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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse2_single.h"
48 #include "kernelutil_x86_sse2_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_VF_sse2_single
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: CubicSplineTable
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_VF_sse2_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_vdw->data;
122 vftabscale = _mm_set1_ps(kernel_data->table_vdw->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_cvtepi32_ps(vfitab));
225 vfitab = _mm_slli_epi32(vfitab,3);
227 /* COULOMB ELECTROSTATICS */
228 velec = _mm_mul_ps(qq00,rinv00);
229 felec = _mm_mul_ps(velec,rinvsq00);
231 /* CUBIC SPLINE TABLE DISPERSION */
232 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
233 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
234 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
235 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
236 _MM_TRANSPOSE4_PS(Y,F,G,H);
237 Heps = _mm_mul_ps(vfeps,H);
238 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
239 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
240 vvdw6 = _mm_mul_ps(c6_00,VV);
241 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
242 fvdw6 = _mm_mul_ps(c6_00,FF);
244 /* CUBIC SPLINE TABLE REPULSION */
245 vfitab = _mm_add_epi32(vfitab,ifour);
246 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
247 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
248 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
249 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
250 _MM_TRANSPOSE4_PS(Y,F,G,H);
251 Heps = _mm_mul_ps(vfeps,H);
252 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
253 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
254 vvdw12 = _mm_mul_ps(c12_00,VV);
255 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
256 fvdw12 = _mm_mul_ps(c12_00,FF);
257 vvdw = _mm_add_ps(vvdw12,vvdw6);
258 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
260 /* Update potential sum for this i atom from the interaction with this j atom. */
261 velecsum = _mm_add_ps(velecsum,velec);
262 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
264 fscal = _mm_add_ps(felec,fvdw);
266 /* Calculate temporary vectorial force */
267 tx = _mm_mul_ps(fscal,dx00);
268 ty = _mm_mul_ps(fscal,dy00);
269 tz = _mm_mul_ps(fscal,dz00);
271 /* Update vectorial force */
272 fix0 = _mm_add_ps(fix0,tx);
273 fiy0 = _mm_add_ps(fiy0,ty);
274 fiz0 = _mm_add_ps(fiz0,tz);
276 fjptrA = f+j_coord_offsetA;
277 fjptrB = f+j_coord_offsetB;
278 fjptrC = f+j_coord_offsetC;
279 fjptrD = f+j_coord_offsetD;
280 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
282 /* Inner loop uses 63 flops */
288 /* Get j neighbor index, and coordinate index */
289 jnrlistA = jjnr[jidx];
290 jnrlistB = jjnr[jidx+1];
291 jnrlistC = jjnr[jidx+2];
292 jnrlistD = jjnr[jidx+3];
293 /* Sign of each element will be negative for non-real atoms.
294 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
295 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
297 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
298 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
299 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
300 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
301 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
302 j_coord_offsetA = DIM*jnrA;
303 j_coord_offsetB = DIM*jnrB;
304 j_coord_offsetC = DIM*jnrC;
305 j_coord_offsetD = DIM*jnrD;
307 /* load j atom coordinates */
308 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
309 x+j_coord_offsetC,x+j_coord_offsetD,
312 /* Calculate displacement vector */
313 dx00 = _mm_sub_ps(ix0,jx0);
314 dy00 = _mm_sub_ps(iy0,jy0);
315 dz00 = _mm_sub_ps(iz0,jz0);
317 /* Calculate squared distance and things based on it */
318 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
320 rinv00 = gmx_mm_invsqrt_ps(rsq00);
322 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
324 /* Load parameters for j particles */
325 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
326 charge+jnrC+0,charge+jnrD+0);
327 vdwjidx0A = 2*vdwtype[jnrA+0];
328 vdwjidx0B = 2*vdwtype[jnrB+0];
329 vdwjidx0C = 2*vdwtype[jnrC+0];
330 vdwjidx0D = 2*vdwtype[jnrD+0];
332 /**************************
333 * CALCULATE INTERACTIONS *
334 **************************/
336 r00 = _mm_mul_ps(rsq00,rinv00);
337 r00 = _mm_andnot_ps(dummy_mask,r00);
339 /* Compute parameters for interactions between i and j atoms */
340 qq00 = _mm_mul_ps(iq0,jq0);
341 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
342 vdwparam+vdwioffset0+vdwjidx0B,
343 vdwparam+vdwioffset0+vdwjidx0C,
344 vdwparam+vdwioffset0+vdwjidx0D,
347 /* Calculate table index by multiplying r with table scale and truncate to integer */
348 rt = _mm_mul_ps(r00,vftabscale);
349 vfitab = _mm_cvttps_epi32(rt);
350 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
351 vfitab = _mm_slli_epi32(vfitab,3);
353 /* COULOMB ELECTROSTATICS */
354 velec = _mm_mul_ps(qq00,rinv00);
355 felec = _mm_mul_ps(velec,rinvsq00);
357 /* CUBIC SPLINE TABLE DISPERSION */
358 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
359 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
360 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
361 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
362 _MM_TRANSPOSE4_PS(Y,F,G,H);
363 Heps = _mm_mul_ps(vfeps,H);
364 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
365 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
366 vvdw6 = _mm_mul_ps(c6_00,VV);
367 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
368 fvdw6 = _mm_mul_ps(c6_00,FF);
370 /* CUBIC SPLINE TABLE REPULSION */
371 vfitab = _mm_add_epi32(vfitab,ifour);
372 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
373 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
374 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
375 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
376 _MM_TRANSPOSE4_PS(Y,F,G,H);
377 Heps = _mm_mul_ps(vfeps,H);
378 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
379 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
380 vvdw12 = _mm_mul_ps(c12_00,VV);
381 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
382 fvdw12 = _mm_mul_ps(c12_00,FF);
383 vvdw = _mm_add_ps(vvdw12,vvdw6);
384 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
386 /* Update potential sum for this i atom from the interaction with this j atom. */
387 velec = _mm_andnot_ps(dummy_mask,velec);
388 velecsum = _mm_add_ps(velecsum,velec);
389 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
390 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
392 fscal = _mm_add_ps(felec,fvdw);
394 fscal = _mm_andnot_ps(dummy_mask,fscal);
396 /* Calculate temporary vectorial force */
397 tx = _mm_mul_ps(fscal,dx00);
398 ty = _mm_mul_ps(fscal,dy00);
399 tz = _mm_mul_ps(fscal,dz00);
401 /* Update vectorial force */
402 fix0 = _mm_add_ps(fix0,tx);
403 fiy0 = _mm_add_ps(fiy0,ty);
404 fiz0 = _mm_add_ps(fiz0,tz);
406 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
407 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
408 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
409 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
410 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
412 /* Inner loop uses 64 flops */
415 /* End of innermost loop */
417 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
418 f+i_coord_offset,fshift+i_shift_offset);
421 /* Update potential energies */
422 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
423 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
425 /* Increment number of inner iterations */
426 inneriter += j_index_end - j_index_start;
428 /* Outer loop uses 9 flops */
431 /* Increment number of outer iterations */
434 /* Update outer/inner flops */
436 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*64);
439 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_F_sse2_single
440 * Electrostatics interaction: Coulomb
441 * VdW interaction: CubicSplineTable
442 * Geometry: Particle-Particle
443 * Calculate force/pot: Force
446 nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_F_sse2_single
447 (t_nblist * gmx_restrict nlist,
448 rvec * gmx_restrict xx,
449 rvec * gmx_restrict ff,
450 t_forcerec * gmx_restrict fr,
451 t_mdatoms * gmx_restrict mdatoms,
452 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
453 t_nrnb * gmx_restrict nrnb)
455 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
456 * just 0 for non-waters.
457 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
458 * jnr indices corresponding to data put in the four positions in the SIMD register.
460 int i_shift_offset,i_coord_offset,outeriter,inneriter;
461 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
462 int jnrA,jnrB,jnrC,jnrD;
463 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
464 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
465 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
467 real *shiftvec,*fshift,*x,*f;
468 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
470 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
472 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
473 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
474 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
475 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
476 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
479 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
482 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
483 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
485 __m128i ifour = _mm_set1_epi32(4);
486 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
488 __m128 dummy_mask,cutoff_mask;
489 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
490 __m128 one = _mm_set1_ps(1.0);
491 __m128 two = _mm_set1_ps(2.0);
497 jindex = nlist->jindex;
499 shiftidx = nlist->shift;
501 shiftvec = fr->shift_vec[0];
502 fshift = fr->fshift[0];
503 facel = _mm_set1_ps(fr->epsfac);
504 charge = mdatoms->chargeA;
505 nvdwtype = fr->ntype;
507 vdwtype = mdatoms->typeA;
509 vftab = kernel_data->table_vdw->data;
510 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
512 /* Avoid stupid compiler warnings */
513 jnrA = jnrB = jnrC = jnrD = 0;
522 for(iidx=0;iidx<4*DIM;iidx++)
527 /* Start outer loop over neighborlists */
528 for(iidx=0; iidx<nri; iidx++)
530 /* Load shift vector for this list */
531 i_shift_offset = DIM*shiftidx[iidx];
533 /* Load limits for loop over neighbors */
534 j_index_start = jindex[iidx];
535 j_index_end = jindex[iidx+1];
537 /* Get outer coordinate index */
539 i_coord_offset = DIM*inr;
541 /* Load i particle coords and add shift vector */
542 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
544 fix0 = _mm_setzero_ps();
545 fiy0 = _mm_setzero_ps();
546 fiz0 = _mm_setzero_ps();
548 /* Load parameters for i particles */
549 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
550 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
552 /* Start inner kernel loop */
553 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
556 /* 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;
566 /* load j atom coordinates */
567 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
568 x+j_coord_offsetC,x+j_coord_offsetD,
571 /* Calculate displacement vector */
572 dx00 = _mm_sub_ps(ix0,jx0);
573 dy00 = _mm_sub_ps(iy0,jy0);
574 dz00 = _mm_sub_ps(iz0,jz0);
576 /* Calculate squared distance and things based on it */
577 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
579 rinv00 = gmx_mm_invsqrt_ps(rsq00);
581 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
583 /* Load parameters for j particles */
584 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
585 charge+jnrC+0,charge+jnrD+0);
586 vdwjidx0A = 2*vdwtype[jnrA+0];
587 vdwjidx0B = 2*vdwtype[jnrB+0];
588 vdwjidx0C = 2*vdwtype[jnrC+0];
589 vdwjidx0D = 2*vdwtype[jnrD+0];
591 /**************************
592 * CALCULATE INTERACTIONS *
593 **************************/
595 r00 = _mm_mul_ps(rsq00,rinv00);
597 /* Compute parameters for interactions between i and j atoms */
598 qq00 = _mm_mul_ps(iq0,jq0);
599 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
600 vdwparam+vdwioffset0+vdwjidx0B,
601 vdwparam+vdwioffset0+vdwjidx0C,
602 vdwparam+vdwioffset0+vdwjidx0D,
605 /* Calculate table index by multiplying r with table scale and truncate to integer */
606 rt = _mm_mul_ps(r00,vftabscale);
607 vfitab = _mm_cvttps_epi32(rt);
608 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
609 vfitab = _mm_slli_epi32(vfitab,3);
611 /* COULOMB ELECTROSTATICS */
612 velec = _mm_mul_ps(qq00,rinv00);
613 felec = _mm_mul_ps(velec,rinvsq00);
615 /* CUBIC SPLINE TABLE DISPERSION */
616 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
617 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
618 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
619 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
620 _MM_TRANSPOSE4_PS(Y,F,G,H);
621 Heps = _mm_mul_ps(vfeps,H);
622 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
623 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
624 fvdw6 = _mm_mul_ps(c6_00,FF);
626 /* CUBIC SPLINE TABLE REPULSION */
627 vfitab = _mm_add_epi32(vfitab,ifour);
628 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
629 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
630 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
631 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
632 _MM_TRANSPOSE4_PS(Y,F,G,H);
633 Heps = _mm_mul_ps(vfeps,H);
634 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
635 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
636 fvdw12 = _mm_mul_ps(c12_00,FF);
637 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
639 fscal = _mm_add_ps(felec,fvdw);
641 /* Calculate temporary vectorial force */
642 tx = _mm_mul_ps(fscal,dx00);
643 ty = _mm_mul_ps(fscal,dy00);
644 tz = _mm_mul_ps(fscal,dz00);
646 /* Update vectorial force */
647 fix0 = _mm_add_ps(fix0,tx);
648 fiy0 = _mm_add_ps(fiy0,ty);
649 fiz0 = _mm_add_ps(fiz0,tz);
651 fjptrA = f+j_coord_offsetA;
652 fjptrB = f+j_coord_offsetB;
653 fjptrC = f+j_coord_offsetC;
654 fjptrD = f+j_coord_offsetD;
655 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
657 /* Inner loop uses 54 flops */
663 /* Get j neighbor index, and coordinate index */
664 jnrlistA = jjnr[jidx];
665 jnrlistB = jjnr[jidx+1];
666 jnrlistC = jjnr[jidx+2];
667 jnrlistD = jjnr[jidx+3];
668 /* Sign of each element will be negative for non-real atoms.
669 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
670 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
672 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
673 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
674 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
675 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
676 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
677 j_coord_offsetA = DIM*jnrA;
678 j_coord_offsetB = DIM*jnrB;
679 j_coord_offsetC = DIM*jnrC;
680 j_coord_offsetD = DIM*jnrD;
682 /* load j atom coordinates */
683 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
684 x+j_coord_offsetC,x+j_coord_offsetD,
687 /* Calculate displacement vector */
688 dx00 = _mm_sub_ps(ix0,jx0);
689 dy00 = _mm_sub_ps(iy0,jy0);
690 dz00 = _mm_sub_ps(iz0,jz0);
692 /* Calculate squared distance and things based on it */
693 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
695 rinv00 = gmx_mm_invsqrt_ps(rsq00);
697 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
699 /* Load parameters for j particles */
700 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
701 charge+jnrC+0,charge+jnrD+0);
702 vdwjidx0A = 2*vdwtype[jnrA+0];
703 vdwjidx0B = 2*vdwtype[jnrB+0];
704 vdwjidx0C = 2*vdwtype[jnrC+0];
705 vdwjidx0D = 2*vdwtype[jnrD+0];
707 /**************************
708 * CALCULATE INTERACTIONS *
709 **************************/
711 r00 = _mm_mul_ps(rsq00,rinv00);
712 r00 = _mm_andnot_ps(dummy_mask,r00);
714 /* Compute parameters for interactions between i and j atoms */
715 qq00 = _mm_mul_ps(iq0,jq0);
716 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
717 vdwparam+vdwioffset0+vdwjidx0B,
718 vdwparam+vdwioffset0+vdwjidx0C,
719 vdwparam+vdwioffset0+vdwjidx0D,
722 /* Calculate table index by multiplying r with table scale and truncate to integer */
723 rt = _mm_mul_ps(r00,vftabscale);
724 vfitab = _mm_cvttps_epi32(rt);
725 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
726 vfitab = _mm_slli_epi32(vfitab,3);
728 /* COULOMB ELECTROSTATICS */
729 velec = _mm_mul_ps(qq00,rinv00);
730 felec = _mm_mul_ps(velec,rinvsq00);
732 /* CUBIC SPLINE TABLE DISPERSION */
733 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
734 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
735 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
736 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
737 _MM_TRANSPOSE4_PS(Y,F,G,H);
738 Heps = _mm_mul_ps(vfeps,H);
739 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
740 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
741 fvdw6 = _mm_mul_ps(c6_00,FF);
743 /* CUBIC SPLINE TABLE REPULSION */
744 vfitab = _mm_add_epi32(vfitab,ifour);
745 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
746 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
747 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
748 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
749 _MM_TRANSPOSE4_PS(Y,F,G,H);
750 Heps = _mm_mul_ps(vfeps,H);
751 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
752 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
753 fvdw12 = _mm_mul_ps(c12_00,FF);
754 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
756 fscal = _mm_add_ps(felec,fvdw);
758 fscal = _mm_andnot_ps(dummy_mask,fscal);
760 /* Calculate temporary vectorial force */
761 tx = _mm_mul_ps(fscal,dx00);
762 ty = _mm_mul_ps(fscal,dy00);
763 tz = _mm_mul_ps(fscal,dz00);
765 /* Update vectorial force */
766 fix0 = _mm_add_ps(fix0,tx);
767 fiy0 = _mm_add_ps(fiy0,ty);
768 fiz0 = _mm_add_ps(fiz0,tz);
770 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
771 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
772 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
773 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
774 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
776 /* Inner loop uses 55 flops */
779 /* End of innermost loop */
781 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
782 f+i_coord_offset,fshift+i_shift_offset);
784 /* Increment number of inner iterations */
785 inneriter += j_index_end - j_index_start;
787 /* Outer loop uses 7 flops */
790 /* Increment number of outer iterations */
793 /* Update outer/inner flops */
795 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*55);