * CALCULATE INTERACTIONS *
716 **************************/
718 if (gmx_mm256_any_lt(rsq00,rcutoff2))
721 /* Compute parameters for interactions between i and j atoms */
722 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
723 vdwioffsetptr0+vdwjidx0B,
724 vdwioffsetptr0+vdwjidx0C,
725 vdwioffsetptr0+vdwjidx0D,
726 vdwioffsetptr0+vdwjidx0E,
727 vdwioffsetptr0+vdwjidx0F,
728 vdwioffsetptr0+vdwjidx0G,
729 vdwioffsetptr0+vdwjidx0H,
732 /* LENNARD-JONES DISPERSION/REPULSION */
734 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
735 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
737 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
741 fscal = _mm256_and_ps(fscal,cutoff_mask);
743 fscal = _mm256_andnot_ps(dummy_mask,fscal);
745 /* Calculate temporary vectorial force */
746 tx = _mm256_mul_ps(fscal,dx00);
747 ty = _mm256_mul_ps(fscal,dy00);
748 tz = _mm256_mul_ps(fscal,dz00);
750 /* Update vectorial force */
751 fix0 = _mm256_add_ps(fix0,tx);
752 fiy0 = _mm256_add_ps(fiy0,ty);
753 fiz0 = _mm256_add_ps(fiz0,tz);
755 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
756 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
757 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
758 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
759 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
760 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
761 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
762 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
763 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
767 /* Inner loop uses 30 flops */
770 /* End of innermost loop */
772 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
773 f+i_coord_offset,fshift+i_shift_offset);
775 /* Increment number of inner iterations */
776 inneriter += j_index_end - j_index_start;
778 /* Outer loop uses 6 flops */
781 /* Increment number of outer iterations */
784 /* Update outer/inner flops */
786 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*30);