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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_sse2_double.h"
50 #include "kernelutil_x86_sse2_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_VF_sse2_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_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 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
94 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
95 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
96 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
99 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
102 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
103 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
105 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
107 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
108 real rswitch_scalar,d_scalar;
109 __m128d dummy_mask,cutoff_mask;
110 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
111 __m128d one = _mm_set1_pd(1.0);
112 __m128d two = _mm_set1_pd(2.0);
118 jindex = nlist->jindex;
120 shiftidx = nlist->shift;
122 shiftvec = fr->shift_vec[0];
123 fshift = fr->fshift[0];
124 facel = _mm_set1_pd(fr->epsfac);
125 charge = mdatoms->chargeA;
126 nvdwtype = fr->ntype;
128 vdwtype = mdatoms->typeA;
130 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
131 ewtab = fr->ic->tabq_coul_FDV0;
132 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
133 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
135 /* Setup water-specific parameters */
136 inr = nlist->iinr[0];
137 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
138 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
139 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
140 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
142 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
143 rcutoff_scalar = fr->rcoulomb;
144 rcutoff = _mm_set1_pd(rcutoff_scalar);
145 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
147 rswitch_scalar = fr->rcoulomb_switch;
148 rswitch = _mm_set1_pd(rswitch_scalar);
149 /* Setup switch parameters */
150 d_scalar = rcutoff_scalar-rswitch_scalar;
151 d = _mm_set1_pd(d_scalar);
152 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
153 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
154 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
155 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
156 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
157 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
159 /* Avoid stupid compiler warnings */
167 /* Start outer loop over neighborlists */
168 for(iidx=0; iidx<nri; iidx++)
170 /* Load shift vector for this list */
171 i_shift_offset = DIM*shiftidx[iidx];
173 /* Load limits for loop over neighbors */
174 j_index_start = jindex[iidx];
175 j_index_end = jindex[iidx+1];
177 /* Get outer coordinate index */
179 i_coord_offset = DIM*inr;
181 /* Load i particle coords and add shift vector */
182 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
183 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
185 fix0 = _mm_setzero_pd();
186 fiy0 = _mm_setzero_pd();
187 fiz0 = _mm_setzero_pd();
188 fix1 = _mm_setzero_pd();
189 fiy1 = _mm_setzero_pd();
190 fiz1 = _mm_setzero_pd();
191 fix2 = _mm_setzero_pd();
192 fiy2 = _mm_setzero_pd();
193 fiz2 = _mm_setzero_pd();
194 fix3 = _mm_setzero_pd();
195 fiy3 = _mm_setzero_pd();
196 fiz3 = _mm_setzero_pd();
198 /* Reset potential sums */
199 velecsum = _mm_setzero_pd();
200 vvdwsum = _mm_setzero_pd();
202 /* Start inner kernel loop */
203 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
206 /* Get j neighbor index, and coordinate index */
209 j_coord_offsetA = DIM*jnrA;
210 j_coord_offsetB = DIM*jnrB;
212 /* load j atom coordinates */
213 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
216 /* Calculate displacement vector */
217 dx00 = _mm_sub_pd(ix0,jx0);
218 dy00 = _mm_sub_pd(iy0,jy0);
219 dz00 = _mm_sub_pd(iz0,jz0);
220 dx10 = _mm_sub_pd(ix1,jx0);
221 dy10 = _mm_sub_pd(iy1,jy0);
222 dz10 = _mm_sub_pd(iz1,jz0);
223 dx20 = _mm_sub_pd(ix2,jx0);
224 dy20 = _mm_sub_pd(iy2,jy0);
225 dz20 = _mm_sub_pd(iz2,jz0);
226 dx30 = _mm_sub_pd(ix3,jx0);
227 dy30 = _mm_sub_pd(iy3,jy0);
228 dz30 = _mm_sub_pd(iz3,jz0);
230 /* Calculate squared distance and things based on it */
231 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
232 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
233 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
234 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
236 rinv00 = gmx_mm_invsqrt_pd(rsq00);
237 rinv10 = gmx_mm_invsqrt_pd(rsq10);
238 rinv20 = gmx_mm_invsqrt_pd(rsq20);
239 rinv30 = gmx_mm_invsqrt_pd(rsq30);
241 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
242 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
243 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
244 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
246 /* Load parameters for j particles */
247 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
248 vdwjidx0A = 2*vdwtype[jnrA+0];
249 vdwjidx0B = 2*vdwtype[jnrB+0];
251 fjx0 = _mm_setzero_pd();
252 fjy0 = _mm_setzero_pd();
253 fjz0 = _mm_setzero_pd();
255 /**************************
256 * CALCULATE INTERACTIONS *
257 **************************/
259 if (gmx_mm_any_lt(rsq00,rcutoff2))
262 r00 = _mm_mul_pd(rsq00,rinv00);
264 /* Compute parameters for interactions between i and j atoms */
265 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
266 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
268 /* LENNARD-JONES DISPERSION/REPULSION */
270 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
271 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
272 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
273 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
274 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
276 d = _mm_sub_pd(r00,rswitch);
277 d = _mm_max_pd(d,_mm_setzero_pd());
278 d2 = _mm_mul_pd(d,d);
279 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)))))));
281 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
283 /* Evaluate switch function */
284 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
285 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
286 vvdw = _mm_mul_pd(vvdw,sw);
287 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
289 /* Update potential sum for this i atom from the interaction with this j atom. */
290 vvdw = _mm_and_pd(vvdw,cutoff_mask);
291 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
295 fscal = _mm_and_pd(fscal,cutoff_mask);
297 /* Calculate temporary vectorial force */
298 tx = _mm_mul_pd(fscal,dx00);
299 ty = _mm_mul_pd(fscal,dy00);
300 tz = _mm_mul_pd(fscal,dz00);
302 /* Update vectorial force */
303 fix0 = _mm_add_pd(fix0,tx);
304 fiy0 = _mm_add_pd(fiy0,ty);
305 fiz0 = _mm_add_pd(fiz0,tz);
307 fjx0 = _mm_add_pd(fjx0,tx);
308 fjy0 = _mm_add_pd(fjy0,ty);
309 fjz0 = _mm_add_pd(fjz0,tz);
313 /**************************
314 * CALCULATE INTERACTIONS *
315 **************************/
317 if (gmx_mm_any_lt(rsq10,rcutoff2))
320 r10 = _mm_mul_pd(rsq10,rinv10);
322 /* Compute parameters for interactions between i and j atoms */
323 qq10 = _mm_mul_pd(iq1,jq0);
325 /* EWALD ELECTROSTATICS */
327 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
328 ewrt = _mm_mul_pd(r10,ewtabscale);
329 ewitab = _mm_cvttpd_epi32(ewrt);
330 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
331 ewitab = _mm_slli_epi32(ewitab,2);
332 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
333 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
334 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
335 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
336 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
337 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
338 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
339 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
340 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
341 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
343 d = _mm_sub_pd(r10,rswitch);
344 d = _mm_max_pd(d,_mm_setzero_pd());
345 d2 = _mm_mul_pd(d,d);
346 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)))))));
348 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
350 /* Evaluate switch function */
351 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
352 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
353 velec = _mm_mul_pd(velec,sw);
354 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
356 /* Update potential sum for this i atom from the interaction with this j atom. */
357 velec = _mm_and_pd(velec,cutoff_mask);
358 velecsum = _mm_add_pd(velecsum,velec);
362 fscal = _mm_and_pd(fscal,cutoff_mask);
364 /* Calculate temporary vectorial force */
365 tx = _mm_mul_pd(fscal,dx10);
366 ty = _mm_mul_pd(fscal,dy10);
367 tz = _mm_mul_pd(fscal,dz10);
369 /* Update vectorial force */
370 fix1 = _mm_add_pd(fix1,tx);
371 fiy1 = _mm_add_pd(fiy1,ty);
372 fiz1 = _mm_add_pd(fiz1,tz);
374 fjx0 = _mm_add_pd(fjx0,tx);
375 fjy0 = _mm_add_pd(fjy0,ty);
376 fjz0 = _mm_add_pd(fjz0,tz);
380 /**************************
381 * CALCULATE INTERACTIONS *
382 **************************/
384 if (gmx_mm_any_lt(rsq20,rcutoff2))
387 r20 = _mm_mul_pd(rsq20,rinv20);
389 /* Compute parameters for interactions between i and j atoms */
390 qq20 = _mm_mul_pd(iq2,jq0);
392 /* EWALD ELECTROSTATICS */
394 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
395 ewrt = _mm_mul_pd(r20,ewtabscale);
396 ewitab = _mm_cvttpd_epi32(ewrt);
397 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
398 ewitab = _mm_slli_epi32(ewitab,2);
399 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
400 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
401 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
402 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
403 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
404 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
405 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
406 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
407 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
408 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
410 d = _mm_sub_pd(r20,rswitch);
411 d = _mm_max_pd(d,_mm_setzero_pd());
412 d2 = _mm_mul_pd(d,d);
413 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)))))));
415 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
417 /* Evaluate switch function */
418 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
419 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
420 velec = _mm_mul_pd(velec,sw);
421 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
423 /* Update potential sum for this i atom from the interaction with this j atom. */
424 velec = _mm_and_pd(velec,cutoff_mask);
425 velecsum = _mm_add_pd(velecsum,velec);
429 fscal = _mm_and_pd(fscal,cutoff_mask);
431 /* Calculate temporary vectorial force */
432 tx = _mm_mul_pd(fscal,dx20);
433 ty = _mm_mul_pd(fscal,dy20);
434 tz = _mm_mul_pd(fscal,dz20);
436 /* Update vectorial force */
437 fix2 = _mm_add_pd(fix2,tx);
438 fiy2 = _mm_add_pd(fiy2,ty);
439 fiz2 = _mm_add_pd(fiz2,tz);
441 fjx0 = _mm_add_pd(fjx0,tx);
442 fjy0 = _mm_add_pd(fjy0,ty);
443 fjz0 = _mm_add_pd(fjz0,tz);
447 /**************************
448 * CALCULATE INTERACTIONS *
449 **************************/
451 if (gmx_mm_any_lt(rsq30,rcutoff2))
454 r30 = _mm_mul_pd(rsq30,rinv30);
456 /* Compute parameters for interactions between i and j atoms */
457 qq30 = _mm_mul_pd(iq3,jq0);
459 /* EWALD ELECTROSTATICS */
461 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
462 ewrt = _mm_mul_pd(r30,ewtabscale);
463 ewitab = _mm_cvttpd_epi32(ewrt);
464 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
465 ewitab = _mm_slli_epi32(ewitab,2);
466 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
467 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
468 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
469 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
470 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
471 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
472 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
473 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
474 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
475 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
477 d = _mm_sub_pd(r30,rswitch);
478 d = _mm_max_pd(d,_mm_setzero_pd());
479 d2 = _mm_mul_pd(d,d);
480 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)))))));
482 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
484 /* Evaluate switch function */
485 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
486 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv30,_mm_mul_pd(velec,dsw)) );
487 velec = _mm_mul_pd(velec,sw);
488 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
490 /* Update potential sum for this i atom from the interaction with this j atom. */
491 velec = _mm_and_pd(velec,cutoff_mask);
492 velecsum = _mm_add_pd(velecsum,velec);
496 fscal = _mm_and_pd(fscal,cutoff_mask);
498 /* Calculate temporary vectorial force */
499 tx = _mm_mul_pd(fscal,dx30);
500 ty = _mm_mul_pd(fscal,dy30);
501 tz = _mm_mul_pd(fscal,dz30);
503 /* Update vectorial force */
504 fix3 = _mm_add_pd(fix3,tx);
505 fiy3 = _mm_add_pd(fiy3,ty);
506 fiz3 = _mm_add_pd(fiz3,tz);
508 fjx0 = _mm_add_pd(fjx0,tx);
509 fjy0 = _mm_add_pd(fjy0,ty);
510 fjz0 = _mm_add_pd(fjz0,tz);
514 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
516 /* Inner loop uses 257 flops */
523 j_coord_offsetA = DIM*jnrA;
525 /* load j atom coordinates */
526 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
529 /* Calculate displacement vector */
530 dx00 = _mm_sub_pd(ix0,jx0);
531 dy00 = _mm_sub_pd(iy0,jy0);
532 dz00 = _mm_sub_pd(iz0,jz0);
533 dx10 = _mm_sub_pd(ix1,jx0);
534 dy10 = _mm_sub_pd(iy1,jy0);
535 dz10 = _mm_sub_pd(iz1,jz0);
536 dx20 = _mm_sub_pd(ix2,jx0);
537 dy20 = _mm_sub_pd(iy2,jy0);
538 dz20 = _mm_sub_pd(iz2,jz0);
539 dx30 = _mm_sub_pd(ix3,jx0);
540 dy30 = _mm_sub_pd(iy3,jy0);
541 dz30 = _mm_sub_pd(iz3,jz0);
543 /* Calculate squared distance and things based on it */
544 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
545 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
546 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
547 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
549 rinv00 = gmx_mm_invsqrt_pd(rsq00);
550 rinv10 = gmx_mm_invsqrt_pd(rsq10);
551 rinv20 = gmx_mm_invsqrt_pd(rsq20);
552 rinv30 = gmx_mm_invsqrt_pd(rsq30);
554 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
555 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
556 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
557 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
559 /* Load parameters for j particles */
560 jq0 = _mm_load_sd(charge+jnrA+0);
561 vdwjidx0A = 2*vdwtype[jnrA+0];
563 fjx0 = _mm_setzero_pd();
564 fjy0 = _mm_setzero_pd();
565 fjz0 = _mm_setzero_pd();
567 /**************************
568 * CALCULATE INTERACTIONS *
569 **************************/
571 if (gmx_mm_any_lt(rsq00,rcutoff2))
574 r00 = _mm_mul_pd(rsq00,rinv00);
576 /* Compute parameters for interactions between i and j atoms */
577 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
579 /* LENNARD-JONES DISPERSION/REPULSION */
581 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
582 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
583 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
584 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
585 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
587 d = _mm_sub_pd(r00,rswitch);
588 d = _mm_max_pd(d,_mm_setzero_pd());
589 d2 = _mm_mul_pd(d,d);
590 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)))))));
592 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
594 /* Evaluate switch function */
595 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
596 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
597 vvdw = _mm_mul_pd(vvdw,sw);
598 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
600 /* Update potential sum for this i atom from the interaction with this j atom. */
601 vvdw = _mm_and_pd(vvdw,cutoff_mask);
602 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
603 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
607 fscal = _mm_and_pd(fscal,cutoff_mask);
609 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
611 /* Calculate temporary vectorial force */
612 tx = _mm_mul_pd(fscal,dx00);
613 ty = _mm_mul_pd(fscal,dy00);
614 tz = _mm_mul_pd(fscal,dz00);
616 /* Update vectorial force */
617 fix0 = _mm_add_pd(fix0,tx);
618 fiy0 = _mm_add_pd(fiy0,ty);
619 fiz0 = _mm_add_pd(fiz0,tz);
621 fjx0 = _mm_add_pd(fjx0,tx);
622 fjy0 = _mm_add_pd(fjy0,ty);
623 fjz0 = _mm_add_pd(fjz0,tz);
627 /**************************
628 * CALCULATE INTERACTIONS *
629 **************************/
631 if (gmx_mm_any_lt(rsq10,rcutoff2))
634 r10 = _mm_mul_pd(rsq10,rinv10);
636 /* Compute parameters for interactions between i and j atoms */
637 qq10 = _mm_mul_pd(iq1,jq0);
639 /* EWALD ELECTROSTATICS */
641 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
642 ewrt = _mm_mul_pd(r10,ewtabscale);
643 ewitab = _mm_cvttpd_epi32(ewrt);
644 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
645 ewitab = _mm_slli_epi32(ewitab,2);
646 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
647 ewtabD = _mm_setzero_pd();
648 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
649 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
650 ewtabFn = _mm_setzero_pd();
651 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
652 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
653 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
654 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
655 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
657 d = _mm_sub_pd(r10,rswitch);
658 d = _mm_max_pd(d,_mm_setzero_pd());
659 d2 = _mm_mul_pd(d,d);
660 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)))))));
662 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
664 /* Evaluate switch function */
665 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
666 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
667 velec = _mm_mul_pd(velec,sw);
668 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
670 /* Update potential sum for this i atom from the interaction with this j atom. */
671 velec = _mm_and_pd(velec,cutoff_mask);
672 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
673 velecsum = _mm_add_pd(velecsum,velec);
677 fscal = _mm_and_pd(fscal,cutoff_mask);
679 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
681 /* Calculate temporary vectorial force */
682 tx = _mm_mul_pd(fscal,dx10);
683 ty = _mm_mul_pd(fscal,dy10);
684 tz = _mm_mul_pd(fscal,dz10);
686 /* Update vectorial force */
687 fix1 = _mm_add_pd(fix1,tx);
688 fiy1 = _mm_add_pd(fiy1,ty);
689 fiz1 = _mm_add_pd(fiz1,tz);
691 fjx0 = _mm_add_pd(fjx0,tx);
692 fjy0 = _mm_add_pd(fjy0,ty);
693 fjz0 = _mm_add_pd(fjz0,tz);
697 /**************************
698 * CALCULATE INTERACTIONS *
699 **************************/
701 if (gmx_mm_any_lt(rsq20,rcutoff2))
704 r20 = _mm_mul_pd(rsq20,rinv20);
706 /* Compute parameters for interactions between i and j atoms */
707 qq20 = _mm_mul_pd(iq2,jq0);
709 /* EWALD ELECTROSTATICS */
711 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
712 ewrt = _mm_mul_pd(r20,ewtabscale);
713 ewitab = _mm_cvttpd_epi32(ewrt);
714 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
715 ewitab = _mm_slli_epi32(ewitab,2);
716 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
717 ewtabD = _mm_setzero_pd();
718 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
719 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
720 ewtabFn = _mm_setzero_pd();
721 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
722 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
723 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
724 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
725 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
727 d = _mm_sub_pd(r20,rswitch);
728 d = _mm_max_pd(d,_mm_setzero_pd());
729 d2 = _mm_mul_pd(d,d);
730 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)))))));
732 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
734 /* Evaluate switch function */
735 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
736 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
737 velec = _mm_mul_pd(velec,sw);
738 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
740 /* Update potential sum for this i atom from the interaction with this j atom. */
741 velec = _mm_and_pd(velec,cutoff_mask);
742 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
743 velecsum = _mm_add_pd(velecsum,velec);
747 fscal = _mm_and_pd(fscal,cutoff_mask);
749 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
751 /* Calculate temporary vectorial force */
752 tx = _mm_mul_pd(fscal,dx20);
753 ty = _mm_mul_pd(fscal,dy20);
754 tz = _mm_mul_pd(fscal,dz20);
756 /* Update vectorial force */
757 fix2 = _mm_add_pd(fix2,tx);
758 fiy2 = _mm_add_pd(fiy2,ty);
759 fiz2 = _mm_add_pd(fiz2,tz);
761 fjx0 = _mm_add_pd(fjx0,tx);
762 fjy0 = _mm_add_pd(fjy0,ty);
763 fjz0 = _mm_add_pd(fjz0,tz);
767 /**************************
768 * CALCULATE INTERACTIONS *
769 **************************/
771 if (gmx_mm_any_lt(rsq30,rcutoff2))
774 r30 = _mm_mul_pd(rsq30,rinv30);
776 /* Compute parameters for interactions between i and j atoms */
777 qq30 = _mm_mul_pd(iq3,jq0);
779 /* EWALD ELECTROSTATICS */
781 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
782 ewrt = _mm_mul_pd(r30,ewtabscale);
783 ewitab = _mm_cvttpd_epi32(ewrt);
784 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
785 ewitab = _mm_slli_epi32(ewitab,2);
786 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
787 ewtabD = _mm_setzero_pd();
788 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
789 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
790 ewtabFn = _mm_setzero_pd();
791 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
792 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
793 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
794 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
795 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
797 d = _mm_sub_pd(r30,rswitch);
798 d = _mm_max_pd(d,_mm_setzero_pd());
799 d2 = _mm_mul_pd(d,d);
800 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)))))));
802 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
804 /* Evaluate switch function */
805 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
806 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv30,_mm_mul_pd(velec,dsw)) );
807 velec = _mm_mul_pd(velec,sw);
808 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
810 /* Update potential sum for this i atom from the interaction with this j atom. */
811 velec = _mm_and_pd(velec,cutoff_mask);
812 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
813 velecsum = _mm_add_pd(velecsum,velec);
817 fscal = _mm_and_pd(fscal,cutoff_mask);
819 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
821 /* Calculate temporary vectorial force */
822 tx = _mm_mul_pd(fscal,dx30);
823 ty = _mm_mul_pd(fscal,dy30);
824 tz = _mm_mul_pd(fscal,dz30);
826 /* Update vectorial force */
827 fix3 = _mm_add_pd(fix3,tx);
828 fiy3 = _mm_add_pd(fiy3,ty);
829 fiz3 = _mm_add_pd(fiz3,tz);
831 fjx0 = _mm_add_pd(fjx0,tx);
832 fjy0 = _mm_add_pd(fjy0,ty);
833 fjz0 = _mm_add_pd(fjz0,tz);
837 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
839 /* Inner loop uses 257 flops */
842 /* End of innermost loop */
844 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
845 f+i_coord_offset,fshift+i_shift_offset);
848 /* Update potential energies */
849 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
850 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
852 /* Increment number of inner iterations */
853 inneriter += j_index_end - j_index_start;
855 /* Outer loop uses 26 flops */
858 /* Increment number of outer iterations */
861 /* Update outer/inner flops */
863 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*257);
866 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_F_sse2_double
867 * Electrostatics interaction: Ewald
868 * VdW interaction: LennardJones
869 * Geometry: Water4-Particle
870 * Calculate force/pot: Force
873 nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_F_sse2_double
874 (t_nblist * gmx_restrict nlist,
875 rvec * gmx_restrict xx,
876 rvec * gmx_restrict ff,
877 t_forcerec * gmx_restrict fr,
878 t_mdatoms * gmx_restrict mdatoms,
879 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
880 t_nrnb * gmx_restrict nrnb)
882 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
883 * just 0 for non-waters.
884 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
885 * jnr indices corresponding to data put in the four positions in the SIMD register.
887 int i_shift_offset,i_coord_offset,outeriter,inneriter;
888 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
890 int j_coord_offsetA,j_coord_offsetB;
891 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
893 real *shiftvec,*fshift,*x,*f;
894 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
896 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
898 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
900 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
902 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
903 int vdwjidx0A,vdwjidx0B;
904 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
905 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
906 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
907 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
908 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
909 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
912 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
915 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
916 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
918 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
920 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
921 real rswitch_scalar,d_scalar;
922 __m128d dummy_mask,cutoff_mask;
923 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
924 __m128d one = _mm_set1_pd(1.0);
925 __m128d two = _mm_set1_pd(2.0);
931 jindex = nlist->jindex;
933 shiftidx = nlist->shift;
935 shiftvec = fr->shift_vec[0];
936 fshift = fr->fshift[0];
937 facel = _mm_set1_pd(fr->epsfac);
938 charge = mdatoms->chargeA;
939 nvdwtype = fr->ntype;
941 vdwtype = mdatoms->typeA;
943 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
944 ewtab = fr->ic->tabq_coul_FDV0;
945 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
946 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
948 /* Setup water-specific parameters */
949 inr = nlist->iinr[0];
950 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
951 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
952 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
953 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
955 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
956 rcutoff_scalar = fr->rcoulomb;
957 rcutoff = _mm_set1_pd(rcutoff_scalar);
958 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
960 rswitch_scalar = fr->rcoulomb_switch;
961 rswitch = _mm_set1_pd(rswitch_scalar);
962 /* Setup switch parameters */
963 d_scalar = rcutoff_scalar-rswitch_scalar;
964 d = _mm_set1_pd(d_scalar);
965 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
966 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
967 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
968 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
969 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
970 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
972 /* Avoid stupid compiler warnings */
980 /* Start outer loop over neighborlists */
981 for(iidx=0; iidx<nri; iidx++)
983 /* Load shift vector for this list */
984 i_shift_offset = DIM*shiftidx[iidx];
986 /* Load limits for loop over neighbors */
987 j_index_start = jindex[iidx];
988 j_index_end = jindex[iidx+1];
990 /* Get outer coordinate index */
992 i_coord_offset = DIM*inr;
994 /* Load i particle coords and add shift vector */
995 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
996 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
998 fix0 = _mm_setzero_pd();
999 fiy0 = _mm_setzero_pd();
1000 fiz0 = _mm_setzero_pd();
1001 fix1 = _mm_setzero_pd();
1002 fiy1 = _mm_setzero_pd();
1003 fiz1 = _mm_setzero_pd();
1004 fix2 = _mm_setzero_pd();
1005 fiy2 = _mm_setzero_pd();
1006 fiz2 = _mm_setzero_pd();
1007 fix3 = _mm_setzero_pd();
1008 fiy3 = _mm_setzero_pd();
1009 fiz3 = _mm_setzero_pd();
1011 /* Start inner kernel loop */
1012 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1015 /* Get j neighbor index, and coordinate index */
1017 jnrB = jjnr[jidx+1];
1018 j_coord_offsetA = DIM*jnrA;
1019 j_coord_offsetB = DIM*jnrB;
1021 /* load j atom coordinates */
1022 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1025 /* Calculate displacement vector */
1026 dx00 = _mm_sub_pd(ix0,jx0);
1027 dy00 = _mm_sub_pd(iy0,jy0);
1028 dz00 = _mm_sub_pd(iz0,jz0);
1029 dx10 = _mm_sub_pd(ix1,jx0);
1030 dy10 = _mm_sub_pd(iy1,jy0);
1031 dz10 = _mm_sub_pd(iz1,jz0);
1032 dx20 = _mm_sub_pd(ix2,jx0);
1033 dy20 = _mm_sub_pd(iy2,jy0);
1034 dz20 = _mm_sub_pd(iz2,jz0);
1035 dx30 = _mm_sub_pd(ix3,jx0);
1036 dy30 = _mm_sub_pd(iy3,jy0);
1037 dz30 = _mm_sub_pd(iz3,jz0);
1039 /* Calculate squared distance and things based on it */
1040 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1041 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1042 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1043 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1045 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1046 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1047 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1048 rinv30 = gmx_mm_invsqrt_pd(rsq30);
1050 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1051 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1052 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1053 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
1055 /* Load parameters for j particles */
1056 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
1057 vdwjidx0A = 2*vdwtype[jnrA+0];
1058 vdwjidx0B = 2*vdwtype[jnrB+0];
1060 fjx0 = _mm_setzero_pd();
1061 fjy0 = _mm_setzero_pd();
1062 fjz0 = _mm_setzero_pd();
1064 /**************************
1065 * CALCULATE INTERACTIONS *
1066 **************************/
1068 if (gmx_mm_any_lt(rsq00,rcutoff2))
1071 r00 = _mm_mul_pd(rsq00,rinv00);
1073 /* Compute parameters for interactions between i and j atoms */
1074 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
1075 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
1077 /* LENNARD-JONES DISPERSION/REPULSION */
1079 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1080 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
1081 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1082 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
1083 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1085 d = _mm_sub_pd(r00,rswitch);
1086 d = _mm_max_pd(d,_mm_setzero_pd());
1087 d2 = _mm_mul_pd(d,d);
1088 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)))))));
1090 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1092 /* Evaluate switch function */
1093 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1094 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1095 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1099 fscal = _mm_and_pd(fscal,cutoff_mask);
1101 /* Calculate temporary vectorial force */
1102 tx = _mm_mul_pd(fscal,dx00);
1103 ty = _mm_mul_pd(fscal,dy00);
1104 tz = _mm_mul_pd(fscal,dz00);
1106 /* Update vectorial force */
1107 fix0 = _mm_add_pd(fix0,tx);
1108 fiy0 = _mm_add_pd(fiy0,ty);
1109 fiz0 = _mm_add_pd(fiz0,tz);
1111 fjx0 = _mm_add_pd(fjx0,tx);
1112 fjy0 = _mm_add_pd(fjy0,ty);
1113 fjz0 = _mm_add_pd(fjz0,tz);
1117 /**************************
1118 * CALCULATE INTERACTIONS *
1119 **************************/
1121 if (gmx_mm_any_lt(rsq10,rcutoff2))
1124 r10 = _mm_mul_pd(rsq10,rinv10);
1126 /* Compute parameters for interactions between i and j atoms */
1127 qq10 = _mm_mul_pd(iq1,jq0);
1129 /* EWALD ELECTROSTATICS */
1131 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1132 ewrt = _mm_mul_pd(r10,ewtabscale);
1133 ewitab = _mm_cvttpd_epi32(ewrt);
1134 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1135 ewitab = _mm_slli_epi32(ewitab,2);
1136 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1137 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1138 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1139 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1140 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
1141 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1142 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1143 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1144 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
1145 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1147 d = _mm_sub_pd(r10,rswitch);
1148 d = _mm_max_pd(d,_mm_setzero_pd());
1149 d2 = _mm_mul_pd(d,d);
1150 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)))))));
1152 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1154 /* Evaluate switch function */
1155 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1156 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
1157 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1161 fscal = _mm_and_pd(fscal,cutoff_mask);
1163 /* Calculate temporary vectorial force */
1164 tx = _mm_mul_pd(fscal,dx10);
1165 ty = _mm_mul_pd(fscal,dy10);
1166 tz = _mm_mul_pd(fscal,dz10);
1168 /* Update vectorial force */
1169 fix1 = _mm_add_pd(fix1,tx);
1170 fiy1 = _mm_add_pd(fiy1,ty);
1171 fiz1 = _mm_add_pd(fiz1,tz);
1173 fjx0 = _mm_add_pd(fjx0,tx);
1174 fjy0 = _mm_add_pd(fjy0,ty);
1175 fjz0 = _mm_add_pd(fjz0,tz);
1179 /**************************
1180 * CALCULATE INTERACTIONS *
1181 **************************/
1183 if (gmx_mm_any_lt(rsq20,rcutoff2))
1186 r20 = _mm_mul_pd(rsq20,rinv20);
1188 /* Compute parameters for interactions between i and j atoms */
1189 qq20 = _mm_mul_pd(iq2,jq0);
1191 /* EWALD ELECTROSTATICS */
1193 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1194 ewrt = _mm_mul_pd(r20,ewtabscale);
1195 ewitab = _mm_cvttpd_epi32(ewrt);
1196 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1197 ewitab = _mm_slli_epi32(ewitab,2);
1198 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1199 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1200 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1201 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1202 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
1203 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1204 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1205 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1206 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
1207 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1209 d = _mm_sub_pd(r20,rswitch);
1210 d = _mm_max_pd(d,_mm_setzero_pd());
1211 d2 = _mm_mul_pd(d,d);
1212 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)))))));
1214 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1216 /* Evaluate switch function */
1217 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1218 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
1219 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1223 fscal = _mm_and_pd(fscal,cutoff_mask);
1225 /* Calculate temporary vectorial force */
1226 tx = _mm_mul_pd(fscal,dx20);
1227 ty = _mm_mul_pd(fscal,dy20);
1228 tz = _mm_mul_pd(fscal,dz20);
1230 /* Update vectorial force */
1231 fix2 = _mm_add_pd(fix2,tx);
1232 fiy2 = _mm_add_pd(fiy2,ty);
1233 fiz2 = _mm_add_pd(fiz2,tz);
1235 fjx0 = _mm_add_pd(fjx0,tx);
1236 fjy0 = _mm_add_pd(fjy0,ty);
1237 fjz0 = _mm_add_pd(fjz0,tz);
1241 /**************************
1242 * CALCULATE INTERACTIONS *
1243 **************************/
1245 if (gmx_mm_any_lt(rsq30,rcutoff2))
1248 r30 = _mm_mul_pd(rsq30,rinv30);
1250 /* Compute parameters for interactions between i and j atoms */
1251 qq30 = _mm_mul_pd(iq3,jq0);
1253 /* EWALD ELECTROSTATICS */
1255 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1256 ewrt = _mm_mul_pd(r30,ewtabscale);
1257 ewitab = _mm_cvttpd_epi32(ewrt);
1258 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1259 ewitab = _mm_slli_epi32(ewitab,2);
1260 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1261 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1262 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1263 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1264 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
1265 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1266 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1267 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1268 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
1269 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1271 d = _mm_sub_pd(r30,rswitch);
1272 d = _mm_max_pd(d,_mm_setzero_pd());
1273 d2 = _mm_mul_pd(d,d);
1274 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)))))));
1276 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1278 /* Evaluate switch function */
1279 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1280 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv30,_mm_mul_pd(velec,dsw)) );
1281 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
1285 fscal = _mm_and_pd(fscal,cutoff_mask);
1287 /* Calculate temporary vectorial force */
1288 tx = _mm_mul_pd(fscal,dx30);
1289 ty = _mm_mul_pd(fscal,dy30);
1290 tz = _mm_mul_pd(fscal,dz30);
1292 /* Update vectorial force */
1293 fix3 = _mm_add_pd(fix3,tx);
1294 fiy3 = _mm_add_pd(fiy3,ty);
1295 fiz3 = _mm_add_pd(fiz3,tz);
1297 fjx0 = _mm_add_pd(fjx0,tx);
1298 fjy0 = _mm_add_pd(fjy0,ty);
1299 fjz0 = _mm_add_pd(fjz0,tz);
1303 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1305 /* Inner loop uses 245 flops */
1308 if(jidx<j_index_end)
1312 j_coord_offsetA = DIM*jnrA;
1314 /* load j atom coordinates */
1315 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1318 /* Calculate displacement vector */
1319 dx00 = _mm_sub_pd(ix0,jx0);
1320 dy00 = _mm_sub_pd(iy0,jy0);
1321 dz00 = _mm_sub_pd(iz0,jz0);
1322 dx10 = _mm_sub_pd(ix1,jx0);
1323 dy10 = _mm_sub_pd(iy1,jy0);
1324 dz10 = _mm_sub_pd(iz1,jz0);
1325 dx20 = _mm_sub_pd(ix2,jx0);
1326 dy20 = _mm_sub_pd(iy2,jy0);
1327 dz20 = _mm_sub_pd(iz2,jz0);
1328 dx30 = _mm_sub_pd(ix3,jx0);
1329 dy30 = _mm_sub_pd(iy3,jy0);
1330 dz30 = _mm_sub_pd(iz3,jz0);
1332 /* Calculate squared distance and things based on it */
1333 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1334 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1335 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1336 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1338 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1339 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1340 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1341 rinv30 = gmx_mm_invsqrt_pd(rsq30);
1343 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1344 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1345 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1346 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
1348 /* Load parameters for j particles */
1349 jq0 = _mm_load_sd(charge+jnrA+0);
1350 vdwjidx0A = 2*vdwtype[jnrA+0];
1352 fjx0 = _mm_setzero_pd();
1353 fjy0 = _mm_setzero_pd();
1354 fjz0 = _mm_setzero_pd();
1356 /**************************
1357 * CALCULATE INTERACTIONS *
1358 **************************/
1360 if (gmx_mm_any_lt(rsq00,rcutoff2))
1363 r00 = _mm_mul_pd(rsq00,rinv00);
1365 /* Compute parameters for interactions between i and j atoms */
1366 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1368 /* LENNARD-JONES DISPERSION/REPULSION */
1370 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1371 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
1372 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1373 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
1374 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1376 d = _mm_sub_pd(r00,rswitch);
1377 d = _mm_max_pd(d,_mm_setzero_pd());
1378 d2 = _mm_mul_pd(d,d);
1379 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)))))));
1381 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1383 /* Evaluate switch function */
1384 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1385 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1386 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1390 fscal = _mm_and_pd(fscal,cutoff_mask);
1392 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1394 /* Calculate temporary vectorial force */
1395 tx = _mm_mul_pd(fscal,dx00);
1396 ty = _mm_mul_pd(fscal,dy00);
1397 tz = _mm_mul_pd(fscal,dz00);
1399 /* Update vectorial force */
1400 fix0 = _mm_add_pd(fix0,tx);
1401 fiy0 = _mm_add_pd(fiy0,ty);
1402 fiz0 = _mm_add_pd(fiz0,tz);
1404 fjx0 = _mm_add_pd(fjx0,tx);
1405 fjy0 = _mm_add_pd(fjy0,ty);
1406 fjz0 = _mm_add_pd(fjz0,tz);
1410 /**************************
1411 * CALCULATE INTERACTIONS *
1412 **************************/
1414 if (gmx_mm_any_lt(rsq10,rcutoff2))
1417 r10 = _mm_mul_pd(rsq10,rinv10);
1419 /* Compute parameters for interactions between i and j atoms */
1420 qq10 = _mm_mul_pd(iq1,jq0);
1422 /* EWALD ELECTROSTATICS */
1424 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1425 ewrt = _mm_mul_pd(r10,ewtabscale);
1426 ewitab = _mm_cvttpd_epi32(ewrt);
1427 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1428 ewitab = _mm_slli_epi32(ewitab,2);
1429 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1430 ewtabD = _mm_setzero_pd();
1431 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1432 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1433 ewtabFn = _mm_setzero_pd();
1434 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1435 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1436 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1437 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
1438 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1440 d = _mm_sub_pd(r10,rswitch);
1441 d = _mm_max_pd(d,_mm_setzero_pd());
1442 d2 = _mm_mul_pd(d,d);
1443 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)))))));
1445 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1447 /* Evaluate switch function */
1448 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1449 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
1450 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1454 fscal = _mm_and_pd(fscal,cutoff_mask);
1456 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1458 /* Calculate temporary vectorial force */
1459 tx = _mm_mul_pd(fscal,dx10);
1460 ty = _mm_mul_pd(fscal,dy10);
1461 tz = _mm_mul_pd(fscal,dz10);
1463 /* Update vectorial force */
1464 fix1 = _mm_add_pd(fix1,tx);
1465 fiy1 = _mm_add_pd(fiy1,ty);
1466 fiz1 = _mm_add_pd(fiz1,tz);
1468 fjx0 = _mm_add_pd(fjx0,tx);
1469 fjy0 = _mm_add_pd(fjy0,ty);
1470 fjz0 = _mm_add_pd(fjz0,tz);
1474 /**************************
1475 * CALCULATE INTERACTIONS *
1476 **************************/
1478 if (gmx_mm_any_lt(rsq20,rcutoff2))
1481 r20 = _mm_mul_pd(rsq20,rinv20);
1483 /* Compute parameters for interactions between i and j atoms */
1484 qq20 = _mm_mul_pd(iq2,jq0);
1486 /* EWALD ELECTROSTATICS */
1488 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1489 ewrt = _mm_mul_pd(r20,ewtabscale);
1490 ewitab = _mm_cvttpd_epi32(ewrt);
1491 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1492 ewitab = _mm_slli_epi32(ewitab,2);
1493 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1494 ewtabD = _mm_setzero_pd();
1495 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1496 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1497 ewtabFn = _mm_setzero_pd();
1498 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1499 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1500 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1501 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
1502 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1504 d = _mm_sub_pd(r20,rswitch);
1505 d = _mm_max_pd(d,_mm_setzero_pd());
1506 d2 = _mm_mul_pd(d,d);
1507 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)))))));
1509 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1511 /* Evaluate switch function */
1512 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1513 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
1514 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1518 fscal = _mm_and_pd(fscal,cutoff_mask);
1520 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1522 /* Calculate temporary vectorial force */
1523 tx = _mm_mul_pd(fscal,dx20);
1524 ty = _mm_mul_pd(fscal,dy20);
1525 tz = _mm_mul_pd(fscal,dz20);
1527 /* Update vectorial force */
1528 fix2 = _mm_add_pd(fix2,tx);
1529 fiy2 = _mm_add_pd(fiy2,ty);
1530 fiz2 = _mm_add_pd(fiz2,tz);
1532 fjx0 = _mm_add_pd(fjx0,tx);
1533 fjy0 = _mm_add_pd(fjy0,ty);
1534 fjz0 = _mm_add_pd(fjz0,tz);
1538 /**************************
1539 * CALCULATE INTERACTIONS *
1540 **************************/
1542 if (gmx_mm_any_lt(rsq30,rcutoff2))
1545 r30 = _mm_mul_pd(rsq30,rinv30);
1547 /* Compute parameters for interactions between i and j atoms */
1548 qq30 = _mm_mul_pd(iq3,jq0);
1550 /* EWALD ELECTROSTATICS */
1552 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1553 ewrt = _mm_mul_pd(r30,ewtabscale);
1554 ewitab = _mm_cvttpd_epi32(ewrt);
1555 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1556 ewitab = _mm_slli_epi32(ewitab,2);
1557 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1558 ewtabD = _mm_setzero_pd();
1559 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1560 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1561 ewtabFn = _mm_setzero_pd();
1562 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1563 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1564 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1565 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
1566 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1568 d = _mm_sub_pd(r30,rswitch);
1569 d = _mm_max_pd(d,_mm_setzero_pd());
1570 d2 = _mm_mul_pd(d,d);
1571 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)))))));
1573 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1575 /* Evaluate switch function */
1576 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1577 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv30,_mm_mul_pd(velec,dsw)) );
1578 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
1582 fscal = _mm_and_pd(fscal,cutoff_mask);
1584 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1586 /* Calculate temporary vectorial force */
1587 tx = _mm_mul_pd(fscal,dx30);
1588 ty = _mm_mul_pd(fscal,dy30);
1589 tz = _mm_mul_pd(fscal,dz30);
1591 /* Update vectorial force */
1592 fix3 = _mm_add_pd(fix3,tx);
1593 fiy3 = _mm_add_pd(fiy3,ty);
1594 fiz3 = _mm_add_pd(fiz3,tz);
1596 fjx0 = _mm_add_pd(fjx0,tx);
1597 fjy0 = _mm_add_pd(fjy0,ty);
1598 fjz0 = _mm_add_pd(fjz0,tz);
1602 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1604 /* Inner loop uses 245 flops */
1607 /* End of innermost loop */
1609 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1610 f+i_coord_offset,fshift+i_shift_offset);
1612 /* Increment number of inner iterations */
1613 inneriter += j_index_end - j_index_start;
1615 /* Outer loop uses 24 flops */
1618 /* Increment number of outer iterations */
1621 /* Update outer/inner flops */
1623 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*245);