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36 * Note: this file was generated by the GROMACS sse4_1_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_sse4_1_single.h"
48 #include "kernelutil_x86_sse4_1_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_VF_sse4_1_single
52 * Electrostatics interaction: CubicSplineTable
53 * VdW interaction: LennardJones
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_VF_sse4_1_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 refer to j loop unrolling done with SSE, e.g. for the four 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 jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
86 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
87 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
88 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
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 __m128i ifour = _mm_set1_epi32(4);
98 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
100 __m128 dummy_mask,cutoff_mask;
101 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
102 __m128 one = _mm_set1_ps(1.0);
103 __m128 two = _mm_set1_ps(2.0);
109 jindex = nlist->jindex;
111 shiftidx = nlist->shift;
113 shiftvec = fr->shift_vec[0];
114 fshift = fr->fshift[0];
115 facel = _mm_set1_ps(fr->epsfac);
116 charge = mdatoms->chargeA;
117 nvdwtype = fr->ntype;
119 vdwtype = mdatoms->typeA;
121 vftab = kernel_data->table_elec->data;
122 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
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 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
162 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
164 /* Reset potential sums */
165 velecsum = _mm_setzero_ps();
166 vvdwsum = _mm_setzero_ps();
168 /* Start inner kernel loop */
169 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
172 /* Get j neighbor index, and coordinate index */
177 j_coord_offsetA = DIM*jnrA;
178 j_coord_offsetB = DIM*jnrB;
179 j_coord_offsetC = DIM*jnrC;
180 j_coord_offsetD = DIM*jnrD;
182 /* load j atom coordinates */
183 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
184 x+j_coord_offsetC,x+j_coord_offsetD,
187 /* Calculate displacement vector */
188 dx00 = _mm_sub_ps(ix0,jx0);
189 dy00 = _mm_sub_ps(iy0,jy0);
190 dz00 = _mm_sub_ps(iz0,jz0);
192 /* Calculate squared distance and things based on it */
193 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
195 rinv00 = gmx_mm_invsqrt_ps(rsq00);
197 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
199 /* Load parameters for j particles */
200 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
201 charge+jnrC+0,charge+jnrD+0);
202 vdwjidx0A = 2*vdwtype[jnrA+0];
203 vdwjidx0B = 2*vdwtype[jnrB+0];
204 vdwjidx0C = 2*vdwtype[jnrC+0];
205 vdwjidx0D = 2*vdwtype[jnrD+0];
207 /**************************
208 * CALCULATE INTERACTIONS *
209 **************************/
211 r00 = _mm_mul_ps(rsq00,rinv00);
213 /* Compute parameters for interactions between i and j atoms */
214 qq00 = _mm_mul_ps(iq0,jq0);
215 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
216 vdwparam+vdwioffset0+vdwjidx0B,
217 vdwparam+vdwioffset0+vdwjidx0C,
218 vdwparam+vdwioffset0+vdwjidx0D,
221 /* Calculate table index by multiplying r with table scale and truncate to integer */
222 rt = _mm_mul_ps(r00,vftabscale);
223 vfitab = _mm_cvttps_epi32(rt);
224 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
225 vfitab = _mm_slli_epi32(vfitab,2);
227 /* CUBIC SPLINE TABLE ELECTROSTATICS */
228 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
229 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
230 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
231 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
232 _MM_TRANSPOSE4_PS(Y,F,G,H);
233 Heps = _mm_mul_ps(vfeps,H);
234 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
235 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
236 velec = _mm_mul_ps(qq00,VV);
237 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
238 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
240 /* LENNARD-JONES DISPERSION/REPULSION */
242 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
243 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
244 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
245 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
246 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
248 /* Update potential sum for this i atom from the interaction with this j atom. */
249 velecsum = _mm_add_ps(velecsum,velec);
250 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
252 fscal = _mm_add_ps(felec,fvdw);
254 /* Calculate temporary vectorial force */
255 tx = _mm_mul_ps(fscal,dx00);
256 ty = _mm_mul_ps(fscal,dy00);
257 tz = _mm_mul_ps(fscal,dz00);
259 /* Update vectorial force */
260 fix0 = _mm_add_ps(fix0,tx);
261 fiy0 = _mm_add_ps(fiy0,ty);
262 fiz0 = _mm_add_ps(fiz0,tz);
264 fjptrA = f+j_coord_offsetA;
265 fjptrB = f+j_coord_offsetB;
266 fjptrC = f+j_coord_offsetC;
267 fjptrD = f+j_coord_offsetD;
268 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
270 /* Inner loop uses 56 flops */
276 /* Get j neighbor index, and coordinate index */
277 jnrlistA = jjnr[jidx];
278 jnrlistB = jjnr[jidx+1];
279 jnrlistC = jjnr[jidx+2];
280 jnrlistD = jjnr[jidx+3];
281 /* Sign of each element will be negative for non-real atoms.
282 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
283 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
285 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
286 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
287 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
288 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
289 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
290 j_coord_offsetA = DIM*jnrA;
291 j_coord_offsetB = DIM*jnrB;
292 j_coord_offsetC = DIM*jnrC;
293 j_coord_offsetD = DIM*jnrD;
295 /* load j atom coordinates */
296 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
297 x+j_coord_offsetC,x+j_coord_offsetD,
300 /* Calculate displacement vector */
301 dx00 = _mm_sub_ps(ix0,jx0);
302 dy00 = _mm_sub_ps(iy0,jy0);
303 dz00 = _mm_sub_ps(iz0,jz0);
305 /* Calculate squared distance and things based on it */
306 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
308 rinv00 = gmx_mm_invsqrt_ps(rsq00);
310 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
312 /* Load parameters for j particles */
313 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
314 charge+jnrC+0,charge+jnrD+0);
315 vdwjidx0A = 2*vdwtype[jnrA+0];
316 vdwjidx0B = 2*vdwtype[jnrB+0];
317 vdwjidx0C = 2*vdwtype[jnrC+0];
318 vdwjidx0D = 2*vdwtype[jnrD+0];
320 /**************************
321 * CALCULATE INTERACTIONS *
322 **************************/
324 r00 = _mm_mul_ps(rsq00,rinv00);
325 r00 = _mm_andnot_ps(dummy_mask,r00);
327 /* Compute parameters for interactions between i and j atoms */
328 qq00 = _mm_mul_ps(iq0,jq0);
329 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
330 vdwparam+vdwioffset0+vdwjidx0B,
331 vdwparam+vdwioffset0+vdwjidx0C,
332 vdwparam+vdwioffset0+vdwjidx0D,
335 /* Calculate table index by multiplying r with table scale and truncate to integer */
336 rt = _mm_mul_ps(r00,vftabscale);
337 vfitab = _mm_cvttps_epi32(rt);
338 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
339 vfitab = _mm_slli_epi32(vfitab,2);
341 /* CUBIC SPLINE TABLE ELECTROSTATICS */
342 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
343 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
344 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
345 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
346 _MM_TRANSPOSE4_PS(Y,F,G,H);
347 Heps = _mm_mul_ps(vfeps,H);
348 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
349 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
350 velec = _mm_mul_ps(qq00,VV);
351 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
352 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
354 /* LENNARD-JONES DISPERSION/REPULSION */
356 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
357 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
358 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
359 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
360 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
362 /* Update potential sum for this i atom from the interaction with this j atom. */
363 velec = _mm_andnot_ps(dummy_mask,velec);
364 velecsum = _mm_add_ps(velecsum,velec);
365 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
366 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
368 fscal = _mm_add_ps(felec,fvdw);
370 fscal = _mm_andnot_ps(dummy_mask,fscal);
372 /* Calculate temporary vectorial force */
373 tx = _mm_mul_ps(fscal,dx00);
374 ty = _mm_mul_ps(fscal,dy00);
375 tz = _mm_mul_ps(fscal,dz00);
377 /* Update vectorial force */
378 fix0 = _mm_add_ps(fix0,tx);
379 fiy0 = _mm_add_ps(fiy0,ty);
380 fiz0 = _mm_add_ps(fiz0,tz);
382 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
383 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
384 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
385 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
386 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
388 /* Inner loop uses 57 flops */
391 /* End of innermost loop */
393 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
394 f+i_coord_offset,fshift+i_shift_offset);
397 /* Update potential energies */
398 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
399 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
401 /* Increment number of inner iterations */
402 inneriter += j_index_end - j_index_start;
404 /* Outer loop uses 9 flops */
407 /* Increment number of outer iterations */
410 /* Update outer/inner flops */
412 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*57);
415 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_F_sse4_1_single
416 * Electrostatics interaction: CubicSplineTable
417 * VdW interaction: LennardJones
418 * Geometry: Particle-Particle
419 * Calculate force/pot: Force
422 nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_F_sse4_1_single
423 (t_nblist * gmx_restrict nlist,
424 rvec * gmx_restrict xx,
425 rvec * gmx_restrict ff,
426 t_forcerec * gmx_restrict fr,
427 t_mdatoms * gmx_restrict mdatoms,
428 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
429 t_nrnb * gmx_restrict nrnb)
431 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
432 * just 0 for non-waters.
433 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
434 * jnr indices corresponding to data put in the four positions in the SIMD register.
436 int i_shift_offset,i_coord_offset,outeriter,inneriter;
437 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
438 int jnrA,jnrB,jnrC,jnrD;
439 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
440 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
441 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
443 real *shiftvec,*fshift,*x,*f;
444 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
446 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
448 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
449 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
450 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
451 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
452 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
455 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
458 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
459 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
461 __m128i ifour = _mm_set1_epi32(4);
462 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
464 __m128 dummy_mask,cutoff_mask;
465 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
466 __m128 one = _mm_set1_ps(1.0);
467 __m128 two = _mm_set1_ps(2.0);
473 jindex = nlist->jindex;
475 shiftidx = nlist->shift;
477 shiftvec = fr->shift_vec[0];
478 fshift = fr->fshift[0];
479 facel = _mm_set1_ps(fr->epsfac);
480 charge = mdatoms->chargeA;
481 nvdwtype = fr->ntype;
483 vdwtype = mdatoms->typeA;
485 vftab = kernel_data->table_elec->data;
486 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
488 /* Avoid stupid compiler warnings */
489 jnrA = jnrB = jnrC = jnrD = 0;
498 for(iidx=0;iidx<4*DIM;iidx++)
503 /* Start outer loop over neighborlists */
504 for(iidx=0; iidx<nri; iidx++)
506 /* Load shift vector for this list */
507 i_shift_offset = DIM*shiftidx[iidx];
509 /* Load limits for loop over neighbors */
510 j_index_start = jindex[iidx];
511 j_index_end = jindex[iidx+1];
513 /* Get outer coordinate index */
515 i_coord_offset = DIM*inr;
517 /* Load i particle coords and add shift vector */
518 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
520 fix0 = _mm_setzero_ps();
521 fiy0 = _mm_setzero_ps();
522 fiz0 = _mm_setzero_ps();
524 /* Load parameters for i particles */
525 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
526 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
528 /* Start inner kernel loop */
529 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
532 /* Get j neighbor index, and coordinate index */
537 j_coord_offsetA = DIM*jnrA;
538 j_coord_offsetB = DIM*jnrB;
539 j_coord_offsetC = DIM*jnrC;
540 j_coord_offsetD = DIM*jnrD;
542 /* load j atom coordinates */
543 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
544 x+j_coord_offsetC,x+j_coord_offsetD,
547 /* Calculate displacement vector */
548 dx00 = _mm_sub_ps(ix0,jx0);
549 dy00 = _mm_sub_ps(iy0,jy0);
550 dz00 = _mm_sub_ps(iz0,jz0);
552 /* Calculate squared distance and things based on it */
553 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
555 rinv00 = gmx_mm_invsqrt_ps(rsq00);
557 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
559 /* Load parameters for j particles */
560 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
561 charge+jnrC+0,charge+jnrD+0);
562 vdwjidx0A = 2*vdwtype[jnrA+0];
563 vdwjidx0B = 2*vdwtype[jnrB+0];
564 vdwjidx0C = 2*vdwtype[jnrC+0];
565 vdwjidx0D = 2*vdwtype[jnrD+0];
567 /**************************
568 * CALCULATE INTERACTIONS *
569 **************************/
571 r00 = _mm_mul_ps(rsq00,rinv00);
573 /* Compute parameters for interactions between i and j atoms */
574 qq00 = _mm_mul_ps(iq0,jq0);
575 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
576 vdwparam+vdwioffset0+vdwjidx0B,
577 vdwparam+vdwioffset0+vdwjidx0C,
578 vdwparam+vdwioffset0+vdwjidx0D,
581 /* Calculate table index by multiplying r with table scale and truncate to integer */
582 rt = _mm_mul_ps(r00,vftabscale);
583 vfitab = _mm_cvttps_epi32(rt);
584 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
585 vfitab = _mm_slli_epi32(vfitab,2);
587 /* CUBIC SPLINE TABLE ELECTROSTATICS */
588 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
589 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
590 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
591 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
592 _MM_TRANSPOSE4_PS(Y,F,G,H);
593 Heps = _mm_mul_ps(vfeps,H);
594 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
595 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
596 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
598 /* LENNARD-JONES DISPERSION/REPULSION */
600 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
601 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
603 fscal = _mm_add_ps(felec,fvdw);
605 /* Calculate temporary vectorial force */
606 tx = _mm_mul_ps(fscal,dx00);
607 ty = _mm_mul_ps(fscal,dy00);
608 tz = _mm_mul_ps(fscal,dz00);
610 /* Update vectorial force */
611 fix0 = _mm_add_ps(fix0,tx);
612 fiy0 = _mm_add_ps(fiy0,ty);
613 fiz0 = _mm_add_ps(fiz0,tz);
615 fjptrA = f+j_coord_offsetA;
616 fjptrB = f+j_coord_offsetB;
617 fjptrC = f+j_coord_offsetC;
618 fjptrD = f+j_coord_offsetD;
619 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
621 /* Inner loop uses 47 flops */
627 /* Get j neighbor index, and coordinate index */
628 jnrlistA = jjnr[jidx];
629 jnrlistB = jjnr[jidx+1];
630 jnrlistC = jjnr[jidx+2];
631 jnrlistD = jjnr[jidx+3];
632 /* Sign of each element will be negative for non-real atoms.
633 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
634 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
636 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
637 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
638 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
639 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
640 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
641 j_coord_offsetA = DIM*jnrA;
642 j_coord_offsetB = DIM*jnrB;
643 j_coord_offsetC = DIM*jnrC;
644 j_coord_offsetD = DIM*jnrD;
646 /* load j atom coordinates */
647 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
648 x+j_coord_offsetC,x+j_coord_offsetD,
651 /* Calculate displacement vector */
652 dx00 = _mm_sub_ps(ix0,jx0);
653 dy00 = _mm_sub_ps(iy0,jy0);
654 dz00 = _mm_sub_ps(iz0,jz0);
656 /* Calculate squared distance and things based on it */
657 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
659 rinv00 = gmx_mm_invsqrt_ps(rsq00);
661 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
663 /* Load parameters for j particles */
664 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
665 charge+jnrC+0,charge+jnrD+0);
666 vdwjidx0A = 2*vdwtype[jnrA+0];
667 vdwjidx0B = 2*vdwtype[jnrB+0];
668 vdwjidx0C = 2*vdwtype[jnrC+0];
669 vdwjidx0D = 2*vdwtype[jnrD+0];
671 /**************************
672 * CALCULATE INTERACTIONS *
673 **************************/
675 r00 = _mm_mul_ps(rsq00,rinv00);
676 r00 = _mm_andnot_ps(dummy_mask,r00);
678 /* Compute parameters for interactions between i and j atoms */
679 qq00 = _mm_mul_ps(iq0,jq0);
680 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
681 vdwparam+vdwioffset0+vdwjidx0B,
682 vdwparam+vdwioffset0+vdwjidx0C,
683 vdwparam+vdwioffset0+vdwjidx0D,
686 /* Calculate table index by multiplying r with table scale and truncate to integer */
687 rt = _mm_mul_ps(r00,vftabscale);
688 vfitab = _mm_cvttps_epi32(rt);
689 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
690 vfitab = _mm_slli_epi32(vfitab,2);
692 /* CUBIC SPLINE TABLE ELECTROSTATICS */
693 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
694 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
695 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
696 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
697 _MM_TRANSPOSE4_PS(Y,F,G,H);
698 Heps = _mm_mul_ps(vfeps,H);
699 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
700 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
701 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
703 /* LENNARD-JONES DISPERSION/REPULSION */
705 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
706 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
708 fscal = _mm_add_ps(felec,fvdw);
710 fscal = _mm_andnot_ps(dummy_mask,fscal);
712 /* Calculate temporary vectorial force */
713 tx = _mm_mul_ps(fscal,dx00);
714 ty = _mm_mul_ps(fscal,dy00);
715 tz = _mm_mul_ps(fscal,dz00);
717 /* Update vectorial force */
718 fix0 = _mm_add_ps(fix0,tx);
719 fiy0 = _mm_add_ps(fiy0,ty);
720 fiz0 = _mm_add_ps(fiz0,tz);
722 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
723 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
724 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
725 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
726 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
728 /* Inner loop uses 48 flops */
731 /* End of innermost loop */
733 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
734 f+i_coord_offset,fshift+i_shift_offset);
736 /* Increment number of inner iterations */
737 inneriter += j_index_end - j_index_start;
739 /* Outer loop uses 7 flops */
742 /* Increment number of outer iterations */
745 /* Update outer/inner flops */
747 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*48);