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36 * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
50 #include "kernelutil_x86_avx_128_fma_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_VF_avx_128_fma_single
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_VF_avx_128_fma_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 AVX_128, 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 fscal,rcutoff,rcutoff2,jidxall;
86 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
93 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
94 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
95 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
96 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
97 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
98 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
99 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
100 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
101 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
102 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
103 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
104 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
105 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
106 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
107 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
108 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
109 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
110 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
111 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
114 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
117 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
118 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
120 __m128i ifour = _mm_set1_epi32(4);
121 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
123 __m128 dummy_mask,cutoff_mask;
124 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
125 __m128 one = _mm_set1_ps(1.0);
126 __m128 two = _mm_set1_ps(2.0);
132 jindex = nlist->jindex;
134 shiftidx = nlist->shift;
136 shiftvec = fr->shift_vec[0];
137 fshift = fr->fshift[0];
138 facel = _mm_set1_ps(fr->epsfac);
139 charge = mdatoms->chargeA;
140 krf = _mm_set1_ps(fr->ic->k_rf);
141 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
142 crf = _mm_set1_ps(fr->ic->c_rf);
143 nvdwtype = fr->ntype;
145 vdwtype = mdatoms->typeA;
147 vftab = kernel_data->table_vdw->data;
148 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
150 /* Setup water-specific parameters */
151 inr = nlist->iinr[0];
152 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
153 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
154 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
155 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
157 jq1 = _mm_set1_ps(charge[inr+1]);
158 jq2 = _mm_set1_ps(charge[inr+2]);
159 jq3 = _mm_set1_ps(charge[inr+3]);
160 vdwjidx0A = 2*vdwtype[inr+0];
161 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
162 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
163 qq11 = _mm_mul_ps(iq1,jq1);
164 qq12 = _mm_mul_ps(iq1,jq2);
165 qq13 = _mm_mul_ps(iq1,jq3);
166 qq21 = _mm_mul_ps(iq2,jq1);
167 qq22 = _mm_mul_ps(iq2,jq2);
168 qq23 = _mm_mul_ps(iq2,jq3);
169 qq31 = _mm_mul_ps(iq3,jq1);
170 qq32 = _mm_mul_ps(iq3,jq2);
171 qq33 = _mm_mul_ps(iq3,jq3);
173 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
174 rcutoff_scalar = fr->rcoulomb;
175 rcutoff = _mm_set1_ps(rcutoff_scalar);
176 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
178 /* Avoid stupid compiler warnings */
179 jnrA = jnrB = jnrC = jnrD = 0;
188 for(iidx=0;iidx<4*DIM;iidx++)
193 /* Start outer loop over neighborlists */
194 for(iidx=0; iidx<nri; iidx++)
196 /* Load shift vector for this list */
197 i_shift_offset = DIM*shiftidx[iidx];
199 /* Load limits for loop over neighbors */
200 j_index_start = jindex[iidx];
201 j_index_end = jindex[iidx+1];
203 /* Get outer coordinate index */
205 i_coord_offset = DIM*inr;
207 /* Load i particle coords and add shift vector */
208 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
209 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
211 fix0 = _mm_setzero_ps();
212 fiy0 = _mm_setzero_ps();
213 fiz0 = _mm_setzero_ps();
214 fix1 = _mm_setzero_ps();
215 fiy1 = _mm_setzero_ps();
216 fiz1 = _mm_setzero_ps();
217 fix2 = _mm_setzero_ps();
218 fiy2 = _mm_setzero_ps();
219 fiz2 = _mm_setzero_ps();
220 fix3 = _mm_setzero_ps();
221 fiy3 = _mm_setzero_ps();
222 fiz3 = _mm_setzero_ps();
224 /* Reset potential sums */
225 velecsum = _mm_setzero_ps();
226 vvdwsum = _mm_setzero_ps();
228 /* Start inner kernel loop */
229 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
232 /* Get j neighbor index, and coordinate index */
237 j_coord_offsetA = DIM*jnrA;
238 j_coord_offsetB = DIM*jnrB;
239 j_coord_offsetC = DIM*jnrC;
240 j_coord_offsetD = DIM*jnrD;
242 /* load j atom coordinates */
243 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
244 x+j_coord_offsetC,x+j_coord_offsetD,
245 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
246 &jy2,&jz2,&jx3,&jy3,&jz3);
248 /* Calculate displacement vector */
249 dx00 = _mm_sub_ps(ix0,jx0);
250 dy00 = _mm_sub_ps(iy0,jy0);
251 dz00 = _mm_sub_ps(iz0,jz0);
252 dx11 = _mm_sub_ps(ix1,jx1);
253 dy11 = _mm_sub_ps(iy1,jy1);
254 dz11 = _mm_sub_ps(iz1,jz1);
255 dx12 = _mm_sub_ps(ix1,jx2);
256 dy12 = _mm_sub_ps(iy1,jy2);
257 dz12 = _mm_sub_ps(iz1,jz2);
258 dx13 = _mm_sub_ps(ix1,jx3);
259 dy13 = _mm_sub_ps(iy1,jy3);
260 dz13 = _mm_sub_ps(iz1,jz3);
261 dx21 = _mm_sub_ps(ix2,jx1);
262 dy21 = _mm_sub_ps(iy2,jy1);
263 dz21 = _mm_sub_ps(iz2,jz1);
264 dx22 = _mm_sub_ps(ix2,jx2);
265 dy22 = _mm_sub_ps(iy2,jy2);
266 dz22 = _mm_sub_ps(iz2,jz2);
267 dx23 = _mm_sub_ps(ix2,jx3);
268 dy23 = _mm_sub_ps(iy2,jy3);
269 dz23 = _mm_sub_ps(iz2,jz3);
270 dx31 = _mm_sub_ps(ix3,jx1);
271 dy31 = _mm_sub_ps(iy3,jy1);
272 dz31 = _mm_sub_ps(iz3,jz1);
273 dx32 = _mm_sub_ps(ix3,jx2);
274 dy32 = _mm_sub_ps(iy3,jy2);
275 dz32 = _mm_sub_ps(iz3,jz2);
276 dx33 = _mm_sub_ps(ix3,jx3);
277 dy33 = _mm_sub_ps(iy3,jy3);
278 dz33 = _mm_sub_ps(iz3,jz3);
280 /* Calculate squared distance and things based on it */
281 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
282 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
283 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
284 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
285 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
286 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
287 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
288 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
289 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
290 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
292 rinv00 = gmx_mm_invsqrt_ps(rsq00);
293 rinv11 = gmx_mm_invsqrt_ps(rsq11);
294 rinv12 = gmx_mm_invsqrt_ps(rsq12);
295 rinv13 = gmx_mm_invsqrt_ps(rsq13);
296 rinv21 = gmx_mm_invsqrt_ps(rsq21);
297 rinv22 = gmx_mm_invsqrt_ps(rsq22);
298 rinv23 = gmx_mm_invsqrt_ps(rsq23);
299 rinv31 = gmx_mm_invsqrt_ps(rsq31);
300 rinv32 = gmx_mm_invsqrt_ps(rsq32);
301 rinv33 = gmx_mm_invsqrt_ps(rsq33);
303 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
304 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
305 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
306 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
307 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
308 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
309 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
310 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
311 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
313 fjx0 = _mm_setzero_ps();
314 fjy0 = _mm_setzero_ps();
315 fjz0 = _mm_setzero_ps();
316 fjx1 = _mm_setzero_ps();
317 fjy1 = _mm_setzero_ps();
318 fjz1 = _mm_setzero_ps();
319 fjx2 = _mm_setzero_ps();
320 fjy2 = _mm_setzero_ps();
321 fjz2 = _mm_setzero_ps();
322 fjx3 = _mm_setzero_ps();
323 fjy3 = _mm_setzero_ps();
324 fjz3 = _mm_setzero_ps();
326 /**************************
327 * CALCULATE INTERACTIONS *
328 **************************/
330 if (gmx_mm_any_lt(rsq00,rcutoff2))
333 r00 = _mm_mul_ps(rsq00,rinv00);
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);
339 vfeps = _mm_frcz_ps(rt);
341 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
343 twovfeps = _mm_add_ps(vfeps,vfeps);
344 vfitab = _mm_slli_epi32(vfitab,3);
346 /* CUBIC SPLINE TABLE DISPERSION */
347 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
348 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
349 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
350 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
351 _MM_TRANSPOSE4_PS(Y,F,G,H);
352 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
353 VV = _mm_macc_ps(vfeps,Fp,Y);
354 vvdw6 = _mm_mul_ps(c6_00,VV);
355 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
356 fvdw6 = _mm_mul_ps(c6_00,FF);
358 /* CUBIC SPLINE TABLE REPULSION */
359 vfitab = _mm_add_epi32(vfitab,ifour);
360 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
361 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
362 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
363 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
364 _MM_TRANSPOSE4_PS(Y,F,G,H);
365 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
366 VV = _mm_macc_ps(vfeps,Fp,Y);
367 vvdw12 = _mm_mul_ps(c12_00,VV);
368 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
369 fvdw12 = _mm_mul_ps(c12_00,FF);
370 vvdw = _mm_add_ps(vvdw12,vvdw6);
371 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
373 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
375 /* Update potential sum for this i atom from the interaction with this j atom. */
376 vvdw = _mm_and_ps(vvdw,cutoff_mask);
377 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
381 fscal = _mm_and_ps(fscal,cutoff_mask);
383 /* Update vectorial force */
384 fix0 = _mm_macc_ps(dx00,fscal,fix0);
385 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
386 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
388 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
389 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
390 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
394 /**************************
395 * CALCULATE INTERACTIONS *
396 **************************/
398 if (gmx_mm_any_lt(rsq11,rcutoff2))
401 /* REACTION-FIELD ELECTROSTATICS */
402 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
403 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
405 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
407 /* Update potential sum for this i atom from the interaction with this j atom. */
408 velec = _mm_and_ps(velec,cutoff_mask);
409 velecsum = _mm_add_ps(velecsum,velec);
413 fscal = _mm_and_ps(fscal,cutoff_mask);
415 /* Update vectorial force */
416 fix1 = _mm_macc_ps(dx11,fscal,fix1);
417 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
418 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
420 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
421 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
422 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
426 /**************************
427 * CALCULATE INTERACTIONS *
428 **************************/
430 if (gmx_mm_any_lt(rsq12,rcutoff2))
433 /* REACTION-FIELD ELECTROSTATICS */
434 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
435 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
437 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
439 /* Update potential sum for this i atom from the interaction with this j atom. */
440 velec = _mm_and_ps(velec,cutoff_mask);
441 velecsum = _mm_add_ps(velecsum,velec);
445 fscal = _mm_and_ps(fscal,cutoff_mask);
447 /* Update vectorial force */
448 fix1 = _mm_macc_ps(dx12,fscal,fix1);
449 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
450 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
452 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
453 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
454 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
458 /**************************
459 * CALCULATE INTERACTIONS *
460 **************************/
462 if (gmx_mm_any_lt(rsq13,rcutoff2))
465 /* REACTION-FIELD ELECTROSTATICS */
466 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_macc_ps(krf,rsq13,rinv13),crf));
467 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
469 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
471 /* Update potential sum for this i atom from the interaction with this j atom. */
472 velec = _mm_and_ps(velec,cutoff_mask);
473 velecsum = _mm_add_ps(velecsum,velec);
477 fscal = _mm_and_ps(fscal,cutoff_mask);
479 /* Update vectorial force */
480 fix1 = _mm_macc_ps(dx13,fscal,fix1);
481 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
482 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
484 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
485 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
486 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
490 /**************************
491 * CALCULATE INTERACTIONS *
492 **************************/
494 if (gmx_mm_any_lt(rsq21,rcutoff2))
497 /* REACTION-FIELD ELECTROSTATICS */
498 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
499 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
501 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
503 /* Update potential sum for this i atom from the interaction with this j atom. */
504 velec = _mm_and_ps(velec,cutoff_mask);
505 velecsum = _mm_add_ps(velecsum,velec);
509 fscal = _mm_and_ps(fscal,cutoff_mask);
511 /* Update vectorial force */
512 fix2 = _mm_macc_ps(dx21,fscal,fix2);
513 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
514 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
516 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
517 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
518 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
522 /**************************
523 * CALCULATE INTERACTIONS *
524 **************************/
526 if (gmx_mm_any_lt(rsq22,rcutoff2))
529 /* REACTION-FIELD ELECTROSTATICS */
530 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
531 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
533 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
535 /* Update potential sum for this i atom from the interaction with this j atom. */
536 velec = _mm_and_ps(velec,cutoff_mask);
537 velecsum = _mm_add_ps(velecsum,velec);
541 fscal = _mm_and_ps(fscal,cutoff_mask);
543 /* Update vectorial force */
544 fix2 = _mm_macc_ps(dx22,fscal,fix2);
545 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
546 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
548 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
549 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
550 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
554 /**************************
555 * CALCULATE INTERACTIONS *
556 **************************/
558 if (gmx_mm_any_lt(rsq23,rcutoff2))
561 /* REACTION-FIELD ELECTROSTATICS */
562 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_macc_ps(krf,rsq23,rinv23),crf));
563 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
565 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
567 /* Update potential sum for this i atom from the interaction with this j atom. */
568 velec = _mm_and_ps(velec,cutoff_mask);
569 velecsum = _mm_add_ps(velecsum,velec);
573 fscal = _mm_and_ps(fscal,cutoff_mask);
575 /* Update vectorial force */
576 fix2 = _mm_macc_ps(dx23,fscal,fix2);
577 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
578 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
580 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
581 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
582 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
586 /**************************
587 * CALCULATE INTERACTIONS *
588 **************************/
590 if (gmx_mm_any_lt(rsq31,rcutoff2))
593 /* REACTION-FIELD ELECTROSTATICS */
594 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_macc_ps(krf,rsq31,rinv31),crf));
595 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
597 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
599 /* Update potential sum for this i atom from the interaction with this j atom. */
600 velec = _mm_and_ps(velec,cutoff_mask);
601 velecsum = _mm_add_ps(velecsum,velec);
605 fscal = _mm_and_ps(fscal,cutoff_mask);
607 /* Update vectorial force */
608 fix3 = _mm_macc_ps(dx31,fscal,fix3);
609 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
610 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
612 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
613 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
614 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
618 /**************************
619 * CALCULATE INTERACTIONS *
620 **************************/
622 if (gmx_mm_any_lt(rsq32,rcutoff2))
625 /* REACTION-FIELD ELECTROSTATICS */
626 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_macc_ps(krf,rsq32,rinv32),crf));
627 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
629 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
631 /* Update potential sum for this i atom from the interaction with this j atom. */
632 velec = _mm_and_ps(velec,cutoff_mask);
633 velecsum = _mm_add_ps(velecsum,velec);
637 fscal = _mm_and_ps(fscal,cutoff_mask);
639 /* Update vectorial force */
640 fix3 = _mm_macc_ps(dx32,fscal,fix3);
641 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
642 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
644 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
645 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
646 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
650 /**************************
651 * CALCULATE INTERACTIONS *
652 **************************/
654 if (gmx_mm_any_lt(rsq33,rcutoff2))
657 /* REACTION-FIELD ELECTROSTATICS */
658 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_macc_ps(krf,rsq33,rinv33),crf));
659 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
661 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
663 /* Update potential sum for this i atom from the interaction with this j atom. */
664 velec = _mm_and_ps(velec,cutoff_mask);
665 velecsum = _mm_add_ps(velecsum,velec);
669 fscal = _mm_and_ps(fscal,cutoff_mask);
671 /* Update vectorial force */
672 fix3 = _mm_macc_ps(dx33,fscal,fix3);
673 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
674 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
676 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
677 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
678 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
682 fjptrA = f+j_coord_offsetA;
683 fjptrB = f+j_coord_offsetB;
684 fjptrC = f+j_coord_offsetC;
685 fjptrD = f+j_coord_offsetD;
687 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
688 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
689 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
691 /* Inner loop uses 417 flops */
697 /* Get j neighbor index, and coordinate index */
698 jnrlistA = jjnr[jidx];
699 jnrlistB = jjnr[jidx+1];
700 jnrlistC = jjnr[jidx+2];
701 jnrlistD = jjnr[jidx+3];
702 /* Sign of each element will be negative for non-real atoms.
703 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
704 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
706 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
707 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
708 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
709 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
710 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
711 j_coord_offsetA = DIM*jnrA;
712 j_coord_offsetB = DIM*jnrB;
713 j_coord_offsetC = DIM*jnrC;
714 j_coord_offsetD = DIM*jnrD;
716 /* load j atom coordinates */
717 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
718 x+j_coord_offsetC,x+j_coord_offsetD,
719 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
720 &jy2,&jz2,&jx3,&jy3,&jz3);
722 /* Calculate displacement vector */
723 dx00 = _mm_sub_ps(ix0,jx0);
724 dy00 = _mm_sub_ps(iy0,jy0);
725 dz00 = _mm_sub_ps(iz0,jz0);
726 dx11 = _mm_sub_ps(ix1,jx1);
727 dy11 = _mm_sub_ps(iy1,jy1);
728 dz11 = _mm_sub_ps(iz1,jz1);
729 dx12 = _mm_sub_ps(ix1,jx2);
730 dy12 = _mm_sub_ps(iy1,jy2);
731 dz12 = _mm_sub_ps(iz1,jz2);
732 dx13 = _mm_sub_ps(ix1,jx3);
733 dy13 = _mm_sub_ps(iy1,jy3);
734 dz13 = _mm_sub_ps(iz1,jz3);
735 dx21 = _mm_sub_ps(ix2,jx1);
736 dy21 = _mm_sub_ps(iy2,jy1);
737 dz21 = _mm_sub_ps(iz2,jz1);
738 dx22 = _mm_sub_ps(ix2,jx2);
739 dy22 = _mm_sub_ps(iy2,jy2);
740 dz22 = _mm_sub_ps(iz2,jz2);
741 dx23 = _mm_sub_ps(ix2,jx3);
742 dy23 = _mm_sub_ps(iy2,jy3);
743 dz23 = _mm_sub_ps(iz2,jz3);
744 dx31 = _mm_sub_ps(ix3,jx1);
745 dy31 = _mm_sub_ps(iy3,jy1);
746 dz31 = _mm_sub_ps(iz3,jz1);
747 dx32 = _mm_sub_ps(ix3,jx2);
748 dy32 = _mm_sub_ps(iy3,jy2);
749 dz32 = _mm_sub_ps(iz3,jz2);
750 dx33 = _mm_sub_ps(ix3,jx3);
751 dy33 = _mm_sub_ps(iy3,jy3);
752 dz33 = _mm_sub_ps(iz3,jz3);
754 /* Calculate squared distance and things based on it */
755 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
756 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
757 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
758 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
759 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
760 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
761 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
762 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
763 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
764 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
766 rinv00 = gmx_mm_invsqrt_ps(rsq00);
767 rinv11 = gmx_mm_invsqrt_ps(rsq11);
768 rinv12 = gmx_mm_invsqrt_ps(rsq12);
769 rinv13 = gmx_mm_invsqrt_ps(rsq13);
770 rinv21 = gmx_mm_invsqrt_ps(rsq21);
771 rinv22 = gmx_mm_invsqrt_ps(rsq22);
772 rinv23 = gmx_mm_invsqrt_ps(rsq23);
773 rinv31 = gmx_mm_invsqrt_ps(rsq31);
774 rinv32 = gmx_mm_invsqrt_ps(rsq32);
775 rinv33 = gmx_mm_invsqrt_ps(rsq33);
777 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
778 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
779 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
780 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
781 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
782 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
783 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
784 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
785 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
787 fjx0 = _mm_setzero_ps();
788 fjy0 = _mm_setzero_ps();
789 fjz0 = _mm_setzero_ps();
790 fjx1 = _mm_setzero_ps();
791 fjy1 = _mm_setzero_ps();
792 fjz1 = _mm_setzero_ps();
793 fjx2 = _mm_setzero_ps();
794 fjy2 = _mm_setzero_ps();
795 fjz2 = _mm_setzero_ps();
796 fjx3 = _mm_setzero_ps();
797 fjy3 = _mm_setzero_ps();
798 fjz3 = _mm_setzero_ps();
800 /**************************
801 * CALCULATE INTERACTIONS *
802 **************************/
804 if (gmx_mm_any_lt(rsq00,rcutoff2))
807 r00 = _mm_mul_ps(rsq00,rinv00);
808 r00 = _mm_andnot_ps(dummy_mask,r00);
810 /* Calculate table index by multiplying r with table scale and truncate to integer */
811 rt = _mm_mul_ps(r00,vftabscale);
812 vfitab = _mm_cvttps_epi32(rt);
814 vfeps = _mm_frcz_ps(rt);
816 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
818 twovfeps = _mm_add_ps(vfeps,vfeps);
819 vfitab = _mm_slli_epi32(vfitab,3);
821 /* CUBIC SPLINE TABLE DISPERSION */
822 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
823 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
824 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
825 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
826 _MM_TRANSPOSE4_PS(Y,F,G,H);
827 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
828 VV = _mm_macc_ps(vfeps,Fp,Y);
829 vvdw6 = _mm_mul_ps(c6_00,VV);
830 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
831 fvdw6 = _mm_mul_ps(c6_00,FF);
833 /* CUBIC SPLINE TABLE REPULSION */
834 vfitab = _mm_add_epi32(vfitab,ifour);
835 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
836 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
837 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
838 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
839 _MM_TRANSPOSE4_PS(Y,F,G,H);
840 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
841 VV = _mm_macc_ps(vfeps,Fp,Y);
842 vvdw12 = _mm_mul_ps(c12_00,VV);
843 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
844 fvdw12 = _mm_mul_ps(c12_00,FF);
845 vvdw = _mm_add_ps(vvdw12,vvdw6);
846 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
848 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
850 /* Update potential sum for this i atom from the interaction with this j atom. */
851 vvdw = _mm_and_ps(vvdw,cutoff_mask);
852 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
853 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
857 fscal = _mm_and_ps(fscal,cutoff_mask);
859 fscal = _mm_andnot_ps(dummy_mask,fscal);
861 /* Update vectorial force */
862 fix0 = _mm_macc_ps(dx00,fscal,fix0);
863 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
864 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
866 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
867 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
868 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
872 /**************************
873 * CALCULATE INTERACTIONS *
874 **************************/
876 if (gmx_mm_any_lt(rsq11,rcutoff2))
879 /* REACTION-FIELD ELECTROSTATICS */
880 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
881 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
883 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
885 /* Update potential sum for this i atom from the interaction with this j atom. */
886 velec = _mm_and_ps(velec,cutoff_mask);
887 velec = _mm_andnot_ps(dummy_mask,velec);
888 velecsum = _mm_add_ps(velecsum,velec);
892 fscal = _mm_and_ps(fscal,cutoff_mask);
894 fscal = _mm_andnot_ps(dummy_mask,fscal);
896 /* Update vectorial force */
897 fix1 = _mm_macc_ps(dx11,fscal,fix1);
898 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
899 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
901 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
902 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
903 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
907 /**************************
908 * CALCULATE INTERACTIONS *
909 **************************/
911 if (gmx_mm_any_lt(rsq12,rcutoff2))
914 /* REACTION-FIELD ELECTROSTATICS */
915 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
916 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
918 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
920 /* Update potential sum for this i atom from the interaction with this j atom. */
921 velec = _mm_and_ps(velec,cutoff_mask);
922 velec = _mm_andnot_ps(dummy_mask,velec);
923 velecsum = _mm_add_ps(velecsum,velec);
927 fscal = _mm_and_ps(fscal,cutoff_mask);
929 fscal = _mm_andnot_ps(dummy_mask,fscal);
931 /* Update vectorial force */
932 fix1 = _mm_macc_ps(dx12,fscal,fix1);
933 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
934 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
936 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
937 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
938 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
942 /**************************
943 * CALCULATE INTERACTIONS *
944 **************************/
946 if (gmx_mm_any_lt(rsq13,rcutoff2))
949 /* REACTION-FIELD ELECTROSTATICS */
950 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_macc_ps(krf,rsq13,rinv13),crf));
951 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
953 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
955 /* Update potential sum for this i atom from the interaction with this j atom. */
956 velec = _mm_and_ps(velec,cutoff_mask);
957 velec = _mm_andnot_ps(dummy_mask,velec);
958 velecsum = _mm_add_ps(velecsum,velec);
962 fscal = _mm_and_ps(fscal,cutoff_mask);
964 fscal = _mm_andnot_ps(dummy_mask,fscal);
966 /* Update vectorial force */
967 fix1 = _mm_macc_ps(dx13,fscal,fix1);
968 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
969 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
971 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
972 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
973 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
977 /**************************
978 * CALCULATE INTERACTIONS *
979 **************************/
981 if (gmx_mm_any_lt(rsq21,rcutoff2))
984 /* REACTION-FIELD ELECTROSTATICS */
985 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
986 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
988 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
990 /* Update potential sum for this i atom from the interaction with this j atom. */
991 velec = _mm_and_ps(velec,cutoff_mask);
992 velec = _mm_andnot_ps(dummy_mask,velec);
993 velecsum = _mm_add_ps(velecsum,velec);
997 fscal = _mm_and_ps(fscal,cutoff_mask);
999 fscal = _mm_andnot_ps(dummy_mask,fscal);
1001 /* Update vectorial force */
1002 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1003 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1004 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1006 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1007 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1008 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1012 /**************************
1013 * CALCULATE INTERACTIONS *
1014 **************************/
1016 if (gmx_mm_any_lt(rsq22,rcutoff2))
1019 /* REACTION-FIELD ELECTROSTATICS */
1020 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
1021 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1023 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1025 /* Update potential sum for this i atom from the interaction with this j atom. */
1026 velec = _mm_and_ps(velec,cutoff_mask);
1027 velec = _mm_andnot_ps(dummy_mask,velec);
1028 velecsum = _mm_add_ps(velecsum,velec);
1032 fscal = _mm_and_ps(fscal,cutoff_mask);
1034 fscal = _mm_andnot_ps(dummy_mask,fscal);
1036 /* Update vectorial force */
1037 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1038 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1039 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1041 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1042 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1043 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1047 /**************************
1048 * CALCULATE INTERACTIONS *
1049 **************************/
1051 if (gmx_mm_any_lt(rsq23,rcutoff2))
1054 /* REACTION-FIELD ELECTROSTATICS */
1055 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_macc_ps(krf,rsq23,rinv23),crf));
1056 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
1058 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1060 /* Update potential sum for this i atom from the interaction with this j atom. */
1061 velec = _mm_and_ps(velec,cutoff_mask);
1062 velec = _mm_andnot_ps(dummy_mask,velec);
1063 velecsum = _mm_add_ps(velecsum,velec);
1067 fscal = _mm_and_ps(fscal,cutoff_mask);
1069 fscal = _mm_andnot_ps(dummy_mask,fscal);
1071 /* Update vectorial force */
1072 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1073 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1074 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1076 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1077 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1078 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1082 /**************************
1083 * CALCULATE INTERACTIONS *
1084 **************************/
1086 if (gmx_mm_any_lt(rsq31,rcutoff2))
1089 /* REACTION-FIELD ELECTROSTATICS */
1090 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_macc_ps(krf,rsq31,rinv31),crf));
1091 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
1093 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1095 /* Update potential sum for this i atom from the interaction with this j atom. */
1096 velec = _mm_and_ps(velec,cutoff_mask);
1097 velec = _mm_andnot_ps(dummy_mask,velec);
1098 velecsum = _mm_add_ps(velecsum,velec);
1102 fscal = _mm_and_ps(fscal,cutoff_mask);
1104 fscal = _mm_andnot_ps(dummy_mask,fscal);
1106 /* Update vectorial force */
1107 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1108 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1109 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1111 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1112 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1113 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1117 /**************************
1118 * CALCULATE INTERACTIONS *
1119 **************************/
1121 if (gmx_mm_any_lt(rsq32,rcutoff2))
1124 /* REACTION-FIELD ELECTROSTATICS */
1125 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_macc_ps(krf,rsq32,rinv32),crf));
1126 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
1128 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1130 /* Update potential sum for this i atom from the interaction with this j atom. */
1131 velec = _mm_and_ps(velec,cutoff_mask);
1132 velec = _mm_andnot_ps(dummy_mask,velec);
1133 velecsum = _mm_add_ps(velecsum,velec);
1137 fscal = _mm_and_ps(fscal,cutoff_mask);
1139 fscal = _mm_andnot_ps(dummy_mask,fscal);
1141 /* Update vectorial force */
1142 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1143 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1144 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1146 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1147 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1148 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1152 /**************************
1153 * CALCULATE INTERACTIONS *
1154 **************************/
1156 if (gmx_mm_any_lt(rsq33,rcutoff2))
1159 /* REACTION-FIELD ELECTROSTATICS */
1160 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_macc_ps(krf,rsq33,rinv33),crf));
1161 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
1163 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1165 /* Update potential sum for this i atom from the interaction with this j atom. */
1166 velec = _mm_and_ps(velec,cutoff_mask);
1167 velec = _mm_andnot_ps(dummy_mask,velec);
1168 velecsum = _mm_add_ps(velecsum,velec);
1172 fscal = _mm_and_ps(fscal,cutoff_mask);
1174 fscal = _mm_andnot_ps(dummy_mask,fscal);
1176 /* Update vectorial force */
1177 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1178 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1179 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1181 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1182 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1183 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1187 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1188 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1189 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1190 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1192 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1193 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1194 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1196 /* Inner loop uses 418 flops */
1199 /* End of innermost loop */
1201 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1202 f+i_coord_offset,fshift+i_shift_offset);
1205 /* Update potential energies */
1206 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1207 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1209 /* Increment number of inner iterations */
1210 inneriter += j_index_end - j_index_start;
1212 /* Outer loop uses 26 flops */
1215 /* Increment number of outer iterations */
1218 /* Update outer/inner flops */
1220 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*418);
1223 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_F_avx_128_fma_single
1224 * Electrostatics interaction: ReactionField
1225 * VdW interaction: CubicSplineTable
1226 * Geometry: Water4-Water4
1227 * Calculate force/pot: Force
1230 nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_F_avx_128_fma_single
1231 (t_nblist * gmx_restrict nlist,
1232 rvec * gmx_restrict xx,
1233 rvec * gmx_restrict ff,
1234 t_forcerec * gmx_restrict fr,
1235 t_mdatoms * gmx_restrict mdatoms,
1236 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1237 t_nrnb * gmx_restrict nrnb)
1239 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1240 * just 0 for non-waters.
1241 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1242 * jnr indices corresponding to data put in the four positions in the SIMD register.
1244 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1245 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1246 int jnrA,jnrB,jnrC,jnrD;
1247 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1248 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1249 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1250 real rcutoff_scalar;
1251 real *shiftvec,*fshift,*x,*f;
1252 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1253 real scratch[4*DIM];
1254 __m128 fscal,rcutoff,rcutoff2,jidxall;
1256 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1258 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1260 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1262 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1263 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1264 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1265 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1266 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1267 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1268 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1269 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1270 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1271 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1272 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1273 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1274 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1275 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1276 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1277 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1278 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1279 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1280 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1281 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1284 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1287 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1288 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1290 __m128i ifour = _mm_set1_epi32(4);
1291 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
1293 __m128 dummy_mask,cutoff_mask;
1294 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1295 __m128 one = _mm_set1_ps(1.0);
1296 __m128 two = _mm_set1_ps(2.0);
1302 jindex = nlist->jindex;
1304 shiftidx = nlist->shift;
1306 shiftvec = fr->shift_vec[0];
1307 fshift = fr->fshift[0];
1308 facel = _mm_set1_ps(fr->epsfac);
1309 charge = mdatoms->chargeA;
1310 krf = _mm_set1_ps(fr->ic->k_rf);
1311 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
1312 crf = _mm_set1_ps(fr->ic->c_rf);
1313 nvdwtype = fr->ntype;
1314 vdwparam = fr->nbfp;
1315 vdwtype = mdatoms->typeA;
1317 vftab = kernel_data->table_vdw->data;
1318 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
1320 /* Setup water-specific parameters */
1321 inr = nlist->iinr[0];
1322 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1323 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1324 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1325 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1327 jq1 = _mm_set1_ps(charge[inr+1]);
1328 jq2 = _mm_set1_ps(charge[inr+2]);
1329 jq3 = _mm_set1_ps(charge[inr+3]);
1330 vdwjidx0A = 2*vdwtype[inr+0];
1331 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1332 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1333 qq11 = _mm_mul_ps(iq1,jq1);
1334 qq12 = _mm_mul_ps(iq1,jq2);
1335 qq13 = _mm_mul_ps(iq1,jq3);
1336 qq21 = _mm_mul_ps(iq2,jq1);
1337 qq22 = _mm_mul_ps(iq2,jq2);
1338 qq23 = _mm_mul_ps(iq2,jq3);
1339 qq31 = _mm_mul_ps(iq3,jq1);
1340 qq32 = _mm_mul_ps(iq3,jq2);
1341 qq33 = _mm_mul_ps(iq3,jq3);
1343 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1344 rcutoff_scalar = fr->rcoulomb;
1345 rcutoff = _mm_set1_ps(rcutoff_scalar);
1346 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1348 /* Avoid stupid compiler warnings */
1349 jnrA = jnrB = jnrC = jnrD = 0;
1350 j_coord_offsetA = 0;
1351 j_coord_offsetB = 0;
1352 j_coord_offsetC = 0;
1353 j_coord_offsetD = 0;
1358 for(iidx=0;iidx<4*DIM;iidx++)
1360 scratch[iidx] = 0.0;
1363 /* Start outer loop over neighborlists */
1364 for(iidx=0; iidx<nri; iidx++)
1366 /* Load shift vector for this list */
1367 i_shift_offset = DIM*shiftidx[iidx];
1369 /* Load limits for loop over neighbors */
1370 j_index_start = jindex[iidx];
1371 j_index_end = jindex[iidx+1];
1373 /* Get outer coordinate index */
1375 i_coord_offset = DIM*inr;
1377 /* Load i particle coords and add shift vector */
1378 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1379 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1381 fix0 = _mm_setzero_ps();
1382 fiy0 = _mm_setzero_ps();
1383 fiz0 = _mm_setzero_ps();
1384 fix1 = _mm_setzero_ps();
1385 fiy1 = _mm_setzero_ps();
1386 fiz1 = _mm_setzero_ps();
1387 fix2 = _mm_setzero_ps();
1388 fiy2 = _mm_setzero_ps();
1389 fiz2 = _mm_setzero_ps();
1390 fix3 = _mm_setzero_ps();
1391 fiy3 = _mm_setzero_ps();
1392 fiz3 = _mm_setzero_ps();
1394 /* Start inner kernel loop */
1395 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1398 /* Get j neighbor index, and coordinate index */
1400 jnrB = jjnr[jidx+1];
1401 jnrC = jjnr[jidx+2];
1402 jnrD = jjnr[jidx+3];
1403 j_coord_offsetA = DIM*jnrA;
1404 j_coord_offsetB = DIM*jnrB;
1405 j_coord_offsetC = DIM*jnrC;
1406 j_coord_offsetD = DIM*jnrD;
1408 /* load j atom coordinates */
1409 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1410 x+j_coord_offsetC,x+j_coord_offsetD,
1411 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1412 &jy2,&jz2,&jx3,&jy3,&jz3);
1414 /* Calculate displacement vector */
1415 dx00 = _mm_sub_ps(ix0,jx0);
1416 dy00 = _mm_sub_ps(iy0,jy0);
1417 dz00 = _mm_sub_ps(iz0,jz0);
1418 dx11 = _mm_sub_ps(ix1,jx1);
1419 dy11 = _mm_sub_ps(iy1,jy1);
1420 dz11 = _mm_sub_ps(iz1,jz1);
1421 dx12 = _mm_sub_ps(ix1,jx2);
1422 dy12 = _mm_sub_ps(iy1,jy2);
1423 dz12 = _mm_sub_ps(iz1,jz2);
1424 dx13 = _mm_sub_ps(ix1,jx3);
1425 dy13 = _mm_sub_ps(iy1,jy3);
1426 dz13 = _mm_sub_ps(iz1,jz3);
1427 dx21 = _mm_sub_ps(ix2,jx1);
1428 dy21 = _mm_sub_ps(iy2,jy1);
1429 dz21 = _mm_sub_ps(iz2,jz1);
1430 dx22 = _mm_sub_ps(ix2,jx2);
1431 dy22 = _mm_sub_ps(iy2,jy2);
1432 dz22 = _mm_sub_ps(iz2,jz2);
1433 dx23 = _mm_sub_ps(ix2,jx3);
1434 dy23 = _mm_sub_ps(iy2,jy3);
1435 dz23 = _mm_sub_ps(iz2,jz3);
1436 dx31 = _mm_sub_ps(ix3,jx1);
1437 dy31 = _mm_sub_ps(iy3,jy1);
1438 dz31 = _mm_sub_ps(iz3,jz1);
1439 dx32 = _mm_sub_ps(ix3,jx2);
1440 dy32 = _mm_sub_ps(iy3,jy2);
1441 dz32 = _mm_sub_ps(iz3,jz2);
1442 dx33 = _mm_sub_ps(ix3,jx3);
1443 dy33 = _mm_sub_ps(iy3,jy3);
1444 dz33 = _mm_sub_ps(iz3,jz3);
1446 /* Calculate squared distance and things based on it */
1447 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1448 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1449 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1450 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1451 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1452 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1453 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1454 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1455 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1456 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1458 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1459 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1460 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1461 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1462 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1463 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1464 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1465 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1466 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1467 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1469 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1470 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1471 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1472 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1473 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1474 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1475 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1476 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1477 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1479 fjx0 = _mm_setzero_ps();
1480 fjy0 = _mm_setzero_ps();
1481 fjz0 = _mm_setzero_ps();
1482 fjx1 = _mm_setzero_ps();
1483 fjy1 = _mm_setzero_ps();
1484 fjz1 = _mm_setzero_ps();
1485 fjx2 = _mm_setzero_ps();
1486 fjy2 = _mm_setzero_ps();
1487 fjz2 = _mm_setzero_ps();
1488 fjx3 = _mm_setzero_ps();
1489 fjy3 = _mm_setzero_ps();
1490 fjz3 = _mm_setzero_ps();
1492 /**************************
1493 * CALCULATE INTERACTIONS *
1494 **************************/
1496 if (gmx_mm_any_lt(rsq00,rcutoff2))
1499 r00 = _mm_mul_ps(rsq00,rinv00);
1501 /* Calculate table index by multiplying r with table scale and truncate to integer */
1502 rt = _mm_mul_ps(r00,vftabscale);
1503 vfitab = _mm_cvttps_epi32(rt);
1505 vfeps = _mm_frcz_ps(rt);
1507 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1509 twovfeps = _mm_add_ps(vfeps,vfeps);
1510 vfitab = _mm_slli_epi32(vfitab,3);
1512 /* CUBIC SPLINE TABLE DISPERSION */
1513 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1514 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1515 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1516 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1517 _MM_TRANSPOSE4_PS(Y,F,G,H);
1518 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1519 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1520 fvdw6 = _mm_mul_ps(c6_00,FF);
1522 /* CUBIC SPLINE TABLE REPULSION */
1523 vfitab = _mm_add_epi32(vfitab,ifour);
1524 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1525 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1526 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1527 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1528 _MM_TRANSPOSE4_PS(Y,F,G,H);
1529 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1530 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1531 fvdw12 = _mm_mul_ps(c12_00,FF);
1532 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1534 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1538 fscal = _mm_and_ps(fscal,cutoff_mask);
1540 /* Update vectorial force */
1541 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1542 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1543 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1545 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1546 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1547 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1551 /**************************
1552 * CALCULATE INTERACTIONS *
1553 **************************/
1555 if (gmx_mm_any_lt(rsq11,rcutoff2))
1558 /* REACTION-FIELD ELECTROSTATICS */
1559 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1561 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1565 fscal = _mm_and_ps(fscal,cutoff_mask);
1567 /* Update vectorial force */
1568 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1569 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1570 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1572 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1573 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1574 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1578 /**************************
1579 * CALCULATE INTERACTIONS *
1580 **************************/
1582 if (gmx_mm_any_lt(rsq12,rcutoff2))
1585 /* REACTION-FIELD ELECTROSTATICS */
1586 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1588 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1592 fscal = _mm_and_ps(fscal,cutoff_mask);
1594 /* Update vectorial force */
1595 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1596 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1597 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1599 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1600 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1601 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1605 /**************************
1606 * CALCULATE INTERACTIONS *
1607 **************************/
1609 if (gmx_mm_any_lt(rsq13,rcutoff2))
1612 /* REACTION-FIELD ELECTROSTATICS */
1613 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
1615 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1619 fscal = _mm_and_ps(fscal,cutoff_mask);
1621 /* Update vectorial force */
1622 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1623 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1624 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1626 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1627 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1628 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1632 /**************************
1633 * CALCULATE INTERACTIONS *
1634 **************************/
1636 if (gmx_mm_any_lt(rsq21,rcutoff2))
1639 /* REACTION-FIELD ELECTROSTATICS */
1640 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1642 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1646 fscal = _mm_and_ps(fscal,cutoff_mask);
1648 /* Update vectorial force */
1649 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1650 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1651 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1653 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1654 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1655 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1659 /**************************
1660 * CALCULATE INTERACTIONS *
1661 **************************/
1663 if (gmx_mm_any_lt(rsq22,rcutoff2))
1666 /* REACTION-FIELD ELECTROSTATICS */
1667 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1669 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1673 fscal = _mm_and_ps(fscal,cutoff_mask);
1675 /* Update vectorial force */
1676 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1677 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1678 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1680 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1681 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1682 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1686 /**************************
1687 * CALCULATE INTERACTIONS *
1688 **************************/
1690 if (gmx_mm_any_lt(rsq23,rcutoff2))
1693 /* REACTION-FIELD ELECTROSTATICS */
1694 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
1696 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1700 fscal = _mm_and_ps(fscal,cutoff_mask);
1702 /* Update vectorial force */
1703 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1704 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1705 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1707 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1708 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1709 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1713 /**************************
1714 * CALCULATE INTERACTIONS *
1715 **************************/
1717 if (gmx_mm_any_lt(rsq31,rcutoff2))
1720 /* REACTION-FIELD ELECTROSTATICS */
1721 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
1723 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1727 fscal = _mm_and_ps(fscal,cutoff_mask);
1729 /* Update vectorial force */
1730 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1731 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1732 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1734 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1735 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1736 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1740 /**************************
1741 * CALCULATE INTERACTIONS *
1742 **************************/
1744 if (gmx_mm_any_lt(rsq32,rcutoff2))
1747 /* REACTION-FIELD ELECTROSTATICS */
1748 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
1750 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1754 fscal = _mm_and_ps(fscal,cutoff_mask);
1756 /* Update vectorial force */
1757 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1758 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1759 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1761 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1762 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1763 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1767 /**************************
1768 * CALCULATE INTERACTIONS *
1769 **************************/
1771 if (gmx_mm_any_lt(rsq33,rcutoff2))
1774 /* REACTION-FIELD ELECTROSTATICS */
1775 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
1777 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1781 fscal = _mm_and_ps(fscal,cutoff_mask);
1783 /* Update vectorial force */
1784 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1785 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1786 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1788 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1789 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1790 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1794 fjptrA = f+j_coord_offsetA;
1795 fjptrB = f+j_coord_offsetB;
1796 fjptrC = f+j_coord_offsetC;
1797 fjptrD = f+j_coord_offsetD;
1799 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1800 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1801 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1803 /* Inner loop uses 354 flops */
1806 if(jidx<j_index_end)
1809 /* Get j neighbor index, and coordinate index */
1810 jnrlistA = jjnr[jidx];
1811 jnrlistB = jjnr[jidx+1];
1812 jnrlistC = jjnr[jidx+2];
1813 jnrlistD = jjnr[jidx+3];
1814 /* Sign of each element will be negative for non-real atoms.
1815 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1816 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1818 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1819 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1820 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1821 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1822 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1823 j_coord_offsetA = DIM*jnrA;
1824 j_coord_offsetB = DIM*jnrB;
1825 j_coord_offsetC = DIM*jnrC;
1826 j_coord_offsetD = DIM*jnrD;
1828 /* load j atom coordinates */
1829 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1830 x+j_coord_offsetC,x+j_coord_offsetD,
1831 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1832 &jy2,&jz2,&jx3,&jy3,&jz3);
1834 /* Calculate displacement vector */
1835 dx00 = _mm_sub_ps(ix0,jx0);
1836 dy00 = _mm_sub_ps(iy0,jy0);
1837 dz00 = _mm_sub_ps(iz0,jz0);
1838 dx11 = _mm_sub_ps(ix1,jx1);
1839 dy11 = _mm_sub_ps(iy1,jy1);
1840 dz11 = _mm_sub_ps(iz1,jz1);
1841 dx12 = _mm_sub_ps(ix1,jx2);
1842 dy12 = _mm_sub_ps(iy1,jy2);
1843 dz12 = _mm_sub_ps(iz1,jz2);
1844 dx13 = _mm_sub_ps(ix1,jx3);
1845 dy13 = _mm_sub_ps(iy1,jy3);
1846 dz13 = _mm_sub_ps(iz1,jz3);
1847 dx21 = _mm_sub_ps(ix2,jx1);
1848 dy21 = _mm_sub_ps(iy2,jy1);
1849 dz21 = _mm_sub_ps(iz2,jz1);
1850 dx22 = _mm_sub_ps(ix2,jx2);
1851 dy22 = _mm_sub_ps(iy2,jy2);
1852 dz22 = _mm_sub_ps(iz2,jz2);
1853 dx23 = _mm_sub_ps(ix2,jx3);
1854 dy23 = _mm_sub_ps(iy2,jy3);
1855 dz23 = _mm_sub_ps(iz2,jz3);
1856 dx31 = _mm_sub_ps(ix3,jx1);
1857 dy31 = _mm_sub_ps(iy3,jy1);
1858 dz31 = _mm_sub_ps(iz3,jz1);
1859 dx32 = _mm_sub_ps(ix3,jx2);
1860 dy32 = _mm_sub_ps(iy3,jy2);
1861 dz32 = _mm_sub_ps(iz3,jz2);
1862 dx33 = _mm_sub_ps(ix3,jx3);
1863 dy33 = _mm_sub_ps(iy3,jy3);
1864 dz33 = _mm_sub_ps(iz3,jz3);
1866 /* Calculate squared distance and things based on it */
1867 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1868 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1869 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1870 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1871 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1872 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1873 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1874 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1875 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1876 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1878 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1879 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1880 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1881 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1882 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1883 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1884 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1885 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1886 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1887 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1889 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1890 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1891 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1892 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1893 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1894 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1895 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1896 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1897 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1899 fjx0 = _mm_setzero_ps();
1900 fjy0 = _mm_setzero_ps();
1901 fjz0 = _mm_setzero_ps();
1902 fjx1 = _mm_setzero_ps();
1903 fjy1 = _mm_setzero_ps();
1904 fjz1 = _mm_setzero_ps();
1905 fjx2 = _mm_setzero_ps();
1906 fjy2 = _mm_setzero_ps();
1907 fjz2 = _mm_setzero_ps();
1908 fjx3 = _mm_setzero_ps();
1909 fjy3 = _mm_setzero_ps();
1910 fjz3 = _mm_setzero_ps();
1912 /**************************
1913 * CALCULATE INTERACTIONS *
1914 **************************/
1916 if (gmx_mm_any_lt(rsq00,rcutoff2))
1919 r00 = _mm_mul_ps(rsq00,rinv00);
1920 r00 = _mm_andnot_ps(dummy_mask,r00);
1922 /* Calculate table index by multiplying r with table scale and truncate to integer */
1923 rt = _mm_mul_ps(r00,vftabscale);
1924 vfitab = _mm_cvttps_epi32(rt);
1926 vfeps = _mm_frcz_ps(rt);
1928 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1930 twovfeps = _mm_add_ps(vfeps,vfeps);
1931 vfitab = _mm_slli_epi32(vfitab,3);
1933 /* CUBIC SPLINE TABLE DISPERSION */
1934 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1935 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1936 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1937 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1938 _MM_TRANSPOSE4_PS(Y,F,G,H);
1939 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1940 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1941 fvdw6 = _mm_mul_ps(c6_00,FF);
1943 /* CUBIC SPLINE TABLE REPULSION */
1944 vfitab = _mm_add_epi32(vfitab,ifour);
1945 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1946 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1947 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1948 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1949 _MM_TRANSPOSE4_PS(Y,F,G,H);
1950 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1951 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1952 fvdw12 = _mm_mul_ps(c12_00,FF);
1953 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1955 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1959 fscal = _mm_and_ps(fscal,cutoff_mask);
1961 fscal = _mm_andnot_ps(dummy_mask,fscal);
1963 /* Update vectorial force */
1964 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1965 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1966 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1968 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1969 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1970 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1974 /**************************
1975 * CALCULATE INTERACTIONS *
1976 **************************/
1978 if (gmx_mm_any_lt(rsq11,rcutoff2))
1981 /* REACTION-FIELD ELECTROSTATICS */
1982 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1984 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1988 fscal = _mm_and_ps(fscal,cutoff_mask);
1990 fscal = _mm_andnot_ps(dummy_mask,fscal);
1992 /* Update vectorial force */
1993 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1994 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1995 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1997 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1998 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1999 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
2003 /**************************
2004 * CALCULATE INTERACTIONS *
2005 **************************/
2007 if (gmx_mm_any_lt(rsq12,rcutoff2))
2010 /* REACTION-FIELD ELECTROSTATICS */
2011 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
2013 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
2017 fscal = _mm_and_ps(fscal,cutoff_mask);
2019 fscal = _mm_andnot_ps(dummy_mask,fscal);
2021 /* Update vectorial force */
2022 fix1 = _mm_macc_ps(dx12,fscal,fix1);
2023 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
2024 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
2026 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
2027 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
2028 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
2032 /**************************
2033 * CALCULATE INTERACTIONS *
2034 **************************/
2036 if (gmx_mm_any_lt(rsq13,rcutoff2))
2039 /* REACTION-FIELD ELECTROSTATICS */
2040 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
2042 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
2046 fscal = _mm_and_ps(fscal,cutoff_mask);
2048 fscal = _mm_andnot_ps(dummy_mask,fscal);
2050 /* Update vectorial force */
2051 fix1 = _mm_macc_ps(dx13,fscal,fix1);
2052 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
2053 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
2055 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
2056 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
2057 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
2061 /**************************
2062 * CALCULATE INTERACTIONS *
2063 **************************/
2065 if (gmx_mm_any_lt(rsq21,rcutoff2))
2068 /* REACTION-FIELD ELECTROSTATICS */
2069 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
2071 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2075 fscal = _mm_and_ps(fscal,cutoff_mask);
2077 fscal = _mm_andnot_ps(dummy_mask,fscal);
2079 /* Update vectorial force */
2080 fix2 = _mm_macc_ps(dx21,fscal,fix2);
2081 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
2082 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
2084 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
2085 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
2086 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
2090 /**************************
2091 * CALCULATE INTERACTIONS *
2092 **************************/
2094 if (gmx_mm_any_lt(rsq22,rcutoff2))
2097 /* REACTION-FIELD ELECTROSTATICS */
2098 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
2100 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2104 fscal = _mm_and_ps(fscal,cutoff_mask);
2106 fscal = _mm_andnot_ps(dummy_mask,fscal);
2108 /* Update vectorial force */
2109 fix2 = _mm_macc_ps(dx22,fscal,fix2);
2110 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
2111 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
2113 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
2114 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
2115 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
2119 /**************************
2120 * CALCULATE INTERACTIONS *
2121 **************************/
2123 if (gmx_mm_any_lt(rsq23,rcutoff2))
2126 /* REACTION-FIELD ELECTROSTATICS */
2127 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
2129 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
2133 fscal = _mm_and_ps(fscal,cutoff_mask);
2135 fscal = _mm_andnot_ps(dummy_mask,fscal);
2137 /* Update vectorial force */
2138 fix2 = _mm_macc_ps(dx23,fscal,fix2);
2139 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
2140 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
2142 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
2143 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
2144 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
2148 /**************************
2149 * CALCULATE INTERACTIONS *
2150 **************************/
2152 if (gmx_mm_any_lt(rsq31,rcutoff2))
2155 /* REACTION-FIELD ELECTROSTATICS */
2156 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
2158 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
2162 fscal = _mm_and_ps(fscal,cutoff_mask);
2164 fscal = _mm_andnot_ps(dummy_mask,fscal);
2166 /* Update vectorial force */
2167 fix3 = _mm_macc_ps(dx31,fscal,fix3);
2168 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
2169 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
2171 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
2172 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
2173 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
2177 /**************************
2178 * CALCULATE INTERACTIONS *
2179 **************************/
2181 if (gmx_mm_any_lt(rsq32,rcutoff2))
2184 /* REACTION-FIELD ELECTROSTATICS */
2185 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
2187 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
2191 fscal = _mm_and_ps(fscal,cutoff_mask);
2193 fscal = _mm_andnot_ps(dummy_mask,fscal);
2195 /* Update vectorial force */
2196 fix3 = _mm_macc_ps(dx32,fscal,fix3);
2197 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
2198 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
2200 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
2201 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
2202 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
2206 /**************************
2207 * CALCULATE INTERACTIONS *
2208 **************************/
2210 if (gmx_mm_any_lt(rsq33,rcutoff2))
2213 /* REACTION-FIELD ELECTROSTATICS */
2214 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
2216 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
2220 fscal = _mm_and_ps(fscal,cutoff_mask);
2222 fscal = _mm_andnot_ps(dummy_mask,fscal);
2224 /* Update vectorial force */
2225 fix3 = _mm_macc_ps(dx33,fscal,fix3);
2226 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
2227 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
2229 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
2230 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
2231 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
2235 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2236 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2237 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2238 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2240 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2241 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2242 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2244 /* Inner loop uses 355 flops */
2247 /* End of innermost loop */
2249 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2250 f+i_coord_offset,fshift+i_shift_offset);
2252 /* Increment number of inner iterations */
2253 inneriter += j_index_end - j_index_start;
2255 /* Outer loop uses 24 flops */
2258 /* Increment number of outer iterations */
2261 /* Update outer/inner flops */
2263 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*355);