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36 * Note: this file was generated by the GROMACS avx_128_fma_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_avx_128_fma_single.h"
48 #include "kernelutil_x86_avx_128_fma_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_VF_avx_128_fma_single
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_VF_avx_128_fma_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 AVX_128, 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 fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
90 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
91 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
92 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
93 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
94 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
95 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
96 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
97 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
98 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
99 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
100 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
101 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
102 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
103 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
104 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
105 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
106 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
107 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
108 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
109 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
112 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
115 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
116 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
118 __m128i ifour = _mm_set1_epi32(4);
119 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
121 __m128 dummy_mask,cutoff_mask;
122 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
123 __m128 one = _mm_set1_ps(1.0);
124 __m128 two = _mm_set1_ps(2.0);
130 jindex = nlist->jindex;
132 shiftidx = nlist->shift;
134 shiftvec = fr->shift_vec[0];
135 fshift = fr->fshift[0];
136 facel = _mm_set1_ps(fr->epsfac);
137 charge = mdatoms->chargeA;
138 krf = _mm_set1_ps(fr->ic->k_rf);
139 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
140 crf = _mm_set1_ps(fr->ic->c_rf);
141 nvdwtype = fr->ntype;
143 vdwtype = mdatoms->typeA;
145 vftab = kernel_data->table_vdw->data;
146 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
148 /* Setup water-specific parameters */
149 inr = nlist->iinr[0];
150 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
151 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
152 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
153 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
155 jq1 = _mm_set1_ps(charge[inr+1]);
156 jq2 = _mm_set1_ps(charge[inr+2]);
157 jq3 = _mm_set1_ps(charge[inr+3]);
158 vdwjidx0A = 2*vdwtype[inr+0];
159 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
160 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
161 qq11 = _mm_mul_ps(iq1,jq1);
162 qq12 = _mm_mul_ps(iq1,jq2);
163 qq13 = _mm_mul_ps(iq1,jq3);
164 qq21 = _mm_mul_ps(iq2,jq1);
165 qq22 = _mm_mul_ps(iq2,jq2);
166 qq23 = _mm_mul_ps(iq2,jq3);
167 qq31 = _mm_mul_ps(iq3,jq1);
168 qq32 = _mm_mul_ps(iq3,jq2);
169 qq33 = _mm_mul_ps(iq3,jq3);
171 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
172 rcutoff_scalar = fr->rcoulomb;
173 rcutoff = _mm_set1_ps(rcutoff_scalar);
174 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
176 /* Avoid stupid compiler warnings */
177 jnrA = jnrB = jnrC = jnrD = 0;
186 for(iidx=0;iidx<4*DIM;iidx++)
191 /* Start outer loop over neighborlists */
192 for(iidx=0; iidx<nri; iidx++)
194 /* Load shift vector for this list */
195 i_shift_offset = DIM*shiftidx[iidx];
197 /* Load limits for loop over neighbors */
198 j_index_start = jindex[iidx];
199 j_index_end = jindex[iidx+1];
201 /* Get outer coordinate index */
203 i_coord_offset = DIM*inr;
205 /* Load i particle coords and add shift vector */
206 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
207 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
209 fix0 = _mm_setzero_ps();
210 fiy0 = _mm_setzero_ps();
211 fiz0 = _mm_setzero_ps();
212 fix1 = _mm_setzero_ps();
213 fiy1 = _mm_setzero_ps();
214 fiz1 = _mm_setzero_ps();
215 fix2 = _mm_setzero_ps();
216 fiy2 = _mm_setzero_ps();
217 fiz2 = _mm_setzero_ps();
218 fix3 = _mm_setzero_ps();
219 fiy3 = _mm_setzero_ps();
220 fiz3 = _mm_setzero_ps();
222 /* Reset potential sums */
223 velecsum = _mm_setzero_ps();
224 vvdwsum = _mm_setzero_ps();
226 /* Start inner kernel loop */
227 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
230 /* Get j neighbor index, and coordinate index */
235 j_coord_offsetA = DIM*jnrA;
236 j_coord_offsetB = DIM*jnrB;
237 j_coord_offsetC = DIM*jnrC;
238 j_coord_offsetD = DIM*jnrD;
240 /* load j atom coordinates */
241 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
242 x+j_coord_offsetC,x+j_coord_offsetD,
243 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
244 &jy2,&jz2,&jx3,&jy3,&jz3);
246 /* Calculate displacement vector */
247 dx00 = _mm_sub_ps(ix0,jx0);
248 dy00 = _mm_sub_ps(iy0,jy0);
249 dz00 = _mm_sub_ps(iz0,jz0);
250 dx11 = _mm_sub_ps(ix1,jx1);
251 dy11 = _mm_sub_ps(iy1,jy1);
252 dz11 = _mm_sub_ps(iz1,jz1);
253 dx12 = _mm_sub_ps(ix1,jx2);
254 dy12 = _mm_sub_ps(iy1,jy2);
255 dz12 = _mm_sub_ps(iz1,jz2);
256 dx13 = _mm_sub_ps(ix1,jx3);
257 dy13 = _mm_sub_ps(iy1,jy3);
258 dz13 = _mm_sub_ps(iz1,jz3);
259 dx21 = _mm_sub_ps(ix2,jx1);
260 dy21 = _mm_sub_ps(iy2,jy1);
261 dz21 = _mm_sub_ps(iz2,jz1);
262 dx22 = _mm_sub_ps(ix2,jx2);
263 dy22 = _mm_sub_ps(iy2,jy2);
264 dz22 = _mm_sub_ps(iz2,jz2);
265 dx23 = _mm_sub_ps(ix2,jx3);
266 dy23 = _mm_sub_ps(iy2,jy3);
267 dz23 = _mm_sub_ps(iz2,jz3);
268 dx31 = _mm_sub_ps(ix3,jx1);
269 dy31 = _mm_sub_ps(iy3,jy1);
270 dz31 = _mm_sub_ps(iz3,jz1);
271 dx32 = _mm_sub_ps(ix3,jx2);
272 dy32 = _mm_sub_ps(iy3,jy2);
273 dz32 = _mm_sub_ps(iz3,jz2);
274 dx33 = _mm_sub_ps(ix3,jx3);
275 dy33 = _mm_sub_ps(iy3,jy3);
276 dz33 = _mm_sub_ps(iz3,jz3);
278 /* Calculate squared distance and things based on it */
279 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
280 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
281 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
282 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
283 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
284 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
285 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
286 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
287 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
288 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
290 rinv00 = gmx_mm_invsqrt_ps(rsq00);
291 rinv11 = gmx_mm_invsqrt_ps(rsq11);
292 rinv12 = gmx_mm_invsqrt_ps(rsq12);
293 rinv13 = gmx_mm_invsqrt_ps(rsq13);
294 rinv21 = gmx_mm_invsqrt_ps(rsq21);
295 rinv22 = gmx_mm_invsqrt_ps(rsq22);
296 rinv23 = gmx_mm_invsqrt_ps(rsq23);
297 rinv31 = gmx_mm_invsqrt_ps(rsq31);
298 rinv32 = gmx_mm_invsqrt_ps(rsq32);
299 rinv33 = gmx_mm_invsqrt_ps(rsq33);
301 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
302 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
303 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
304 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
305 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
306 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
307 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
308 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
309 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
311 fjx0 = _mm_setzero_ps();
312 fjy0 = _mm_setzero_ps();
313 fjz0 = _mm_setzero_ps();
314 fjx1 = _mm_setzero_ps();
315 fjy1 = _mm_setzero_ps();
316 fjz1 = _mm_setzero_ps();
317 fjx2 = _mm_setzero_ps();
318 fjy2 = _mm_setzero_ps();
319 fjz2 = _mm_setzero_ps();
320 fjx3 = _mm_setzero_ps();
321 fjy3 = _mm_setzero_ps();
322 fjz3 = _mm_setzero_ps();
324 /**************************
325 * CALCULATE INTERACTIONS *
326 **************************/
328 if (gmx_mm_any_lt(rsq00,rcutoff2))
331 r00 = _mm_mul_ps(rsq00,rinv00);
333 /* Calculate table index by multiplying r with table scale and truncate to integer */
334 rt = _mm_mul_ps(r00,vftabscale);
335 vfitab = _mm_cvttps_epi32(rt);
337 vfeps = _mm_frcz_ps(rt);
339 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
341 twovfeps = _mm_add_ps(vfeps,vfeps);
342 vfitab = _mm_slli_epi32(vfitab,3);
344 /* CUBIC SPLINE TABLE DISPERSION */
345 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
346 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
347 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
348 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
349 _MM_TRANSPOSE4_PS(Y,F,G,H);
350 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
351 VV = _mm_macc_ps(vfeps,Fp,Y);
352 vvdw6 = _mm_mul_ps(c6_00,VV);
353 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
354 fvdw6 = _mm_mul_ps(c6_00,FF);
356 /* CUBIC SPLINE TABLE REPULSION */
357 vfitab = _mm_add_epi32(vfitab,ifour);
358 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
359 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
360 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
361 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
362 _MM_TRANSPOSE4_PS(Y,F,G,H);
363 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
364 VV = _mm_macc_ps(vfeps,Fp,Y);
365 vvdw12 = _mm_mul_ps(c12_00,VV);
366 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
367 fvdw12 = _mm_mul_ps(c12_00,FF);
368 vvdw = _mm_add_ps(vvdw12,vvdw6);
369 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
371 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
373 /* Update potential sum for this i atom from the interaction with this j atom. */
374 vvdw = _mm_and_ps(vvdw,cutoff_mask);
375 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
379 fscal = _mm_and_ps(fscal,cutoff_mask);
381 /* Update vectorial force */
382 fix0 = _mm_macc_ps(dx00,fscal,fix0);
383 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
384 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
386 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
387 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
388 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
392 /**************************
393 * CALCULATE INTERACTIONS *
394 **************************/
396 if (gmx_mm_any_lt(rsq11,rcutoff2))
399 /* REACTION-FIELD ELECTROSTATICS */
400 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
401 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
403 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
405 /* Update potential sum for this i atom from the interaction with this j atom. */
406 velec = _mm_and_ps(velec,cutoff_mask);
407 velecsum = _mm_add_ps(velecsum,velec);
411 fscal = _mm_and_ps(fscal,cutoff_mask);
413 /* Update vectorial force */
414 fix1 = _mm_macc_ps(dx11,fscal,fix1);
415 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
416 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
418 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
419 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
420 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
424 /**************************
425 * CALCULATE INTERACTIONS *
426 **************************/
428 if (gmx_mm_any_lt(rsq12,rcutoff2))
431 /* REACTION-FIELD ELECTROSTATICS */
432 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
433 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
435 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
437 /* Update potential sum for this i atom from the interaction with this j atom. */
438 velec = _mm_and_ps(velec,cutoff_mask);
439 velecsum = _mm_add_ps(velecsum,velec);
443 fscal = _mm_and_ps(fscal,cutoff_mask);
445 /* Update vectorial force */
446 fix1 = _mm_macc_ps(dx12,fscal,fix1);
447 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
448 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
450 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
451 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
452 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
456 /**************************
457 * CALCULATE INTERACTIONS *
458 **************************/
460 if (gmx_mm_any_lt(rsq13,rcutoff2))
463 /* REACTION-FIELD ELECTROSTATICS */
464 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_macc_ps(krf,rsq13,rinv13),crf));
465 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
467 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
469 /* Update potential sum for this i atom from the interaction with this j atom. */
470 velec = _mm_and_ps(velec,cutoff_mask);
471 velecsum = _mm_add_ps(velecsum,velec);
475 fscal = _mm_and_ps(fscal,cutoff_mask);
477 /* Update vectorial force */
478 fix1 = _mm_macc_ps(dx13,fscal,fix1);
479 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
480 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
482 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
483 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
484 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
488 /**************************
489 * CALCULATE INTERACTIONS *
490 **************************/
492 if (gmx_mm_any_lt(rsq21,rcutoff2))
495 /* REACTION-FIELD ELECTROSTATICS */
496 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
497 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
499 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
501 /* Update potential sum for this i atom from the interaction with this j atom. */
502 velec = _mm_and_ps(velec,cutoff_mask);
503 velecsum = _mm_add_ps(velecsum,velec);
507 fscal = _mm_and_ps(fscal,cutoff_mask);
509 /* Update vectorial force */
510 fix2 = _mm_macc_ps(dx21,fscal,fix2);
511 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
512 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
514 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
515 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
516 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
520 /**************************
521 * CALCULATE INTERACTIONS *
522 **************************/
524 if (gmx_mm_any_lt(rsq22,rcutoff2))
527 /* REACTION-FIELD ELECTROSTATICS */
528 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
529 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
531 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
533 /* Update potential sum for this i atom from the interaction with this j atom. */
534 velec = _mm_and_ps(velec,cutoff_mask);
535 velecsum = _mm_add_ps(velecsum,velec);
539 fscal = _mm_and_ps(fscal,cutoff_mask);
541 /* Update vectorial force */
542 fix2 = _mm_macc_ps(dx22,fscal,fix2);
543 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
544 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
546 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
547 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
548 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
552 /**************************
553 * CALCULATE INTERACTIONS *
554 **************************/
556 if (gmx_mm_any_lt(rsq23,rcutoff2))
559 /* REACTION-FIELD ELECTROSTATICS */
560 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_macc_ps(krf,rsq23,rinv23),crf));
561 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
563 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
565 /* Update potential sum for this i atom from the interaction with this j atom. */
566 velec = _mm_and_ps(velec,cutoff_mask);
567 velecsum = _mm_add_ps(velecsum,velec);
571 fscal = _mm_and_ps(fscal,cutoff_mask);
573 /* Update vectorial force */
574 fix2 = _mm_macc_ps(dx23,fscal,fix2);
575 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
576 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
578 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
579 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
580 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
584 /**************************
585 * CALCULATE INTERACTIONS *
586 **************************/
588 if (gmx_mm_any_lt(rsq31,rcutoff2))
591 /* REACTION-FIELD ELECTROSTATICS */
592 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_macc_ps(krf,rsq31,rinv31),crf));
593 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
595 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
597 /* Update potential sum for this i atom from the interaction with this j atom. */
598 velec = _mm_and_ps(velec,cutoff_mask);
599 velecsum = _mm_add_ps(velecsum,velec);
603 fscal = _mm_and_ps(fscal,cutoff_mask);
605 /* Update vectorial force */
606 fix3 = _mm_macc_ps(dx31,fscal,fix3);
607 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
608 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
610 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
611 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
612 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
616 /**************************
617 * CALCULATE INTERACTIONS *
618 **************************/
620 if (gmx_mm_any_lt(rsq32,rcutoff2))
623 /* REACTION-FIELD ELECTROSTATICS */
624 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_macc_ps(krf,rsq32,rinv32),crf));
625 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
627 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
629 /* Update potential sum for this i atom from the interaction with this j atom. */
630 velec = _mm_and_ps(velec,cutoff_mask);
631 velecsum = _mm_add_ps(velecsum,velec);
635 fscal = _mm_and_ps(fscal,cutoff_mask);
637 /* Update vectorial force */
638 fix3 = _mm_macc_ps(dx32,fscal,fix3);
639 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
640 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
642 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
643 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
644 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
648 /**************************
649 * CALCULATE INTERACTIONS *
650 **************************/
652 if (gmx_mm_any_lt(rsq33,rcutoff2))
655 /* REACTION-FIELD ELECTROSTATICS */
656 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_macc_ps(krf,rsq33,rinv33),crf));
657 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
659 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
661 /* Update potential sum for this i atom from the interaction with this j atom. */
662 velec = _mm_and_ps(velec,cutoff_mask);
663 velecsum = _mm_add_ps(velecsum,velec);
667 fscal = _mm_and_ps(fscal,cutoff_mask);
669 /* Update vectorial force */
670 fix3 = _mm_macc_ps(dx33,fscal,fix3);
671 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
672 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
674 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
675 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
676 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
680 fjptrA = f+j_coord_offsetA;
681 fjptrB = f+j_coord_offsetB;
682 fjptrC = f+j_coord_offsetC;
683 fjptrD = f+j_coord_offsetD;
685 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
686 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
687 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
689 /* Inner loop uses 417 flops */
695 /* Get j neighbor index, and coordinate index */
696 jnrlistA = jjnr[jidx];
697 jnrlistB = jjnr[jidx+1];
698 jnrlistC = jjnr[jidx+2];
699 jnrlistD = jjnr[jidx+3];
700 /* Sign of each element will be negative for non-real atoms.
701 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
702 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
704 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
705 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
706 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
707 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
708 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
709 j_coord_offsetA = DIM*jnrA;
710 j_coord_offsetB = DIM*jnrB;
711 j_coord_offsetC = DIM*jnrC;
712 j_coord_offsetD = DIM*jnrD;
714 /* load j atom coordinates */
715 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
716 x+j_coord_offsetC,x+j_coord_offsetD,
717 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
718 &jy2,&jz2,&jx3,&jy3,&jz3);
720 /* Calculate displacement vector */
721 dx00 = _mm_sub_ps(ix0,jx0);
722 dy00 = _mm_sub_ps(iy0,jy0);
723 dz00 = _mm_sub_ps(iz0,jz0);
724 dx11 = _mm_sub_ps(ix1,jx1);
725 dy11 = _mm_sub_ps(iy1,jy1);
726 dz11 = _mm_sub_ps(iz1,jz1);
727 dx12 = _mm_sub_ps(ix1,jx2);
728 dy12 = _mm_sub_ps(iy1,jy2);
729 dz12 = _mm_sub_ps(iz1,jz2);
730 dx13 = _mm_sub_ps(ix1,jx3);
731 dy13 = _mm_sub_ps(iy1,jy3);
732 dz13 = _mm_sub_ps(iz1,jz3);
733 dx21 = _mm_sub_ps(ix2,jx1);
734 dy21 = _mm_sub_ps(iy2,jy1);
735 dz21 = _mm_sub_ps(iz2,jz1);
736 dx22 = _mm_sub_ps(ix2,jx2);
737 dy22 = _mm_sub_ps(iy2,jy2);
738 dz22 = _mm_sub_ps(iz2,jz2);
739 dx23 = _mm_sub_ps(ix2,jx3);
740 dy23 = _mm_sub_ps(iy2,jy3);
741 dz23 = _mm_sub_ps(iz2,jz3);
742 dx31 = _mm_sub_ps(ix3,jx1);
743 dy31 = _mm_sub_ps(iy3,jy1);
744 dz31 = _mm_sub_ps(iz3,jz1);
745 dx32 = _mm_sub_ps(ix3,jx2);
746 dy32 = _mm_sub_ps(iy3,jy2);
747 dz32 = _mm_sub_ps(iz3,jz2);
748 dx33 = _mm_sub_ps(ix3,jx3);
749 dy33 = _mm_sub_ps(iy3,jy3);
750 dz33 = _mm_sub_ps(iz3,jz3);
752 /* Calculate squared distance and things based on it */
753 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
754 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
755 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
756 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
757 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
758 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
759 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
760 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
761 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
762 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
764 rinv00 = gmx_mm_invsqrt_ps(rsq00);
765 rinv11 = gmx_mm_invsqrt_ps(rsq11);
766 rinv12 = gmx_mm_invsqrt_ps(rsq12);
767 rinv13 = gmx_mm_invsqrt_ps(rsq13);
768 rinv21 = gmx_mm_invsqrt_ps(rsq21);
769 rinv22 = gmx_mm_invsqrt_ps(rsq22);
770 rinv23 = gmx_mm_invsqrt_ps(rsq23);
771 rinv31 = gmx_mm_invsqrt_ps(rsq31);
772 rinv32 = gmx_mm_invsqrt_ps(rsq32);
773 rinv33 = gmx_mm_invsqrt_ps(rsq33);
775 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
776 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
777 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
778 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
779 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
780 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
781 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
782 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
783 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
785 fjx0 = _mm_setzero_ps();
786 fjy0 = _mm_setzero_ps();
787 fjz0 = _mm_setzero_ps();
788 fjx1 = _mm_setzero_ps();
789 fjy1 = _mm_setzero_ps();
790 fjz1 = _mm_setzero_ps();
791 fjx2 = _mm_setzero_ps();
792 fjy2 = _mm_setzero_ps();
793 fjz2 = _mm_setzero_ps();
794 fjx3 = _mm_setzero_ps();
795 fjy3 = _mm_setzero_ps();
796 fjz3 = _mm_setzero_ps();
798 /**************************
799 * CALCULATE INTERACTIONS *
800 **************************/
802 if (gmx_mm_any_lt(rsq00,rcutoff2))
805 r00 = _mm_mul_ps(rsq00,rinv00);
806 r00 = _mm_andnot_ps(dummy_mask,r00);
808 /* Calculate table index by multiplying r with table scale and truncate to integer */
809 rt = _mm_mul_ps(r00,vftabscale);
810 vfitab = _mm_cvttps_epi32(rt);
812 vfeps = _mm_frcz_ps(rt);
814 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
816 twovfeps = _mm_add_ps(vfeps,vfeps);
817 vfitab = _mm_slli_epi32(vfitab,3);
819 /* CUBIC SPLINE TABLE DISPERSION */
820 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
821 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
822 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
823 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
824 _MM_TRANSPOSE4_PS(Y,F,G,H);
825 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
826 VV = _mm_macc_ps(vfeps,Fp,Y);
827 vvdw6 = _mm_mul_ps(c6_00,VV);
828 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
829 fvdw6 = _mm_mul_ps(c6_00,FF);
831 /* CUBIC SPLINE TABLE REPULSION */
832 vfitab = _mm_add_epi32(vfitab,ifour);
833 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
834 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
835 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
836 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
837 _MM_TRANSPOSE4_PS(Y,F,G,H);
838 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
839 VV = _mm_macc_ps(vfeps,Fp,Y);
840 vvdw12 = _mm_mul_ps(c12_00,VV);
841 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
842 fvdw12 = _mm_mul_ps(c12_00,FF);
843 vvdw = _mm_add_ps(vvdw12,vvdw6);
844 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
846 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
848 /* Update potential sum for this i atom from the interaction with this j atom. */
849 vvdw = _mm_and_ps(vvdw,cutoff_mask);
850 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
851 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
855 fscal = _mm_and_ps(fscal,cutoff_mask);
857 fscal = _mm_andnot_ps(dummy_mask,fscal);
859 /* Update vectorial force */
860 fix0 = _mm_macc_ps(dx00,fscal,fix0);
861 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
862 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
864 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
865 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
866 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
870 /**************************
871 * CALCULATE INTERACTIONS *
872 **************************/
874 if (gmx_mm_any_lt(rsq11,rcutoff2))
877 /* REACTION-FIELD ELECTROSTATICS */
878 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
879 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
881 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
883 /* Update potential sum for this i atom from the interaction with this j atom. */
884 velec = _mm_and_ps(velec,cutoff_mask);
885 velec = _mm_andnot_ps(dummy_mask,velec);
886 velecsum = _mm_add_ps(velecsum,velec);
890 fscal = _mm_and_ps(fscal,cutoff_mask);
892 fscal = _mm_andnot_ps(dummy_mask,fscal);
894 /* Update vectorial force */
895 fix1 = _mm_macc_ps(dx11,fscal,fix1);
896 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
897 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
899 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
900 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
901 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
905 /**************************
906 * CALCULATE INTERACTIONS *
907 **************************/
909 if (gmx_mm_any_lt(rsq12,rcutoff2))
912 /* REACTION-FIELD ELECTROSTATICS */
913 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
914 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
916 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
918 /* Update potential sum for this i atom from the interaction with this j atom. */
919 velec = _mm_and_ps(velec,cutoff_mask);
920 velec = _mm_andnot_ps(dummy_mask,velec);
921 velecsum = _mm_add_ps(velecsum,velec);
925 fscal = _mm_and_ps(fscal,cutoff_mask);
927 fscal = _mm_andnot_ps(dummy_mask,fscal);
929 /* Update vectorial force */
930 fix1 = _mm_macc_ps(dx12,fscal,fix1);
931 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
932 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
934 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
935 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
936 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
940 /**************************
941 * CALCULATE INTERACTIONS *
942 **************************/
944 if (gmx_mm_any_lt(rsq13,rcutoff2))
947 /* REACTION-FIELD ELECTROSTATICS */
948 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_macc_ps(krf,rsq13,rinv13),crf));
949 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
951 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
953 /* Update potential sum for this i atom from the interaction with this j atom. */
954 velec = _mm_and_ps(velec,cutoff_mask);
955 velec = _mm_andnot_ps(dummy_mask,velec);
956 velecsum = _mm_add_ps(velecsum,velec);
960 fscal = _mm_and_ps(fscal,cutoff_mask);
962 fscal = _mm_andnot_ps(dummy_mask,fscal);
964 /* Update vectorial force */
965 fix1 = _mm_macc_ps(dx13,fscal,fix1);
966 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
967 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
969 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
970 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
971 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
975 /**************************
976 * CALCULATE INTERACTIONS *
977 **************************/
979 if (gmx_mm_any_lt(rsq21,rcutoff2))
982 /* REACTION-FIELD ELECTROSTATICS */
983 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
984 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
986 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
988 /* Update potential sum for this i atom from the interaction with this j atom. */
989 velec = _mm_and_ps(velec,cutoff_mask);
990 velec = _mm_andnot_ps(dummy_mask,velec);
991 velecsum = _mm_add_ps(velecsum,velec);
995 fscal = _mm_and_ps(fscal,cutoff_mask);
997 fscal = _mm_andnot_ps(dummy_mask,fscal);
999 /* Update vectorial force */
1000 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1001 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1002 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1004 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1005 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1006 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1010 /**************************
1011 * CALCULATE INTERACTIONS *
1012 **************************/
1014 if (gmx_mm_any_lt(rsq22,rcutoff2))
1017 /* REACTION-FIELD ELECTROSTATICS */
1018 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
1019 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1021 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1023 /* Update potential sum for this i atom from the interaction with this j atom. */
1024 velec = _mm_and_ps(velec,cutoff_mask);
1025 velec = _mm_andnot_ps(dummy_mask,velec);
1026 velecsum = _mm_add_ps(velecsum,velec);
1030 fscal = _mm_and_ps(fscal,cutoff_mask);
1032 fscal = _mm_andnot_ps(dummy_mask,fscal);
1034 /* Update vectorial force */
1035 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1036 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1037 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1039 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1040 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1041 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1045 /**************************
1046 * CALCULATE INTERACTIONS *
1047 **************************/
1049 if (gmx_mm_any_lt(rsq23,rcutoff2))
1052 /* REACTION-FIELD ELECTROSTATICS */
1053 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_macc_ps(krf,rsq23,rinv23),crf));
1054 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
1056 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1058 /* Update potential sum for this i atom from the interaction with this j atom. */
1059 velec = _mm_and_ps(velec,cutoff_mask);
1060 velec = _mm_andnot_ps(dummy_mask,velec);
1061 velecsum = _mm_add_ps(velecsum,velec);
1065 fscal = _mm_and_ps(fscal,cutoff_mask);
1067 fscal = _mm_andnot_ps(dummy_mask,fscal);
1069 /* Update vectorial force */
1070 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1071 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1072 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1074 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1075 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1076 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1080 /**************************
1081 * CALCULATE INTERACTIONS *
1082 **************************/
1084 if (gmx_mm_any_lt(rsq31,rcutoff2))
1087 /* REACTION-FIELD ELECTROSTATICS */
1088 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_macc_ps(krf,rsq31,rinv31),crf));
1089 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
1091 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1093 /* Update potential sum for this i atom from the interaction with this j atom. */
1094 velec = _mm_and_ps(velec,cutoff_mask);
1095 velec = _mm_andnot_ps(dummy_mask,velec);
1096 velecsum = _mm_add_ps(velecsum,velec);
1100 fscal = _mm_and_ps(fscal,cutoff_mask);
1102 fscal = _mm_andnot_ps(dummy_mask,fscal);
1104 /* Update vectorial force */
1105 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1106 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1107 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1109 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1110 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1111 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1115 /**************************
1116 * CALCULATE INTERACTIONS *
1117 **************************/
1119 if (gmx_mm_any_lt(rsq32,rcutoff2))
1122 /* REACTION-FIELD ELECTROSTATICS */
1123 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_macc_ps(krf,rsq32,rinv32),crf));
1124 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
1126 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1128 /* Update potential sum for this i atom from the interaction with this j atom. */
1129 velec = _mm_and_ps(velec,cutoff_mask);
1130 velec = _mm_andnot_ps(dummy_mask,velec);
1131 velecsum = _mm_add_ps(velecsum,velec);
1135 fscal = _mm_and_ps(fscal,cutoff_mask);
1137 fscal = _mm_andnot_ps(dummy_mask,fscal);
1139 /* Update vectorial force */
1140 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1141 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1142 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1144 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1145 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1146 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1150 /**************************
1151 * CALCULATE INTERACTIONS *
1152 **************************/
1154 if (gmx_mm_any_lt(rsq33,rcutoff2))
1157 /* REACTION-FIELD ELECTROSTATICS */
1158 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_macc_ps(krf,rsq33,rinv33),crf));
1159 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
1161 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1163 /* Update potential sum for this i atom from the interaction with this j atom. */
1164 velec = _mm_and_ps(velec,cutoff_mask);
1165 velec = _mm_andnot_ps(dummy_mask,velec);
1166 velecsum = _mm_add_ps(velecsum,velec);
1170 fscal = _mm_and_ps(fscal,cutoff_mask);
1172 fscal = _mm_andnot_ps(dummy_mask,fscal);
1174 /* Update vectorial force */
1175 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1176 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1177 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1179 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1180 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1181 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1185 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1186 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1187 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1188 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1190 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1191 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1192 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1194 /* Inner loop uses 418 flops */
1197 /* End of innermost loop */
1199 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1200 f+i_coord_offset,fshift+i_shift_offset);
1203 /* Update potential energies */
1204 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1205 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1207 /* Increment number of inner iterations */
1208 inneriter += j_index_end - j_index_start;
1210 /* Outer loop uses 26 flops */
1213 /* Increment number of outer iterations */
1216 /* Update outer/inner flops */
1218 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*418);
1221 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_F_avx_128_fma_single
1222 * Electrostatics interaction: ReactionField
1223 * VdW interaction: CubicSplineTable
1224 * Geometry: Water4-Water4
1225 * Calculate force/pot: Force
1228 nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_F_avx_128_fma_single
1229 (t_nblist * gmx_restrict nlist,
1230 rvec * gmx_restrict xx,
1231 rvec * gmx_restrict ff,
1232 t_forcerec * gmx_restrict fr,
1233 t_mdatoms * gmx_restrict mdatoms,
1234 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1235 t_nrnb * gmx_restrict nrnb)
1237 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1238 * just 0 for non-waters.
1239 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1240 * jnr indices corresponding to data put in the four positions in the SIMD register.
1242 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1243 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1244 int jnrA,jnrB,jnrC,jnrD;
1245 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1246 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1247 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1248 real rcutoff_scalar;
1249 real *shiftvec,*fshift,*x,*f;
1250 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1251 real scratch[4*DIM];
1252 __m128 fscal,rcutoff,rcutoff2,jidxall;
1254 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1256 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1258 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1260 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1261 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1262 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1263 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1264 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1265 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1266 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1267 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1268 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1269 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1270 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1271 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1272 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1273 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1274 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1275 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1276 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1277 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1278 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1279 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1282 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1285 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1286 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1288 __m128i ifour = _mm_set1_epi32(4);
1289 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
1291 __m128 dummy_mask,cutoff_mask;
1292 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1293 __m128 one = _mm_set1_ps(1.0);
1294 __m128 two = _mm_set1_ps(2.0);
1300 jindex = nlist->jindex;
1302 shiftidx = nlist->shift;
1304 shiftvec = fr->shift_vec[0];
1305 fshift = fr->fshift[0];
1306 facel = _mm_set1_ps(fr->epsfac);
1307 charge = mdatoms->chargeA;
1308 krf = _mm_set1_ps(fr->ic->k_rf);
1309 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
1310 crf = _mm_set1_ps(fr->ic->c_rf);
1311 nvdwtype = fr->ntype;
1312 vdwparam = fr->nbfp;
1313 vdwtype = mdatoms->typeA;
1315 vftab = kernel_data->table_vdw->data;
1316 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
1318 /* Setup water-specific parameters */
1319 inr = nlist->iinr[0];
1320 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1321 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1322 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1323 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1325 jq1 = _mm_set1_ps(charge[inr+1]);
1326 jq2 = _mm_set1_ps(charge[inr+2]);
1327 jq3 = _mm_set1_ps(charge[inr+3]);
1328 vdwjidx0A = 2*vdwtype[inr+0];
1329 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1330 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1331 qq11 = _mm_mul_ps(iq1,jq1);
1332 qq12 = _mm_mul_ps(iq1,jq2);
1333 qq13 = _mm_mul_ps(iq1,jq3);
1334 qq21 = _mm_mul_ps(iq2,jq1);
1335 qq22 = _mm_mul_ps(iq2,jq2);
1336 qq23 = _mm_mul_ps(iq2,jq3);
1337 qq31 = _mm_mul_ps(iq3,jq1);
1338 qq32 = _mm_mul_ps(iq3,jq2);
1339 qq33 = _mm_mul_ps(iq3,jq3);
1341 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1342 rcutoff_scalar = fr->rcoulomb;
1343 rcutoff = _mm_set1_ps(rcutoff_scalar);
1344 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
1346 /* Avoid stupid compiler warnings */
1347 jnrA = jnrB = jnrC = jnrD = 0;
1348 j_coord_offsetA = 0;
1349 j_coord_offsetB = 0;
1350 j_coord_offsetC = 0;
1351 j_coord_offsetD = 0;
1356 for(iidx=0;iidx<4*DIM;iidx++)
1358 scratch[iidx] = 0.0;
1361 /* Start outer loop over neighborlists */
1362 for(iidx=0; iidx<nri; iidx++)
1364 /* Load shift vector for this list */
1365 i_shift_offset = DIM*shiftidx[iidx];
1367 /* Load limits for loop over neighbors */
1368 j_index_start = jindex[iidx];
1369 j_index_end = jindex[iidx+1];
1371 /* Get outer coordinate index */
1373 i_coord_offset = DIM*inr;
1375 /* Load i particle coords and add shift vector */
1376 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1377 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1379 fix0 = _mm_setzero_ps();
1380 fiy0 = _mm_setzero_ps();
1381 fiz0 = _mm_setzero_ps();
1382 fix1 = _mm_setzero_ps();
1383 fiy1 = _mm_setzero_ps();
1384 fiz1 = _mm_setzero_ps();
1385 fix2 = _mm_setzero_ps();
1386 fiy2 = _mm_setzero_ps();
1387 fiz2 = _mm_setzero_ps();
1388 fix3 = _mm_setzero_ps();
1389 fiy3 = _mm_setzero_ps();
1390 fiz3 = _mm_setzero_ps();
1392 /* Start inner kernel loop */
1393 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1396 /* Get j neighbor index, and coordinate index */
1398 jnrB = jjnr[jidx+1];
1399 jnrC = jjnr[jidx+2];
1400 jnrD = jjnr[jidx+3];
1401 j_coord_offsetA = DIM*jnrA;
1402 j_coord_offsetB = DIM*jnrB;
1403 j_coord_offsetC = DIM*jnrC;
1404 j_coord_offsetD = DIM*jnrD;
1406 /* load j atom coordinates */
1407 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1408 x+j_coord_offsetC,x+j_coord_offsetD,
1409 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1410 &jy2,&jz2,&jx3,&jy3,&jz3);
1412 /* Calculate displacement vector */
1413 dx00 = _mm_sub_ps(ix0,jx0);
1414 dy00 = _mm_sub_ps(iy0,jy0);
1415 dz00 = _mm_sub_ps(iz0,jz0);
1416 dx11 = _mm_sub_ps(ix1,jx1);
1417 dy11 = _mm_sub_ps(iy1,jy1);
1418 dz11 = _mm_sub_ps(iz1,jz1);
1419 dx12 = _mm_sub_ps(ix1,jx2);
1420 dy12 = _mm_sub_ps(iy1,jy2);
1421 dz12 = _mm_sub_ps(iz1,jz2);
1422 dx13 = _mm_sub_ps(ix1,jx3);
1423 dy13 = _mm_sub_ps(iy1,jy3);
1424 dz13 = _mm_sub_ps(iz1,jz3);
1425 dx21 = _mm_sub_ps(ix2,jx1);
1426 dy21 = _mm_sub_ps(iy2,jy1);
1427 dz21 = _mm_sub_ps(iz2,jz1);
1428 dx22 = _mm_sub_ps(ix2,jx2);
1429 dy22 = _mm_sub_ps(iy2,jy2);
1430 dz22 = _mm_sub_ps(iz2,jz2);
1431 dx23 = _mm_sub_ps(ix2,jx3);
1432 dy23 = _mm_sub_ps(iy2,jy3);
1433 dz23 = _mm_sub_ps(iz2,jz3);
1434 dx31 = _mm_sub_ps(ix3,jx1);
1435 dy31 = _mm_sub_ps(iy3,jy1);
1436 dz31 = _mm_sub_ps(iz3,jz1);
1437 dx32 = _mm_sub_ps(ix3,jx2);
1438 dy32 = _mm_sub_ps(iy3,jy2);
1439 dz32 = _mm_sub_ps(iz3,jz2);
1440 dx33 = _mm_sub_ps(ix3,jx3);
1441 dy33 = _mm_sub_ps(iy3,jy3);
1442 dz33 = _mm_sub_ps(iz3,jz3);
1444 /* Calculate squared distance and things based on it */
1445 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1446 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1447 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1448 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1449 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1450 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1451 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1452 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1453 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1454 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1456 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1457 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1458 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1459 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1460 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1461 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1462 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1463 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1464 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1465 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1467 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1468 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1469 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1470 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1471 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1472 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1473 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1474 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1475 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1477 fjx0 = _mm_setzero_ps();
1478 fjy0 = _mm_setzero_ps();
1479 fjz0 = _mm_setzero_ps();
1480 fjx1 = _mm_setzero_ps();
1481 fjy1 = _mm_setzero_ps();
1482 fjz1 = _mm_setzero_ps();
1483 fjx2 = _mm_setzero_ps();
1484 fjy2 = _mm_setzero_ps();
1485 fjz2 = _mm_setzero_ps();
1486 fjx3 = _mm_setzero_ps();
1487 fjy3 = _mm_setzero_ps();
1488 fjz3 = _mm_setzero_ps();
1490 /**************************
1491 * CALCULATE INTERACTIONS *
1492 **************************/
1494 if (gmx_mm_any_lt(rsq00,rcutoff2))
1497 r00 = _mm_mul_ps(rsq00,rinv00);
1499 /* Calculate table index by multiplying r with table scale and truncate to integer */
1500 rt = _mm_mul_ps(r00,vftabscale);
1501 vfitab = _mm_cvttps_epi32(rt);
1503 vfeps = _mm_frcz_ps(rt);
1505 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1507 twovfeps = _mm_add_ps(vfeps,vfeps);
1508 vfitab = _mm_slli_epi32(vfitab,3);
1510 /* CUBIC SPLINE TABLE DISPERSION */
1511 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1512 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1513 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1514 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1515 _MM_TRANSPOSE4_PS(Y,F,G,H);
1516 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1517 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1518 fvdw6 = _mm_mul_ps(c6_00,FF);
1520 /* CUBIC SPLINE TABLE REPULSION */
1521 vfitab = _mm_add_epi32(vfitab,ifour);
1522 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1523 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1524 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1525 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1526 _MM_TRANSPOSE4_PS(Y,F,G,H);
1527 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1528 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1529 fvdw12 = _mm_mul_ps(c12_00,FF);
1530 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1532 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1536 fscal = _mm_and_ps(fscal,cutoff_mask);
1538 /* Update vectorial force */
1539 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1540 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1541 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1543 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1544 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1545 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1549 /**************************
1550 * CALCULATE INTERACTIONS *
1551 **************************/
1553 if (gmx_mm_any_lt(rsq11,rcutoff2))
1556 /* REACTION-FIELD ELECTROSTATICS */
1557 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1559 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1563 fscal = _mm_and_ps(fscal,cutoff_mask);
1565 /* Update vectorial force */
1566 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1567 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1568 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1570 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1571 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1572 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1576 /**************************
1577 * CALCULATE INTERACTIONS *
1578 **************************/
1580 if (gmx_mm_any_lt(rsq12,rcutoff2))
1583 /* REACTION-FIELD ELECTROSTATICS */
1584 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1586 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
1590 fscal = _mm_and_ps(fscal,cutoff_mask);
1592 /* Update vectorial force */
1593 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1594 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1595 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1597 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1598 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1599 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1603 /**************************
1604 * CALCULATE INTERACTIONS *
1605 **************************/
1607 if (gmx_mm_any_lt(rsq13,rcutoff2))
1610 /* REACTION-FIELD ELECTROSTATICS */
1611 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
1613 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
1617 fscal = _mm_and_ps(fscal,cutoff_mask);
1619 /* Update vectorial force */
1620 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1621 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1622 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1624 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1625 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1626 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1630 /**************************
1631 * CALCULATE INTERACTIONS *
1632 **************************/
1634 if (gmx_mm_any_lt(rsq21,rcutoff2))
1637 /* REACTION-FIELD ELECTROSTATICS */
1638 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1640 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
1644 fscal = _mm_and_ps(fscal,cutoff_mask);
1646 /* Update vectorial force */
1647 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1648 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1649 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1651 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1652 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1653 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1657 /**************************
1658 * CALCULATE INTERACTIONS *
1659 **************************/
1661 if (gmx_mm_any_lt(rsq22,rcutoff2))
1664 /* REACTION-FIELD ELECTROSTATICS */
1665 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1667 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
1671 fscal = _mm_and_ps(fscal,cutoff_mask);
1673 /* Update vectorial force */
1674 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1675 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1676 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1678 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1679 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1680 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1684 /**************************
1685 * CALCULATE INTERACTIONS *
1686 **************************/
1688 if (gmx_mm_any_lt(rsq23,rcutoff2))
1691 /* REACTION-FIELD ELECTROSTATICS */
1692 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
1694 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
1698 fscal = _mm_and_ps(fscal,cutoff_mask);
1700 /* Update vectorial force */
1701 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1702 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1703 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1705 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1706 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1707 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1711 /**************************
1712 * CALCULATE INTERACTIONS *
1713 **************************/
1715 if (gmx_mm_any_lt(rsq31,rcutoff2))
1718 /* REACTION-FIELD ELECTROSTATICS */
1719 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
1721 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
1725 fscal = _mm_and_ps(fscal,cutoff_mask);
1727 /* Update vectorial force */
1728 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1729 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1730 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1732 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1733 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1734 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1738 /**************************
1739 * CALCULATE INTERACTIONS *
1740 **************************/
1742 if (gmx_mm_any_lt(rsq32,rcutoff2))
1745 /* REACTION-FIELD ELECTROSTATICS */
1746 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
1748 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
1752 fscal = _mm_and_ps(fscal,cutoff_mask);
1754 /* Update vectorial force */
1755 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1756 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1757 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1759 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1760 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1761 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1765 /**************************
1766 * CALCULATE INTERACTIONS *
1767 **************************/
1769 if (gmx_mm_any_lt(rsq33,rcutoff2))
1772 /* REACTION-FIELD ELECTROSTATICS */
1773 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
1775 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
1779 fscal = _mm_and_ps(fscal,cutoff_mask);
1781 /* Update vectorial force */
1782 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1783 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1784 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1786 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1787 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1788 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1792 fjptrA = f+j_coord_offsetA;
1793 fjptrB = f+j_coord_offsetB;
1794 fjptrC = f+j_coord_offsetC;
1795 fjptrD = f+j_coord_offsetD;
1797 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1798 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1799 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1801 /* Inner loop uses 354 flops */
1804 if(jidx<j_index_end)
1807 /* Get j neighbor index, and coordinate index */
1808 jnrlistA = jjnr[jidx];
1809 jnrlistB = jjnr[jidx+1];
1810 jnrlistC = jjnr[jidx+2];
1811 jnrlistD = jjnr[jidx+3];
1812 /* Sign of each element will be negative for non-real atoms.
1813 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1814 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1816 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1817 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1818 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1819 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1820 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1821 j_coord_offsetA = DIM*jnrA;
1822 j_coord_offsetB = DIM*jnrB;
1823 j_coord_offsetC = DIM*jnrC;
1824 j_coord_offsetD = DIM*jnrD;
1826 /* load j atom coordinates */
1827 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1828 x+j_coord_offsetC,x+j_coord_offsetD,
1829 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1830 &jy2,&jz2,&jx3,&jy3,&jz3);
1832 /* Calculate displacement vector */
1833 dx00 = _mm_sub_ps(ix0,jx0);
1834 dy00 = _mm_sub_ps(iy0,jy0);
1835 dz00 = _mm_sub_ps(iz0,jz0);
1836 dx11 = _mm_sub_ps(ix1,jx1);
1837 dy11 = _mm_sub_ps(iy1,jy1);
1838 dz11 = _mm_sub_ps(iz1,jz1);
1839 dx12 = _mm_sub_ps(ix1,jx2);
1840 dy12 = _mm_sub_ps(iy1,jy2);
1841 dz12 = _mm_sub_ps(iz1,jz2);
1842 dx13 = _mm_sub_ps(ix1,jx3);
1843 dy13 = _mm_sub_ps(iy1,jy3);
1844 dz13 = _mm_sub_ps(iz1,jz3);
1845 dx21 = _mm_sub_ps(ix2,jx1);
1846 dy21 = _mm_sub_ps(iy2,jy1);
1847 dz21 = _mm_sub_ps(iz2,jz1);
1848 dx22 = _mm_sub_ps(ix2,jx2);
1849 dy22 = _mm_sub_ps(iy2,jy2);
1850 dz22 = _mm_sub_ps(iz2,jz2);
1851 dx23 = _mm_sub_ps(ix2,jx3);
1852 dy23 = _mm_sub_ps(iy2,jy3);
1853 dz23 = _mm_sub_ps(iz2,jz3);
1854 dx31 = _mm_sub_ps(ix3,jx1);
1855 dy31 = _mm_sub_ps(iy3,jy1);
1856 dz31 = _mm_sub_ps(iz3,jz1);
1857 dx32 = _mm_sub_ps(ix3,jx2);
1858 dy32 = _mm_sub_ps(iy3,jy2);
1859 dz32 = _mm_sub_ps(iz3,jz2);
1860 dx33 = _mm_sub_ps(ix3,jx3);
1861 dy33 = _mm_sub_ps(iy3,jy3);
1862 dz33 = _mm_sub_ps(iz3,jz3);
1864 /* Calculate squared distance and things based on it */
1865 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1866 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1867 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1868 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1869 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1870 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1871 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1872 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1873 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1874 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1876 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1877 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1878 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1879 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1880 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1881 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1882 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1883 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1884 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1885 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1887 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1888 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1889 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1890 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1891 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1892 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1893 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1894 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1895 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1897 fjx0 = _mm_setzero_ps();
1898 fjy0 = _mm_setzero_ps();
1899 fjz0 = _mm_setzero_ps();
1900 fjx1 = _mm_setzero_ps();
1901 fjy1 = _mm_setzero_ps();
1902 fjz1 = _mm_setzero_ps();
1903 fjx2 = _mm_setzero_ps();
1904 fjy2 = _mm_setzero_ps();
1905 fjz2 = _mm_setzero_ps();
1906 fjx3 = _mm_setzero_ps();
1907 fjy3 = _mm_setzero_ps();
1908 fjz3 = _mm_setzero_ps();
1910 /**************************
1911 * CALCULATE INTERACTIONS *
1912 **************************/
1914 if (gmx_mm_any_lt(rsq00,rcutoff2))
1917 r00 = _mm_mul_ps(rsq00,rinv00);
1918 r00 = _mm_andnot_ps(dummy_mask,r00);
1920 /* Calculate table index by multiplying r with table scale and truncate to integer */
1921 rt = _mm_mul_ps(r00,vftabscale);
1922 vfitab = _mm_cvttps_epi32(rt);
1924 vfeps = _mm_frcz_ps(rt);
1926 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1928 twovfeps = _mm_add_ps(vfeps,vfeps);
1929 vfitab = _mm_slli_epi32(vfitab,3);
1931 /* CUBIC SPLINE TABLE DISPERSION */
1932 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1933 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1934 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1935 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1936 _MM_TRANSPOSE4_PS(Y,F,G,H);
1937 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1938 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1939 fvdw6 = _mm_mul_ps(c6_00,FF);
1941 /* CUBIC SPLINE TABLE REPULSION */
1942 vfitab = _mm_add_epi32(vfitab,ifour);
1943 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1944 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1945 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1946 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1947 _MM_TRANSPOSE4_PS(Y,F,G,H);
1948 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1949 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1950 fvdw12 = _mm_mul_ps(c12_00,FF);
1951 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1953 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1957 fscal = _mm_and_ps(fscal,cutoff_mask);
1959 fscal = _mm_andnot_ps(dummy_mask,fscal);
1961 /* Update vectorial force */
1962 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1963 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1964 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1966 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1967 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1968 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1972 /**************************
1973 * CALCULATE INTERACTIONS *
1974 **************************/
1976 if (gmx_mm_any_lt(rsq11,rcutoff2))
1979 /* REACTION-FIELD ELECTROSTATICS */
1980 felec = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1982 cutoff_mask = _mm_cmplt_ps(rsq11,rcutoff2);
1986 fscal = _mm_and_ps(fscal,cutoff_mask);
1988 fscal = _mm_andnot_ps(dummy_mask,fscal);
1990 /* Update vectorial force */
1991 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1992 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1993 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1995 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1996 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1997 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
2001 /**************************
2002 * CALCULATE INTERACTIONS *
2003 **************************/
2005 if (gmx_mm_any_lt(rsq12,rcutoff2))
2008 /* REACTION-FIELD ELECTROSTATICS */
2009 felec = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
2011 cutoff_mask = _mm_cmplt_ps(rsq12,rcutoff2);
2015 fscal = _mm_and_ps(fscal,cutoff_mask);
2017 fscal = _mm_andnot_ps(dummy_mask,fscal);
2019 /* Update vectorial force */
2020 fix1 = _mm_macc_ps(dx12,fscal,fix1);
2021 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
2022 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
2024 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
2025 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
2026 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
2030 /**************************
2031 * CALCULATE INTERACTIONS *
2032 **************************/
2034 if (gmx_mm_any_lt(rsq13,rcutoff2))
2037 /* REACTION-FIELD ELECTROSTATICS */
2038 felec = _mm_mul_ps(qq13,_mm_msub_ps(rinv13,rinvsq13,krf2));
2040 cutoff_mask = _mm_cmplt_ps(rsq13,rcutoff2);
2044 fscal = _mm_and_ps(fscal,cutoff_mask);
2046 fscal = _mm_andnot_ps(dummy_mask,fscal);
2048 /* Update vectorial force */
2049 fix1 = _mm_macc_ps(dx13,fscal,fix1);
2050 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
2051 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
2053 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
2054 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
2055 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
2059 /**************************
2060 * CALCULATE INTERACTIONS *
2061 **************************/
2063 if (gmx_mm_any_lt(rsq21,rcutoff2))
2066 /* REACTION-FIELD ELECTROSTATICS */
2067 felec = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
2069 cutoff_mask = _mm_cmplt_ps(rsq21,rcutoff2);
2073 fscal = _mm_and_ps(fscal,cutoff_mask);
2075 fscal = _mm_andnot_ps(dummy_mask,fscal);
2077 /* Update vectorial force */
2078 fix2 = _mm_macc_ps(dx21,fscal,fix2);
2079 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
2080 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
2082 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
2083 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
2084 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
2088 /**************************
2089 * CALCULATE INTERACTIONS *
2090 **************************/
2092 if (gmx_mm_any_lt(rsq22,rcutoff2))
2095 /* REACTION-FIELD ELECTROSTATICS */
2096 felec = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
2098 cutoff_mask = _mm_cmplt_ps(rsq22,rcutoff2);
2102 fscal = _mm_and_ps(fscal,cutoff_mask);
2104 fscal = _mm_andnot_ps(dummy_mask,fscal);
2106 /* Update vectorial force */
2107 fix2 = _mm_macc_ps(dx22,fscal,fix2);
2108 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
2109 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
2111 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
2112 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
2113 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
2117 /**************************
2118 * CALCULATE INTERACTIONS *
2119 **************************/
2121 if (gmx_mm_any_lt(rsq23,rcutoff2))
2124 /* REACTION-FIELD ELECTROSTATICS */
2125 felec = _mm_mul_ps(qq23,_mm_msub_ps(rinv23,rinvsq23,krf2));
2127 cutoff_mask = _mm_cmplt_ps(rsq23,rcutoff2);
2131 fscal = _mm_and_ps(fscal,cutoff_mask);
2133 fscal = _mm_andnot_ps(dummy_mask,fscal);
2135 /* Update vectorial force */
2136 fix2 = _mm_macc_ps(dx23,fscal,fix2);
2137 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
2138 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
2140 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
2141 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
2142 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
2146 /**************************
2147 * CALCULATE INTERACTIONS *
2148 **************************/
2150 if (gmx_mm_any_lt(rsq31,rcutoff2))
2153 /* REACTION-FIELD ELECTROSTATICS */
2154 felec = _mm_mul_ps(qq31,_mm_msub_ps(rinv31,rinvsq31,krf2));
2156 cutoff_mask = _mm_cmplt_ps(rsq31,rcutoff2);
2160 fscal = _mm_and_ps(fscal,cutoff_mask);
2162 fscal = _mm_andnot_ps(dummy_mask,fscal);
2164 /* Update vectorial force */
2165 fix3 = _mm_macc_ps(dx31,fscal,fix3);
2166 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
2167 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
2169 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
2170 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
2171 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
2175 /**************************
2176 * CALCULATE INTERACTIONS *
2177 **************************/
2179 if (gmx_mm_any_lt(rsq32,rcutoff2))
2182 /* REACTION-FIELD ELECTROSTATICS */
2183 felec = _mm_mul_ps(qq32,_mm_msub_ps(rinv32,rinvsq32,krf2));
2185 cutoff_mask = _mm_cmplt_ps(rsq32,rcutoff2);
2189 fscal = _mm_and_ps(fscal,cutoff_mask);
2191 fscal = _mm_andnot_ps(dummy_mask,fscal);
2193 /* Update vectorial force */
2194 fix3 = _mm_macc_ps(dx32,fscal,fix3);
2195 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
2196 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
2198 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
2199 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
2200 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
2204 /**************************
2205 * CALCULATE INTERACTIONS *
2206 **************************/
2208 if (gmx_mm_any_lt(rsq33,rcutoff2))
2211 /* REACTION-FIELD ELECTROSTATICS */
2212 felec = _mm_mul_ps(qq33,_mm_msub_ps(rinv33,rinvsq33,krf2));
2214 cutoff_mask = _mm_cmplt_ps(rsq33,rcutoff2);
2218 fscal = _mm_and_ps(fscal,cutoff_mask);
2220 fscal = _mm_andnot_ps(dummy_mask,fscal);
2222 /* Update vectorial force */
2223 fix3 = _mm_macc_ps(dx33,fscal,fix3);
2224 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
2225 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
2227 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
2228 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
2229 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
2233 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2234 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2235 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2236 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2238 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2239 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2240 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2242 /* Inner loop uses 355 flops */
2245 /* End of innermost loop */
2247 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2248 f+i_coord_offset,fshift+i_shift_offset);
2250 /* Increment number of inner iterations */
2251 inneriter += j_index_end - j_index_start;
2253 /* Outer loop uses 24 flops */
2256 /* Increment number of outer iterations */
2259 /* Update outer/inner flops */
2261 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*355);