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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse2_double.h"
48 #include "kernelutil_x86_sse2_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_VF_sse2_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LennardJones
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_VF_sse2_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;
87 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
88 int vdwjidx0A,vdwjidx0B;
89 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
91 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
92 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
93 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
94 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
97 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
100 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
101 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
103 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
105 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
106 real rswitch_scalar,d_scalar;
107 __m128d dummy_mask,cutoff_mask;
108 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
109 __m128d one = _mm_set1_pd(1.0);
110 __m128d two = _mm_set1_pd(2.0);
116 jindex = nlist->jindex;
118 shiftidx = nlist->shift;
120 shiftvec = fr->shift_vec[0];
121 fshift = fr->fshift[0];
122 facel = _mm_set1_pd(fr->epsfac);
123 charge = mdatoms->chargeA;
124 nvdwtype = fr->ntype;
126 vdwtype = mdatoms->typeA;
128 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
129 ewtab = fr->ic->tabq_coul_FDV0;
130 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
131 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
133 /* Setup water-specific parameters */
134 inr = nlist->iinr[0];
135 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
136 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
137 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
138 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
140 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
141 rcutoff_scalar = fr->rcoulomb;
142 rcutoff = _mm_set1_pd(rcutoff_scalar);
143 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
145 rswitch_scalar = fr->rcoulomb_switch;
146 rswitch = _mm_set1_pd(rswitch_scalar);
147 /* Setup switch parameters */
148 d_scalar = rcutoff_scalar-rswitch_scalar;
149 d = _mm_set1_pd(d_scalar);
150 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
151 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
152 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
153 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
154 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
155 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
157 /* Avoid stupid compiler warnings */
165 /* Start outer loop over neighborlists */
166 for(iidx=0; iidx<nri; iidx++)
168 /* Load shift vector for this list */
169 i_shift_offset = DIM*shiftidx[iidx];
171 /* Load limits for loop over neighbors */
172 j_index_start = jindex[iidx];
173 j_index_end = jindex[iidx+1];
175 /* Get outer coordinate index */
177 i_coord_offset = DIM*inr;
179 /* Load i particle coords and add shift vector */
180 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
181 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
183 fix0 = _mm_setzero_pd();
184 fiy0 = _mm_setzero_pd();
185 fiz0 = _mm_setzero_pd();
186 fix1 = _mm_setzero_pd();
187 fiy1 = _mm_setzero_pd();
188 fiz1 = _mm_setzero_pd();
189 fix2 = _mm_setzero_pd();
190 fiy2 = _mm_setzero_pd();
191 fiz2 = _mm_setzero_pd();
192 fix3 = _mm_setzero_pd();
193 fiy3 = _mm_setzero_pd();
194 fiz3 = _mm_setzero_pd();
196 /* Reset potential sums */
197 velecsum = _mm_setzero_pd();
198 vvdwsum = _mm_setzero_pd();
200 /* Start inner kernel loop */
201 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
204 /* Get j neighbor index, and coordinate index */
207 j_coord_offsetA = DIM*jnrA;
208 j_coord_offsetB = DIM*jnrB;
210 /* load j atom coordinates */
211 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
214 /* Calculate displacement vector */
215 dx00 = _mm_sub_pd(ix0,jx0);
216 dy00 = _mm_sub_pd(iy0,jy0);
217 dz00 = _mm_sub_pd(iz0,jz0);
218 dx10 = _mm_sub_pd(ix1,jx0);
219 dy10 = _mm_sub_pd(iy1,jy0);
220 dz10 = _mm_sub_pd(iz1,jz0);
221 dx20 = _mm_sub_pd(ix2,jx0);
222 dy20 = _mm_sub_pd(iy2,jy0);
223 dz20 = _mm_sub_pd(iz2,jz0);
224 dx30 = _mm_sub_pd(ix3,jx0);
225 dy30 = _mm_sub_pd(iy3,jy0);
226 dz30 = _mm_sub_pd(iz3,jz0);
228 /* Calculate squared distance and things based on it */
229 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
230 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
231 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
232 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
234 rinv00 = gmx_mm_invsqrt_pd(rsq00);
235 rinv10 = gmx_mm_invsqrt_pd(rsq10);
236 rinv20 = gmx_mm_invsqrt_pd(rsq20);
237 rinv30 = gmx_mm_invsqrt_pd(rsq30);
239 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
240 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
241 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
242 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
244 /* Load parameters for j particles */
245 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
246 vdwjidx0A = 2*vdwtype[jnrA+0];
247 vdwjidx0B = 2*vdwtype[jnrB+0];
249 fjx0 = _mm_setzero_pd();
250 fjy0 = _mm_setzero_pd();
251 fjz0 = _mm_setzero_pd();
253 /**************************
254 * CALCULATE INTERACTIONS *
255 **************************/
257 if (gmx_mm_any_lt(rsq00,rcutoff2))
260 r00 = _mm_mul_pd(rsq00,rinv00);
262 /* Compute parameters for interactions between i and j atoms */
263 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
264 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
266 /* LENNARD-JONES DISPERSION/REPULSION */
268 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
269 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
270 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
271 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
272 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
274 d = _mm_sub_pd(r00,rswitch);
275 d = _mm_max_pd(d,_mm_setzero_pd());
276 d2 = _mm_mul_pd(d,d);
277 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)))))));
279 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
281 /* Evaluate switch function */
282 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
283 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
284 vvdw = _mm_mul_pd(vvdw,sw);
285 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
287 /* Update potential sum for this i atom from the interaction with this j atom. */
288 vvdw = _mm_and_pd(vvdw,cutoff_mask);
289 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
293 fscal = _mm_and_pd(fscal,cutoff_mask);
295 /* Calculate temporary vectorial force */
296 tx = _mm_mul_pd(fscal,dx00);
297 ty = _mm_mul_pd(fscal,dy00);
298 tz = _mm_mul_pd(fscal,dz00);
300 /* Update vectorial force */
301 fix0 = _mm_add_pd(fix0,tx);
302 fiy0 = _mm_add_pd(fiy0,ty);
303 fiz0 = _mm_add_pd(fiz0,tz);
305 fjx0 = _mm_add_pd(fjx0,tx);
306 fjy0 = _mm_add_pd(fjy0,ty);
307 fjz0 = _mm_add_pd(fjz0,tz);
311 /**************************
312 * CALCULATE INTERACTIONS *
313 **************************/
315 if (gmx_mm_any_lt(rsq10,rcutoff2))
318 r10 = _mm_mul_pd(rsq10,rinv10);
320 /* Compute parameters for interactions between i and j atoms */
321 qq10 = _mm_mul_pd(iq1,jq0);
323 /* EWALD ELECTROSTATICS */
325 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
326 ewrt = _mm_mul_pd(r10,ewtabscale);
327 ewitab = _mm_cvttpd_epi32(ewrt);
328 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
329 ewitab = _mm_slli_epi32(ewitab,2);
330 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
331 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
332 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
333 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
334 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
335 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
336 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
337 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
338 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
339 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
341 d = _mm_sub_pd(r10,rswitch);
342 d = _mm_max_pd(d,_mm_setzero_pd());
343 d2 = _mm_mul_pd(d,d);
344 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)))))));
346 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
348 /* Evaluate switch function */
349 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
350 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
351 velec = _mm_mul_pd(velec,sw);
352 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
354 /* Update potential sum for this i atom from the interaction with this j atom. */
355 velec = _mm_and_pd(velec,cutoff_mask);
356 velecsum = _mm_add_pd(velecsum,velec);
360 fscal = _mm_and_pd(fscal,cutoff_mask);
362 /* Calculate temporary vectorial force */
363 tx = _mm_mul_pd(fscal,dx10);
364 ty = _mm_mul_pd(fscal,dy10);
365 tz = _mm_mul_pd(fscal,dz10);
367 /* Update vectorial force */
368 fix1 = _mm_add_pd(fix1,tx);
369 fiy1 = _mm_add_pd(fiy1,ty);
370 fiz1 = _mm_add_pd(fiz1,tz);
372 fjx0 = _mm_add_pd(fjx0,tx);
373 fjy0 = _mm_add_pd(fjy0,ty);
374 fjz0 = _mm_add_pd(fjz0,tz);
378 /**************************
379 * CALCULATE INTERACTIONS *
380 **************************/
382 if (gmx_mm_any_lt(rsq20,rcutoff2))
385 r20 = _mm_mul_pd(rsq20,rinv20);
387 /* Compute parameters for interactions between i and j atoms */
388 qq20 = _mm_mul_pd(iq2,jq0);
390 /* EWALD ELECTROSTATICS */
392 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
393 ewrt = _mm_mul_pd(r20,ewtabscale);
394 ewitab = _mm_cvttpd_epi32(ewrt);
395 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
396 ewitab = _mm_slli_epi32(ewitab,2);
397 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
398 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
399 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
400 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
401 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
402 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
403 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
404 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
405 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
406 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
408 d = _mm_sub_pd(r20,rswitch);
409 d = _mm_max_pd(d,_mm_setzero_pd());
410 d2 = _mm_mul_pd(d,d);
411 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)))))));
413 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
415 /* Evaluate switch function */
416 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
417 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
418 velec = _mm_mul_pd(velec,sw);
419 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
421 /* Update potential sum for this i atom from the interaction with this j atom. */
422 velec = _mm_and_pd(velec,cutoff_mask);
423 velecsum = _mm_add_pd(velecsum,velec);
427 fscal = _mm_and_pd(fscal,cutoff_mask);
429 /* Calculate temporary vectorial force */
430 tx = _mm_mul_pd(fscal,dx20);
431 ty = _mm_mul_pd(fscal,dy20);
432 tz = _mm_mul_pd(fscal,dz20);
434 /* Update vectorial force */
435 fix2 = _mm_add_pd(fix2,tx);
436 fiy2 = _mm_add_pd(fiy2,ty);
437 fiz2 = _mm_add_pd(fiz2,tz);
439 fjx0 = _mm_add_pd(fjx0,tx);
440 fjy0 = _mm_add_pd(fjy0,ty);
441 fjz0 = _mm_add_pd(fjz0,tz);
445 /**************************
446 * CALCULATE INTERACTIONS *
447 **************************/
449 if (gmx_mm_any_lt(rsq30,rcutoff2))
452 r30 = _mm_mul_pd(rsq30,rinv30);
454 /* Compute parameters for interactions between i and j atoms */
455 qq30 = _mm_mul_pd(iq3,jq0);
457 /* EWALD ELECTROSTATICS */
459 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
460 ewrt = _mm_mul_pd(r30,ewtabscale);
461 ewitab = _mm_cvttpd_epi32(ewrt);
462 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
463 ewitab = _mm_slli_epi32(ewitab,2);
464 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
465 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
466 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
467 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
468 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
469 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
470 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
471 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
472 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
473 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
475 d = _mm_sub_pd(r30,rswitch);
476 d = _mm_max_pd(d,_mm_setzero_pd());
477 d2 = _mm_mul_pd(d,d);
478 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)))))));
480 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
482 /* Evaluate switch function */
483 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
484 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv30,_mm_mul_pd(velec,dsw)) );
485 velec = _mm_mul_pd(velec,sw);
486 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
488 /* Update potential sum for this i atom from the interaction with this j atom. */
489 velec = _mm_and_pd(velec,cutoff_mask);
490 velecsum = _mm_add_pd(velecsum,velec);
494 fscal = _mm_and_pd(fscal,cutoff_mask);
496 /* Calculate temporary vectorial force */
497 tx = _mm_mul_pd(fscal,dx30);
498 ty = _mm_mul_pd(fscal,dy30);
499 tz = _mm_mul_pd(fscal,dz30);
501 /* Update vectorial force */
502 fix3 = _mm_add_pd(fix3,tx);
503 fiy3 = _mm_add_pd(fiy3,ty);
504 fiz3 = _mm_add_pd(fiz3,tz);
506 fjx0 = _mm_add_pd(fjx0,tx);
507 fjy0 = _mm_add_pd(fjy0,ty);
508 fjz0 = _mm_add_pd(fjz0,tz);
512 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
514 /* Inner loop uses 257 flops */
521 j_coord_offsetA = DIM*jnrA;
523 /* load j atom coordinates */
524 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
527 /* Calculate displacement vector */
528 dx00 = _mm_sub_pd(ix0,jx0);
529 dy00 = _mm_sub_pd(iy0,jy0);
530 dz00 = _mm_sub_pd(iz0,jz0);
531 dx10 = _mm_sub_pd(ix1,jx0);
532 dy10 = _mm_sub_pd(iy1,jy0);
533 dz10 = _mm_sub_pd(iz1,jz0);
534 dx20 = _mm_sub_pd(ix2,jx0);
535 dy20 = _mm_sub_pd(iy2,jy0);
536 dz20 = _mm_sub_pd(iz2,jz0);
537 dx30 = _mm_sub_pd(ix3,jx0);
538 dy30 = _mm_sub_pd(iy3,jy0);
539 dz30 = _mm_sub_pd(iz3,jz0);
541 /* Calculate squared distance and things based on it */
542 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
543 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
544 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
545 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
547 rinv00 = gmx_mm_invsqrt_pd(rsq00);
548 rinv10 = gmx_mm_invsqrt_pd(rsq10);
549 rinv20 = gmx_mm_invsqrt_pd(rsq20);
550 rinv30 = gmx_mm_invsqrt_pd(rsq30);
552 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
553 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
554 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
555 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
557 /* Load parameters for j particles */
558 jq0 = _mm_load_sd(charge+jnrA+0);
559 vdwjidx0A = 2*vdwtype[jnrA+0];
561 fjx0 = _mm_setzero_pd();
562 fjy0 = _mm_setzero_pd();
563 fjz0 = _mm_setzero_pd();
565 /**************************
566 * CALCULATE INTERACTIONS *
567 **************************/
569 if (gmx_mm_any_lt(rsq00,rcutoff2))
572 r00 = _mm_mul_pd(rsq00,rinv00);
574 /* Compute parameters for interactions between i and j atoms */
575 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
577 /* LENNARD-JONES DISPERSION/REPULSION */
579 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
580 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
581 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
582 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
583 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
585 d = _mm_sub_pd(r00,rswitch);
586 d = _mm_max_pd(d,_mm_setzero_pd());
587 d2 = _mm_mul_pd(d,d);
588 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)))))));
590 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
592 /* Evaluate switch function */
593 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
594 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
595 vvdw = _mm_mul_pd(vvdw,sw);
596 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
598 /* Update potential sum for this i atom from the interaction with this j atom. */
599 vvdw = _mm_and_pd(vvdw,cutoff_mask);
600 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
601 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
605 fscal = _mm_and_pd(fscal,cutoff_mask);
607 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
609 /* Calculate temporary vectorial force */
610 tx = _mm_mul_pd(fscal,dx00);
611 ty = _mm_mul_pd(fscal,dy00);
612 tz = _mm_mul_pd(fscal,dz00);
614 /* Update vectorial force */
615 fix0 = _mm_add_pd(fix0,tx);
616 fiy0 = _mm_add_pd(fiy0,ty);
617 fiz0 = _mm_add_pd(fiz0,tz);
619 fjx0 = _mm_add_pd(fjx0,tx);
620 fjy0 = _mm_add_pd(fjy0,ty);
621 fjz0 = _mm_add_pd(fjz0,tz);
625 /**************************
626 * CALCULATE INTERACTIONS *
627 **************************/
629 if (gmx_mm_any_lt(rsq10,rcutoff2))
632 r10 = _mm_mul_pd(rsq10,rinv10);
634 /* Compute parameters for interactions between i and j atoms */
635 qq10 = _mm_mul_pd(iq1,jq0);
637 /* EWALD ELECTROSTATICS */
639 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
640 ewrt = _mm_mul_pd(r10,ewtabscale);
641 ewitab = _mm_cvttpd_epi32(ewrt);
642 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
643 ewitab = _mm_slli_epi32(ewitab,2);
644 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
645 ewtabD = _mm_setzero_pd();
646 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
647 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
648 ewtabFn = _mm_setzero_pd();
649 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
650 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
651 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
652 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
653 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
655 d = _mm_sub_pd(r10,rswitch);
656 d = _mm_max_pd(d,_mm_setzero_pd());
657 d2 = _mm_mul_pd(d,d);
658 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)))))));
660 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
662 /* Evaluate switch function */
663 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
664 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
665 velec = _mm_mul_pd(velec,sw);
666 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
668 /* Update potential sum for this i atom from the interaction with this j atom. */
669 velec = _mm_and_pd(velec,cutoff_mask);
670 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
671 velecsum = _mm_add_pd(velecsum,velec);
675 fscal = _mm_and_pd(fscal,cutoff_mask);
677 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
679 /* Calculate temporary vectorial force */
680 tx = _mm_mul_pd(fscal,dx10);
681 ty = _mm_mul_pd(fscal,dy10);
682 tz = _mm_mul_pd(fscal,dz10);
684 /* Update vectorial force */
685 fix1 = _mm_add_pd(fix1,tx);
686 fiy1 = _mm_add_pd(fiy1,ty);
687 fiz1 = _mm_add_pd(fiz1,tz);
689 fjx0 = _mm_add_pd(fjx0,tx);
690 fjy0 = _mm_add_pd(fjy0,ty);
691 fjz0 = _mm_add_pd(fjz0,tz);
695 /**************************
696 * CALCULATE INTERACTIONS *
697 **************************/
699 if (gmx_mm_any_lt(rsq20,rcutoff2))
702 r20 = _mm_mul_pd(rsq20,rinv20);
704 /* Compute parameters for interactions between i and j atoms */
705 qq20 = _mm_mul_pd(iq2,jq0);
707 /* EWALD ELECTROSTATICS */
709 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
710 ewrt = _mm_mul_pd(r20,ewtabscale);
711 ewitab = _mm_cvttpd_epi32(ewrt);
712 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
713 ewitab = _mm_slli_epi32(ewitab,2);
714 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
715 ewtabD = _mm_setzero_pd();
716 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
717 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
718 ewtabFn = _mm_setzero_pd();
719 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
720 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
721 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
722 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
723 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
725 d = _mm_sub_pd(r20,rswitch);
726 d = _mm_max_pd(d,_mm_setzero_pd());
727 d2 = _mm_mul_pd(d,d);
728 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)))))));
730 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
732 /* Evaluate switch function */
733 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
734 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
735 velec = _mm_mul_pd(velec,sw);
736 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
738 /* Update potential sum for this i atom from the interaction with this j atom. */
739 velec = _mm_and_pd(velec,cutoff_mask);
740 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
741 velecsum = _mm_add_pd(velecsum,velec);
745 fscal = _mm_and_pd(fscal,cutoff_mask);
747 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
749 /* Calculate temporary vectorial force */
750 tx = _mm_mul_pd(fscal,dx20);
751 ty = _mm_mul_pd(fscal,dy20);
752 tz = _mm_mul_pd(fscal,dz20);
754 /* Update vectorial force */
755 fix2 = _mm_add_pd(fix2,tx);
756 fiy2 = _mm_add_pd(fiy2,ty);
757 fiz2 = _mm_add_pd(fiz2,tz);
759 fjx0 = _mm_add_pd(fjx0,tx);
760 fjy0 = _mm_add_pd(fjy0,ty);
761 fjz0 = _mm_add_pd(fjz0,tz);
765 /**************************
766 * CALCULATE INTERACTIONS *
767 **************************/
769 if (gmx_mm_any_lt(rsq30,rcutoff2))
772 r30 = _mm_mul_pd(rsq30,rinv30);
774 /* Compute parameters for interactions between i and j atoms */
775 qq30 = _mm_mul_pd(iq3,jq0);
777 /* EWALD ELECTROSTATICS */
779 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
780 ewrt = _mm_mul_pd(r30,ewtabscale);
781 ewitab = _mm_cvttpd_epi32(ewrt);
782 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
783 ewitab = _mm_slli_epi32(ewitab,2);
784 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
785 ewtabD = _mm_setzero_pd();
786 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
787 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
788 ewtabFn = _mm_setzero_pd();
789 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
790 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
791 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
792 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
793 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
795 d = _mm_sub_pd(r30,rswitch);
796 d = _mm_max_pd(d,_mm_setzero_pd());
797 d2 = _mm_mul_pd(d,d);
798 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)))))));
800 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
802 /* Evaluate switch function */
803 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
804 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv30,_mm_mul_pd(velec,dsw)) );
805 velec = _mm_mul_pd(velec,sw);
806 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
808 /* Update potential sum for this i atom from the interaction with this j atom. */
809 velec = _mm_and_pd(velec,cutoff_mask);
810 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
811 velecsum = _mm_add_pd(velecsum,velec);
815 fscal = _mm_and_pd(fscal,cutoff_mask);
817 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
819 /* Calculate temporary vectorial force */
820 tx = _mm_mul_pd(fscal,dx30);
821 ty = _mm_mul_pd(fscal,dy30);
822 tz = _mm_mul_pd(fscal,dz30);
824 /* Update vectorial force */
825 fix3 = _mm_add_pd(fix3,tx);
826 fiy3 = _mm_add_pd(fiy3,ty);
827 fiz3 = _mm_add_pd(fiz3,tz);
829 fjx0 = _mm_add_pd(fjx0,tx);
830 fjy0 = _mm_add_pd(fjy0,ty);
831 fjz0 = _mm_add_pd(fjz0,tz);
835 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
837 /* Inner loop uses 257 flops */
840 /* End of innermost loop */
842 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
843 f+i_coord_offset,fshift+i_shift_offset);
846 /* Update potential energies */
847 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
848 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
850 /* Increment number of inner iterations */
851 inneriter += j_index_end - j_index_start;
853 /* Outer loop uses 26 flops */
856 /* Increment number of outer iterations */
859 /* Update outer/inner flops */
861 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*257);
864 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_F_sse2_double
865 * Electrostatics interaction: Ewald
866 * VdW interaction: LennardJones
867 * Geometry: Water4-Particle
868 * Calculate force/pot: Force
871 nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_F_sse2_double
872 (t_nblist * gmx_restrict nlist,
873 rvec * gmx_restrict xx,
874 rvec * gmx_restrict ff,
875 t_forcerec * gmx_restrict fr,
876 t_mdatoms * gmx_restrict mdatoms,
877 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
878 t_nrnb * gmx_restrict nrnb)
880 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
881 * just 0 for non-waters.
882 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
883 * jnr indices corresponding to data put in the four positions in the SIMD register.
885 int i_shift_offset,i_coord_offset,outeriter,inneriter;
886 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
888 int j_coord_offsetA,j_coord_offsetB;
889 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
891 real *shiftvec,*fshift,*x,*f;
892 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
894 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
896 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
898 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
900 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
901 int vdwjidx0A,vdwjidx0B;
902 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
903 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
904 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
905 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
906 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
907 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
910 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
913 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
914 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
916 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
918 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
919 real rswitch_scalar,d_scalar;
920 __m128d dummy_mask,cutoff_mask;
921 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
922 __m128d one = _mm_set1_pd(1.0);
923 __m128d two = _mm_set1_pd(2.0);
929 jindex = nlist->jindex;
931 shiftidx = nlist->shift;
933 shiftvec = fr->shift_vec[0];
934 fshift = fr->fshift[0];
935 facel = _mm_set1_pd(fr->epsfac);
936 charge = mdatoms->chargeA;
937 nvdwtype = fr->ntype;
939 vdwtype = mdatoms->typeA;
941 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
942 ewtab = fr->ic->tabq_coul_FDV0;
943 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
944 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
946 /* Setup water-specific parameters */
947 inr = nlist->iinr[0];
948 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
949 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
950 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
951 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
953 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
954 rcutoff_scalar = fr->rcoulomb;
955 rcutoff = _mm_set1_pd(rcutoff_scalar);
956 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
958 rswitch_scalar = fr->rcoulomb_switch;
959 rswitch = _mm_set1_pd(rswitch_scalar);
960 /* Setup switch parameters */
961 d_scalar = rcutoff_scalar-rswitch_scalar;
962 d = _mm_set1_pd(d_scalar);
963 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
964 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
965 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
966 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
967 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
968 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
970 /* Avoid stupid compiler warnings */
978 /* Start outer loop over neighborlists */
979 for(iidx=0; iidx<nri; iidx++)
981 /* Load shift vector for this list */
982 i_shift_offset = DIM*shiftidx[iidx];
984 /* Load limits for loop over neighbors */
985 j_index_start = jindex[iidx];
986 j_index_end = jindex[iidx+1];
988 /* Get outer coordinate index */
990 i_coord_offset = DIM*inr;
992 /* Load i particle coords and add shift vector */
993 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
994 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
996 fix0 = _mm_setzero_pd();
997 fiy0 = _mm_setzero_pd();
998 fiz0 = _mm_setzero_pd();
999 fix1 = _mm_setzero_pd();
1000 fiy1 = _mm_setzero_pd();
1001 fiz1 = _mm_setzero_pd();
1002 fix2 = _mm_setzero_pd();
1003 fiy2 = _mm_setzero_pd();
1004 fiz2 = _mm_setzero_pd();
1005 fix3 = _mm_setzero_pd();
1006 fiy3 = _mm_setzero_pd();
1007 fiz3 = _mm_setzero_pd();
1009 /* Start inner kernel loop */
1010 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1013 /* Get j neighbor index, and coordinate index */
1015 jnrB = jjnr[jidx+1];
1016 j_coord_offsetA = DIM*jnrA;
1017 j_coord_offsetB = DIM*jnrB;
1019 /* load j atom coordinates */
1020 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1023 /* Calculate displacement vector */
1024 dx00 = _mm_sub_pd(ix0,jx0);
1025 dy00 = _mm_sub_pd(iy0,jy0);
1026 dz00 = _mm_sub_pd(iz0,jz0);
1027 dx10 = _mm_sub_pd(ix1,jx0);
1028 dy10 = _mm_sub_pd(iy1,jy0);
1029 dz10 = _mm_sub_pd(iz1,jz0);
1030 dx20 = _mm_sub_pd(ix2,jx0);
1031 dy20 = _mm_sub_pd(iy2,jy0);
1032 dz20 = _mm_sub_pd(iz2,jz0);
1033 dx30 = _mm_sub_pd(ix3,jx0);
1034 dy30 = _mm_sub_pd(iy3,jy0);
1035 dz30 = _mm_sub_pd(iz3,jz0);
1037 /* Calculate squared distance and things based on it */
1038 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1039 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1040 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1041 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1043 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1044 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1045 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1046 rinv30 = gmx_mm_invsqrt_pd(rsq30);
1048 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1049 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1050 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1051 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
1053 /* Load parameters for j particles */
1054 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
1055 vdwjidx0A = 2*vdwtype[jnrA+0];
1056 vdwjidx0B = 2*vdwtype[jnrB+0];
1058 fjx0 = _mm_setzero_pd();
1059 fjy0 = _mm_setzero_pd();
1060 fjz0 = _mm_setzero_pd();
1062 /**************************
1063 * CALCULATE INTERACTIONS *
1064 **************************/
1066 if (gmx_mm_any_lt(rsq00,rcutoff2))
1069 r00 = _mm_mul_pd(rsq00,rinv00);
1071 /* Compute parameters for interactions between i and j atoms */
1072 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
1073 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
1075 /* LENNARD-JONES DISPERSION/REPULSION */
1077 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1078 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
1079 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1080 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
1081 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1083 d = _mm_sub_pd(r00,rswitch);
1084 d = _mm_max_pd(d,_mm_setzero_pd());
1085 d2 = _mm_mul_pd(d,d);
1086 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)))))));
1088 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1090 /* Evaluate switch function */
1091 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1092 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1093 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1097 fscal = _mm_and_pd(fscal,cutoff_mask);
1099 /* Calculate temporary vectorial force */
1100 tx = _mm_mul_pd(fscal,dx00);
1101 ty = _mm_mul_pd(fscal,dy00);
1102 tz = _mm_mul_pd(fscal,dz00);
1104 /* Update vectorial force */
1105 fix0 = _mm_add_pd(fix0,tx);
1106 fiy0 = _mm_add_pd(fiy0,ty);
1107 fiz0 = _mm_add_pd(fiz0,tz);
1109 fjx0 = _mm_add_pd(fjx0,tx);
1110 fjy0 = _mm_add_pd(fjy0,ty);
1111 fjz0 = _mm_add_pd(fjz0,tz);
1115 /**************************
1116 * CALCULATE INTERACTIONS *
1117 **************************/
1119 if (gmx_mm_any_lt(rsq10,rcutoff2))
1122 r10 = _mm_mul_pd(rsq10,rinv10);
1124 /* Compute parameters for interactions between i and j atoms */
1125 qq10 = _mm_mul_pd(iq1,jq0);
1127 /* EWALD ELECTROSTATICS */
1129 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1130 ewrt = _mm_mul_pd(r10,ewtabscale);
1131 ewitab = _mm_cvttpd_epi32(ewrt);
1132 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1133 ewitab = _mm_slli_epi32(ewitab,2);
1134 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1135 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1136 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1137 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1138 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
1139 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1140 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1141 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1142 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
1143 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1145 d = _mm_sub_pd(r10,rswitch);
1146 d = _mm_max_pd(d,_mm_setzero_pd());
1147 d2 = _mm_mul_pd(d,d);
1148 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)))))));
1150 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1152 /* Evaluate switch function */
1153 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1154 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
1155 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1159 fscal = _mm_and_pd(fscal,cutoff_mask);
1161 /* Calculate temporary vectorial force */
1162 tx = _mm_mul_pd(fscal,dx10);
1163 ty = _mm_mul_pd(fscal,dy10);
1164 tz = _mm_mul_pd(fscal,dz10);
1166 /* Update vectorial force */
1167 fix1 = _mm_add_pd(fix1,tx);
1168 fiy1 = _mm_add_pd(fiy1,ty);
1169 fiz1 = _mm_add_pd(fiz1,tz);
1171 fjx0 = _mm_add_pd(fjx0,tx);
1172 fjy0 = _mm_add_pd(fjy0,ty);
1173 fjz0 = _mm_add_pd(fjz0,tz);
1177 /**************************
1178 * CALCULATE INTERACTIONS *
1179 **************************/
1181 if (gmx_mm_any_lt(rsq20,rcutoff2))
1184 r20 = _mm_mul_pd(rsq20,rinv20);
1186 /* Compute parameters for interactions between i and j atoms */
1187 qq20 = _mm_mul_pd(iq2,jq0);
1189 /* EWALD ELECTROSTATICS */
1191 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1192 ewrt = _mm_mul_pd(r20,ewtabscale);
1193 ewitab = _mm_cvttpd_epi32(ewrt);
1194 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1195 ewitab = _mm_slli_epi32(ewitab,2);
1196 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1197 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1198 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1199 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1200 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
1201 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1202 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1203 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1204 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
1205 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1207 d = _mm_sub_pd(r20,rswitch);
1208 d = _mm_max_pd(d,_mm_setzero_pd());
1209 d2 = _mm_mul_pd(d,d);
1210 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)))))));
1212 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1214 /* Evaluate switch function */
1215 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1216 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
1217 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1221 fscal = _mm_and_pd(fscal,cutoff_mask);
1223 /* Calculate temporary vectorial force */
1224 tx = _mm_mul_pd(fscal,dx20);
1225 ty = _mm_mul_pd(fscal,dy20);
1226 tz = _mm_mul_pd(fscal,dz20);
1228 /* Update vectorial force */
1229 fix2 = _mm_add_pd(fix2,tx);
1230 fiy2 = _mm_add_pd(fiy2,ty);
1231 fiz2 = _mm_add_pd(fiz2,tz);
1233 fjx0 = _mm_add_pd(fjx0,tx);
1234 fjy0 = _mm_add_pd(fjy0,ty);
1235 fjz0 = _mm_add_pd(fjz0,tz);
1239 /**************************
1240 * CALCULATE INTERACTIONS *
1241 **************************/
1243 if (gmx_mm_any_lt(rsq30,rcutoff2))
1246 r30 = _mm_mul_pd(rsq30,rinv30);
1248 /* Compute parameters for interactions between i and j atoms */
1249 qq30 = _mm_mul_pd(iq3,jq0);
1251 /* EWALD ELECTROSTATICS */
1253 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1254 ewrt = _mm_mul_pd(r30,ewtabscale);
1255 ewitab = _mm_cvttpd_epi32(ewrt);
1256 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1257 ewitab = _mm_slli_epi32(ewitab,2);
1258 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1259 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1260 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1261 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1262 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
1263 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1264 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1265 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1266 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
1267 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1269 d = _mm_sub_pd(r30,rswitch);
1270 d = _mm_max_pd(d,_mm_setzero_pd());
1271 d2 = _mm_mul_pd(d,d);
1272 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)))))));
1274 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1276 /* Evaluate switch function */
1277 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1278 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv30,_mm_mul_pd(velec,dsw)) );
1279 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
1283 fscal = _mm_and_pd(fscal,cutoff_mask);
1285 /* Calculate temporary vectorial force */
1286 tx = _mm_mul_pd(fscal,dx30);
1287 ty = _mm_mul_pd(fscal,dy30);
1288 tz = _mm_mul_pd(fscal,dz30);
1290 /* Update vectorial force */
1291 fix3 = _mm_add_pd(fix3,tx);
1292 fiy3 = _mm_add_pd(fiy3,ty);
1293 fiz3 = _mm_add_pd(fiz3,tz);
1295 fjx0 = _mm_add_pd(fjx0,tx);
1296 fjy0 = _mm_add_pd(fjy0,ty);
1297 fjz0 = _mm_add_pd(fjz0,tz);
1301 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1303 /* Inner loop uses 245 flops */
1306 if(jidx<j_index_end)
1310 j_coord_offsetA = DIM*jnrA;
1312 /* load j atom coordinates */
1313 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1316 /* Calculate displacement vector */
1317 dx00 = _mm_sub_pd(ix0,jx0);
1318 dy00 = _mm_sub_pd(iy0,jy0);
1319 dz00 = _mm_sub_pd(iz0,jz0);
1320 dx10 = _mm_sub_pd(ix1,jx0);
1321 dy10 = _mm_sub_pd(iy1,jy0);
1322 dz10 = _mm_sub_pd(iz1,jz0);
1323 dx20 = _mm_sub_pd(ix2,jx0);
1324 dy20 = _mm_sub_pd(iy2,jy0);
1325 dz20 = _mm_sub_pd(iz2,jz0);
1326 dx30 = _mm_sub_pd(ix3,jx0);
1327 dy30 = _mm_sub_pd(iy3,jy0);
1328 dz30 = _mm_sub_pd(iz3,jz0);
1330 /* Calculate squared distance and things based on it */
1331 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1332 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1333 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1334 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1336 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1337 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1338 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1339 rinv30 = gmx_mm_invsqrt_pd(rsq30);
1341 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1342 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1343 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1344 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
1346 /* Load parameters for j particles */
1347 jq0 = _mm_load_sd(charge+jnrA+0);
1348 vdwjidx0A = 2*vdwtype[jnrA+0];
1350 fjx0 = _mm_setzero_pd();
1351 fjy0 = _mm_setzero_pd();
1352 fjz0 = _mm_setzero_pd();
1354 /**************************
1355 * CALCULATE INTERACTIONS *
1356 **************************/
1358 if (gmx_mm_any_lt(rsq00,rcutoff2))
1361 r00 = _mm_mul_pd(rsq00,rinv00);
1363 /* Compute parameters for interactions between i and j atoms */
1364 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1366 /* LENNARD-JONES DISPERSION/REPULSION */
1368 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1369 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
1370 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1371 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
1372 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1374 d = _mm_sub_pd(r00,rswitch);
1375 d = _mm_max_pd(d,_mm_setzero_pd());
1376 d2 = _mm_mul_pd(d,d);
1377 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)))))));
1379 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1381 /* Evaluate switch function */
1382 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1383 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1384 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1388 fscal = _mm_and_pd(fscal,cutoff_mask);
1390 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1392 /* Calculate temporary vectorial force */
1393 tx = _mm_mul_pd(fscal,dx00);
1394 ty = _mm_mul_pd(fscal,dy00);
1395 tz = _mm_mul_pd(fscal,dz00);
1397 /* Update vectorial force */
1398 fix0 = _mm_add_pd(fix0,tx);
1399 fiy0 = _mm_add_pd(fiy0,ty);
1400 fiz0 = _mm_add_pd(fiz0,tz);
1402 fjx0 = _mm_add_pd(fjx0,tx);
1403 fjy0 = _mm_add_pd(fjy0,ty);
1404 fjz0 = _mm_add_pd(fjz0,tz);
1408 /**************************
1409 * CALCULATE INTERACTIONS *
1410 **************************/
1412 if (gmx_mm_any_lt(rsq10,rcutoff2))
1415 r10 = _mm_mul_pd(rsq10,rinv10);
1417 /* Compute parameters for interactions between i and j atoms */
1418 qq10 = _mm_mul_pd(iq1,jq0);
1420 /* EWALD ELECTROSTATICS */
1422 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1423 ewrt = _mm_mul_pd(r10,ewtabscale);
1424 ewitab = _mm_cvttpd_epi32(ewrt);
1425 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1426 ewitab = _mm_slli_epi32(ewitab,2);
1427 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1428 ewtabD = _mm_setzero_pd();
1429 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1430 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1431 ewtabFn = _mm_setzero_pd();
1432 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1433 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1434 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1435 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
1436 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1438 d = _mm_sub_pd(r10,rswitch);
1439 d = _mm_max_pd(d,_mm_setzero_pd());
1440 d2 = _mm_mul_pd(d,d);
1441 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)))))));
1443 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1445 /* Evaluate switch function */
1446 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1447 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
1448 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1452 fscal = _mm_and_pd(fscal,cutoff_mask);
1454 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1456 /* Calculate temporary vectorial force */
1457 tx = _mm_mul_pd(fscal,dx10);
1458 ty = _mm_mul_pd(fscal,dy10);
1459 tz = _mm_mul_pd(fscal,dz10);
1461 /* Update vectorial force */
1462 fix1 = _mm_add_pd(fix1,tx);
1463 fiy1 = _mm_add_pd(fiy1,ty);
1464 fiz1 = _mm_add_pd(fiz1,tz);
1466 fjx0 = _mm_add_pd(fjx0,tx);
1467 fjy0 = _mm_add_pd(fjy0,ty);
1468 fjz0 = _mm_add_pd(fjz0,tz);
1472 /**************************
1473 * CALCULATE INTERACTIONS *
1474 **************************/
1476 if (gmx_mm_any_lt(rsq20,rcutoff2))
1479 r20 = _mm_mul_pd(rsq20,rinv20);
1481 /* Compute parameters for interactions between i and j atoms */
1482 qq20 = _mm_mul_pd(iq2,jq0);
1484 /* EWALD ELECTROSTATICS */
1486 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1487 ewrt = _mm_mul_pd(r20,ewtabscale);
1488 ewitab = _mm_cvttpd_epi32(ewrt);
1489 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1490 ewitab = _mm_slli_epi32(ewitab,2);
1491 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1492 ewtabD = _mm_setzero_pd();
1493 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1494 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1495 ewtabFn = _mm_setzero_pd();
1496 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1497 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1498 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1499 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
1500 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1502 d = _mm_sub_pd(r20,rswitch);
1503 d = _mm_max_pd(d,_mm_setzero_pd());
1504 d2 = _mm_mul_pd(d,d);
1505 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)))))));
1507 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1509 /* Evaluate switch function */
1510 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1511 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
1512 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1516 fscal = _mm_and_pd(fscal,cutoff_mask);
1518 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1520 /* Calculate temporary vectorial force */
1521 tx = _mm_mul_pd(fscal,dx20);
1522 ty = _mm_mul_pd(fscal,dy20);
1523 tz = _mm_mul_pd(fscal,dz20);
1525 /* Update vectorial force */
1526 fix2 = _mm_add_pd(fix2,tx);
1527 fiy2 = _mm_add_pd(fiy2,ty);
1528 fiz2 = _mm_add_pd(fiz2,tz);
1530 fjx0 = _mm_add_pd(fjx0,tx);
1531 fjy0 = _mm_add_pd(fjy0,ty);
1532 fjz0 = _mm_add_pd(fjz0,tz);
1536 /**************************
1537 * CALCULATE INTERACTIONS *
1538 **************************/
1540 if (gmx_mm_any_lt(rsq30,rcutoff2))
1543 r30 = _mm_mul_pd(rsq30,rinv30);
1545 /* Compute parameters for interactions between i and j atoms */
1546 qq30 = _mm_mul_pd(iq3,jq0);
1548 /* EWALD ELECTROSTATICS */
1550 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1551 ewrt = _mm_mul_pd(r30,ewtabscale);
1552 ewitab = _mm_cvttpd_epi32(ewrt);
1553 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1554 ewitab = _mm_slli_epi32(ewitab,2);
1555 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1556 ewtabD = _mm_setzero_pd();
1557 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1558 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1559 ewtabFn = _mm_setzero_pd();
1560 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1561 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1562 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1563 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
1564 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1566 d = _mm_sub_pd(r30,rswitch);
1567 d = _mm_max_pd(d,_mm_setzero_pd());
1568 d2 = _mm_mul_pd(d,d);
1569 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)))))));
1571 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1573 /* Evaluate switch function */
1574 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1575 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv30,_mm_mul_pd(velec,dsw)) );
1576 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
1580 fscal = _mm_and_pd(fscal,cutoff_mask);
1582 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1584 /* Calculate temporary vectorial force */
1585 tx = _mm_mul_pd(fscal,dx30);
1586 ty = _mm_mul_pd(fscal,dy30);
1587 tz = _mm_mul_pd(fscal,dz30);
1589 /* Update vectorial force */
1590 fix3 = _mm_add_pd(fix3,tx);
1591 fiy3 = _mm_add_pd(fiy3,ty);
1592 fiz3 = _mm_add_pd(fiz3,tz);
1594 fjx0 = _mm_add_pd(fjx0,tx);
1595 fjy0 = _mm_add_pd(fjy0,ty);
1596 fjz0 = _mm_add_pd(fjz0,tz);
1600 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1602 /* Inner loop uses 245 flops */
1605 /* End of innermost loop */
1607 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1608 f+i_coord_offset,fshift+i_shift_offset);
1610 /* Increment number of inner iterations */
1611 inneriter += j_index_end - j_index_start;
1613 /* Outer loop uses 24 flops */
1616 /* Increment number of outer iterations */
1619 /* Update outer/inner flops */
1621 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*245);