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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_sse2_single.h"
50 #include "kernelutil_x86_sse2_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJEw_GeomP1P1_VF_sse2_single
54 * Electrostatics interaction: None
55 * VdW interaction: LJEwald
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecNone_VdwLJEw_GeomP1P1_VF_sse2_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 refer to j loop unrolling done with SSE, e.g. for the four 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 jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
84 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
87 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
88 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
89 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
91 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
94 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
95 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
97 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
99 __m128 one_half = _mm_set1_ps(0.5);
100 __m128 minus_one = _mm_set1_ps(-1.0);
101 __m128 dummy_mask,cutoff_mask;
102 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
103 __m128 one = _mm_set1_ps(1.0);
104 __m128 two = _mm_set1_ps(2.0);
110 jindex = nlist->jindex;
112 shiftidx = nlist->shift;
114 shiftvec = fr->shift_vec[0];
115 fshift = fr->fshift[0];
116 nvdwtype = fr->ntype;
118 vdwtype = mdatoms->typeA;
119 vdwgridparam = fr->ljpme_c6grid;
120 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
121 ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
122 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
124 /* Avoid stupid compiler warnings */
125 jnrA = jnrB = jnrC = jnrD = 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_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
156 fix0 = _mm_setzero_ps();
157 fiy0 = _mm_setzero_ps();
158 fiz0 = _mm_setzero_ps();
160 /* Load parameters for i particles */
161 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
163 /* Reset potential sums */
164 vvdwsum = _mm_setzero_ps();
166 /* Start inner kernel loop */
167 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
170 /* Get j neighbor index, and coordinate index */
175 j_coord_offsetA = DIM*jnrA;
176 j_coord_offsetB = DIM*jnrB;
177 j_coord_offsetC = DIM*jnrC;
178 j_coord_offsetD = DIM*jnrD;
180 /* load j atom coordinates */
181 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
182 x+j_coord_offsetC,x+j_coord_offsetD,
185 /* Calculate displacement vector */
186 dx00 = _mm_sub_ps(ix0,jx0);
187 dy00 = _mm_sub_ps(iy0,jy0);
188 dz00 = _mm_sub_ps(iz0,jz0);
190 /* Calculate squared distance and things based on it */
191 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
193 rinv00 = gmx_mm_invsqrt_ps(rsq00);
195 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
197 /* Load parameters for j particles */
198 vdwjidx0A = 2*vdwtype[jnrA+0];
199 vdwjidx0B = 2*vdwtype[jnrB+0];
200 vdwjidx0C = 2*vdwtype[jnrC+0];
201 vdwjidx0D = 2*vdwtype[jnrD+0];
203 /**************************
204 * CALCULATE INTERACTIONS *
205 **************************/
207 r00 = _mm_mul_ps(rsq00,rinv00);
209 /* Compute parameters for interactions between i and j atoms */
210 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
211 vdwparam+vdwioffset0+vdwjidx0B,
212 vdwparam+vdwioffset0+vdwjidx0C,
213 vdwparam+vdwioffset0+vdwjidx0D,
215 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
216 vdwgridparam+vdwioffset0+vdwjidx0B,
217 vdwgridparam+vdwioffset0+vdwjidx0C,
218 vdwgridparam+vdwioffset0+vdwjidx0D);
220 /* Analytical LJ-PME */
221 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
222 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
223 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
224 exponent = gmx_simd_exp_r(ewcljrsq);
225 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
226 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
227 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
228 vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix);
229 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
230 vvdw = _mm_sub_ps(_mm_mul_ps(vvdw12,one_twelfth),_mm_mul_ps(vvdw6,one_sixth));
231 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
232 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,_mm_sub_ps(vvdw6,_mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)))),rinvsq00);
234 /* Update potential sum for this i atom from the interaction with this j atom. */
235 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
239 /* Calculate temporary vectorial force */
240 tx = _mm_mul_ps(fscal,dx00);
241 ty = _mm_mul_ps(fscal,dy00);
242 tz = _mm_mul_ps(fscal,dz00);
244 /* Update vectorial force */
245 fix0 = _mm_add_ps(fix0,tx);
246 fiy0 = _mm_add_ps(fiy0,ty);
247 fiz0 = _mm_add_ps(fiz0,tz);
249 fjptrA = f+j_coord_offsetA;
250 fjptrB = f+j_coord_offsetB;
251 fjptrC = f+j_coord_offsetC;
252 fjptrD = f+j_coord_offsetD;
253 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
255 /* Inner loop uses 51 flops */
261 /* Get j neighbor index, and coordinate index */
262 jnrlistA = jjnr[jidx];
263 jnrlistB = jjnr[jidx+1];
264 jnrlistC = jjnr[jidx+2];
265 jnrlistD = jjnr[jidx+3];
266 /* Sign of each element will be negative for non-real atoms.
267 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
268 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
270 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
271 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
272 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
273 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
274 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
275 j_coord_offsetA = DIM*jnrA;
276 j_coord_offsetB = DIM*jnrB;
277 j_coord_offsetC = DIM*jnrC;
278 j_coord_offsetD = DIM*jnrD;
280 /* load j atom coordinates */
281 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
282 x+j_coord_offsetC,x+j_coord_offsetD,
285 /* Calculate displacement vector */
286 dx00 = _mm_sub_ps(ix0,jx0);
287 dy00 = _mm_sub_ps(iy0,jy0);
288 dz00 = _mm_sub_ps(iz0,jz0);
290 /* Calculate squared distance and things based on it */
291 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
293 rinv00 = gmx_mm_invsqrt_ps(rsq00);
295 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
297 /* Load parameters for j particles */
298 vdwjidx0A = 2*vdwtype[jnrA+0];
299 vdwjidx0B = 2*vdwtype[jnrB+0];
300 vdwjidx0C = 2*vdwtype[jnrC+0];
301 vdwjidx0D = 2*vdwtype[jnrD+0];
303 /**************************
304 * CALCULATE INTERACTIONS *
305 **************************/
307 r00 = _mm_mul_ps(rsq00,rinv00);
308 r00 = _mm_andnot_ps(dummy_mask,r00);
310 /* Compute parameters for interactions between i and j atoms */
311 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
312 vdwparam+vdwioffset0+vdwjidx0B,
313 vdwparam+vdwioffset0+vdwjidx0C,
314 vdwparam+vdwioffset0+vdwjidx0D,
316 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
317 vdwgridparam+vdwioffset0+vdwjidx0B,
318 vdwgridparam+vdwioffset0+vdwjidx0C,
319 vdwgridparam+vdwioffset0+vdwjidx0D);
321 /* Analytical LJ-PME */
322 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
323 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
324 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
325 exponent = gmx_simd_exp_r(ewcljrsq);
326 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
327 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
328 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
329 vvdw6 = _mm_mul_ps(_mm_sub_ps(c6_00,_mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly))),rinvsix);
330 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
331 vvdw = _mm_sub_ps(_mm_mul_ps(vvdw12,one_twelfth),_mm_mul_ps(vvdw6,one_sixth));
332 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
333 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,_mm_sub_ps(vvdw6,_mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6)))),rinvsq00);
335 /* Update potential sum for this i atom from the interaction with this j atom. */
336 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
337 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
341 fscal = _mm_andnot_ps(dummy_mask,fscal);
343 /* Calculate temporary vectorial force */
344 tx = _mm_mul_ps(fscal,dx00);
345 ty = _mm_mul_ps(fscal,dy00);
346 tz = _mm_mul_ps(fscal,dz00);
348 /* Update vectorial force */
349 fix0 = _mm_add_ps(fix0,tx);
350 fiy0 = _mm_add_ps(fiy0,ty);
351 fiz0 = _mm_add_ps(fiz0,tz);
353 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
354 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
355 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
356 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
357 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
359 /* Inner loop uses 52 flops */
362 /* End of innermost loop */
364 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
365 f+i_coord_offset,fshift+i_shift_offset);
368 /* Update potential energies */
369 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
371 /* Increment number of inner iterations */
372 inneriter += j_index_end - j_index_start;
374 /* Outer loop uses 7 flops */
377 /* Increment number of outer iterations */
380 /* Update outer/inner flops */
382 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*7 + inneriter*52);
385 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJEw_GeomP1P1_F_sse2_single
386 * Electrostatics interaction: None
387 * VdW interaction: LJEwald
388 * Geometry: Particle-Particle
389 * Calculate force/pot: Force
392 nb_kernel_ElecNone_VdwLJEw_GeomP1P1_F_sse2_single
393 (t_nblist * gmx_restrict nlist,
394 rvec * gmx_restrict xx,
395 rvec * gmx_restrict ff,
396 t_forcerec * gmx_restrict fr,
397 t_mdatoms * gmx_restrict mdatoms,
398 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
399 t_nrnb * gmx_restrict nrnb)
401 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
402 * just 0 for non-waters.
403 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
404 * jnr indices corresponding to data put in the four positions in the SIMD register.
406 int i_shift_offset,i_coord_offset,outeriter,inneriter;
407 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
408 int jnrA,jnrB,jnrC,jnrD;
409 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
410 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
411 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
413 real *shiftvec,*fshift,*x,*f;
414 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
416 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
418 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
419 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
420 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
421 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
423 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
426 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
427 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
429 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
431 __m128 one_half = _mm_set1_ps(0.5);
432 __m128 minus_one = _mm_set1_ps(-1.0);
433 __m128 dummy_mask,cutoff_mask;
434 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
435 __m128 one = _mm_set1_ps(1.0);
436 __m128 two = _mm_set1_ps(2.0);
442 jindex = nlist->jindex;
444 shiftidx = nlist->shift;
446 shiftvec = fr->shift_vec[0];
447 fshift = fr->fshift[0];
448 nvdwtype = fr->ntype;
450 vdwtype = mdatoms->typeA;
451 vdwgridparam = fr->ljpme_c6grid;
452 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
453 ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
454 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
456 /* Avoid stupid compiler warnings */
457 jnrA = jnrB = jnrC = jnrD = 0;
466 for(iidx=0;iidx<4*DIM;iidx++)
471 /* Start outer loop over neighborlists */
472 for(iidx=0; iidx<nri; iidx++)
474 /* Load shift vector for this list */
475 i_shift_offset = DIM*shiftidx[iidx];
477 /* Load limits for loop over neighbors */
478 j_index_start = jindex[iidx];
479 j_index_end = jindex[iidx+1];
481 /* Get outer coordinate index */
483 i_coord_offset = DIM*inr;
485 /* Load i particle coords and add shift vector */
486 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
488 fix0 = _mm_setzero_ps();
489 fiy0 = _mm_setzero_ps();
490 fiz0 = _mm_setzero_ps();
492 /* Load parameters for i particles */
493 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
495 /* Start inner kernel loop */
496 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
499 /* Get j neighbor index, and coordinate index */
504 j_coord_offsetA = DIM*jnrA;
505 j_coord_offsetB = DIM*jnrB;
506 j_coord_offsetC = DIM*jnrC;
507 j_coord_offsetD = DIM*jnrD;
509 /* load j atom coordinates */
510 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
511 x+j_coord_offsetC,x+j_coord_offsetD,
514 /* Calculate displacement vector */
515 dx00 = _mm_sub_ps(ix0,jx0);
516 dy00 = _mm_sub_ps(iy0,jy0);
517 dz00 = _mm_sub_ps(iz0,jz0);
519 /* Calculate squared distance and things based on it */
520 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
522 rinv00 = gmx_mm_invsqrt_ps(rsq00);
524 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
526 /* Load parameters for j particles */
527 vdwjidx0A = 2*vdwtype[jnrA+0];
528 vdwjidx0B = 2*vdwtype[jnrB+0];
529 vdwjidx0C = 2*vdwtype[jnrC+0];
530 vdwjidx0D = 2*vdwtype[jnrD+0];
532 /**************************
533 * CALCULATE INTERACTIONS *
534 **************************/
536 r00 = _mm_mul_ps(rsq00,rinv00);
538 /* Compute parameters for interactions between i and j atoms */
539 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
540 vdwparam+vdwioffset0+vdwjidx0B,
541 vdwparam+vdwioffset0+vdwjidx0C,
542 vdwparam+vdwioffset0+vdwjidx0D,
544 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
545 vdwgridparam+vdwioffset0+vdwjidx0B,
546 vdwgridparam+vdwioffset0+vdwjidx0C,
547 vdwgridparam+vdwioffset0+vdwjidx0D);
549 /* Analytical LJ-PME */
550 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
551 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
552 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
553 exponent = gmx_simd_exp_r(ewcljrsq);
554 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
555 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
556 /* f6A = 6 * C6grid * (1 - poly) */
557 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
558 /* f6B = C6grid * exponent * beta^6 */
559 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
560 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
561 fvdw = _mm_mul_ps(_mm_add_ps(_mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),_mm_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00);
565 /* Calculate temporary vectorial force */
566 tx = _mm_mul_ps(fscal,dx00);
567 ty = _mm_mul_ps(fscal,dy00);
568 tz = _mm_mul_ps(fscal,dz00);
570 /* Update vectorial force */
571 fix0 = _mm_add_ps(fix0,tx);
572 fiy0 = _mm_add_ps(fiy0,ty);
573 fiz0 = _mm_add_ps(fiz0,tz);
575 fjptrA = f+j_coord_offsetA;
576 fjptrB = f+j_coord_offsetB;
577 fjptrC = f+j_coord_offsetC;
578 fjptrD = f+j_coord_offsetD;
579 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
581 /* Inner loop uses 46 flops */
587 /* Get j neighbor index, and coordinate index */
588 jnrlistA = jjnr[jidx];
589 jnrlistB = jjnr[jidx+1];
590 jnrlistC = jjnr[jidx+2];
591 jnrlistD = jjnr[jidx+3];
592 /* Sign of each element will be negative for non-real atoms.
593 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
594 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
596 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
597 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
598 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
599 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
600 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
601 j_coord_offsetA = DIM*jnrA;
602 j_coord_offsetB = DIM*jnrB;
603 j_coord_offsetC = DIM*jnrC;
604 j_coord_offsetD = DIM*jnrD;
606 /* load j atom coordinates */
607 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
608 x+j_coord_offsetC,x+j_coord_offsetD,
611 /* Calculate displacement vector */
612 dx00 = _mm_sub_ps(ix0,jx0);
613 dy00 = _mm_sub_ps(iy0,jy0);
614 dz00 = _mm_sub_ps(iz0,jz0);
616 /* Calculate squared distance and things based on it */
617 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
619 rinv00 = gmx_mm_invsqrt_ps(rsq00);
621 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
623 /* Load parameters for j particles */
624 vdwjidx0A = 2*vdwtype[jnrA+0];
625 vdwjidx0B = 2*vdwtype[jnrB+0];
626 vdwjidx0C = 2*vdwtype[jnrC+0];
627 vdwjidx0D = 2*vdwtype[jnrD+0];
629 /**************************
630 * CALCULATE INTERACTIONS *
631 **************************/
633 r00 = _mm_mul_ps(rsq00,rinv00);
634 r00 = _mm_andnot_ps(dummy_mask,r00);
636 /* Compute parameters for interactions between i and j atoms */
637 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
638 vdwparam+vdwioffset0+vdwjidx0B,
639 vdwparam+vdwioffset0+vdwjidx0C,
640 vdwparam+vdwioffset0+vdwjidx0D,
642 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
643 vdwgridparam+vdwioffset0+vdwjidx0B,
644 vdwgridparam+vdwioffset0+vdwjidx0C,
645 vdwgridparam+vdwioffset0+vdwjidx0D);
647 /* Analytical LJ-PME */
648 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
649 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
650 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
651 exponent = gmx_simd_exp_r(ewcljrsq);
652 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
653 poly = _mm_mul_ps(exponent,_mm_add_ps(_mm_sub_ps(one,ewcljrsq),_mm_mul_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half)));
654 /* f6A = 6 * C6grid * (1 - poly) */
655 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
656 /* f6B = C6grid * exponent * beta^6 */
657 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
658 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
659 fvdw = _mm_mul_ps(_mm_add_ps(_mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),_mm_sub_ps(c6_00,f6A)),rinvsix),f6B),rinvsq00);
663 fscal = _mm_andnot_ps(dummy_mask,fscal);
665 /* Calculate temporary vectorial force */
666 tx = _mm_mul_ps(fscal,dx00);
667 ty = _mm_mul_ps(fscal,dy00);
668 tz = _mm_mul_ps(fscal,dz00);
670 /* Update vectorial force */
671 fix0 = _mm_add_ps(fix0,tx);
672 fiy0 = _mm_add_ps(fiy0,ty);
673 fiz0 = _mm_add_ps(fiz0,tz);
675 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
676 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
677 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
678 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
679 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
681 /* Inner loop uses 47 flops */
684 /* End of innermost loop */
686 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
687 f+i_coord_offset,fshift+i_shift_offset);
689 /* Increment number of inner iterations */
690 inneriter += j_index_end - j_index_start;
692 /* Outer loop uses 6 flops */
695 /* Increment number of outer iterations */
698 /* Update outer/inner flops */
700 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*6 + inneriter*47);