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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/gmxlib/nrnb.h"
47 #include "kernelutil_x86_sse2_single.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_VF_sse2_single
51 * Electrostatics interaction: ReactionField
52 * VdW interaction: CubicSplineTable
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_VF_sse2_single
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 struct t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
73 int jnrA,jnrB,jnrC,jnrD;
74 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
75 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
81 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
84 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
85 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
86 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
87 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
90 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
93 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
94 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
96 __m128i ifour = _mm_set1_epi32(4);
97 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
99 __m128 dummy_mask,cutoff_mask;
100 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
101 __m128 one = _mm_set1_ps(1.0);
102 __m128 two = _mm_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 = _mm_set1_ps(fr->ic->epsfac);
115 charge = mdatoms->chargeA;
116 krf = _mm_set1_ps(fr->ic->k_rf);
117 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
118 crf = _mm_set1_ps(fr->ic->c_rf);
119 nvdwtype = fr->ntype;
121 vdwtype = mdatoms->typeA;
123 vftab = kernel_data->table_vdw->data;
124 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
126 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
127 rcutoff_scalar = fr->ic->rcoulomb;
128 rcutoff = _mm_set1_ps(rcutoff_scalar);
129 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
131 /* Avoid stupid compiler warnings */
132 jnrA = jnrB = jnrC = jnrD = 0;
141 for(iidx=0;iidx<4*DIM;iidx++)
146 /* Start outer loop over neighborlists */
147 for(iidx=0; iidx<nri; iidx++)
149 /* Load shift vector for this list */
150 i_shift_offset = DIM*shiftidx[iidx];
152 /* Load limits for loop over neighbors */
153 j_index_start = jindex[iidx];
154 j_index_end = jindex[iidx+1];
156 /* Get outer coordinate index */
158 i_coord_offset = DIM*inr;
160 /* Load i particle coords and add shift vector */
161 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
163 fix0 = _mm_setzero_ps();
164 fiy0 = _mm_setzero_ps();
165 fiz0 = _mm_setzero_ps();
167 /* Load parameters for i particles */
168 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
169 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
171 /* Reset potential sums */
172 velecsum = _mm_setzero_ps();
173 vvdwsum = _mm_setzero_ps();
175 /* Start inner kernel loop */
176 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
179 /* 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;
189 /* load j atom coordinates */
190 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
191 x+j_coord_offsetC,x+j_coord_offsetD,
194 /* Calculate displacement vector */
195 dx00 = _mm_sub_ps(ix0,jx0);
196 dy00 = _mm_sub_ps(iy0,jy0);
197 dz00 = _mm_sub_ps(iz0,jz0);
199 /* Calculate squared distance and things based on it */
200 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
202 rinv00 = sse2_invsqrt_f(rsq00);
204 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
206 /* Load parameters for j particles */
207 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
208 charge+jnrC+0,charge+jnrD+0);
209 vdwjidx0A = 2*vdwtype[jnrA+0];
210 vdwjidx0B = 2*vdwtype[jnrB+0];
211 vdwjidx0C = 2*vdwtype[jnrC+0];
212 vdwjidx0D = 2*vdwtype[jnrD+0];
214 /**************************
215 * CALCULATE INTERACTIONS *
216 **************************/
218 if (gmx_mm_any_lt(rsq00,rcutoff2))
221 r00 = _mm_mul_ps(rsq00,rinv00);
223 /* Compute parameters for interactions between i and j atoms */
224 qq00 = _mm_mul_ps(iq0,jq0);
225 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
226 vdwparam+vdwioffset0+vdwjidx0B,
227 vdwparam+vdwioffset0+vdwjidx0C,
228 vdwparam+vdwioffset0+vdwjidx0D,
231 /* Calculate table index by multiplying r with table scale and truncate to integer */
232 rt = _mm_mul_ps(r00,vftabscale);
233 vfitab = _mm_cvttps_epi32(rt);
234 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
235 vfitab = _mm_slli_epi32(vfitab,3);
237 /* REACTION-FIELD ELECTROSTATICS */
238 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
239 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
241 /* CUBIC SPLINE TABLE DISPERSION */
242 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
243 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
244 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
245 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
246 _MM_TRANSPOSE4_PS(Y,F,G,H);
247 Heps = _mm_mul_ps(vfeps,H);
248 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
249 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
250 vvdw6 = _mm_mul_ps(c6_00,VV);
251 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
252 fvdw6 = _mm_mul_ps(c6_00,FF);
254 /* CUBIC SPLINE TABLE REPULSION */
255 vfitab = _mm_add_epi32(vfitab,ifour);
256 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
257 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
258 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
259 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
260 _MM_TRANSPOSE4_PS(Y,F,G,H);
261 Heps = _mm_mul_ps(vfeps,H);
262 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
263 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
264 vvdw12 = _mm_mul_ps(c12_00,VV);
265 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
266 fvdw12 = _mm_mul_ps(c12_00,FF);
267 vvdw = _mm_add_ps(vvdw12,vvdw6);
268 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
270 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
272 /* Update potential sum for this i atom from the interaction with this j atom. */
273 velec = _mm_and_ps(velec,cutoff_mask);
274 velecsum = _mm_add_ps(velecsum,velec);
275 vvdw = _mm_and_ps(vvdw,cutoff_mask);
276 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
278 fscal = _mm_add_ps(felec,fvdw);
280 fscal = _mm_and_ps(fscal,cutoff_mask);
282 /* Calculate temporary vectorial force */
283 tx = _mm_mul_ps(fscal,dx00);
284 ty = _mm_mul_ps(fscal,dy00);
285 tz = _mm_mul_ps(fscal,dz00);
287 /* Update vectorial force */
288 fix0 = _mm_add_ps(fix0,tx);
289 fiy0 = _mm_add_ps(fiy0,ty);
290 fiz0 = _mm_add_ps(fiz0,tz);
292 fjptrA = f+j_coord_offsetA;
293 fjptrB = f+j_coord_offsetB;
294 fjptrC = f+j_coord_offsetC;
295 fjptrD = f+j_coord_offsetD;
296 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
300 /* Inner loop uses 72 flops */
306 /* Get j neighbor index, and coordinate index */
307 jnrlistA = jjnr[jidx];
308 jnrlistB = jjnr[jidx+1];
309 jnrlistC = jjnr[jidx+2];
310 jnrlistD = jjnr[jidx+3];
311 /* Sign of each element will be negative for non-real atoms.
312 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
313 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
315 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
316 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
317 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
318 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
319 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
320 j_coord_offsetA = DIM*jnrA;
321 j_coord_offsetB = DIM*jnrB;
322 j_coord_offsetC = DIM*jnrC;
323 j_coord_offsetD = DIM*jnrD;
325 /* load j atom coordinates */
326 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
327 x+j_coord_offsetC,x+j_coord_offsetD,
330 /* Calculate displacement vector */
331 dx00 = _mm_sub_ps(ix0,jx0);
332 dy00 = _mm_sub_ps(iy0,jy0);
333 dz00 = _mm_sub_ps(iz0,jz0);
335 /* Calculate squared distance and things based on it */
336 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
338 rinv00 = sse2_invsqrt_f(rsq00);
340 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
342 /* Load parameters for j particles */
343 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
344 charge+jnrC+0,charge+jnrD+0);
345 vdwjidx0A = 2*vdwtype[jnrA+0];
346 vdwjidx0B = 2*vdwtype[jnrB+0];
347 vdwjidx0C = 2*vdwtype[jnrC+0];
348 vdwjidx0D = 2*vdwtype[jnrD+0];
350 /**************************
351 * CALCULATE INTERACTIONS *
352 **************************/
354 if (gmx_mm_any_lt(rsq00,rcutoff2))
357 r00 = _mm_mul_ps(rsq00,rinv00);
358 r00 = _mm_andnot_ps(dummy_mask,r00);
360 /* Compute parameters for interactions between i and j atoms */
361 qq00 = _mm_mul_ps(iq0,jq0);
362 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
363 vdwparam+vdwioffset0+vdwjidx0B,
364 vdwparam+vdwioffset0+vdwjidx0C,
365 vdwparam+vdwioffset0+vdwjidx0D,
368 /* Calculate table index by multiplying r with table scale and truncate to integer */
369 rt = _mm_mul_ps(r00,vftabscale);
370 vfitab = _mm_cvttps_epi32(rt);
371 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
372 vfitab = _mm_slli_epi32(vfitab,3);
374 /* REACTION-FIELD ELECTROSTATICS */
375 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
376 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
378 /* CUBIC SPLINE TABLE DISPERSION */
379 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
380 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
381 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
382 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
383 _MM_TRANSPOSE4_PS(Y,F,G,H);
384 Heps = _mm_mul_ps(vfeps,H);
385 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
386 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
387 vvdw6 = _mm_mul_ps(c6_00,VV);
388 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
389 fvdw6 = _mm_mul_ps(c6_00,FF);
391 /* CUBIC SPLINE TABLE REPULSION */
392 vfitab = _mm_add_epi32(vfitab,ifour);
393 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
394 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
395 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
396 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
397 _MM_TRANSPOSE4_PS(Y,F,G,H);
398 Heps = _mm_mul_ps(vfeps,H);
399 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
400 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
401 vvdw12 = _mm_mul_ps(c12_00,VV);
402 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
403 fvdw12 = _mm_mul_ps(c12_00,FF);
404 vvdw = _mm_add_ps(vvdw12,vvdw6);
405 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
407 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
409 /* Update potential sum for this i atom from the interaction with this j atom. */
410 velec = _mm_and_ps(velec,cutoff_mask);
411 velec = _mm_andnot_ps(dummy_mask,velec);
412 velecsum = _mm_add_ps(velecsum,velec);
413 vvdw = _mm_and_ps(vvdw,cutoff_mask);
414 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
415 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
417 fscal = _mm_add_ps(felec,fvdw);
419 fscal = _mm_and_ps(fscal,cutoff_mask);
421 fscal = _mm_andnot_ps(dummy_mask,fscal);
423 /* Calculate temporary vectorial force */
424 tx = _mm_mul_ps(fscal,dx00);
425 ty = _mm_mul_ps(fscal,dy00);
426 tz = _mm_mul_ps(fscal,dz00);
428 /* Update vectorial force */
429 fix0 = _mm_add_ps(fix0,tx);
430 fiy0 = _mm_add_ps(fiy0,ty);
431 fiz0 = _mm_add_ps(fiz0,tz);
433 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
434 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
435 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
436 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
437 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
441 /* Inner loop uses 73 flops */
444 /* End of innermost loop */
446 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
447 f+i_coord_offset,fshift+i_shift_offset);
450 /* Update potential energies */
451 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
452 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
454 /* Increment number of inner iterations */
455 inneriter += j_index_end - j_index_start;
457 /* Outer loop uses 9 flops */
460 /* Increment number of outer iterations */
463 /* Update outer/inner flops */
465 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*73);
468 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_F_sse2_single
469 * Electrostatics interaction: ReactionField
470 * VdW interaction: CubicSplineTable
471 * Geometry: Particle-Particle
472 * Calculate force/pot: Force
475 nb_kernel_ElecRFCut_VdwCSTab_GeomP1P1_F_sse2_single
476 (t_nblist * gmx_restrict nlist,
477 rvec * gmx_restrict xx,
478 rvec * gmx_restrict ff,
479 struct t_forcerec * gmx_restrict fr,
480 t_mdatoms * gmx_restrict mdatoms,
481 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
482 t_nrnb * gmx_restrict nrnb)
484 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
485 * just 0 for non-waters.
486 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
487 * jnr indices corresponding to data put in the four positions in the SIMD register.
489 int i_shift_offset,i_coord_offset,outeriter,inneriter;
490 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
491 int jnrA,jnrB,jnrC,jnrD;
492 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
493 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
494 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
496 real *shiftvec,*fshift,*x,*f;
497 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
499 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
501 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
502 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
503 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
504 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
505 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
508 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
511 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
512 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
514 __m128i ifour = _mm_set1_epi32(4);
515 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
517 __m128 dummy_mask,cutoff_mask;
518 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
519 __m128 one = _mm_set1_ps(1.0);
520 __m128 two = _mm_set1_ps(2.0);
526 jindex = nlist->jindex;
528 shiftidx = nlist->shift;
530 shiftvec = fr->shift_vec[0];
531 fshift = fr->fshift[0];
532 facel = _mm_set1_ps(fr->ic->epsfac);
533 charge = mdatoms->chargeA;
534 krf = _mm_set1_ps(fr->ic->k_rf);
535 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
536 crf = _mm_set1_ps(fr->ic->c_rf);
537 nvdwtype = fr->ntype;
539 vdwtype = mdatoms->typeA;
541 vftab = kernel_data->table_vdw->data;
542 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
544 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
545 rcutoff_scalar = fr->ic->rcoulomb;
546 rcutoff = _mm_set1_ps(rcutoff_scalar);
547 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
549 /* Avoid stupid compiler warnings */
550 jnrA = jnrB = jnrC = jnrD = 0;
559 for(iidx=0;iidx<4*DIM;iidx++)
564 /* Start outer loop over neighborlists */
565 for(iidx=0; iidx<nri; iidx++)
567 /* Load shift vector for this list */
568 i_shift_offset = DIM*shiftidx[iidx];
570 /* Load limits for loop over neighbors */
571 j_index_start = jindex[iidx];
572 j_index_end = jindex[iidx+1];
574 /* Get outer coordinate index */
576 i_coord_offset = DIM*inr;
578 /* Load i particle coords and add shift vector */
579 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
581 fix0 = _mm_setzero_ps();
582 fiy0 = _mm_setzero_ps();
583 fiz0 = _mm_setzero_ps();
585 /* Load parameters for i particles */
586 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
587 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
589 /* Start inner kernel loop */
590 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
593 /* Get j neighbor index, and coordinate index */
598 j_coord_offsetA = DIM*jnrA;
599 j_coord_offsetB = DIM*jnrB;
600 j_coord_offsetC = DIM*jnrC;
601 j_coord_offsetD = DIM*jnrD;
603 /* load j atom coordinates */
604 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
605 x+j_coord_offsetC,x+j_coord_offsetD,
608 /* Calculate displacement vector */
609 dx00 = _mm_sub_ps(ix0,jx0);
610 dy00 = _mm_sub_ps(iy0,jy0);
611 dz00 = _mm_sub_ps(iz0,jz0);
613 /* Calculate squared distance and things based on it */
614 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
616 rinv00 = sse2_invsqrt_f(rsq00);
618 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
620 /* Load parameters for j particles */
621 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
622 charge+jnrC+0,charge+jnrD+0);
623 vdwjidx0A = 2*vdwtype[jnrA+0];
624 vdwjidx0B = 2*vdwtype[jnrB+0];
625 vdwjidx0C = 2*vdwtype[jnrC+0];
626 vdwjidx0D = 2*vdwtype[jnrD+0];
628 /**************************
629 * CALCULATE INTERACTIONS *
630 **************************/
632 if (gmx_mm_any_lt(rsq00,rcutoff2))
635 r00 = _mm_mul_ps(rsq00,rinv00);
637 /* Compute parameters for interactions between i and j atoms */
638 qq00 = _mm_mul_ps(iq0,jq0);
639 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
640 vdwparam+vdwioffset0+vdwjidx0B,
641 vdwparam+vdwioffset0+vdwjidx0C,
642 vdwparam+vdwioffset0+vdwjidx0D,
645 /* Calculate table index by multiplying r with table scale and truncate to integer */
646 rt = _mm_mul_ps(r00,vftabscale);
647 vfitab = _mm_cvttps_epi32(rt);
648 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
649 vfitab = _mm_slli_epi32(vfitab,3);
651 /* REACTION-FIELD ELECTROSTATICS */
652 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
654 /* CUBIC SPLINE TABLE DISPERSION */
655 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
656 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
657 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
658 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
659 _MM_TRANSPOSE4_PS(Y,F,G,H);
660 Heps = _mm_mul_ps(vfeps,H);
661 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
662 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
663 fvdw6 = _mm_mul_ps(c6_00,FF);
665 /* CUBIC SPLINE TABLE REPULSION */
666 vfitab = _mm_add_epi32(vfitab,ifour);
667 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
668 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
669 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
670 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
671 _MM_TRANSPOSE4_PS(Y,F,G,H);
672 Heps = _mm_mul_ps(vfeps,H);
673 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
674 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
675 fvdw12 = _mm_mul_ps(c12_00,FF);
676 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
678 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
680 fscal = _mm_add_ps(felec,fvdw);
682 fscal = _mm_and_ps(fscal,cutoff_mask);
684 /* Calculate temporary vectorial force */
685 tx = _mm_mul_ps(fscal,dx00);
686 ty = _mm_mul_ps(fscal,dy00);
687 tz = _mm_mul_ps(fscal,dz00);
689 /* Update vectorial force */
690 fix0 = _mm_add_ps(fix0,tx);
691 fiy0 = _mm_add_ps(fiy0,ty);
692 fiz0 = _mm_add_ps(fiz0,tz);
694 fjptrA = f+j_coord_offsetA;
695 fjptrB = f+j_coord_offsetB;
696 fjptrC = f+j_coord_offsetC;
697 fjptrD = f+j_coord_offsetD;
698 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
702 /* Inner loop uses 57 flops */
708 /* Get j neighbor index, and coordinate index */
709 jnrlistA = jjnr[jidx];
710 jnrlistB = jjnr[jidx+1];
711 jnrlistC = jjnr[jidx+2];
712 jnrlistD = jjnr[jidx+3];
713 /* Sign of each element will be negative for non-real atoms.
714 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
715 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
717 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
718 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
719 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
720 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
721 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
722 j_coord_offsetA = DIM*jnrA;
723 j_coord_offsetB = DIM*jnrB;
724 j_coord_offsetC = DIM*jnrC;
725 j_coord_offsetD = DIM*jnrD;
727 /* load j atom coordinates */
728 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
729 x+j_coord_offsetC,x+j_coord_offsetD,
732 /* Calculate displacement vector */
733 dx00 = _mm_sub_ps(ix0,jx0);
734 dy00 = _mm_sub_ps(iy0,jy0);
735 dz00 = _mm_sub_ps(iz0,jz0);
737 /* Calculate squared distance and things based on it */
738 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
740 rinv00 = sse2_invsqrt_f(rsq00);
742 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
744 /* Load parameters for j particles */
745 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
746 charge+jnrC+0,charge+jnrD+0);
747 vdwjidx0A = 2*vdwtype[jnrA+0];
748 vdwjidx0B = 2*vdwtype[jnrB+0];
749 vdwjidx0C = 2*vdwtype[jnrC+0];
750 vdwjidx0D = 2*vdwtype[jnrD+0];
752 /**************************
753 * CALCULATE INTERACTIONS *
754 **************************/
756 if (gmx_mm_any_lt(rsq00,rcutoff2))
759 r00 = _mm_mul_ps(rsq00,rinv00);
760 r00 = _mm_andnot_ps(dummy_mask,r00);
762 /* Compute parameters for interactions between i and j atoms */
763 qq00 = _mm_mul_ps(iq0,jq0);
764 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
765 vdwparam+vdwioffset0+vdwjidx0B,
766 vdwparam+vdwioffset0+vdwjidx0C,
767 vdwparam+vdwioffset0+vdwjidx0D,
770 /* Calculate table index by multiplying r with table scale and truncate to integer */
771 rt = _mm_mul_ps(r00,vftabscale);
772 vfitab = _mm_cvttps_epi32(rt);
773 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
774 vfitab = _mm_slli_epi32(vfitab,3);
776 /* REACTION-FIELD ELECTROSTATICS */
777 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
779 /* CUBIC SPLINE TABLE DISPERSION */
780 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
781 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
782 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
783 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
784 _MM_TRANSPOSE4_PS(Y,F,G,H);
785 Heps = _mm_mul_ps(vfeps,H);
786 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
787 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
788 fvdw6 = _mm_mul_ps(c6_00,FF);
790 /* CUBIC SPLINE TABLE REPULSION */
791 vfitab = _mm_add_epi32(vfitab,ifour);
792 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
793 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
794 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
795 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
796 _MM_TRANSPOSE4_PS(Y,F,G,H);
797 Heps = _mm_mul_ps(vfeps,H);
798 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
799 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
800 fvdw12 = _mm_mul_ps(c12_00,FF);
801 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
803 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
805 fscal = _mm_add_ps(felec,fvdw);
807 fscal = _mm_and_ps(fscal,cutoff_mask);
809 fscal = _mm_andnot_ps(dummy_mask,fscal);
811 /* Calculate temporary vectorial force */
812 tx = _mm_mul_ps(fscal,dx00);
813 ty = _mm_mul_ps(fscal,dy00);
814 tz = _mm_mul_ps(fscal,dz00);
816 /* Update vectorial force */
817 fix0 = _mm_add_ps(fix0,tx);
818 fiy0 = _mm_add_ps(fiy0,ty);
819 fiz0 = _mm_add_ps(fiz0,tz);
821 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
822 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
823 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
824 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
825 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
829 /* Inner loop uses 58 flops */
832 /* End of innermost loop */
834 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
835 f+i_coord_offset,fshift+i_shift_offset);
837 /* Increment number of inner iterations */
838 inneriter += j_index_end - j_index_start;
840 /* Outer loop uses 7 flops */
843 /* Increment number of outer iterations */
846 /* Update outer/inner flops */
848 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*58);