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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_ElecCoul_VdwLJ_GeomP1P1_VF_avx_256_single
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: LennardJones
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_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);
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 facel = _mm256_set1_ps(fr->epsfac);
115 charge = mdatoms->chargeA;
116 nvdwtype = fr->ntype;
118 vdwtype = mdatoms->typeA;
120 /* Avoid stupid compiler warnings */
121 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
134 for(iidx=0;iidx<4*DIM;iidx++)
139 /* Start outer loop over neighborlists */
140 for(iidx=0; iidx<nri; iidx++)
142 /* Load shift vector for this list */
143 i_shift_offset = DIM*shiftidx[iidx];
145 /* Load limits for loop over neighbors */
146 j_index_start = jindex[iidx];
147 j_index_end = jindex[iidx+1];
149 /* Get outer coordinate index */
151 i_coord_offset = DIM*inr;
153 /* Load i particle coords and add shift vector */
154 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
156 fix0 = _mm256_setzero_ps();
157 fiy0 = _mm256_setzero_ps();
158 fiz0 = _mm256_setzero_ps();
160 /* Load parameters for i particles */
161 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
162 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
164 /* Reset potential sums */
165 velecsum = _mm256_setzero_ps();
166 vvdwsum = _mm256_setzero_ps();
168 /* Start inner kernel loop */
169 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
172 /* Get j neighbor index, and coordinate index */
181 j_coord_offsetA = DIM*jnrA;
182 j_coord_offsetB = DIM*jnrB;
183 j_coord_offsetC = DIM*jnrC;
184 j_coord_offsetD = DIM*jnrD;
185 j_coord_offsetE = DIM*jnrE;
186 j_coord_offsetF = DIM*jnrF;
187 j_coord_offsetG = DIM*jnrG;
188 j_coord_offsetH = DIM*jnrH;
190 /* load j atom coordinates */
191 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
192 x+j_coord_offsetC,x+j_coord_offsetD,
193 x+j_coord_offsetE,x+j_coord_offsetF,
194 x+j_coord_offsetG,x+j_coord_offsetH,
197 /* Calculate displacement vector */
198 dx00 = _mm256_sub_ps(ix0,jx0);
199 dy00 = _mm256_sub_ps(iy0,jy0);
200 dz00 = _mm256_sub_ps(iz0,jz0);
202 /* Calculate squared distance and things based on it */
203 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
205 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
207 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
209 /* Load parameters for j particles */
210 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
211 charge+jnrC+0,charge+jnrD+0,
212 charge+jnrE+0,charge+jnrF+0,
213 charge+jnrG+0,charge+jnrH+0);
214 vdwjidx0A = 2*vdwtype[jnrA+0];
215 vdwjidx0B = 2*vdwtype[jnrB+0];
216 vdwjidx0C = 2*vdwtype[jnrC+0];
217 vdwjidx0D = 2*vdwtype[jnrD+0];
218 vdwjidx0E = 2*vdwtype[jnrE+0];
219 vdwjidx0F = 2*vdwtype[jnrF+0];
220 vdwjidx0G = 2*vdwtype[jnrG+0];
221 vdwjidx0H = 2*vdwtype[jnrH+0];
223 /**************************
224 * CALCULATE INTERACTIONS *
225 **************************/
227 /* Compute parameters for interactions between i and j atoms */
228 qq00 = _mm256_mul_ps(iq0,jq0);
229 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
230 vdwioffsetptr0+vdwjidx0B,
231 vdwioffsetptr0+vdwjidx0C,
232 vdwioffsetptr0+vdwjidx0D,
233 vdwioffsetptr0+vdwjidx0E,
234 vdwioffsetptr0+vdwjidx0F,
235 vdwioffsetptr0+vdwjidx0G,
236 vdwioffsetptr0+vdwjidx0H,
239 /* COULOMB ELECTROSTATICS */
240 velec = _mm256_mul_ps(qq00,rinv00);
241 felec = _mm256_mul_ps(velec,rinvsq00);
243 /* LENNARD-JONES DISPERSION/REPULSION */
245 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
246 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
247 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
248 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
249 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
251 /* Update potential sum for this i atom from the interaction with this j atom. */
252 velecsum = _mm256_add_ps(velecsum,velec);
253 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
255 fscal = _mm256_add_ps(felec,fvdw);
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);
277 /* Inner loop uses 39 flops */
283 /* Get j neighbor index, and coordinate index */
284 jnrlistA = jjnr[jidx];
285 jnrlistB = jjnr[jidx+1];
286 jnrlistC = jjnr[jidx+2];
287 jnrlistD = jjnr[jidx+3];
288 jnrlistE = jjnr[jidx+4];
289 jnrlistF = jjnr[jidx+5];
290 jnrlistG = jjnr[jidx+6];
291 jnrlistH = jjnr[jidx+7];
292 /* Sign of each element will be negative for non-real atoms.
293 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
294 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
296 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
297 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
299 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
300 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
301 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
302 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
303 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
304 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
305 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
306 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
307 j_coord_offsetA = DIM*jnrA;
308 j_coord_offsetB = DIM*jnrB;
309 j_coord_offsetC = DIM*jnrC;
310 j_coord_offsetD = DIM*jnrD;
311 j_coord_offsetE = DIM*jnrE;
312 j_coord_offsetF = DIM*jnrF;
313 j_coord_offsetG = DIM*jnrG;
314 j_coord_offsetH = DIM*jnrH;
316 /* load j atom coordinates */
317 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
318 x+j_coord_offsetC,x+j_coord_offsetD,
319 x+j_coord_offsetE,x+j_coord_offsetF,
320 x+j_coord_offsetG,x+j_coord_offsetH,
323 /* Calculate displacement vector */
324 dx00 = _mm256_sub_ps(ix0,jx0);
325 dy00 = _mm256_sub_ps(iy0,jy0);
326 dz00 = _mm256_sub_ps(iz0,jz0);
328 /* Calculate squared distance and things based on it */
329 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
331 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
333 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
335 /* Load parameters for j particles */
336 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
337 charge+jnrC+0,charge+jnrD+0,
338 charge+jnrE+0,charge+jnrF+0,
339 charge+jnrG+0,charge+jnrH+0);
340 vdwjidx0A = 2*vdwtype[jnrA+0];
341 vdwjidx0B = 2*vdwtype[jnrB+0];
342 vdwjidx0C = 2*vdwtype[jnrC+0];
343 vdwjidx0D = 2*vdwtype[jnrD+0];
344 vdwjidx0E = 2*vdwtype[jnrE+0];
345 vdwjidx0F = 2*vdwtype[jnrF+0];
346 vdwjidx0G = 2*vdwtype[jnrG+0];
347 vdwjidx0H = 2*vdwtype[jnrH+0];
349 /**************************
350 * CALCULATE INTERACTIONS *
351 **************************/
353 /* Compute parameters for interactions between i and j atoms */
354 qq00 = _mm256_mul_ps(iq0,jq0);
355 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
356 vdwioffsetptr0+vdwjidx0B,
357 vdwioffsetptr0+vdwjidx0C,
358 vdwioffsetptr0+vdwjidx0D,
359 vdwioffsetptr0+vdwjidx0E,
360 vdwioffsetptr0+vdwjidx0F,
361 vdwioffsetptr0+vdwjidx0G,
362 vdwioffsetptr0+vdwjidx0H,
365 /* COULOMB ELECTROSTATICS */
366 velec = _mm256_mul_ps(qq00,rinv00);
367 felec = _mm256_mul_ps(velec,rinvsq00);
369 /* LENNARD-JONES DISPERSION/REPULSION */
371 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
372 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
373 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
374 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
375 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
377 /* Update potential sum for this i atom from the interaction with this j atom. */
378 velec = _mm256_andnot_ps(dummy_mask,velec);
379 velecsum = _mm256_add_ps(velecsum,velec);
380 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
381 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
383 fscal = _mm256_add_ps(felec,fvdw);
385 fscal = _mm256_andnot_ps(dummy_mask,fscal);
387 /* Calculate temporary vectorial force */
388 tx = _mm256_mul_ps(fscal,dx00);
389 ty = _mm256_mul_ps(fscal,dy00);
390 tz = _mm256_mul_ps(fscal,dz00);
392 /* Update vectorial force */
393 fix0 = _mm256_add_ps(fix0,tx);
394 fiy0 = _mm256_add_ps(fiy0,ty);
395 fiz0 = _mm256_add_ps(fiz0,tz);
397 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
398 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
399 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
400 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
401 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
402 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
403 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
404 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
405 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
407 /* Inner loop uses 39 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(velecsum,kernel_data->energygrp_elec+ggid);
418 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
420 /* Increment number of inner iterations */
421 inneriter += j_index_end - j_index_start;
423 /* Outer loop uses 9 flops */
426 /* Increment number of outer iterations */
429 /* Update outer/inner flops */
431 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*39);
434 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_avx_256_single
435 * Electrostatics interaction: Coulomb
436 * VdW interaction: LennardJones
437 * Geometry: Particle-Particle
438 * Calculate force/pot: Force
441 nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_avx_256_single
442 (t_nblist * gmx_restrict nlist,
443 rvec * gmx_restrict xx,
444 rvec * gmx_restrict ff,
445 t_forcerec * gmx_restrict fr,
446 t_mdatoms * gmx_restrict mdatoms,
447 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
448 t_nrnb * gmx_restrict nrnb)
450 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
451 * just 0 for non-waters.
452 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
453 * jnr indices corresponding to data put in the four positions in the SIMD register.
455 int i_shift_offset,i_coord_offset,outeriter,inneriter;
456 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
457 int jnrA,jnrB,jnrC,jnrD;
458 int jnrE,jnrF,jnrG,jnrH;
459 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
460 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
461 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
462 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
463 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
465 real *shiftvec,*fshift,*x,*f;
466 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
468 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
469 real * vdwioffsetptr0;
470 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
471 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
472 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
473 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
474 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
477 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
480 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
481 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
482 __m256 dummy_mask,cutoff_mask;
483 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
484 __m256 one = _mm256_set1_ps(1.0);
485 __m256 two = _mm256_set1_ps(2.0);
491 jindex = nlist->jindex;
493 shiftidx = nlist->shift;
495 shiftvec = fr->shift_vec[0];
496 fshift = fr->fshift[0];
497 facel = _mm256_set1_ps(fr->epsfac);
498 charge = mdatoms->chargeA;
499 nvdwtype = fr->ntype;
501 vdwtype = mdatoms->typeA;
503 /* Avoid stupid compiler warnings */
504 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
517 for(iidx=0;iidx<4*DIM;iidx++)
522 /* Start outer loop over neighborlists */
523 for(iidx=0; iidx<nri; iidx++)
525 /* Load shift vector for this list */
526 i_shift_offset = DIM*shiftidx[iidx];
528 /* Load limits for loop over neighbors */
529 j_index_start = jindex[iidx];
530 j_index_end = jindex[iidx+1];
532 /* Get outer coordinate index */
534 i_coord_offset = DIM*inr;
536 /* Load i particle coords and add shift vector */
537 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
539 fix0 = _mm256_setzero_ps();
540 fiy0 = _mm256_setzero_ps();
541 fiz0 = _mm256_setzero_ps();
543 /* Load parameters for i particles */
544 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
545 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
547 /* Start inner kernel loop */
548 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
551 /* Get j neighbor index, and coordinate index */
560 j_coord_offsetA = DIM*jnrA;
561 j_coord_offsetB = DIM*jnrB;
562 j_coord_offsetC = DIM*jnrC;
563 j_coord_offsetD = DIM*jnrD;
564 j_coord_offsetE = DIM*jnrE;
565 j_coord_offsetF = DIM*jnrF;
566 j_coord_offsetG = DIM*jnrG;
567 j_coord_offsetH = DIM*jnrH;
569 /* load j atom coordinates */
570 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
571 x+j_coord_offsetC,x+j_coord_offsetD,
572 x+j_coord_offsetE,x+j_coord_offsetF,
573 x+j_coord_offsetG,x+j_coord_offsetH,
576 /* Calculate displacement vector */
577 dx00 = _mm256_sub_ps(ix0,jx0);
578 dy00 = _mm256_sub_ps(iy0,jy0);
579 dz00 = _mm256_sub_ps(iz0,jz0);
581 /* Calculate squared distance and things based on it */
582 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
584 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
586 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
588 /* Load parameters for j particles */
589 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
590 charge+jnrC+0,charge+jnrD+0,
591 charge+jnrE+0,charge+jnrF+0,
592 charge+jnrG+0,charge+jnrH+0);
593 vdwjidx0A = 2*vdwtype[jnrA+0];
594 vdwjidx0B = 2*vdwtype[jnrB+0];
595 vdwjidx0C = 2*vdwtype[jnrC+0];
596 vdwjidx0D = 2*vdwtype[jnrD+0];
597 vdwjidx0E = 2*vdwtype[jnrE+0];
598 vdwjidx0F = 2*vdwtype[jnrF+0];
599 vdwjidx0G = 2*vdwtype[jnrG+0];
600 vdwjidx0H = 2*vdwtype[jnrH+0];
602 /**************************
603 * CALCULATE INTERACTIONS *
604 **************************/
606 /* Compute parameters for interactions between i and j atoms */
607 qq00 = _mm256_mul_ps(iq0,jq0);
608 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
609 vdwioffsetptr0+vdwjidx0B,
610 vdwioffsetptr0+vdwjidx0C,
611 vdwioffsetptr0+vdwjidx0D,
612 vdwioffsetptr0+vdwjidx0E,
613 vdwioffsetptr0+vdwjidx0F,
614 vdwioffsetptr0+vdwjidx0G,
615 vdwioffsetptr0+vdwjidx0H,
618 /* COULOMB ELECTROSTATICS */
619 velec = _mm256_mul_ps(qq00,rinv00);
620 felec = _mm256_mul_ps(velec,rinvsq00);
622 /* LENNARD-JONES DISPERSION/REPULSION */
624 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
625 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
627 fscal = _mm256_add_ps(felec,fvdw);
629 /* Calculate temporary vectorial force */
630 tx = _mm256_mul_ps(fscal,dx00);
631 ty = _mm256_mul_ps(fscal,dy00);
632 tz = _mm256_mul_ps(fscal,dz00);
634 /* Update vectorial force */
635 fix0 = _mm256_add_ps(fix0,tx);
636 fiy0 = _mm256_add_ps(fiy0,ty);
637 fiz0 = _mm256_add_ps(fiz0,tz);
639 fjptrA = f+j_coord_offsetA;
640 fjptrB = f+j_coord_offsetB;
641 fjptrC = f+j_coord_offsetC;
642 fjptrD = f+j_coord_offsetD;
643 fjptrE = f+j_coord_offsetE;
644 fjptrF = f+j_coord_offsetF;
645 fjptrG = f+j_coord_offsetG;
646 fjptrH = f+j_coord_offsetH;
647 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
649 /* Inner loop uses 33 flops */
655 /* Get j neighbor index, and coordinate index */
656 jnrlistA = jjnr[jidx];
657 jnrlistB = jjnr[jidx+1];
658 jnrlistC = jjnr[jidx+2];
659 jnrlistD = jjnr[jidx+3];
660 jnrlistE = jjnr[jidx+4];
661 jnrlistF = jjnr[jidx+5];
662 jnrlistG = jjnr[jidx+6];
663 jnrlistH = jjnr[jidx+7];
664 /* Sign of each element will be negative for non-real atoms.
665 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
666 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
668 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
669 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
671 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
672 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
673 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
674 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
675 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
676 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
677 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
678 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
679 j_coord_offsetA = DIM*jnrA;
680 j_coord_offsetB = DIM*jnrB;
681 j_coord_offsetC = DIM*jnrC;
682 j_coord_offsetD = DIM*jnrD;
683 j_coord_offsetE = DIM*jnrE;
684 j_coord_offsetF = DIM*jnrF;
685 j_coord_offsetG = DIM*jnrG;
686 j_coord_offsetH = DIM*jnrH;
688 /* load j atom coordinates */
689 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
690 x+j_coord_offsetC,x+j_coord_offsetD,
691 x+j_coord_offsetE,x+j_coord_offsetF,
692 x+j_coord_offsetG,x+j_coord_offsetH,
695 /* Calculate displacement vector */
696 dx00 = _mm256_sub_ps(ix0,jx0);
697 dy00 = _mm256_sub_ps(iy0,jy0);
698 dz00 = _mm256_sub_ps(iz0,jz0);
700 /* Calculate squared distance and things based on it */
701 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
703 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
705 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
707 /* Load parameters for j particles */
708 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
709 charge+jnrC+0,charge+jnrD+0,
710 charge+jnrE+0,charge+jnrF+0,
711 charge+jnrG+0,charge+jnrH+0);
712 vdwjidx0A = 2*vdwtype[jnrA+0];
713 vdwjidx0B = 2*vdwtype[jnrB+0];
714 vdwjidx0C = 2*vdwtype[jnrC+0];
715 vdwjidx0D = 2*vdwtype[jnrD+0];
716 vdwjidx0E = 2*vdwtype[jnrE+0];
717 vdwjidx0F = 2*vdwtype[jnrF+0];
718 vdwjidx0G = 2*vdwtype[jnrG+0];
719 vdwjidx0H = 2*vdwtype[jnrH+0];
721 /**************************
722 * CALCULATE INTERACTIONS *
723 **************************/
725 /* Compute parameters for interactions between i and j atoms */
726 qq00 = _mm256_mul_ps(iq0,jq0);
727 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
728 vdwioffsetptr0+vdwjidx0B,
729 vdwioffsetptr0+vdwjidx0C,
730 vdwioffsetptr0+vdwjidx0D,
731 vdwioffsetptr0+vdwjidx0E,
732 vdwioffsetptr0+vdwjidx0F,
733 vdwioffsetptr0+vdwjidx0G,
734 vdwioffsetptr0+vdwjidx0H,
737 /* COULOMB ELECTROSTATICS */
738 velec = _mm256_mul_ps(qq00,rinv00);
739 felec = _mm256_mul_ps(velec,rinvsq00);
741 /* LENNARD-JONES DISPERSION/REPULSION */
743 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
744 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
746 fscal = _mm256_add_ps(felec,fvdw);
748 fscal = _mm256_andnot_ps(dummy_mask,fscal);
750 /* Calculate temporary vectorial force */
751 tx = _mm256_mul_ps(fscal,dx00);
752 ty = _mm256_mul_ps(fscal,dy00);
753 tz = _mm256_mul_ps(fscal,dz00);
755 /* Update vectorial force */
756 fix0 = _mm256_add_ps(fix0,tx);
757 fiy0 = _mm256_add_ps(fiy0,ty);
758 fiz0 = _mm256_add_ps(fiz0,tz);
760 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
761 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
762 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
763 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
764 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
765 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
766 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
767 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
768 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
770 /* Inner loop uses 33 flops */
773 /* End of innermost loop */
775 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
776 f+i_coord_offset,fshift+i_shift_offset);
778 /* Increment number of inner iterations */
779 inneriter += j_index_end - j_index_start;
781 /* Outer loop uses 7 flops */
784 /* Increment number of outer iterations */
787 /* Update outer/inner flops */
789 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*33);