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36 * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_sse4_1_double.h"
48 #include "kernelutil_x86_sse4_1_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1_VF_sse4_1_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LennardJones
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1_VF_sse4_1_double
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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
86 int vdwjidx0A,vdwjidx0B;
87 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
89 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
90 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
91 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
94 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
97 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
98 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
100 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
102 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
103 real rswitch_scalar,d_scalar;
104 __m128d dummy_mask,cutoff_mask;
105 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
106 __m128d one = _mm_set1_pd(1.0);
107 __m128d two = _mm_set1_pd(2.0);
113 jindex = nlist->jindex;
115 shiftidx = nlist->shift;
117 shiftvec = fr->shift_vec[0];
118 fshift = fr->fshift[0];
119 facel = _mm_set1_pd(fr->epsfac);
120 charge = mdatoms->chargeA;
121 nvdwtype = fr->ntype;
123 vdwtype = mdatoms->typeA;
125 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
126 ewtab = fr->ic->tabq_coul_FDV0;
127 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
128 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
130 /* Setup water-specific parameters */
131 inr = nlist->iinr[0];
132 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
133 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
134 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
135 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
137 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
138 rcutoff_scalar = fr->rcoulomb;
139 rcutoff = _mm_set1_pd(rcutoff_scalar);
140 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
142 rswitch_scalar = fr->rcoulomb_switch;
143 rswitch = _mm_set1_pd(rswitch_scalar);
144 /* Setup switch parameters */
145 d_scalar = rcutoff_scalar-rswitch_scalar;
146 d = _mm_set1_pd(d_scalar);
147 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
148 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
149 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
150 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
151 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
152 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
154 /* Avoid stupid compiler warnings */
162 /* Start outer loop over neighborlists */
163 for(iidx=0; iidx<nri; iidx++)
165 /* Load shift vector for this list */
166 i_shift_offset = DIM*shiftidx[iidx];
168 /* Load limits for loop over neighbors */
169 j_index_start = jindex[iidx];
170 j_index_end = jindex[iidx+1];
172 /* Get outer coordinate index */
174 i_coord_offset = DIM*inr;
176 /* Load i particle coords and add shift vector */
177 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
178 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
180 fix0 = _mm_setzero_pd();
181 fiy0 = _mm_setzero_pd();
182 fiz0 = _mm_setzero_pd();
183 fix1 = _mm_setzero_pd();
184 fiy1 = _mm_setzero_pd();
185 fiz1 = _mm_setzero_pd();
186 fix2 = _mm_setzero_pd();
187 fiy2 = _mm_setzero_pd();
188 fiz2 = _mm_setzero_pd();
190 /* Reset potential sums */
191 velecsum = _mm_setzero_pd();
192 vvdwsum = _mm_setzero_pd();
194 /* Start inner kernel loop */
195 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
198 /* Get j neighbor index, and coordinate index */
201 j_coord_offsetA = DIM*jnrA;
202 j_coord_offsetB = DIM*jnrB;
204 /* load j atom coordinates */
205 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
208 /* Calculate displacement vector */
209 dx00 = _mm_sub_pd(ix0,jx0);
210 dy00 = _mm_sub_pd(iy0,jy0);
211 dz00 = _mm_sub_pd(iz0,jz0);
212 dx10 = _mm_sub_pd(ix1,jx0);
213 dy10 = _mm_sub_pd(iy1,jy0);
214 dz10 = _mm_sub_pd(iz1,jz0);
215 dx20 = _mm_sub_pd(ix2,jx0);
216 dy20 = _mm_sub_pd(iy2,jy0);
217 dz20 = _mm_sub_pd(iz2,jz0);
219 /* Calculate squared distance and things based on it */
220 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
221 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
222 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
224 rinv00 = gmx_mm_invsqrt_pd(rsq00);
225 rinv10 = gmx_mm_invsqrt_pd(rsq10);
226 rinv20 = gmx_mm_invsqrt_pd(rsq20);
228 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
229 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
230 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
232 /* Load parameters for j particles */
233 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
234 vdwjidx0A = 2*vdwtype[jnrA+0];
235 vdwjidx0B = 2*vdwtype[jnrB+0];
237 fjx0 = _mm_setzero_pd();
238 fjy0 = _mm_setzero_pd();
239 fjz0 = _mm_setzero_pd();
241 /**************************
242 * CALCULATE INTERACTIONS *
243 **************************/
245 if (gmx_mm_any_lt(rsq00,rcutoff2))
248 r00 = _mm_mul_pd(rsq00,rinv00);
250 /* Compute parameters for interactions between i and j atoms */
251 qq00 = _mm_mul_pd(iq0,jq0);
252 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
253 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
255 /* EWALD ELECTROSTATICS */
257 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
258 ewrt = _mm_mul_pd(r00,ewtabscale);
259 ewitab = _mm_cvttpd_epi32(ewrt);
260 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
261 ewitab = _mm_slli_epi32(ewitab,2);
262 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
263 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
264 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
265 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
266 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
267 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
268 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
269 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
270 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
271 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
273 /* LENNARD-JONES DISPERSION/REPULSION */
275 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
276 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
277 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
278 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
279 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
281 d = _mm_sub_pd(r00,rswitch);
282 d = _mm_max_pd(d,_mm_setzero_pd());
283 d2 = _mm_mul_pd(d,d);
284 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
286 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
288 /* Evaluate switch function */
289 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
290 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
291 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
292 velec = _mm_mul_pd(velec,sw);
293 vvdw = _mm_mul_pd(vvdw,sw);
294 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
296 /* Update potential sum for this i atom from the interaction with this j atom. */
297 velec = _mm_and_pd(velec,cutoff_mask);
298 velecsum = _mm_add_pd(velecsum,velec);
299 vvdw = _mm_and_pd(vvdw,cutoff_mask);
300 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
302 fscal = _mm_add_pd(felec,fvdw);
304 fscal = _mm_and_pd(fscal,cutoff_mask);
306 /* Calculate temporary vectorial force */
307 tx = _mm_mul_pd(fscal,dx00);
308 ty = _mm_mul_pd(fscal,dy00);
309 tz = _mm_mul_pd(fscal,dz00);
311 /* Update vectorial force */
312 fix0 = _mm_add_pd(fix0,tx);
313 fiy0 = _mm_add_pd(fiy0,ty);
314 fiz0 = _mm_add_pd(fiz0,tz);
316 fjx0 = _mm_add_pd(fjx0,tx);
317 fjy0 = _mm_add_pd(fjy0,ty);
318 fjz0 = _mm_add_pd(fjz0,tz);
322 /**************************
323 * CALCULATE INTERACTIONS *
324 **************************/
326 if (gmx_mm_any_lt(rsq10,rcutoff2))
329 r10 = _mm_mul_pd(rsq10,rinv10);
331 /* Compute parameters for interactions between i and j atoms */
332 qq10 = _mm_mul_pd(iq1,jq0);
334 /* EWALD ELECTROSTATICS */
336 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
337 ewrt = _mm_mul_pd(r10,ewtabscale);
338 ewitab = _mm_cvttpd_epi32(ewrt);
339 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
340 ewitab = _mm_slli_epi32(ewitab,2);
341 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
342 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
343 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
344 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
345 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
346 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
347 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
348 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
349 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
350 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
352 d = _mm_sub_pd(r10,rswitch);
353 d = _mm_max_pd(d,_mm_setzero_pd());
354 d2 = _mm_mul_pd(d,d);
355 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
357 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
359 /* Evaluate switch function */
360 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
361 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
362 velec = _mm_mul_pd(velec,sw);
363 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
365 /* Update potential sum for this i atom from the interaction with this j atom. */
366 velec = _mm_and_pd(velec,cutoff_mask);
367 velecsum = _mm_add_pd(velecsum,velec);
371 fscal = _mm_and_pd(fscal,cutoff_mask);
373 /* Calculate temporary vectorial force */
374 tx = _mm_mul_pd(fscal,dx10);
375 ty = _mm_mul_pd(fscal,dy10);
376 tz = _mm_mul_pd(fscal,dz10);
378 /* Update vectorial force */
379 fix1 = _mm_add_pd(fix1,tx);
380 fiy1 = _mm_add_pd(fiy1,ty);
381 fiz1 = _mm_add_pd(fiz1,tz);
383 fjx0 = _mm_add_pd(fjx0,tx);
384 fjy0 = _mm_add_pd(fjy0,ty);
385 fjz0 = _mm_add_pd(fjz0,tz);
389 /**************************
390 * CALCULATE INTERACTIONS *
391 **************************/
393 if (gmx_mm_any_lt(rsq20,rcutoff2))
396 r20 = _mm_mul_pd(rsq20,rinv20);
398 /* Compute parameters for interactions between i and j atoms */
399 qq20 = _mm_mul_pd(iq2,jq0);
401 /* EWALD ELECTROSTATICS */
403 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
404 ewrt = _mm_mul_pd(r20,ewtabscale);
405 ewitab = _mm_cvttpd_epi32(ewrt);
406 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
407 ewitab = _mm_slli_epi32(ewitab,2);
408 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
409 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
410 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
411 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
412 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
413 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
414 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
415 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
416 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
417 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
419 d = _mm_sub_pd(r20,rswitch);
420 d = _mm_max_pd(d,_mm_setzero_pd());
421 d2 = _mm_mul_pd(d,d);
422 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
424 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
426 /* Evaluate switch function */
427 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
428 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
429 velec = _mm_mul_pd(velec,sw);
430 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
432 /* Update potential sum for this i atom from the interaction with this j atom. */
433 velec = _mm_and_pd(velec,cutoff_mask);
434 velecsum = _mm_add_pd(velecsum,velec);
438 fscal = _mm_and_pd(fscal,cutoff_mask);
440 /* Calculate temporary vectorial force */
441 tx = _mm_mul_pd(fscal,dx20);
442 ty = _mm_mul_pd(fscal,dy20);
443 tz = _mm_mul_pd(fscal,dz20);
445 /* Update vectorial force */
446 fix2 = _mm_add_pd(fix2,tx);
447 fiy2 = _mm_add_pd(fiy2,ty);
448 fiz2 = _mm_add_pd(fiz2,tz);
450 fjx0 = _mm_add_pd(fjx0,tx);
451 fjy0 = _mm_add_pd(fjy0,ty);
452 fjz0 = _mm_add_pd(fjz0,tz);
456 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
458 /* Inner loop uses 216 flops */
465 j_coord_offsetA = DIM*jnrA;
467 /* load j atom coordinates */
468 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
471 /* Calculate displacement vector */
472 dx00 = _mm_sub_pd(ix0,jx0);
473 dy00 = _mm_sub_pd(iy0,jy0);
474 dz00 = _mm_sub_pd(iz0,jz0);
475 dx10 = _mm_sub_pd(ix1,jx0);
476 dy10 = _mm_sub_pd(iy1,jy0);
477 dz10 = _mm_sub_pd(iz1,jz0);
478 dx20 = _mm_sub_pd(ix2,jx0);
479 dy20 = _mm_sub_pd(iy2,jy0);
480 dz20 = _mm_sub_pd(iz2,jz0);
482 /* Calculate squared distance and things based on it */
483 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
484 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
485 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
487 rinv00 = gmx_mm_invsqrt_pd(rsq00);
488 rinv10 = gmx_mm_invsqrt_pd(rsq10);
489 rinv20 = gmx_mm_invsqrt_pd(rsq20);
491 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
492 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
493 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
495 /* Load parameters for j particles */
496 jq0 = _mm_load_sd(charge+jnrA+0);
497 vdwjidx0A = 2*vdwtype[jnrA+0];
499 fjx0 = _mm_setzero_pd();
500 fjy0 = _mm_setzero_pd();
501 fjz0 = _mm_setzero_pd();
503 /**************************
504 * CALCULATE INTERACTIONS *
505 **************************/
507 if (gmx_mm_any_lt(rsq00,rcutoff2))
510 r00 = _mm_mul_pd(rsq00,rinv00);
512 /* Compute parameters for interactions between i and j atoms */
513 qq00 = _mm_mul_pd(iq0,jq0);
514 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
516 /* EWALD ELECTROSTATICS */
518 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
519 ewrt = _mm_mul_pd(r00,ewtabscale);
520 ewitab = _mm_cvttpd_epi32(ewrt);
521 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
522 ewitab = _mm_slli_epi32(ewitab,2);
523 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
524 ewtabD = _mm_setzero_pd();
525 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
526 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
527 ewtabFn = _mm_setzero_pd();
528 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
529 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
530 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
531 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
532 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
534 /* LENNARD-JONES DISPERSION/REPULSION */
536 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
537 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
538 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
539 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
540 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
542 d = _mm_sub_pd(r00,rswitch);
543 d = _mm_max_pd(d,_mm_setzero_pd());
544 d2 = _mm_mul_pd(d,d);
545 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
547 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
549 /* Evaluate switch function */
550 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
551 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
552 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
553 velec = _mm_mul_pd(velec,sw);
554 vvdw = _mm_mul_pd(vvdw,sw);
555 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
557 /* Update potential sum for this i atom from the interaction with this j atom. */
558 velec = _mm_and_pd(velec,cutoff_mask);
559 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
560 velecsum = _mm_add_pd(velecsum,velec);
561 vvdw = _mm_and_pd(vvdw,cutoff_mask);
562 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
563 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
565 fscal = _mm_add_pd(felec,fvdw);
567 fscal = _mm_and_pd(fscal,cutoff_mask);
569 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
571 /* Calculate temporary vectorial force */
572 tx = _mm_mul_pd(fscal,dx00);
573 ty = _mm_mul_pd(fscal,dy00);
574 tz = _mm_mul_pd(fscal,dz00);
576 /* Update vectorial force */
577 fix0 = _mm_add_pd(fix0,tx);
578 fiy0 = _mm_add_pd(fiy0,ty);
579 fiz0 = _mm_add_pd(fiz0,tz);
581 fjx0 = _mm_add_pd(fjx0,tx);
582 fjy0 = _mm_add_pd(fjy0,ty);
583 fjz0 = _mm_add_pd(fjz0,tz);
587 /**************************
588 * CALCULATE INTERACTIONS *
589 **************************/
591 if (gmx_mm_any_lt(rsq10,rcutoff2))
594 r10 = _mm_mul_pd(rsq10,rinv10);
596 /* Compute parameters for interactions between i and j atoms */
597 qq10 = _mm_mul_pd(iq1,jq0);
599 /* EWALD ELECTROSTATICS */
601 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
602 ewrt = _mm_mul_pd(r10,ewtabscale);
603 ewitab = _mm_cvttpd_epi32(ewrt);
604 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
605 ewitab = _mm_slli_epi32(ewitab,2);
606 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
607 ewtabD = _mm_setzero_pd();
608 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
609 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
610 ewtabFn = _mm_setzero_pd();
611 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
612 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
613 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
614 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
615 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
617 d = _mm_sub_pd(r10,rswitch);
618 d = _mm_max_pd(d,_mm_setzero_pd());
619 d2 = _mm_mul_pd(d,d);
620 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
622 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
624 /* Evaluate switch function */
625 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
626 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
627 velec = _mm_mul_pd(velec,sw);
628 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
630 /* Update potential sum for this i atom from the interaction with this j atom. */
631 velec = _mm_and_pd(velec,cutoff_mask);
632 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
633 velecsum = _mm_add_pd(velecsum,velec);
637 fscal = _mm_and_pd(fscal,cutoff_mask);
639 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
641 /* Calculate temporary vectorial force */
642 tx = _mm_mul_pd(fscal,dx10);
643 ty = _mm_mul_pd(fscal,dy10);
644 tz = _mm_mul_pd(fscal,dz10);
646 /* Update vectorial force */
647 fix1 = _mm_add_pd(fix1,tx);
648 fiy1 = _mm_add_pd(fiy1,ty);
649 fiz1 = _mm_add_pd(fiz1,tz);
651 fjx0 = _mm_add_pd(fjx0,tx);
652 fjy0 = _mm_add_pd(fjy0,ty);
653 fjz0 = _mm_add_pd(fjz0,tz);
657 /**************************
658 * CALCULATE INTERACTIONS *
659 **************************/
661 if (gmx_mm_any_lt(rsq20,rcutoff2))
664 r20 = _mm_mul_pd(rsq20,rinv20);
666 /* Compute parameters for interactions between i and j atoms */
667 qq20 = _mm_mul_pd(iq2,jq0);
669 /* EWALD ELECTROSTATICS */
671 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
672 ewrt = _mm_mul_pd(r20,ewtabscale);
673 ewitab = _mm_cvttpd_epi32(ewrt);
674 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
675 ewitab = _mm_slli_epi32(ewitab,2);
676 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
677 ewtabD = _mm_setzero_pd();
678 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
679 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
680 ewtabFn = _mm_setzero_pd();
681 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
682 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
683 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
684 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
685 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
687 d = _mm_sub_pd(r20,rswitch);
688 d = _mm_max_pd(d,_mm_setzero_pd());
689 d2 = _mm_mul_pd(d,d);
690 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
692 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
694 /* Evaluate switch function */
695 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
696 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
697 velec = _mm_mul_pd(velec,sw);
698 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
700 /* Update potential sum for this i atom from the interaction with this j atom. */
701 velec = _mm_and_pd(velec,cutoff_mask);
702 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
703 velecsum = _mm_add_pd(velecsum,velec);
707 fscal = _mm_and_pd(fscal,cutoff_mask);
709 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
711 /* Calculate temporary vectorial force */
712 tx = _mm_mul_pd(fscal,dx20);
713 ty = _mm_mul_pd(fscal,dy20);
714 tz = _mm_mul_pd(fscal,dz20);
716 /* Update vectorial force */
717 fix2 = _mm_add_pd(fix2,tx);
718 fiy2 = _mm_add_pd(fiy2,ty);
719 fiz2 = _mm_add_pd(fiz2,tz);
721 fjx0 = _mm_add_pd(fjx0,tx);
722 fjy0 = _mm_add_pd(fjy0,ty);
723 fjz0 = _mm_add_pd(fjz0,tz);
727 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
729 /* Inner loop uses 216 flops */
732 /* End of innermost loop */
734 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
735 f+i_coord_offset,fshift+i_shift_offset);
738 /* Update potential energies */
739 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
740 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
742 /* Increment number of inner iterations */
743 inneriter += j_index_end - j_index_start;
745 /* Outer loop uses 20 flops */
748 /* Increment number of outer iterations */
751 /* Update outer/inner flops */
753 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*216);
756 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1_F_sse4_1_double
757 * Electrostatics interaction: Ewald
758 * VdW interaction: LennardJones
759 * Geometry: Water3-Particle
760 * Calculate force/pot: Force
763 nb_kernel_ElecEwSw_VdwLJSw_GeomW3P1_F_sse4_1_double
764 (t_nblist * gmx_restrict nlist,
765 rvec * gmx_restrict xx,
766 rvec * gmx_restrict ff,
767 t_forcerec * gmx_restrict fr,
768 t_mdatoms * gmx_restrict mdatoms,
769 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
770 t_nrnb * gmx_restrict nrnb)
772 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
773 * just 0 for non-waters.
774 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
775 * jnr indices corresponding to data put in the four positions in the SIMD register.
777 int i_shift_offset,i_coord_offset,outeriter,inneriter;
778 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
780 int j_coord_offsetA,j_coord_offsetB;
781 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
783 real *shiftvec,*fshift,*x,*f;
784 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
786 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
788 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
790 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
791 int vdwjidx0A,vdwjidx0B;
792 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
793 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
794 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
795 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
796 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
799 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
802 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
803 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
805 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
807 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
808 real rswitch_scalar,d_scalar;
809 __m128d dummy_mask,cutoff_mask;
810 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
811 __m128d one = _mm_set1_pd(1.0);
812 __m128d two = _mm_set1_pd(2.0);
818 jindex = nlist->jindex;
820 shiftidx = nlist->shift;
822 shiftvec = fr->shift_vec[0];
823 fshift = fr->fshift[0];
824 facel = _mm_set1_pd(fr->epsfac);
825 charge = mdatoms->chargeA;
826 nvdwtype = fr->ntype;
828 vdwtype = mdatoms->typeA;
830 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
831 ewtab = fr->ic->tabq_coul_FDV0;
832 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
833 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
835 /* Setup water-specific parameters */
836 inr = nlist->iinr[0];
837 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
838 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
839 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
840 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
842 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
843 rcutoff_scalar = fr->rcoulomb;
844 rcutoff = _mm_set1_pd(rcutoff_scalar);
845 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
847 rswitch_scalar = fr->rcoulomb_switch;
848 rswitch = _mm_set1_pd(rswitch_scalar);
849 /* Setup switch parameters */
850 d_scalar = rcutoff_scalar-rswitch_scalar;
851 d = _mm_set1_pd(d_scalar);
852 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
853 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
854 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
855 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
856 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
857 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
859 /* Avoid stupid compiler warnings */
867 /* Start outer loop over neighborlists */
868 for(iidx=0; iidx<nri; iidx++)
870 /* Load shift vector for this list */
871 i_shift_offset = DIM*shiftidx[iidx];
873 /* Load limits for loop over neighbors */
874 j_index_start = jindex[iidx];
875 j_index_end = jindex[iidx+1];
877 /* Get outer coordinate index */
879 i_coord_offset = DIM*inr;
881 /* Load i particle coords and add shift vector */
882 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
883 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
885 fix0 = _mm_setzero_pd();
886 fiy0 = _mm_setzero_pd();
887 fiz0 = _mm_setzero_pd();
888 fix1 = _mm_setzero_pd();
889 fiy1 = _mm_setzero_pd();
890 fiz1 = _mm_setzero_pd();
891 fix2 = _mm_setzero_pd();
892 fiy2 = _mm_setzero_pd();
893 fiz2 = _mm_setzero_pd();
895 /* Start inner kernel loop */
896 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
899 /* Get j neighbor index, and coordinate index */
902 j_coord_offsetA = DIM*jnrA;
903 j_coord_offsetB = DIM*jnrB;
905 /* load j atom coordinates */
906 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
909 /* Calculate displacement vector */
910 dx00 = _mm_sub_pd(ix0,jx0);
911 dy00 = _mm_sub_pd(iy0,jy0);
912 dz00 = _mm_sub_pd(iz0,jz0);
913 dx10 = _mm_sub_pd(ix1,jx0);
914 dy10 = _mm_sub_pd(iy1,jy0);
915 dz10 = _mm_sub_pd(iz1,jz0);
916 dx20 = _mm_sub_pd(ix2,jx0);
917 dy20 = _mm_sub_pd(iy2,jy0);
918 dz20 = _mm_sub_pd(iz2,jz0);
920 /* Calculate squared distance and things based on it */
921 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
922 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
923 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
925 rinv00 = gmx_mm_invsqrt_pd(rsq00);
926 rinv10 = gmx_mm_invsqrt_pd(rsq10);
927 rinv20 = gmx_mm_invsqrt_pd(rsq20);
929 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
930 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
931 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
933 /* Load parameters for j particles */
934 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
935 vdwjidx0A = 2*vdwtype[jnrA+0];
936 vdwjidx0B = 2*vdwtype[jnrB+0];
938 fjx0 = _mm_setzero_pd();
939 fjy0 = _mm_setzero_pd();
940 fjz0 = _mm_setzero_pd();
942 /**************************
943 * CALCULATE INTERACTIONS *
944 **************************/
946 if (gmx_mm_any_lt(rsq00,rcutoff2))
949 r00 = _mm_mul_pd(rsq00,rinv00);
951 /* Compute parameters for interactions between i and j atoms */
952 qq00 = _mm_mul_pd(iq0,jq0);
953 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
954 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
956 /* EWALD ELECTROSTATICS */
958 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
959 ewrt = _mm_mul_pd(r00,ewtabscale);
960 ewitab = _mm_cvttpd_epi32(ewrt);
961 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
962 ewitab = _mm_slli_epi32(ewitab,2);
963 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
964 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
965 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
966 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
967 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
968 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
969 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
970 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
971 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
972 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
974 /* LENNARD-JONES DISPERSION/REPULSION */
976 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
977 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
978 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
979 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
980 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
982 d = _mm_sub_pd(r00,rswitch);
983 d = _mm_max_pd(d,_mm_setzero_pd());
984 d2 = _mm_mul_pd(d,d);
985 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
987 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
989 /* Evaluate switch function */
990 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
991 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
992 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
993 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
995 fscal = _mm_add_pd(felec,fvdw);
997 fscal = _mm_and_pd(fscal,cutoff_mask);
999 /* Calculate temporary vectorial force */
1000 tx = _mm_mul_pd(fscal,dx00);
1001 ty = _mm_mul_pd(fscal,dy00);
1002 tz = _mm_mul_pd(fscal,dz00);
1004 /* Update vectorial force */
1005 fix0 = _mm_add_pd(fix0,tx);
1006 fiy0 = _mm_add_pd(fiy0,ty);
1007 fiz0 = _mm_add_pd(fiz0,tz);
1009 fjx0 = _mm_add_pd(fjx0,tx);
1010 fjy0 = _mm_add_pd(fjy0,ty);
1011 fjz0 = _mm_add_pd(fjz0,tz);
1015 /**************************
1016 * CALCULATE INTERACTIONS *
1017 **************************/
1019 if (gmx_mm_any_lt(rsq10,rcutoff2))
1022 r10 = _mm_mul_pd(rsq10,rinv10);
1024 /* Compute parameters for interactions between i and j atoms */
1025 qq10 = _mm_mul_pd(iq1,jq0);
1027 /* EWALD ELECTROSTATICS */
1029 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1030 ewrt = _mm_mul_pd(r10,ewtabscale);
1031 ewitab = _mm_cvttpd_epi32(ewrt);
1032 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1033 ewitab = _mm_slli_epi32(ewitab,2);
1034 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1035 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1036 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1037 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1038 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
1039 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1040 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1041 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1042 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
1043 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1045 d = _mm_sub_pd(r10,rswitch);
1046 d = _mm_max_pd(d,_mm_setzero_pd());
1047 d2 = _mm_mul_pd(d,d);
1048 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1050 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1052 /* Evaluate switch function */
1053 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1054 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
1055 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1059 fscal = _mm_and_pd(fscal,cutoff_mask);
1061 /* Calculate temporary vectorial force */
1062 tx = _mm_mul_pd(fscal,dx10);
1063 ty = _mm_mul_pd(fscal,dy10);
1064 tz = _mm_mul_pd(fscal,dz10);
1066 /* Update vectorial force */
1067 fix1 = _mm_add_pd(fix1,tx);
1068 fiy1 = _mm_add_pd(fiy1,ty);
1069 fiz1 = _mm_add_pd(fiz1,tz);
1071 fjx0 = _mm_add_pd(fjx0,tx);
1072 fjy0 = _mm_add_pd(fjy0,ty);
1073 fjz0 = _mm_add_pd(fjz0,tz);
1077 /**************************
1078 * CALCULATE INTERACTIONS *
1079 **************************/
1081 if (gmx_mm_any_lt(rsq20,rcutoff2))
1084 r20 = _mm_mul_pd(rsq20,rinv20);
1086 /* Compute parameters for interactions between i and j atoms */
1087 qq20 = _mm_mul_pd(iq2,jq0);
1089 /* EWALD ELECTROSTATICS */
1091 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1092 ewrt = _mm_mul_pd(r20,ewtabscale);
1093 ewitab = _mm_cvttpd_epi32(ewrt);
1094 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1095 ewitab = _mm_slli_epi32(ewitab,2);
1096 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1097 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1098 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1099 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1100 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
1101 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1102 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1103 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1104 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
1105 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1107 d = _mm_sub_pd(r20,rswitch);
1108 d = _mm_max_pd(d,_mm_setzero_pd());
1109 d2 = _mm_mul_pd(d,d);
1110 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1112 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1114 /* Evaluate switch function */
1115 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1116 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
1117 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1121 fscal = _mm_and_pd(fscal,cutoff_mask);
1123 /* Calculate temporary vectorial force */
1124 tx = _mm_mul_pd(fscal,dx20);
1125 ty = _mm_mul_pd(fscal,dy20);
1126 tz = _mm_mul_pd(fscal,dz20);
1128 /* Update vectorial force */
1129 fix2 = _mm_add_pd(fix2,tx);
1130 fiy2 = _mm_add_pd(fiy2,ty);
1131 fiz2 = _mm_add_pd(fiz2,tz);
1133 fjx0 = _mm_add_pd(fjx0,tx);
1134 fjy0 = _mm_add_pd(fjy0,ty);
1135 fjz0 = _mm_add_pd(fjz0,tz);
1139 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1141 /* Inner loop uses 204 flops */
1144 if(jidx<j_index_end)
1148 j_coord_offsetA = DIM*jnrA;
1150 /* load j atom coordinates */
1151 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1154 /* Calculate displacement vector */
1155 dx00 = _mm_sub_pd(ix0,jx0);
1156 dy00 = _mm_sub_pd(iy0,jy0);
1157 dz00 = _mm_sub_pd(iz0,jz0);
1158 dx10 = _mm_sub_pd(ix1,jx0);
1159 dy10 = _mm_sub_pd(iy1,jy0);
1160 dz10 = _mm_sub_pd(iz1,jz0);
1161 dx20 = _mm_sub_pd(ix2,jx0);
1162 dy20 = _mm_sub_pd(iy2,jy0);
1163 dz20 = _mm_sub_pd(iz2,jz0);
1165 /* Calculate squared distance and things based on it */
1166 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1167 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1168 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1170 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1171 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1172 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1174 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1175 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1176 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1178 /* Load parameters for j particles */
1179 jq0 = _mm_load_sd(charge+jnrA+0);
1180 vdwjidx0A = 2*vdwtype[jnrA+0];
1182 fjx0 = _mm_setzero_pd();
1183 fjy0 = _mm_setzero_pd();
1184 fjz0 = _mm_setzero_pd();
1186 /**************************
1187 * CALCULATE INTERACTIONS *
1188 **************************/
1190 if (gmx_mm_any_lt(rsq00,rcutoff2))
1193 r00 = _mm_mul_pd(rsq00,rinv00);
1195 /* Compute parameters for interactions between i and j atoms */
1196 qq00 = _mm_mul_pd(iq0,jq0);
1197 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1199 /* EWALD ELECTROSTATICS */
1201 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1202 ewrt = _mm_mul_pd(r00,ewtabscale);
1203 ewitab = _mm_cvttpd_epi32(ewrt);
1204 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1205 ewitab = _mm_slli_epi32(ewitab,2);
1206 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1207 ewtabD = _mm_setzero_pd();
1208 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1209 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1210 ewtabFn = _mm_setzero_pd();
1211 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1212 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1213 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1214 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
1215 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1217 /* LENNARD-JONES DISPERSION/REPULSION */
1219 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1220 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
1221 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1222 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
1223 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1225 d = _mm_sub_pd(r00,rswitch);
1226 d = _mm_max_pd(d,_mm_setzero_pd());
1227 d2 = _mm_mul_pd(d,d);
1228 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1230 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1232 /* Evaluate switch function */
1233 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1234 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
1235 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1236 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1238 fscal = _mm_add_pd(felec,fvdw);
1240 fscal = _mm_and_pd(fscal,cutoff_mask);
1242 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1244 /* Calculate temporary vectorial force */
1245 tx = _mm_mul_pd(fscal,dx00);
1246 ty = _mm_mul_pd(fscal,dy00);
1247 tz = _mm_mul_pd(fscal,dz00);
1249 /* Update vectorial force */
1250 fix0 = _mm_add_pd(fix0,tx);
1251 fiy0 = _mm_add_pd(fiy0,ty);
1252 fiz0 = _mm_add_pd(fiz0,tz);
1254 fjx0 = _mm_add_pd(fjx0,tx);
1255 fjy0 = _mm_add_pd(fjy0,ty);
1256 fjz0 = _mm_add_pd(fjz0,tz);
1260 /**************************
1261 * CALCULATE INTERACTIONS *
1262 **************************/
1264 if (gmx_mm_any_lt(rsq10,rcutoff2))
1267 r10 = _mm_mul_pd(rsq10,rinv10);
1269 /* Compute parameters for interactions between i and j atoms */
1270 qq10 = _mm_mul_pd(iq1,jq0);
1272 /* EWALD ELECTROSTATICS */
1274 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1275 ewrt = _mm_mul_pd(r10,ewtabscale);
1276 ewitab = _mm_cvttpd_epi32(ewrt);
1277 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1278 ewitab = _mm_slli_epi32(ewitab,2);
1279 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1280 ewtabD = _mm_setzero_pd();
1281 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1282 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1283 ewtabFn = _mm_setzero_pd();
1284 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1285 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1286 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1287 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
1288 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1290 d = _mm_sub_pd(r10,rswitch);
1291 d = _mm_max_pd(d,_mm_setzero_pd());
1292 d2 = _mm_mul_pd(d,d);
1293 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1295 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1297 /* Evaluate switch function */
1298 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1299 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
1300 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1304 fscal = _mm_and_pd(fscal,cutoff_mask);
1306 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1308 /* Calculate temporary vectorial force */
1309 tx = _mm_mul_pd(fscal,dx10);
1310 ty = _mm_mul_pd(fscal,dy10);
1311 tz = _mm_mul_pd(fscal,dz10);
1313 /* Update vectorial force */
1314 fix1 = _mm_add_pd(fix1,tx);
1315 fiy1 = _mm_add_pd(fiy1,ty);
1316 fiz1 = _mm_add_pd(fiz1,tz);
1318 fjx0 = _mm_add_pd(fjx0,tx);
1319 fjy0 = _mm_add_pd(fjy0,ty);
1320 fjz0 = _mm_add_pd(fjz0,tz);
1324 /**************************
1325 * CALCULATE INTERACTIONS *
1326 **************************/
1328 if (gmx_mm_any_lt(rsq20,rcutoff2))
1331 r20 = _mm_mul_pd(rsq20,rinv20);
1333 /* Compute parameters for interactions between i and j atoms */
1334 qq20 = _mm_mul_pd(iq2,jq0);
1336 /* EWALD ELECTROSTATICS */
1338 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1339 ewrt = _mm_mul_pd(r20,ewtabscale);
1340 ewitab = _mm_cvttpd_epi32(ewrt);
1341 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1342 ewitab = _mm_slli_epi32(ewitab,2);
1343 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1344 ewtabD = _mm_setzero_pd();
1345 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1346 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1347 ewtabFn = _mm_setzero_pd();
1348 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1349 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1350 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1351 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
1352 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1354 d = _mm_sub_pd(r20,rswitch);
1355 d = _mm_max_pd(d,_mm_setzero_pd());
1356 d2 = _mm_mul_pd(d,d);
1357 sw = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1359 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1361 /* Evaluate switch function */
1362 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1363 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
1364 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1368 fscal = _mm_and_pd(fscal,cutoff_mask);
1370 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1372 /* Calculate temporary vectorial force */
1373 tx = _mm_mul_pd(fscal,dx20);
1374 ty = _mm_mul_pd(fscal,dy20);
1375 tz = _mm_mul_pd(fscal,dz20);
1377 /* Update vectorial force */
1378 fix2 = _mm_add_pd(fix2,tx);
1379 fiy2 = _mm_add_pd(fiy2,ty);
1380 fiz2 = _mm_add_pd(fiz2,tz);
1382 fjx0 = _mm_add_pd(fjx0,tx);
1383 fjy0 = _mm_add_pd(fjy0,ty);
1384 fjz0 = _mm_add_pd(fjz0,tz);
1388 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1390 /* Inner loop uses 204 flops */
1393 /* End of innermost loop */
1395 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1396 f+i_coord_offset,fshift+i_shift_offset);
1398 /* Increment number of inner iterations */
1399 inneriter += j_index_end - j_index_start;
1401 /* Outer loop uses 18 flops */
1404 /* Increment number of outer iterations */
1407 /* Update outer/inner flops */
1409 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*204);