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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_sse2_double.h"
50 #include "kernelutil_x86_sse2_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_VF_sse2_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_VF_sse2_double
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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
90 int vdwjidx0A,vdwjidx0B;
91 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 int vdwjidx1A,vdwjidx1B;
93 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
94 int vdwjidx2A,vdwjidx2B;
95 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
96 int vdwjidx3A,vdwjidx3B;
97 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
98 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
99 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
100 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
101 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
102 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
103 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
104 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
105 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
106 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
107 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
108 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
111 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
114 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
115 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
116 __m128d dummy_mask,cutoff_mask;
117 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
118 __m128d one = _mm_set1_pd(1.0);
119 __m128d two = _mm_set1_pd(2.0);
125 jindex = nlist->jindex;
127 shiftidx = nlist->shift;
129 shiftvec = fr->shift_vec[0];
130 fshift = fr->fshift[0];
131 facel = _mm_set1_pd(fr->epsfac);
132 charge = mdatoms->chargeA;
133 krf = _mm_set1_pd(fr->ic->k_rf);
134 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
135 crf = _mm_set1_pd(fr->ic->c_rf);
136 nvdwtype = fr->ntype;
138 vdwtype = mdatoms->typeA;
140 /* Setup water-specific parameters */
141 inr = nlist->iinr[0];
142 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
143 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
144 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
145 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
147 jq1 = _mm_set1_pd(charge[inr+1]);
148 jq2 = _mm_set1_pd(charge[inr+2]);
149 jq3 = _mm_set1_pd(charge[inr+3]);
150 vdwjidx0A = 2*vdwtype[inr+0];
151 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
152 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
153 qq11 = _mm_mul_pd(iq1,jq1);
154 qq12 = _mm_mul_pd(iq1,jq2);
155 qq13 = _mm_mul_pd(iq1,jq3);
156 qq21 = _mm_mul_pd(iq2,jq1);
157 qq22 = _mm_mul_pd(iq2,jq2);
158 qq23 = _mm_mul_pd(iq2,jq3);
159 qq31 = _mm_mul_pd(iq3,jq1);
160 qq32 = _mm_mul_pd(iq3,jq2);
161 qq33 = _mm_mul_pd(iq3,jq3);
163 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
164 rcutoff_scalar = fr->rcoulomb;
165 rcutoff = _mm_set1_pd(rcutoff_scalar);
166 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
168 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
169 rvdw = _mm_set1_pd(fr->rvdw);
171 /* Avoid stupid compiler warnings */
179 /* Start outer loop over neighborlists */
180 for(iidx=0; iidx<nri; iidx++)
182 /* Load shift vector for this list */
183 i_shift_offset = DIM*shiftidx[iidx];
185 /* Load limits for loop over neighbors */
186 j_index_start = jindex[iidx];
187 j_index_end = jindex[iidx+1];
189 /* Get outer coordinate index */
191 i_coord_offset = DIM*inr;
193 /* Load i particle coords and add shift vector */
194 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
195 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
197 fix0 = _mm_setzero_pd();
198 fiy0 = _mm_setzero_pd();
199 fiz0 = _mm_setzero_pd();
200 fix1 = _mm_setzero_pd();
201 fiy1 = _mm_setzero_pd();
202 fiz1 = _mm_setzero_pd();
203 fix2 = _mm_setzero_pd();
204 fiy2 = _mm_setzero_pd();
205 fiz2 = _mm_setzero_pd();
206 fix3 = _mm_setzero_pd();
207 fiy3 = _mm_setzero_pd();
208 fiz3 = _mm_setzero_pd();
210 /* Reset potential sums */
211 velecsum = _mm_setzero_pd();
212 vvdwsum = _mm_setzero_pd();
214 /* Start inner kernel loop */
215 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
218 /* Get j neighbor index, and coordinate index */
221 j_coord_offsetA = DIM*jnrA;
222 j_coord_offsetB = DIM*jnrB;
224 /* load j atom coordinates */
225 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
226 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
227 &jy2,&jz2,&jx3,&jy3,&jz3);
229 /* Calculate displacement vector */
230 dx00 = _mm_sub_pd(ix0,jx0);
231 dy00 = _mm_sub_pd(iy0,jy0);
232 dz00 = _mm_sub_pd(iz0,jz0);
233 dx11 = _mm_sub_pd(ix1,jx1);
234 dy11 = _mm_sub_pd(iy1,jy1);
235 dz11 = _mm_sub_pd(iz1,jz1);
236 dx12 = _mm_sub_pd(ix1,jx2);
237 dy12 = _mm_sub_pd(iy1,jy2);
238 dz12 = _mm_sub_pd(iz1,jz2);
239 dx13 = _mm_sub_pd(ix1,jx3);
240 dy13 = _mm_sub_pd(iy1,jy3);
241 dz13 = _mm_sub_pd(iz1,jz3);
242 dx21 = _mm_sub_pd(ix2,jx1);
243 dy21 = _mm_sub_pd(iy2,jy1);
244 dz21 = _mm_sub_pd(iz2,jz1);
245 dx22 = _mm_sub_pd(ix2,jx2);
246 dy22 = _mm_sub_pd(iy2,jy2);
247 dz22 = _mm_sub_pd(iz2,jz2);
248 dx23 = _mm_sub_pd(ix2,jx3);
249 dy23 = _mm_sub_pd(iy2,jy3);
250 dz23 = _mm_sub_pd(iz2,jz3);
251 dx31 = _mm_sub_pd(ix3,jx1);
252 dy31 = _mm_sub_pd(iy3,jy1);
253 dz31 = _mm_sub_pd(iz3,jz1);
254 dx32 = _mm_sub_pd(ix3,jx2);
255 dy32 = _mm_sub_pd(iy3,jy2);
256 dz32 = _mm_sub_pd(iz3,jz2);
257 dx33 = _mm_sub_pd(ix3,jx3);
258 dy33 = _mm_sub_pd(iy3,jy3);
259 dz33 = _mm_sub_pd(iz3,jz3);
261 /* Calculate squared distance and things based on it */
262 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
263 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
264 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
265 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
266 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
267 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
268 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
269 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
270 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
271 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
273 rinv11 = gmx_mm_invsqrt_pd(rsq11);
274 rinv12 = gmx_mm_invsqrt_pd(rsq12);
275 rinv13 = gmx_mm_invsqrt_pd(rsq13);
276 rinv21 = gmx_mm_invsqrt_pd(rsq21);
277 rinv22 = gmx_mm_invsqrt_pd(rsq22);
278 rinv23 = gmx_mm_invsqrt_pd(rsq23);
279 rinv31 = gmx_mm_invsqrt_pd(rsq31);
280 rinv32 = gmx_mm_invsqrt_pd(rsq32);
281 rinv33 = gmx_mm_invsqrt_pd(rsq33);
283 rinvsq00 = gmx_mm_inv_pd(rsq00);
284 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
285 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
286 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
287 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
288 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
289 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
290 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
291 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
292 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
294 fjx0 = _mm_setzero_pd();
295 fjy0 = _mm_setzero_pd();
296 fjz0 = _mm_setzero_pd();
297 fjx1 = _mm_setzero_pd();
298 fjy1 = _mm_setzero_pd();
299 fjz1 = _mm_setzero_pd();
300 fjx2 = _mm_setzero_pd();
301 fjy2 = _mm_setzero_pd();
302 fjz2 = _mm_setzero_pd();
303 fjx3 = _mm_setzero_pd();
304 fjy3 = _mm_setzero_pd();
305 fjz3 = _mm_setzero_pd();
307 /**************************
308 * CALCULATE INTERACTIONS *
309 **************************/
311 if (gmx_mm_any_lt(rsq00,rcutoff2))
314 /* LENNARD-JONES DISPERSION/REPULSION */
316 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
317 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
318 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
319 vvdw = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
320 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
321 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
323 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
325 /* Update potential sum for this i atom from the interaction with this j atom. */
326 vvdw = _mm_and_pd(vvdw,cutoff_mask);
327 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
331 fscal = _mm_and_pd(fscal,cutoff_mask);
333 /* Calculate temporary vectorial force */
334 tx = _mm_mul_pd(fscal,dx00);
335 ty = _mm_mul_pd(fscal,dy00);
336 tz = _mm_mul_pd(fscal,dz00);
338 /* Update vectorial force */
339 fix0 = _mm_add_pd(fix0,tx);
340 fiy0 = _mm_add_pd(fiy0,ty);
341 fiz0 = _mm_add_pd(fiz0,tz);
343 fjx0 = _mm_add_pd(fjx0,tx);
344 fjy0 = _mm_add_pd(fjy0,ty);
345 fjz0 = _mm_add_pd(fjz0,tz);
349 /**************************
350 * CALCULATE INTERACTIONS *
351 **************************/
353 if (gmx_mm_any_lt(rsq11,rcutoff2))
356 /* REACTION-FIELD ELECTROSTATICS */
357 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
358 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
360 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
362 /* Update potential sum for this i atom from the interaction with this j atom. */
363 velec = _mm_and_pd(velec,cutoff_mask);
364 velecsum = _mm_add_pd(velecsum,velec);
368 fscal = _mm_and_pd(fscal,cutoff_mask);
370 /* Calculate temporary vectorial force */
371 tx = _mm_mul_pd(fscal,dx11);
372 ty = _mm_mul_pd(fscal,dy11);
373 tz = _mm_mul_pd(fscal,dz11);
375 /* Update vectorial force */
376 fix1 = _mm_add_pd(fix1,tx);
377 fiy1 = _mm_add_pd(fiy1,ty);
378 fiz1 = _mm_add_pd(fiz1,tz);
380 fjx1 = _mm_add_pd(fjx1,tx);
381 fjy1 = _mm_add_pd(fjy1,ty);
382 fjz1 = _mm_add_pd(fjz1,tz);
386 /**************************
387 * CALCULATE INTERACTIONS *
388 **************************/
390 if (gmx_mm_any_lt(rsq12,rcutoff2))
393 /* REACTION-FIELD ELECTROSTATICS */
394 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
395 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
397 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
399 /* Update potential sum for this i atom from the interaction with this j atom. */
400 velec = _mm_and_pd(velec,cutoff_mask);
401 velecsum = _mm_add_pd(velecsum,velec);
405 fscal = _mm_and_pd(fscal,cutoff_mask);
407 /* Calculate temporary vectorial force */
408 tx = _mm_mul_pd(fscal,dx12);
409 ty = _mm_mul_pd(fscal,dy12);
410 tz = _mm_mul_pd(fscal,dz12);
412 /* Update vectorial force */
413 fix1 = _mm_add_pd(fix1,tx);
414 fiy1 = _mm_add_pd(fiy1,ty);
415 fiz1 = _mm_add_pd(fiz1,tz);
417 fjx2 = _mm_add_pd(fjx2,tx);
418 fjy2 = _mm_add_pd(fjy2,ty);
419 fjz2 = _mm_add_pd(fjz2,tz);
423 /**************************
424 * CALCULATE INTERACTIONS *
425 **************************/
427 if (gmx_mm_any_lt(rsq13,rcutoff2))
430 /* REACTION-FIELD ELECTROSTATICS */
431 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_add_pd(rinv13,_mm_mul_pd(krf,rsq13)),crf));
432 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
434 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
436 /* Update potential sum for this i atom from the interaction with this j atom. */
437 velec = _mm_and_pd(velec,cutoff_mask);
438 velecsum = _mm_add_pd(velecsum,velec);
442 fscal = _mm_and_pd(fscal,cutoff_mask);
444 /* Calculate temporary vectorial force */
445 tx = _mm_mul_pd(fscal,dx13);
446 ty = _mm_mul_pd(fscal,dy13);
447 tz = _mm_mul_pd(fscal,dz13);
449 /* Update vectorial force */
450 fix1 = _mm_add_pd(fix1,tx);
451 fiy1 = _mm_add_pd(fiy1,ty);
452 fiz1 = _mm_add_pd(fiz1,tz);
454 fjx3 = _mm_add_pd(fjx3,tx);
455 fjy3 = _mm_add_pd(fjy3,ty);
456 fjz3 = _mm_add_pd(fjz3,tz);
460 /**************************
461 * CALCULATE INTERACTIONS *
462 **************************/
464 if (gmx_mm_any_lt(rsq21,rcutoff2))
467 /* REACTION-FIELD ELECTROSTATICS */
468 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
469 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
471 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
473 /* Update potential sum for this i atom from the interaction with this j atom. */
474 velec = _mm_and_pd(velec,cutoff_mask);
475 velecsum = _mm_add_pd(velecsum,velec);
479 fscal = _mm_and_pd(fscal,cutoff_mask);
481 /* Calculate temporary vectorial force */
482 tx = _mm_mul_pd(fscal,dx21);
483 ty = _mm_mul_pd(fscal,dy21);
484 tz = _mm_mul_pd(fscal,dz21);
486 /* Update vectorial force */
487 fix2 = _mm_add_pd(fix2,tx);
488 fiy2 = _mm_add_pd(fiy2,ty);
489 fiz2 = _mm_add_pd(fiz2,tz);
491 fjx1 = _mm_add_pd(fjx1,tx);
492 fjy1 = _mm_add_pd(fjy1,ty);
493 fjz1 = _mm_add_pd(fjz1,tz);
497 /**************************
498 * CALCULATE INTERACTIONS *
499 **************************/
501 if (gmx_mm_any_lt(rsq22,rcutoff2))
504 /* REACTION-FIELD ELECTROSTATICS */
505 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
506 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
508 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
510 /* Update potential sum for this i atom from the interaction with this j atom. */
511 velec = _mm_and_pd(velec,cutoff_mask);
512 velecsum = _mm_add_pd(velecsum,velec);
516 fscal = _mm_and_pd(fscal,cutoff_mask);
518 /* Calculate temporary vectorial force */
519 tx = _mm_mul_pd(fscal,dx22);
520 ty = _mm_mul_pd(fscal,dy22);
521 tz = _mm_mul_pd(fscal,dz22);
523 /* Update vectorial force */
524 fix2 = _mm_add_pd(fix2,tx);
525 fiy2 = _mm_add_pd(fiy2,ty);
526 fiz2 = _mm_add_pd(fiz2,tz);
528 fjx2 = _mm_add_pd(fjx2,tx);
529 fjy2 = _mm_add_pd(fjy2,ty);
530 fjz2 = _mm_add_pd(fjz2,tz);
534 /**************************
535 * CALCULATE INTERACTIONS *
536 **************************/
538 if (gmx_mm_any_lt(rsq23,rcutoff2))
541 /* REACTION-FIELD ELECTROSTATICS */
542 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_add_pd(rinv23,_mm_mul_pd(krf,rsq23)),crf));
543 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
545 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
547 /* Update potential sum for this i atom from the interaction with this j atom. */
548 velec = _mm_and_pd(velec,cutoff_mask);
549 velecsum = _mm_add_pd(velecsum,velec);
553 fscal = _mm_and_pd(fscal,cutoff_mask);
555 /* Calculate temporary vectorial force */
556 tx = _mm_mul_pd(fscal,dx23);
557 ty = _mm_mul_pd(fscal,dy23);
558 tz = _mm_mul_pd(fscal,dz23);
560 /* Update vectorial force */
561 fix2 = _mm_add_pd(fix2,tx);
562 fiy2 = _mm_add_pd(fiy2,ty);
563 fiz2 = _mm_add_pd(fiz2,tz);
565 fjx3 = _mm_add_pd(fjx3,tx);
566 fjy3 = _mm_add_pd(fjy3,ty);
567 fjz3 = _mm_add_pd(fjz3,tz);
571 /**************************
572 * CALCULATE INTERACTIONS *
573 **************************/
575 if (gmx_mm_any_lt(rsq31,rcutoff2))
578 /* REACTION-FIELD ELECTROSTATICS */
579 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_add_pd(rinv31,_mm_mul_pd(krf,rsq31)),crf));
580 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
582 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
584 /* Update potential sum for this i atom from the interaction with this j atom. */
585 velec = _mm_and_pd(velec,cutoff_mask);
586 velecsum = _mm_add_pd(velecsum,velec);
590 fscal = _mm_and_pd(fscal,cutoff_mask);
592 /* Calculate temporary vectorial force */
593 tx = _mm_mul_pd(fscal,dx31);
594 ty = _mm_mul_pd(fscal,dy31);
595 tz = _mm_mul_pd(fscal,dz31);
597 /* Update vectorial force */
598 fix3 = _mm_add_pd(fix3,tx);
599 fiy3 = _mm_add_pd(fiy3,ty);
600 fiz3 = _mm_add_pd(fiz3,tz);
602 fjx1 = _mm_add_pd(fjx1,tx);
603 fjy1 = _mm_add_pd(fjy1,ty);
604 fjz1 = _mm_add_pd(fjz1,tz);
608 /**************************
609 * CALCULATE INTERACTIONS *
610 **************************/
612 if (gmx_mm_any_lt(rsq32,rcutoff2))
615 /* REACTION-FIELD ELECTROSTATICS */
616 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_add_pd(rinv32,_mm_mul_pd(krf,rsq32)),crf));
617 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
619 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
621 /* Update potential sum for this i atom from the interaction with this j atom. */
622 velec = _mm_and_pd(velec,cutoff_mask);
623 velecsum = _mm_add_pd(velecsum,velec);
627 fscal = _mm_and_pd(fscal,cutoff_mask);
629 /* Calculate temporary vectorial force */
630 tx = _mm_mul_pd(fscal,dx32);
631 ty = _mm_mul_pd(fscal,dy32);
632 tz = _mm_mul_pd(fscal,dz32);
634 /* Update vectorial force */
635 fix3 = _mm_add_pd(fix3,tx);
636 fiy3 = _mm_add_pd(fiy3,ty);
637 fiz3 = _mm_add_pd(fiz3,tz);
639 fjx2 = _mm_add_pd(fjx2,tx);
640 fjy2 = _mm_add_pd(fjy2,ty);
641 fjz2 = _mm_add_pd(fjz2,tz);
645 /**************************
646 * CALCULATE INTERACTIONS *
647 **************************/
649 if (gmx_mm_any_lt(rsq33,rcutoff2))
652 /* REACTION-FIELD ELECTROSTATICS */
653 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_add_pd(rinv33,_mm_mul_pd(krf,rsq33)),crf));
654 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
656 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
658 /* Update potential sum for this i atom from the interaction with this j atom. */
659 velec = _mm_and_pd(velec,cutoff_mask);
660 velecsum = _mm_add_pd(velecsum,velec);
664 fscal = _mm_and_pd(fscal,cutoff_mask);
666 /* Calculate temporary vectorial force */
667 tx = _mm_mul_pd(fscal,dx33);
668 ty = _mm_mul_pd(fscal,dy33);
669 tz = _mm_mul_pd(fscal,dz33);
671 /* Update vectorial force */
672 fix3 = _mm_add_pd(fix3,tx);
673 fiy3 = _mm_add_pd(fiy3,ty);
674 fiz3 = _mm_add_pd(fiz3,tz);
676 fjx3 = _mm_add_pd(fjx3,tx);
677 fjy3 = _mm_add_pd(fjy3,ty);
678 fjz3 = _mm_add_pd(fjz3,tz);
682 gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
684 /* Inner loop uses 368 flops */
691 j_coord_offsetA = DIM*jnrA;
693 /* load j atom coordinates */
694 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
695 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
696 &jy2,&jz2,&jx3,&jy3,&jz3);
698 /* Calculate displacement vector */
699 dx00 = _mm_sub_pd(ix0,jx0);
700 dy00 = _mm_sub_pd(iy0,jy0);
701 dz00 = _mm_sub_pd(iz0,jz0);
702 dx11 = _mm_sub_pd(ix1,jx1);
703 dy11 = _mm_sub_pd(iy1,jy1);
704 dz11 = _mm_sub_pd(iz1,jz1);
705 dx12 = _mm_sub_pd(ix1,jx2);
706 dy12 = _mm_sub_pd(iy1,jy2);
707 dz12 = _mm_sub_pd(iz1,jz2);
708 dx13 = _mm_sub_pd(ix1,jx3);
709 dy13 = _mm_sub_pd(iy1,jy3);
710 dz13 = _mm_sub_pd(iz1,jz3);
711 dx21 = _mm_sub_pd(ix2,jx1);
712 dy21 = _mm_sub_pd(iy2,jy1);
713 dz21 = _mm_sub_pd(iz2,jz1);
714 dx22 = _mm_sub_pd(ix2,jx2);
715 dy22 = _mm_sub_pd(iy2,jy2);
716 dz22 = _mm_sub_pd(iz2,jz2);
717 dx23 = _mm_sub_pd(ix2,jx3);
718 dy23 = _mm_sub_pd(iy2,jy3);
719 dz23 = _mm_sub_pd(iz2,jz3);
720 dx31 = _mm_sub_pd(ix3,jx1);
721 dy31 = _mm_sub_pd(iy3,jy1);
722 dz31 = _mm_sub_pd(iz3,jz1);
723 dx32 = _mm_sub_pd(ix3,jx2);
724 dy32 = _mm_sub_pd(iy3,jy2);
725 dz32 = _mm_sub_pd(iz3,jz2);
726 dx33 = _mm_sub_pd(ix3,jx3);
727 dy33 = _mm_sub_pd(iy3,jy3);
728 dz33 = _mm_sub_pd(iz3,jz3);
730 /* Calculate squared distance and things based on it */
731 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
732 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
733 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
734 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
735 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
736 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
737 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
738 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
739 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
740 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
742 rinv11 = gmx_mm_invsqrt_pd(rsq11);
743 rinv12 = gmx_mm_invsqrt_pd(rsq12);
744 rinv13 = gmx_mm_invsqrt_pd(rsq13);
745 rinv21 = gmx_mm_invsqrt_pd(rsq21);
746 rinv22 = gmx_mm_invsqrt_pd(rsq22);
747 rinv23 = gmx_mm_invsqrt_pd(rsq23);
748 rinv31 = gmx_mm_invsqrt_pd(rsq31);
749 rinv32 = gmx_mm_invsqrt_pd(rsq32);
750 rinv33 = gmx_mm_invsqrt_pd(rsq33);
752 rinvsq00 = gmx_mm_inv_pd(rsq00);
753 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
754 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
755 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
756 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
757 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
758 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
759 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
760 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
761 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
763 fjx0 = _mm_setzero_pd();
764 fjy0 = _mm_setzero_pd();
765 fjz0 = _mm_setzero_pd();
766 fjx1 = _mm_setzero_pd();
767 fjy1 = _mm_setzero_pd();
768 fjz1 = _mm_setzero_pd();
769 fjx2 = _mm_setzero_pd();
770 fjy2 = _mm_setzero_pd();
771 fjz2 = _mm_setzero_pd();
772 fjx3 = _mm_setzero_pd();
773 fjy3 = _mm_setzero_pd();
774 fjz3 = _mm_setzero_pd();
776 /**************************
777 * CALCULATE INTERACTIONS *
778 **************************/
780 if (gmx_mm_any_lt(rsq00,rcutoff2))
783 /* LENNARD-JONES DISPERSION/REPULSION */
785 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
786 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
787 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
788 vvdw = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
789 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
790 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
792 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
794 /* Update potential sum for this i atom from the interaction with this j atom. */
795 vvdw = _mm_and_pd(vvdw,cutoff_mask);
796 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
797 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
801 fscal = _mm_and_pd(fscal,cutoff_mask);
803 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
805 /* Calculate temporary vectorial force */
806 tx = _mm_mul_pd(fscal,dx00);
807 ty = _mm_mul_pd(fscal,dy00);
808 tz = _mm_mul_pd(fscal,dz00);
810 /* Update vectorial force */
811 fix0 = _mm_add_pd(fix0,tx);
812 fiy0 = _mm_add_pd(fiy0,ty);
813 fiz0 = _mm_add_pd(fiz0,tz);
815 fjx0 = _mm_add_pd(fjx0,tx);
816 fjy0 = _mm_add_pd(fjy0,ty);
817 fjz0 = _mm_add_pd(fjz0,tz);
821 /**************************
822 * CALCULATE INTERACTIONS *
823 **************************/
825 if (gmx_mm_any_lt(rsq11,rcutoff2))
828 /* REACTION-FIELD ELECTROSTATICS */
829 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
830 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
832 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
834 /* Update potential sum for this i atom from the interaction with this j atom. */
835 velec = _mm_and_pd(velec,cutoff_mask);
836 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
837 velecsum = _mm_add_pd(velecsum,velec);
841 fscal = _mm_and_pd(fscal,cutoff_mask);
843 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
845 /* Calculate temporary vectorial force */
846 tx = _mm_mul_pd(fscal,dx11);
847 ty = _mm_mul_pd(fscal,dy11);
848 tz = _mm_mul_pd(fscal,dz11);
850 /* Update vectorial force */
851 fix1 = _mm_add_pd(fix1,tx);
852 fiy1 = _mm_add_pd(fiy1,ty);
853 fiz1 = _mm_add_pd(fiz1,tz);
855 fjx1 = _mm_add_pd(fjx1,tx);
856 fjy1 = _mm_add_pd(fjy1,ty);
857 fjz1 = _mm_add_pd(fjz1,tz);
861 /**************************
862 * CALCULATE INTERACTIONS *
863 **************************/
865 if (gmx_mm_any_lt(rsq12,rcutoff2))
868 /* REACTION-FIELD ELECTROSTATICS */
869 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
870 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
872 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
874 /* Update potential sum for this i atom from the interaction with this j atom. */
875 velec = _mm_and_pd(velec,cutoff_mask);
876 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
877 velecsum = _mm_add_pd(velecsum,velec);
881 fscal = _mm_and_pd(fscal,cutoff_mask);
883 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
885 /* Calculate temporary vectorial force */
886 tx = _mm_mul_pd(fscal,dx12);
887 ty = _mm_mul_pd(fscal,dy12);
888 tz = _mm_mul_pd(fscal,dz12);
890 /* Update vectorial force */
891 fix1 = _mm_add_pd(fix1,tx);
892 fiy1 = _mm_add_pd(fiy1,ty);
893 fiz1 = _mm_add_pd(fiz1,tz);
895 fjx2 = _mm_add_pd(fjx2,tx);
896 fjy2 = _mm_add_pd(fjy2,ty);
897 fjz2 = _mm_add_pd(fjz2,tz);
901 /**************************
902 * CALCULATE INTERACTIONS *
903 **************************/
905 if (gmx_mm_any_lt(rsq13,rcutoff2))
908 /* REACTION-FIELD ELECTROSTATICS */
909 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_add_pd(rinv13,_mm_mul_pd(krf,rsq13)),crf));
910 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
912 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
914 /* Update potential sum for this i atom from the interaction with this j atom. */
915 velec = _mm_and_pd(velec,cutoff_mask);
916 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
917 velecsum = _mm_add_pd(velecsum,velec);
921 fscal = _mm_and_pd(fscal,cutoff_mask);
923 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
925 /* Calculate temporary vectorial force */
926 tx = _mm_mul_pd(fscal,dx13);
927 ty = _mm_mul_pd(fscal,dy13);
928 tz = _mm_mul_pd(fscal,dz13);
930 /* Update vectorial force */
931 fix1 = _mm_add_pd(fix1,tx);
932 fiy1 = _mm_add_pd(fiy1,ty);
933 fiz1 = _mm_add_pd(fiz1,tz);
935 fjx3 = _mm_add_pd(fjx3,tx);
936 fjy3 = _mm_add_pd(fjy3,ty);
937 fjz3 = _mm_add_pd(fjz3,tz);
941 /**************************
942 * CALCULATE INTERACTIONS *
943 **************************/
945 if (gmx_mm_any_lt(rsq21,rcutoff2))
948 /* REACTION-FIELD ELECTROSTATICS */
949 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
950 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
952 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
954 /* Update potential sum for this i atom from the interaction with this j atom. */
955 velec = _mm_and_pd(velec,cutoff_mask);
956 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
957 velecsum = _mm_add_pd(velecsum,velec);
961 fscal = _mm_and_pd(fscal,cutoff_mask);
963 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
965 /* Calculate temporary vectorial force */
966 tx = _mm_mul_pd(fscal,dx21);
967 ty = _mm_mul_pd(fscal,dy21);
968 tz = _mm_mul_pd(fscal,dz21);
970 /* Update vectorial force */
971 fix2 = _mm_add_pd(fix2,tx);
972 fiy2 = _mm_add_pd(fiy2,ty);
973 fiz2 = _mm_add_pd(fiz2,tz);
975 fjx1 = _mm_add_pd(fjx1,tx);
976 fjy1 = _mm_add_pd(fjy1,ty);
977 fjz1 = _mm_add_pd(fjz1,tz);
981 /**************************
982 * CALCULATE INTERACTIONS *
983 **************************/
985 if (gmx_mm_any_lt(rsq22,rcutoff2))
988 /* REACTION-FIELD ELECTROSTATICS */
989 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
990 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
992 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
994 /* Update potential sum for this i atom from the interaction with this j atom. */
995 velec = _mm_and_pd(velec,cutoff_mask);
996 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
997 velecsum = _mm_add_pd(velecsum,velec);
1001 fscal = _mm_and_pd(fscal,cutoff_mask);
1003 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1005 /* Calculate temporary vectorial force */
1006 tx = _mm_mul_pd(fscal,dx22);
1007 ty = _mm_mul_pd(fscal,dy22);
1008 tz = _mm_mul_pd(fscal,dz22);
1010 /* Update vectorial force */
1011 fix2 = _mm_add_pd(fix2,tx);
1012 fiy2 = _mm_add_pd(fiy2,ty);
1013 fiz2 = _mm_add_pd(fiz2,tz);
1015 fjx2 = _mm_add_pd(fjx2,tx);
1016 fjy2 = _mm_add_pd(fjy2,ty);
1017 fjz2 = _mm_add_pd(fjz2,tz);
1021 /**************************
1022 * CALCULATE INTERACTIONS *
1023 **************************/
1025 if (gmx_mm_any_lt(rsq23,rcutoff2))
1028 /* REACTION-FIELD ELECTROSTATICS */
1029 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_add_pd(rinv23,_mm_mul_pd(krf,rsq23)),crf));
1030 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
1032 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1034 /* Update potential sum for this i atom from the interaction with this j atom. */
1035 velec = _mm_and_pd(velec,cutoff_mask);
1036 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1037 velecsum = _mm_add_pd(velecsum,velec);
1041 fscal = _mm_and_pd(fscal,cutoff_mask);
1043 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1045 /* Calculate temporary vectorial force */
1046 tx = _mm_mul_pd(fscal,dx23);
1047 ty = _mm_mul_pd(fscal,dy23);
1048 tz = _mm_mul_pd(fscal,dz23);
1050 /* Update vectorial force */
1051 fix2 = _mm_add_pd(fix2,tx);
1052 fiy2 = _mm_add_pd(fiy2,ty);
1053 fiz2 = _mm_add_pd(fiz2,tz);
1055 fjx3 = _mm_add_pd(fjx3,tx);
1056 fjy3 = _mm_add_pd(fjy3,ty);
1057 fjz3 = _mm_add_pd(fjz3,tz);
1061 /**************************
1062 * CALCULATE INTERACTIONS *
1063 **************************/
1065 if (gmx_mm_any_lt(rsq31,rcutoff2))
1068 /* REACTION-FIELD ELECTROSTATICS */
1069 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_add_pd(rinv31,_mm_mul_pd(krf,rsq31)),crf));
1070 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
1072 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1074 /* Update potential sum for this i atom from the interaction with this j atom. */
1075 velec = _mm_and_pd(velec,cutoff_mask);
1076 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1077 velecsum = _mm_add_pd(velecsum,velec);
1081 fscal = _mm_and_pd(fscal,cutoff_mask);
1083 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1085 /* Calculate temporary vectorial force */
1086 tx = _mm_mul_pd(fscal,dx31);
1087 ty = _mm_mul_pd(fscal,dy31);
1088 tz = _mm_mul_pd(fscal,dz31);
1090 /* Update vectorial force */
1091 fix3 = _mm_add_pd(fix3,tx);
1092 fiy3 = _mm_add_pd(fiy3,ty);
1093 fiz3 = _mm_add_pd(fiz3,tz);
1095 fjx1 = _mm_add_pd(fjx1,tx);
1096 fjy1 = _mm_add_pd(fjy1,ty);
1097 fjz1 = _mm_add_pd(fjz1,tz);
1101 /**************************
1102 * CALCULATE INTERACTIONS *
1103 **************************/
1105 if (gmx_mm_any_lt(rsq32,rcutoff2))
1108 /* REACTION-FIELD ELECTROSTATICS */
1109 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_add_pd(rinv32,_mm_mul_pd(krf,rsq32)),crf));
1110 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
1112 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1114 /* Update potential sum for this i atom from the interaction with this j atom. */
1115 velec = _mm_and_pd(velec,cutoff_mask);
1116 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1117 velecsum = _mm_add_pd(velecsum,velec);
1121 fscal = _mm_and_pd(fscal,cutoff_mask);
1123 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1125 /* Calculate temporary vectorial force */
1126 tx = _mm_mul_pd(fscal,dx32);
1127 ty = _mm_mul_pd(fscal,dy32);
1128 tz = _mm_mul_pd(fscal,dz32);
1130 /* Update vectorial force */
1131 fix3 = _mm_add_pd(fix3,tx);
1132 fiy3 = _mm_add_pd(fiy3,ty);
1133 fiz3 = _mm_add_pd(fiz3,tz);
1135 fjx2 = _mm_add_pd(fjx2,tx);
1136 fjy2 = _mm_add_pd(fjy2,ty);
1137 fjz2 = _mm_add_pd(fjz2,tz);
1141 /**************************
1142 * CALCULATE INTERACTIONS *
1143 **************************/
1145 if (gmx_mm_any_lt(rsq33,rcutoff2))
1148 /* REACTION-FIELD ELECTROSTATICS */
1149 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_add_pd(rinv33,_mm_mul_pd(krf,rsq33)),crf));
1150 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
1152 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1154 /* Update potential sum for this i atom from the interaction with this j atom. */
1155 velec = _mm_and_pd(velec,cutoff_mask);
1156 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1157 velecsum = _mm_add_pd(velecsum,velec);
1161 fscal = _mm_and_pd(fscal,cutoff_mask);
1163 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1165 /* Calculate temporary vectorial force */
1166 tx = _mm_mul_pd(fscal,dx33);
1167 ty = _mm_mul_pd(fscal,dy33);
1168 tz = _mm_mul_pd(fscal,dz33);
1170 /* Update vectorial force */
1171 fix3 = _mm_add_pd(fix3,tx);
1172 fiy3 = _mm_add_pd(fiy3,ty);
1173 fiz3 = _mm_add_pd(fiz3,tz);
1175 fjx3 = _mm_add_pd(fjx3,tx);
1176 fjy3 = _mm_add_pd(fjy3,ty);
1177 fjz3 = _mm_add_pd(fjz3,tz);
1181 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1183 /* Inner loop uses 368 flops */
1186 /* End of innermost loop */
1188 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1189 f+i_coord_offset,fshift+i_shift_offset);
1192 /* Update potential energies */
1193 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1194 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1196 /* Increment number of inner iterations */
1197 inneriter += j_index_end - j_index_start;
1199 /* Outer loop uses 26 flops */
1202 /* Increment number of outer iterations */
1205 /* Update outer/inner flops */
1207 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*368);
1210 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_sse2_double
1211 * Electrostatics interaction: ReactionField
1212 * VdW interaction: LennardJones
1213 * Geometry: Water4-Water4
1214 * Calculate force/pot: Force
1217 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_sse2_double
1218 (t_nblist * gmx_restrict nlist,
1219 rvec * gmx_restrict xx,
1220 rvec * gmx_restrict ff,
1221 t_forcerec * gmx_restrict fr,
1222 t_mdatoms * gmx_restrict mdatoms,
1223 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1224 t_nrnb * gmx_restrict nrnb)
1226 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1227 * just 0 for non-waters.
1228 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1229 * jnr indices corresponding to data put in the four positions in the SIMD register.
1231 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1232 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1234 int j_coord_offsetA,j_coord_offsetB;
1235 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1236 real rcutoff_scalar;
1237 real *shiftvec,*fshift,*x,*f;
1238 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1240 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1242 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1244 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1246 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1247 int vdwjidx0A,vdwjidx0B;
1248 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1249 int vdwjidx1A,vdwjidx1B;
1250 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1251 int vdwjidx2A,vdwjidx2B;
1252 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1253 int vdwjidx3A,vdwjidx3B;
1254 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1255 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1256 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1257 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1258 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1259 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1260 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1261 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1262 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1263 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1264 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1265 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1268 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1271 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1272 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1273 __m128d dummy_mask,cutoff_mask;
1274 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1275 __m128d one = _mm_set1_pd(1.0);
1276 __m128d two = _mm_set1_pd(2.0);
1282 jindex = nlist->jindex;
1284 shiftidx = nlist->shift;
1286 shiftvec = fr->shift_vec[0];
1287 fshift = fr->fshift[0];
1288 facel = _mm_set1_pd(fr->epsfac);
1289 charge = mdatoms->chargeA;
1290 krf = _mm_set1_pd(fr->ic->k_rf);
1291 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1292 crf = _mm_set1_pd(fr->ic->c_rf);
1293 nvdwtype = fr->ntype;
1294 vdwparam = fr->nbfp;
1295 vdwtype = mdatoms->typeA;
1297 /* Setup water-specific parameters */
1298 inr = nlist->iinr[0];
1299 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1300 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1301 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1302 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1304 jq1 = _mm_set1_pd(charge[inr+1]);
1305 jq2 = _mm_set1_pd(charge[inr+2]);
1306 jq3 = _mm_set1_pd(charge[inr+3]);
1307 vdwjidx0A = 2*vdwtype[inr+0];
1308 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1309 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1310 qq11 = _mm_mul_pd(iq1,jq1);
1311 qq12 = _mm_mul_pd(iq1,jq2);
1312 qq13 = _mm_mul_pd(iq1,jq3);
1313 qq21 = _mm_mul_pd(iq2,jq1);
1314 qq22 = _mm_mul_pd(iq2,jq2);
1315 qq23 = _mm_mul_pd(iq2,jq3);
1316 qq31 = _mm_mul_pd(iq3,jq1);
1317 qq32 = _mm_mul_pd(iq3,jq2);
1318 qq33 = _mm_mul_pd(iq3,jq3);
1320 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1321 rcutoff_scalar = fr->rcoulomb;
1322 rcutoff = _mm_set1_pd(rcutoff_scalar);
1323 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1325 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
1326 rvdw = _mm_set1_pd(fr->rvdw);
1328 /* Avoid stupid compiler warnings */
1330 j_coord_offsetA = 0;
1331 j_coord_offsetB = 0;
1336 /* Start outer loop over neighborlists */
1337 for(iidx=0; iidx<nri; iidx++)
1339 /* Load shift vector for this list */
1340 i_shift_offset = DIM*shiftidx[iidx];
1342 /* Load limits for loop over neighbors */
1343 j_index_start = jindex[iidx];
1344 j_index_end = jindex[iidx+1];
1346 /* Get outer coordinate index */
1348 i_coord_offset = DIM*inr;
1350 /* Load i particle coords and add shift vector */
1351 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1352 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1354 fix0 = _mm_setzero_pd();
1355 fiy0 = _mm_setzero_pd();
1356 fiz0 = _mm_setzero_pd();
1357 fix1 = _mm_setzero_pd();
1358 fiy1 = _mm_setzero_pd();
1359 fiz1 = _mm_setzero_pd();
1360 fix2 = _mm_setzero_pd();
1361 fiy2 = _mm_setzero_pd();
1362 fiz2 = _mm_setzero_pd();
1363 fix3 = _mm_setzero_pd();
1364 fiy3 = _mm_setzero_pd();
1365 fiz3 = _mm_setzero_pd();
1367 /* Start inner kernel loop */
1368 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1371 /* Get j neighbor index, and coordinate index */
1373 jnrB = jjnr[jidx+1];
1374 j_coord_offsetA = DIM*jnrA;
1375 j_coord_offsetB = DIM*jnrB;
1377 /* load j atom coordinates */
1378 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1379 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1380 &jy2,&jz2,&jx3,&jy3,&jz3);
1382 /* Calculate displacement vector */
1383 dx00 = _mm_sub_pd(ix0,jx0);
1384 dy00 = _mm_sub_pd(iy0,jy0);
1385 dz00 = _mm_sub_pd(iz0,jz0);
1386 dx11 = _mm_sub_pd(ix1,jx1);
1387 dy11 = _mm_sub_pd(iy1,jy1);
1388 dz11 = _mm_sub_pd(iz1,jz1);
1389 dx12 = _mm_sub_pd(ix1,jx2);
1390 dy12 = _mm_sub_pd(iy1,jy2);
1391 dz12 = _mm_sub_pd(iz1,jz2);
1392 dx13 = _mm_sub_pd(ix1,jx3);
1393 dy13 = _mm_sub_pd(iy1,jy3);
1394 dz13 = _mm_sub_pd(iz1,jz3);
1395 dx21 = _mm_sub_pd(ix2,jx1);
1396 dy21 = _mm_sub_pd(iy2,jy1);
1397 dz21 = _mm_sub_pd(iz2,jz1);
1398 dx22 = _mm_sub_pd(ix2,jx2);
1399 dy22 = _mm_sub_pd(iy2,jy2);
1400 dz22 = _mm_sub_pd(iz2,jz2);
1401 dx23 = _mm_sub_pd(ix2,jx3);
1402 dy23 = _mm_sub_pd(iy2,jy3);
1403 dz23 = _mm_sub_pd(iz2,jz3);
1404 dx31 = _mm_sub_pd(ix3,jx1);
1405 dy31 = _mm_sub_pd(iy3,jy1);
1406 dz31 = _mm_sub_pd(iz3,jz1);
1407 dx32 = _mm_sub_pd(ix3,jx2);
1408 dy32 = _mm_sub_pd(iy3,jy2);
1409 dz32 = _mm_sub_pd(iz3,jz2);
1410 dx33 = _mm_sub_pd(ix3,jx3);
1411 dy33 = _mm_sub_pd(iy3,jy3);
1412 dz33 = _mm_sub_pd(iz3,jz3);
1414 /* Calculate squared distance and things based on it */
1415 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1416 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1417 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1418 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1419 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1420 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1421 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1422 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1423 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1424 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1426 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1427 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1428 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1429 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1430 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1431 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1432 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1433 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1434 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1436 rinvsq00 = gmx_mm_inv_pd(rsq00);
1437 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1438 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1439 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1440 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1441 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1442 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1443 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1444 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1445 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1447 fjx0 = _mm_setzero_pd();
1448 fjy0 = _mm_setzero_pd();
1449 fjz0 = _mm_setzero_pd();
1450 fjx1 = _mm_setzero_pd();
1451 fjy1 = _mm_setzero_pd();
1452 fjz1 = _mm_setzero_pd();
1453 fjx2 = _mm_setzero_pd();
1454 fjy2 = _mm_setzero_pd();
1455 fjz2 = _mm_setzero_pd();
1456 fjx3 = _mm_setzero_pd();
1457 fjy3 = _mm_setzero_pd();
1458 fjz3 = _mm_setzero_pd();
1460 /**************************
1461 * CALCULATE INTERACTIONS *
1462 **************************/
1464 if (gmx_mm_any_lt(rsq00,rcutoff2))
1467 /* LENNARD-JONES DISPERSION/REPULSION */
1469 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1470 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1472 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1476 fscal = _mm_and_pd(fscal,cutoff_mask);
1478 /* Calculate temporary vectorial force */
1479 tx = _mm_mul_pd(fscal,dx00);
1480 ty = _mm_mul_pd(fscal,dy00);
1481 tz = _mm_mul_pd(fscal,dz00);
1483 /* Update vectorial force */
1484 fix0 = _mm_add_pd(fix0,tx);
1485 fiy0 = _mm_add_pd(fiy0,ty);
1486 fiz0 = _mm_add_pd(fiz0,tz);
1488 fjx0 = _mm_add_pd(fjx0,tx);
1489 fjy0 = _mm_add_pd(fjy0,ty);
1490 fjz0 = _mm_add_pd(fjz0,tz);
1494 /**************************
1495 * CALCULATE INTERACTIONS *
1496 **************************/
1498 if (gmx_mm_any_lt(rsq11,rcutoff2))
1501 /* REACTION-FIELD ELECTROSTATICS */
1502 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1504 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1508 fscal = _mm_and_pd(fscal,cutoff_mask);
1510 /* Calculate temporary vectorial force */
1511 tx = _mm_mul_pd(fscal,dx11);
1512 ty = _mm_mul_pd(fscal,dy11);
1513 tz = _mm_mul_pd(fscal,dz11);
1515 /* Update vectorial force */
1516 fix1 = _mm_add_pd(fix1,tx);
1517 fiy1 = _mm_add_pd(fiy1,ty);
1518 fiz1 = _mm_add_pd(fiz1,tz);
1520 fjx1 = _mm_add_pd(fjx1,tx);
1521 fjy1 = _mm_add_pd(fjy1,ty);
1522 fjz1 = _mm_add_pd(fjz1,tz);
1526 /**************************
1527 * CALCULATE INTERACTIONS *
1528 **************************/
1530 if (gmx_mm_any_lt(rsq12,rcutoff2))
1533 /* REACTION-FIELD ELECTROSTATICS */
1534 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1536 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1540 fscal = _mm_and_pd(fscal,cutoff_mask);
1542 /* Calculate temporary vectorial force */
1543 tx = _mm_mul_pd(fscal,dx12);
1544 ty = _mm_mul_pd(fscal,dy12);
1545 tz = _mm_mul_pd(fscal,dz12);
1547 /* Update vectorial force */
1548 fix1 = _mm_add_pd(fix1,tx);
1549 fiy1 = _mm_add_pd(fiy1,ty);
1550 fiz1 = _mm_add_pd(fiz1,tz);
1552 fjx2 = _mm_add_pd(fjx2,tx);
1553 fjy2 = _mm_add_pd(fjy2,ty);
1554 fjz2 = _mm_add_pd(fjz2,tz);
1558 /**************************
1559 * CALCULATE INTERACTIONS *
1560 **************************/
1562 if (gmx_mm_any_lt(rsq13,rcutoff2))
1565 /* REACTION-FIELD ELECTROSTATICS */
1566 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
1568 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1572 fscal = _mm_and_pd(fscal,cutoff_mask);
1574 /* Calculate temporary vectorial force */
1575 tx = _mm_mul_pd(fscal,dx13);
1576 ty = _mm_mul_pd(fscal,dy13);
1577 tz = _mm_mul_pd(fscal,dz13);
1579 /* Update vectorial force */
1580 fix1 = _mm_add_pd(fix1,tx);
1581 fiy1 = _mm_add_pd(fiy1,ty);
1582 fiz1 = _mm_add_pd(fiz1,tz);
1584 fjx3 = _mm_add_pd(fjx3,tx);
1585 fjy3 = _mm_add_pd(fjy3,ty);
1586 fjz3 = _mm_add_pd(fjz3,tz);
1590 /**************************
1591 * CALCULATE INTERACTIONS *
1592 **************************/
1594 if (gmx_mm_any_lt(rsq21,rcutoff2))
1597 /* REACTION-FIELD ELECTROSTATICS */
1598 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1600 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1604 fscal = _mm_and_pd(fscal,cutoff_mask);
1606 /* Calculate temporary vectorial force */
1607 tx = _mm_mul_pd(fscal,dx21);
1608 ty = _mm_mul_pd(fscal,dy21);
1609 tz = _mm_mul_pd(fscal,dz21);
1611 /* Update vectorial force */
1612 fix2 = _mm_add_pd(fix2,tx);
1613 fiy2 = _mm_add_pd(fiy2,ty);
1614 fiz2 = _mm_add_pd(fiz2,tz);
1616 fjx1 = _mm_add_pd(fjx1,tx);
1617 fjy1 = _mm_add_pd(fjy1,ty);
1618 fjz1 = _mm_add_pd(fjz1,tz);
1622 /**************************
1623 * CALCULATE INTERACTIONS *
1624 **************************/
1626 if (gmx_mm_any_lt(rsq22,rcutoff2))
1629 /* REACTION-FIELD ELECTROSTATICS */
1630 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1632 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1636 fscal = _mm_and_pd(fscal,cutoff_mask);
1638 /* Calculate temporary vectorial force */
1639 tx = _mm_mul_pd(fscal,dx22);
1640 ty = _mm_mul_pd(fscal,dy22);
1641 tz = _mm_mul_pd(fscal,dz22);
1643 /* Update vectorial force */
1644 fix2 = _mm_add_pd(fix2,tx);
1645 fiy2 = _mm_add_pd(fiy2,ty);
1646 fiz2 = _mm_add_pd(fiz2,tz);
1648 fjx2 = _mm_add_pd(fjx2,tx);
1649 fjy2 = _mm_add_pd(fjy2,ty);
1650 fjz2 = _mm_add_pd(fjz2,tz);
1654 /**************************
1655 * CALCULATE INTERACTIONS *
1656 **************************/
1658 if (gmx_mm_any_lt(rsq23,rcutoff2))
1661 /* REACTION-FIELD ELECTROSTATICS */
1662 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
1664 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1668 fscal = _mm_and_pd(fscal,cutoff_mask);
1670 /* Calculate temporary vectorial force */
1671 tx = _mm_mul_pd(fscal,dx23);
1672 ty = _mm_mul_pd(fscal,dy23);
1673 tz = _mm_mul_pd(fscal,dz23);
1675 /* Update vectorial force */
1676 fix2 = _mm_add_pd(fix2,tx);
1677 fiy2 = _mm_add_pd(fiy2,ty);
1678 fiz2 = _mm_add_pd(fiz2,tz);
1680 fjx3 = _mm_add_pd(fjx3,tx);
1681 fjy3 = _mm_add_pd(fjy3,ty);
1682 fjz3 = _mm_add_pd(fjz3,tz);
1686 /**************************
1687 * CALCULATE INTERACTIONS *
1688 **************************/
1690 if (gmx_mm_any_lt(rsq31,rcutoff2))
1693 /* REACTION-FIELD ELECTROSTATICS */
1694 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
1696 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1700 fscal = _mm_and_pd(fscal,cutoff_mask);
1702 /* Calculate temporary vectorial force */
1703 tx = _mm_mul_pd(fscal,dx31);
1704 ty = _mm_mul_pd(fscal,dy31);
1705 tz = _mm_mul_pd(fscal,dz31);
1707 /* Update vectorial force */
1708 fix3 = _mm_add_pd(fix3,tx);
1709 fiy3 = _mm_add_pd(fiy3,ty);
1710 fiz3 = _mm_add_pd(fiz3,tz);
1712 fjx1 = _mm_add_pd(fjx1,tx);
1713 fjy1 = _mm_add_pd(fjy1,ty);
1714 fjz1 = _mm_add_pd(fjz1,tz);
1718 /**************************
1719 * CALCULATE INTERACTIONS *
1720 **************************/
1722 if (gmx_mm_any_lt(rsq32,rcutoff2))
1725 /* REACTION-FIELD ELECTROSTATICS */
1726 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
1728 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1732 fscal = _mm_and_pd(fscal,cutoff_mask);
1734 /* Calculate temporary vectorial force */
1735 tx = _mm_mul_pd(fscal,dx32);
1736 ty = _mm_mul_pd(fscal,dy32);
1737 tz = _mm_mul_pd(fscal,dz32);
1739 /* Update vectorial force */
1740 fix3 = _mm_add_pd(fix3,tx);
1741 fiy3 = _mm_add_pd(fiy3,ty);
1742 fiz3 = _mm_add_pd(fiz3,tz);
1744 fjx2 = _mm_add_pd(fjx2,tx);
1745 fjy2 = _mm_add_pd(fjy2,ty);
1746 fjz2 = _mm_add_pd(fjz2,tz);
1750 /**************************
1751 * CALCULATE INTERACTIONS *
1752 **************************/
1754 if (gmx_mm_any_lt(rsq33,rcutoff2))
1757 /* REACTION-FIELD ELECTROSTATICS */
1758 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
1760 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1764 fscal = _mm_and_pd(fscal,cutoff_mask);
1766 /* Calculate temporary vectorial force */
1767 tx = _mm_mul_pd(fscal,dx33);
1768 ty = _mm_mul_pd(fscal,dy33);
1769 tz = _mm_mul_pd(fscal,dz33);
1771 /* Update vectorial force */
1772 fix3 = _mm_add_pd(fix3,tx);
1773 fiy3 = _mm_add_pd(fiy3,ty);
1774 fiz3 = _mm_add_pd(fiz3,tz);
1776 fjx3 = _mm_add_pd(fjx3,tx);
1777 fjy3 = _mm_add_pd(fjy3,ty);
1778 fjz3 = _mm_add_pd(fjz3,tz);
1782 gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1784 /* Inner loop uses 303 flops */
1787 if(jidx<j_index_end)
1791 j_coord_offsetA = DIM*jnrA;
1793 /* load j atom coordinates */
1794 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1795 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1796 &jy2,&jz2,&jx3,&jy3,&jz3);
1798 /* Calculate displacement vector */
1799 dx00 = _mm_sub_pd(ix0,jx0);
1800 dy00 = _mm_sub_pd(iy0,jy0);
1801 dz00 = _mm_sub_pd(iz0,jz0);
1802 dx11 = _mm_sub_pd(ix1,jx1);
1803 dy11 = _mm_sub_pd(iy1,jy1);
1804 dz11 = _mm_sub_pd(iz1,jz1);
1805 dx12 = _mm_sub_pd(ix1,jx2);
1806 dy12 = _mm_sub_pd(iy1,jy2);
1807 dz12 = _mm_sub_pd(iz1,jz2);
1808 dx13 = _mm_sub_pd(ix1,jx3);
1809 dy13 = _mm_sub_pd(iy1,jy3);
1810 dz13 = _mm_sub_pd(iz1,jz3);
1811 dx21 = _mm_sub_pd(ix2,jx1);
1812 dy21 = _mm_sub_pd(iy2,jy1);
1813 dz21 = _mm_sub_pd(iz2,jz1);
1814 dx22 = _mm_sub_pd(ix2,jx2);
1815 dy22 = _mm_sub_pd(iy2,jy2);
1816 dz22 = _mm_sub_pd(iz2,jz2);
1817 dx23 = _mm_sub_pd(ix2,jx3);
1818 dy23 = _mm_sub_pd(iy2,jy3);
1819 dz23 = _mm_sub_pd(iz2,jz3);
1820 dx31 = _mm_sub_pd(ix3,jx1);
1821 dy31 = _mm_sub_pd(iy3,jy1);
1822 dz31 = _mm_sub_pd(iz3,jz1);
1823 dx32 = _mm_sub_pd(ix3,jx2);
1824 dy32 = _mm_sub_pd(iy3,jy2);
1825 dz32 = _mm_sub_pd(iz3,jz2);
1826 dx33 = _mm_sub_pd(ix3,jx3);
1827 dy33 = _mm_sub_pd(iy3,jy3);
1828 dz33 = _mm_sub_pd(iz3,jz3);
1830 /* Calculate squared distance and things based on it */
1831 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1832 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1833 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1834 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1835 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1836 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1837 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1838 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1839 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1840 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1842 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1843 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1844 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1845 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1846 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1847 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1848 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1849 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1850 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1852 rinvsq00 = gmx_mm_inv_pd(rsq00);
1853 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1854 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1855 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1856 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1857 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1858 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1859 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1860 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1861 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1863 fjx0 = _mm_setzero_pd();
1864 fjy0 = _mm_setzero_pd();
1865 fjz0 = _mm_setzero_pd();
1866 fjx1 = _mm_setzero_pd();
1867 fjy1 = _mm_setzero_pd();
1868 fjz1 = _mm_setzero_pd();
1869 fjx2 = _mm_setzero_pd();
1870 fjy2 = _mm_setzero_pd();
1871 fjz2 = _mm_setzero_pd();
1872 fjx3 = _mm_setzero_pd();
1873 fjy3 = _mm_setzero_pd();
1874 fjz3 = _mm_setzero_pd();
1876 /**************************
1877 * CALCULATE INTERACTIONS *
1878 **************************/
1880 if (gmx_mm_any_lt(rsq00,rcutoff2))
1883 /* LENNARD-JONES DISPERSION/REPULSION */
1885 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1886 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1888 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1892 fscal = _mm_and_pd(fscal,cutoff_mask);
1894 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1896 /* Calculate temporary vectorial force */
1897 tx = _mm_mul_pd(fscal,dx00);
1898 ty = _mm_mul_pd(fscal,dy00);
1899 tz = _mm_mul_pd(fscal,dz00);
1901 /* Update vectorial force */
1902 fix0 = _mm_add_pd(fix0,tx);
1903 fiy0 = _mm_add_pd(fiy0,ty);
1904 fiz0 = _mm_add_pd(fiz0,tz);
1906 fjx0 = _mm_add_pd(fjx0,tx);
1907 fjy0 = _mm_add_pd(fjy0,ty);
1908 fjz0 = _mm_add_pd(fjz0,tz);
1912 /**************************
1913 * CALCULATE INTERACTIONS *
1914 **************************/
1916 if (gmx_mm_any_lt(rsq11,rcutoff2))
1919 /* REACTION-FIELD ELECTROSTATICS */
1920 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1922 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1926 fscal = _mm_and_pd(fscal,cutoff_mask);
1928 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1930 /* Calculate temporary vectorial force */
1931 tx = _mm_mul_pd(fscal,dx11);
1932 ty = _mm_mul_pd(fscal,dy11);
1933 tz = _mm_mul_pd(fscal,dz11);
1935 /* Update vectorial force */
1936 fix1 = _mm_add_pd(fix1,tx);
1937 fiy1 = _mm_add_pd(fiy1,ty);
1938 fiz1 = _mm_add_pd(fiz1,tz);
1940 fjx1 = _mm_add_pd(fjx1,tx);
1941 fjy1 = _mm_add_pd(fjy1,ty);
1942 fjz1 = _mm_add_pd(fjz1,tz);
1946 /**************************
1947 * CALCULATE INTERACTIONS *
1948 **************************/
1950 if (gmx_mm_any_lt(rsq12,rcutoff2))
1953 /* REACTION-FIELD ELECTROSTATICS */
1954 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1956 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1960 fscal = _mm_and_pd(fscal,cutoff_mask);
1962 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1964 /* Calculate temporary vectorial force */
1965 tx = _mm_mul_pd(fscal,dx12);
1966 ty = _mm_mul_pd(fscal,dy12);
1967 tz = _mm_mul_pd(fscal,dz12);
1969 /* Update vectorial force */
1970 fix1 = _mm_add_pd(fix1,tx);
1971 fiy1 = _mm_add_pd(fiy1,ty);
1972 fiz1 = _mm_add_pd(fiz1,tz);
1974 fjx2 = _mm_add_pd(fjx2,tx);
1975 fjy2 = _mm_add_pd(fjy2,ty);
1976 fjz2 = _mm_add_pd(fjz2,tz);
1980 /**************************
1981 * CALCULATE INTERACTIONS *
1982 **************************/
1984 if (gmx_mm_any_lt(rsq13,rcutoff2))
1987 /* REACTION-FIELD ELECTROSTATICS */
1988 felec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_mul_pd(rinv13,rinvsq13),krf2));
1990 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1994 fscal = _mm_and_pd(fscal,cutoff_mask);
1996 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1998 /* Calculate temporary vectorial force */
1999 tx = _mm_mul_pd(fscal,dx13);
2000 ty = _mm_mul_pd(fscal,dy13);
2001 tz = _mm_mul_pd(fscal,dz13);
2003 /* Update vectorial force */
2004 fix1 = _mm_add_pd(fix1,tx);
2005 fiy1 = _mm_add_pd(fiy1,ty);
2006 fiz1 = _mm_add_pd(fiz1,tz);
2008 fjx3 = _mm_add_pd(fjx3,tx);
2009 fjy3 = _mm_add_pd(fjy3,ty);
2010 fjz3 = _mm_add_pd(fjz3,tz);
2014 /**************************
2015 * CALCULATE INTERACTIONS *
2016 **************************/
2018 if (gmx_mm_any_lt(rsq21,rcutoff2))
2021 /* REACTION-FIELD ELECTROSTATICS */
2022 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
2024 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
2028 fscal = _mm_and_pd(fscal,cutoff_mask);
2030 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2032 /* Calculate temporary vectorial force */
2033 tx = _mm_mul_pd(fscal,dx21);
2034 ty = _mm_mul_pd(fscal,dy21);
2035 tz = _mm_mul_pd(fscal,dz21);
2037 /* Update vectorial force */
2038 fix2 = _mm_add_pd(fix2,tx);
2039 fiy2 = _mm_add_pd(fiy2,ty);
2040 fiz2 = _mm_add_pd(fiz2,tz);
2042 fjx1 = _mm_add_pd(fjx1,tx);
2043 fjy1 = _mm_add_pd(fjy1,ty);
2044 fjz1 = _mm_add_pd(fjz1,tz);
2048 /**************************
2049 * CALCULATE INTERACTIONS *
2050 **************************/
2052 if (gmx_mm_any_lt(rsq22,rcutoff2))
2055 /* REACTION-FIELD ELECTROSTATICS */
2056 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
2058 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
2062 fscal = _mm_and_pd(fscal,cutoff_mask);
2064 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2066 /* Calculate temporary vectorial force */
2067 tx = _mm_mul_pd(fscal,dx22);
2068 ty = _mm_mul_pd(fscal,dy22);
2069 tz = _mm_mul_pd(fscal,dz22);
2071 /* Update vectorial force */
2072 fix2 = _mm_add_pd(fix2,tx);
2073 fiy2 = _mm_add_pd(fiy2,ty);
2074 fiz2 = _mm_add_pd(fiz2,tz);
2076 fjx2 = _mm_add_pd(fjx2,tx);
2077 fjy2 = _mm_add_pd(fjy2,ty);
2078 fjz2 = _mm_add_pd(fjz2,tz);
2082 /**************************
2083 * CALCULATE INTERACTIONS *
2084 **************************/
2086 if (gmx_mm_any_lt(rsq23,rcutoff2))
2089 /* REACTION-FIELD ELECTROSTATICS */
2090 felec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_mul_pd(rinv23,rinvsq23),krf2));
2092 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
2096 fscal = _mm_and_pd(fscal,cutoff_mask);
2098 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2100 /* Calculate temporary vectorial force */
2101 tx = _mm_mul_pd(fscal,dx23);
2102 ty = _mm_mul_pd(fscal,dy23);
2103 tz = _mm_mul_pd(fscal,dz23);
2105 /* Update vectorial force */
2106 fix2 = _mm_add_pd(fix2,tx);
2107 fiy2 = _mm_add_pd(fiy2,ty);
2108 fiz2 = _mm_add_pd(fiz2,tz);
2110 fjx3 = _mm_add_pd(fjx3,tx);
2111 fjy3 = _mm_add_pd(fjy3,ty);
2112 fjz3 = _mm_add_pd(fjz3,tz);
2116 /**************************
2117 * CALCULATE INTERACTIONS *
2118 **************************/
2120 if (gmx_mm_any_lt(rsq31,rcutoff2))
2123 /* REACTION-FIELD ELECTROSTATICS */
2124 felec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_mul_pd(rinv31,rinvsq31),krf2));
2126 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
2130 fscal = _mm_and_pd(fscal,cutoff_mask);
2132 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2134 /* Calculate temporary vectorial force */
2135 tx = _mm_mul_pd(fscal,dx31);
2136 ty = _mm_mul_pd(fscal,dy31);
2137 tz = _mm_mul_pd(fscal,dz31);
2139 /* Update vectorial force */
2140 fix3 = _mm_add_pd(fix3,tx);
2141 fiy3 = _mm_add_pd(fiy3,ty);
2142 fiz3 = _mm_add_pd(fiz3,tz);
2144 fjx1 = _mm_add_pd(fjx1,tx);
2145 fjy1 = _mm_add_pd(fjy1,ty);
2146 fjz1 = _mm_add_pd(fjz1,tz);
2150 /**************************
2151 * CALCULATE INTERACTIONS *
2152 **************************/
2154 if (gmx_mm_any_lt(rsq32,rcutoff2))
2157 /* REACTION-FIELD ELECTROSTATICS */
2158 felec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_mul_pd(rinv32,rinvsq32),krf2));
2160 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
2164 fscal = _mm_and_pd(fscal,cutoff_mask);
2166 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2168 /* Calculate temporary vectorial force */
2169 tx = _mm_mul_pd(fscal,dx32);
2170 ty = _mm_mul_pd(fscal,dy32);
2171 tz = _mm_mul_pd(fscal,dz32);
2173 /* Update vectorial force */
2174 fix3 = _mm_add_pd(fix3,tx);
2175 fiy3 = _mm_add_pd(fiy3,ty);
2176 fiz3 = _mm_add_pd(fiz3,tz);
2178 fjx2 = _mm_add_pd(fjx2,tx);
2179 fjy2 = _mm_add_pd(fjy2,ty);
2180 fjz2 = _mm_add_pd(fjz2,tz);
2184 /**************************
2185 * CALCULATE INTERACTIONS *
2186 **************************/
2188 if (gmx_mm_any_lt(rsq33,rcutoff2))
2191 /* REACTION-FIELD ELECTROSTATICS */
2192 felec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_mul_pd(rinv33,rinvsq33),krf2));
2194 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
2198 fscal = _mm_and_pd(fscal,cutoff_mask);
2200 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2202 /* Calculate temporary vectorial force */
2203 tx = _mm_mul_pd(fscal,dx33);
2204 ty = _mm_mul_pd(fscal,dy33);
2205 tz = _mm_mul_pd(fscal,dz33);
2207 /* Update vectorial force */
2208 fix3 = _mm_add_pd(fix3,tx);
2209 fiy3 = _mm_add_pd(fiy3,ty);
2210 fiz3 = _mm_add_pd(fiz3,tz);
2212 fjx3 = _mm_add_pd(fjx3,tx);
2213 fjy3 = _mm_add_pd(fjy3,ty);
2214 fjz3 = _mm_add_pd(fjz3,tz);
2218 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2220 /* Inner loop uses 303 flops */
2223 /* End of innermost loop */
2225 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2226 f+i_coord_offset,fshift+i_shift_offset);
2228 /* Increment number of inner iterations */
2229 inneriter += j_index_end - j_index_start;
2231 /* Outer loop uses 24 flops */
2234 /* Increment number of outer iterations */
2237 /* Update outer/inner flops */
2239 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*303);