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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_sse2_double.h"
48 #include "kernelutil_x86_sse2_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomW3P1_VF_sse2_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: None
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEwSw_VdwNone_GeomW3P1_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;
86 int vdwjidx0A,vdwjidx0B;
87 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
89 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
90 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
91 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
94 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
96 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
97 real rswitch_scalar,d_scalar;
98 __m128d dummy_mask,cutoff_mask;
99 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
100 __m128d one = _mm_set1_pd(1.0);
101 __m128d two = _mm_set1_pd(2.0);
107 jindex = nlist->jindex;
109 shiftidx = nlist->shift;
111 shiftvec = fr->shift_vec[0];
112 fshift = fr->fshift[0];
113 facel = _mm_set1_pd(fr->epsfac);
114 charge = mdatoms->chargeA;
116 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
117 ewtab = fr->ic->tabq_coul_FDV0;
118 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
119 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
121 /* Setup water-specific parameters */
122 inr = nlist->iinr[0];
123 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
124 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
125 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
127 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
128 rcutoff_scalar = fr->rcoulomb;
129 rcutoff = _mm_set1_pd(rcutoff_scalar);
130 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
132 rswitch_scalar = fr->rcoulomb_switch;
133 rswitch = _mm_set1_pd(rswitch_scalar);
134 /* Setup switch parameters */
135 d_scalar = rcutoff_scalar-rswitch_scalar;
136 d = _mm_set1_pd(d_scalar);
137 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
138 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
139 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
140 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
141 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
142 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
144 /* Avoid stupid compiler warnings */
152 /* Start outer loop over neighborlists */
153 for(iidx=0; iidx<nri; iidx++)
155 /* Load shift vector for this list */
156 i_shift_offset = DIM*shiftidx[iidx];
158 /* Load limits for loop over neighbors */
159 j_index_start = jindex[iidx];
160 j_index_end = jindex[iidx+1];
162 /* Get outer coordinate index */
164 i_coord_offset = DIM*inr;
166 /* Load i particle coords and add shift vector */
167 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
168 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
170 fix0 = _mm_setzero_pd();
171 fiy0 = _mm_setzero_pd();
172 fiz0 = _mm_setzero_pd();
173 fix1 = _mm_setzero_pd();
174 fiy1 = _mm_setzero_pd();
175 fiz1 = _mm_setzero_pd();
176 fix2 = _mm_setzero_pd();
177 fiy2 = _mm_setzero_pd();
178 fiz2 = _mm_setzero_pd();
180 /* Reset potential sums */
181 velecsum = _mm_setzero_pd();
183 /* Start inner kernel loop */
184 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
187 /* Get j neighbor index, and coordinate index */
190 j_coord_offsetA = DIM*jnrA;
191 j_coord_offsetB = DIM*jnrB;
193 /* load j atom coordinates */
194 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
197 /* Calculate displacement vector */
198 dx00 = _mm_sub_pd(ix0,jx0);
199 dy00 = _mm_sub_pd(iy0,jy0);
200 dz00 = _mm_sub_pd(iz0,jz0);
201 dx10 = _mm_sub_pd(ix1,jx0);
202 dy10 = _mm_sub_pd(iy1,jy0);
203 dz10 = _mm_sub_pd(iz1,jz0);
204 dx20 = _mm_sub_pd(ix2,jx0);
205 dy20 = _mm_sub_pd(iy2,jy0);
206 dz20 = _mm_sub_pd(iz2,jz0);
208 /* Calculate squared distance and things based on it */
209 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
210 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
211 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
213 rinv00 = gmx_mm_invsqrt_pd(rsq00);
214 rinv10 = gmx_mm_invsqrt_pd(rsq10);
215 rinv20 = gmx_mm_invsqrt_pd(rsq20);
217 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
218 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
219 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
221 /* Load parameters for j particles */
222 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
224 fjx0 = _mm_setzero_pd();
225 fjy0 = _mm_setzero_pd();
226 fjz0 = _mm_setzero_pd();
228 /**************************
229 * CALCULATE INTERACTIONS *
230 **************************/
232 if (gmx_mm_any_lt(rsq00,rcutoff2))
235 r00 = _mm_mul_pd(rsq00,rinv00);
237 /* Compute parameters for interactions between i and j atoms */
238 qq00 = _mm_mul_pd(iq0,jq0);
240 /* EWALD ELECTROSTATICS */
242 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
243 ewrt = _mm_mul_pd(r00,ewtabscale);
244 ewitab = _mm_cvttpd_epi32(ewrt);
245 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
246 ewitab = _mm_slli_epi32(ewitab,2);
247 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
248 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
249 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
250 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
251 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
252 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
253 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
254 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
255 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
256 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
258 d = _mm_sub_pd(r00,rswitch);
259 d = _mm_max_pd(d,_mm_setzero_pd());
260 d2 = _mm_mul_pd(d,d);
261 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)))))));
263 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
265 /* Evaluate switch function */
266 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
267 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
268 velec = _mm_mul_pd(velec,sw);
269 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
271 /* Update potential sum for this i atom from the interaction with this j atom. */
272 velec = _mm_and_pd(velec,cutoff_mask);
273 velecsum = _mm_add_pd(velecsum,velec);
277 fscal = _mm_and_pd(fscal,cutoff_mask);
279 /* Calculate temporary vectorial force */
280 tx = _mm_mul_pd(fscal,dx00);
281 ty = _mm_mul_pd(fscal,dy00);
282 tz = _mm_mul_pd(fscal,dz00);
284 /* Update vectorial force */
285 fix0 = _mm_add_pd(fix0,tx);
286 fiy0 = _mm_add_pd(fiy0,ty);
287 fiz0 = _mm_add_pd(fiz0,tz);
289 fjx0 = _mm_add_pd(fjx0,tx);
290 fjy0 = _mm_add_pd(fjy0,ty);
291 fjz0 = _mm_add_pd(fjz0,tz);
295 /**************************
296 * CALCULATE INTERACTIONS *
297 **************************/
299 if (gmx_mm_any_lt(rsq10,rcutoff2))
302 r10 = _mm_mul_pd(rsq10,rinv10);
304 /* Compute parameters for interactions between i and j atoms */
305 qq10 = _mm_mul_pd(iq1,jq0);
307 /* EWALD ELECTROSTATICS */
309 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
310 ewrt = _mm_mul_pd(r10,ewtabscale);
311 ewitab = _mm_cvttpd_epi32(ewrt);
312 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
313 ewitab = _mm_slli_epi32(ewitab,2);
314 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
315 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
316 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
317 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
318 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
319 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
320 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
321 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
322 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
323 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
325 d = _mm_sub_pd(r10,rswitch);
326 d = _mm_max_pd(d,_mm_setzero_pd());
327 d2 = _mm_mul_pd(d,d);
328 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)))))));
330 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
332 /* Evaluate switch function */
333 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
334 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
335 velec = _mm_mul_pd(velec,sw);
336 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
338 /* Update potential sum for this i atom from the interaction with this j atom. */
339 velec = _mm_and_pd(velec,cutoff_mask);
340 velecsum = _mm_add_pd(velecsum,velec);
344 fscal = _mm_and_pd(fscal,cutoff_mask);
346 /* Calculate temporary vectorial force */
347 tx = _mm_mul_pd(fscal,dx10);
348 ty = _mm_mul_pd(fscal,dy10);
349 tz = _mm_mul_pd(fscal,dz10);
351 /* Update vectorial force */
352 fix1 = _mm_add_pd(fix1,tx);
353 fiy1 = _mm_add_pd(fiy1,ty);
354 fiz1 = _mm_add_pd(fiz1,tz);
356 fjx0 = _mm_add_pd(fjx0,tx);
357 fjy0 = _mm_add_pd(fjy0,ty);
358 fjz0 = _mm_add_pd(fjz0,tz);
362 /**************************
363 * CALCULATE INTERACTIONS *
364 **************************/
366 if (gmx_mm_any_lt(rsq20,rcutoff2))
369 r20 = _mm_mul_pd(rsq20,rinv20);
371 /* Compute parameters for interactions between i and j atoms */
372 qq20 = _mm_mul_pd(iq2,jq0);
374 /* EWALD ELECTROSTATICS */
376 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
377 ewrt = _mm_mul_pd(r20,ewtabscale);
378 ewitab = _mm_cvttpd_epi32(ewrt);
379 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
380 ewitab = _mm_slli_epi32(ewitab,2);
381 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
382 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
383 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
384 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
385 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
386 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
387 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
388 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
389 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
390 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
392 d = _mm_sub_pd(r20,rswitch);
393 d = _mm_max_pd(d,_mm_setzero_pd());
394 d2 = _mm_mul_pd(d,d);
395 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)))))));
397 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
399 /* Evaluate switch function */
400 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
401 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
402 velec = _mm_mul_pd(velec,sw);
403 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
405 /* Update potential sum for this i atom from the interaction with this j atom. */
406 velec = _mm_and_pd(velec,cutoff_mask);
407 velecsum = _mm_add_pd(velecsum,velec);
411 fscal = _mm_and_pd(fscal,cutoff_mask);
413 /* Calculate temporary vectorial force */
414 tx = _mm_mul_pd(fscal,dx20);
415 ty = _mm_mul_pd(fscal,dy20);
416 tz = _mm_mul_pd(fscal,dz20);
418 /* Update vectorial force */
419 fix2 = _mm_add_pd(fix2,tx);
420 fiy2 = _mm_add_pd(fiy2,ty);
421 fiz2 = _mm_add_pd(fiz2,tz);
423 fjx0 = _mm_add_pd(fjx0,tx);
424 fjy0 = _mm_add_pd(fjy0,ty);
425 fjz0 = _mm_add_pd(fjz0,tz);
429 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
431 /* Inner loop uses 198 flops */
438 j_coord_offsetA = DIM*jnrA;
440 /* load j atom coordinates */
441 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
444 /* Calculate displacement vector */
445 dx00 = _mm_sub_pd(ix0,jx0);
446 dy00 = _mm_sub_pd(iy0,jy0);
447 dz00 = _mm_sub_pd(iz0,jz0);
448 dx10 = _mm_sub_pd(ix1,jx0);
449 dy10 = _mm_sub_pd(iy1,jy0);
450 dz10 = _mm_sub_pd(iz1,jz0);
451 dx20 = _mm_sub_pd(ix2,jx0);
452 dy20 = _mm_sub_pd(iy2,jy0);
453 dz20 = _mm_sub_pd(iz2,jz0);
455 /* Calculate squared distance and things based on it */
456 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
457 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
458 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
460 rinv00 = gmx_mm_invsqrt_pd(rsq00);
461 rinv10 = gmx_mm_invsqrt_pd(rsq10);
462 rinv20 = gmx_mm_invsqrt_pd(rsq20);
464 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
465 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
466 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
468 /* Load parameters for j particles */
469 jq0 = _mm_load_sd(charge+jnrA+0);
471 fjx0 = _mm_setzero_pd();
472 fjy0 = _mm_setzero_pd();
473 fjz0 = _mm_setzero_pd();
475 /**************************
476 * CALCULATE INTERACTIONS *
477 **************************/
479 if (gmx_mm_any_lt(rsq00,rcutoff2))
482 r00 = _mm_mul_pd(rsq00,rinv00);
484 /* Compute parameters for interactions between i and j atoms */
485 qq00 = _mm_mul_pd(iq0,jq0);
487 /* EWALD ELECTROSTATICS */
489 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
490 ewrt = _mm_mul_pd(r00,ewtabscale);
491 ewitab = _mm_cvttpd_epi32(ewrt);
492 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
493 ewitab = _mm_slli_epi32(ewitab,2);
494 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
495 ewtabD = _mm_setzero_pd();
496 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
497 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
498 ewtabFn = _mm_setzero_pd();
499 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
500 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
501 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
502 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
503 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
505 d = _mm_sub_pd(r00,rswitch);
506 d = _mm_max_pd(d,_mm_setzero_pd());
507 d2 = _mm_mul_pd(d,d);
508 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)))))));
510 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
512 /* Evaluate switch function */
513 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
514 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
515 velec = _mm_mul_pd(velec,sw);
516 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
518 /* Update potential sum for this i atom from the interaction with this j atom. */
519 velec = _mm_and_pd(velec,cutoff_mask);
520 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
521 velecsum = _mm_add_pd(velecsum,velec);
525 fscal = _mm_and_pd(fscal,cutoff_mask);
527 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
529 /* Calculate temporary vectorial force */
530 tx = _mm_mul_pd(fscal,dx00);
531 ty = _mm_mul_pd(fscal,dy00);
532 tz = _mm_mul_pd(fscal,dz00);
534 /* Update vectorial force */
535 fix0 = _mm_add_pd(fix0,tx);
536 fiy0 = _mm_add_pd(fiy0,ty);
537 fiz0 = _mm_add_pd(fiz0,tz);
539 fjx0 = _mm_add_pd(fjx0,tx);
540 fjy0 = _mm_add_pd(fjy0,ty);
541 fjz0 = _mm_add_pd(fjz0,tz);
545 /**************************
546 * CALCULATE INTERACTIONS *
547 **************************/
549 if (gmx_mm_any_lt(rsq10,rcutoff2))
552 r10 = _mm_mul_pd(rsq10,rinv10);
554 /* Compute parameters for interactions between i and j atoms */
555 qq10 = _mm_mul_pd(iq1,jq0);
557 /* EWALD ELECTROSTATICS */
559 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
560 ewrt = _mm_mul_pd(r10,ewtabscale);
561 ewitab = _mm_cvttpd_epi32(ewrt);
562 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
563 ewitab = _mm_slli_epi32(ewitab,2);
564 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
565 ewtabD = _mm_setzero_pd();
566 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
567 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
568 ewtabFn = _mm_setzero_pd();
569 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
570 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
571 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
572 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
573 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
575 d = _mm_sub_pd(r10,rswitch);
576 d = _mm_max_pd(d,_mm_setzero_pd());
577 d2 = _mm_mul_pd(d,d);
578 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)))))));
580 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
582 /* Evaluate switch function */
583 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
584 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
585 velec = _mm_mul_pd(velec,sw);
586 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
588 /* Update potential sum for this i atom from the interaction with this j atom. */
589 velec = _mm_and_pd(velec,cutoff_mask);
590 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
591 velecsum = _mm_add_pd(velecsum,velec);
595 fscal = _mm_and_pd(fscal,cutoff_mask);
597 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
599 /* Calculate temporary vectorial force */
600 tx = _mm_mul_pd(fscal,dx10);
601 ty = _mm_mul_pd(fscal,dy10);
602 tz = _mm_mul_pd(fscal,dz10);
604 /* Update vectorial force */
605 fix1 = _mm_add_pd(fix1,tx);
606 fiy1 = _mm_add_pd(fiy1,ty);
607 fiz1 = _mm_add_pd(fiz1,tz);
609 fjx0 = _mm_add_pd(fjx0,tx);
610 fjy0 = _mm_add_pd(fjy0,ty);
611 fjz0 = _mm_add_pd(fjz0,tz);
615 /**************************
616 * CALCULATE INTERACTIONS *
617 **************************/
619 if (gmx_mm_any_lt(rsq20,rcutoff2))
622 r20 = _mm_mul_pd(rsq20,rinv20);
624 /* Compute parameters for interactions between i and j atoms */
625 qq20 = _mm_mul_pd(iq2,jq0);
627 /* EWALD ELECTROSTATICS */
629 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
630 ewrt = _mm_mul_pd(r20,ewtabscale);
631 ewitab = _mm_cvttpd_epi32(ewrt);
632 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
633 ewitab = _mm_slli_epi32(ewitab,2);
634 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
635 ewtabD = _mm_setzero_pd();
636 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
637 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
638 ewtabFn = _mm_setzero_pd();
639 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
640 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
641 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
642 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
643 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
645 d = _mm_sub_pd(r20,rswitch);
646 d = _mm_max_pd(d,_mm_setzero_pd());
647 d2 = _mm_mul_pd(d,d);
648 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)))))));
650 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
652 /* Evaluate switch function */
653 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
654 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
655 velec = _mm_mul_pd(velec,sw);
656 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
658 /* Update potential sum for this i atom from the interaction with this j atom. */
659 velec = _mm_and_pd(velec,cutoff_mask);
660 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
661 velecsum = _mm_add_pd(velecsum,velec);
665 fscal = _mm_and_pd(fscal,cutoff_mask);
667 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
669 /* Calculate temporary vectorial force */
670 tx = _mm_mul_pd(fscal,dx20);
671 ty = _mm_mul_pd(fscal,dy20);
672 tz = _mm_mul_pd(fscal,dz20);
674 /* Update vectorial force */
675 fix2 = _mm_add_pd(fix2,tx);
676 fiy2 = _mm_add_pd(fiy2,ty);
677 fiz2 = _mm_add_pd(fiz2,tz);
679 fjx0 = _mm_add_pd(fjx0,tx);
680 fjy0 = _mm_add_pd(fjy0,ty);
681 fjz0 = _mm_add_pd(fjz0,tz);
685 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
687 /* Inner loop uses 198 flops */
690 /* End of innermost loop */
692 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
693 f+i_coord_offset,fshift+i_shift_offset);
696 /* Update potential energies */
697 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
699 /* Increment number of inner iterations */
700 inneriter += j_index_end - j_index_start;
702 /* Outer loop uses 19 flops */
705 /* Increment number of outer iterations */
708 /* Update outer/inner flops */
710 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*198);
713 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomW3P1_F_sse2_double
714 * Electrostatics interaction: Ewald
715 * VdW interaction: None
716 * Geometry: Water3-Particle
717 * Calculate force/pot: Force
720 nb_kernel_ElecEwSw_VdwNone_GeomW3P1_F_sse2_double
721 (t_nblist * gmx_restrict nlist,
722 rvec * gmx_restrict xx,
723 rvec * gmx_restrict ff,
724 t_forcerec * gmx_restrict fr,
725 t_mdatoms * gmx_restrict mdatoms,
726 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
727 t_nrnb * gmx_restrict nrnb)
729 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
730 * just 0 for non-waters.
731 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
732 * jnr indices corresponding to data put in the four positions in the SIMD register.
734 int i_shift_offset,i_coord_offset,outeriter,inneriter;
735 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
737 int j_coord_offsetA,j_coord_offsetB;
738 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
740 real *shiftvec,*fshift,*x,*f;
741 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
743 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
745 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
747 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
748 int vdwjidx0A,vdwjidx0B;
749 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
750 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
751 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
752 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
753 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
756 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
758 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
759 real rswitch_scalar,d_scalar;
760 __m128d dummy_mask,cutoff_mask;
761 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
762 __m128d one = _mm_set1_pd(1.0);
763 __m128d two = _mm_set1_pd(2.0);
769 jindex = nlist->jindex;
771 shiftidx = nlist->shift;
773 shiftvec = fr->shift_vec[0];
774 fshift = fr->fshift[0];
775 facel = _mm_set1_pd(fr->epsfac);
776 charge = mdatoms->chargeA;
778 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
779 ewtab = fr->ic->tabq_coul_FDV0;
780 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
781 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
783 /* Setup water-specific parameters */
784 inr = nlist->iinr[0];
785 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
786 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
787 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
789 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
790 rcutoff_scalar = fr->rcoulomb;
791 rcutoff = _mm_set1_pd(rcutoff_scalar);
792 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
794 rswitch_scalar = fr->rcoulomb_switch;
795 rswitch = _mm_set1_pd(rswitch_scalar);
796 /* Setup switch parameters */
797 d_scalar = rcutoff_scalar-rswitch_scalar;
798 d = _mm_set1_pd(d_scalar);
799 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
800 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
801 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
802 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
803 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
804 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
806 /* Avoid stupid compiler warnings */
814 /* Start outer loop over neighborlists */
815 for(iidx=0; iidx<nri; iidx++)
817 /* Load shift vector for this list */
818 i_shift_offset = DIM*shiftidx[iidx];
820 /* Load limits for loop over neighbors */
821 j_index_start = jindex[iidx];
822 j_index_end = jindex[iidx+1];
824 /* Get outer coordinate index */
826 i_coord_offset = DIM*inr;
828 /* Load i particle coords and add shift vector */
829 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
830 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
832 fix0 = _mm_setzero_pd();
833 fiy0 = _mm_setzero_pd();
834 fiz0 = _mm_setzero_pd();
835 fix1 = _mm_setzero_pd();
836 fiy1 = _mm_setzero_pd();
837 fiz1 = _mm_setzero_pd();
838 fix2 = _mm_setzero_pd();
839 fiy2 = _mm_setzero_pd();
840 fiz2 = _mm_setzero_pd();
842 /* Start inner kernel loop */
843 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
846 /* Get j neighbor index, and coordinate index */
849 j_coord_offsetA = DIM*jnrA;
850 j_coord_offsetB = DIM*jnrB;
852 /* load j atom coordinates */
853 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
856 /* Calculate displacement vector */
857 dx00 = _mm_sub_pd(ix0,jx0);
858 dy00 = _mm_sub_pd(iy0,jy0);
859 dz00 = _mm_sub_pd(iz0,jz0);
860 dx10 = _mm_sub_pd(ix1,jx0);
861 dy10 = _mm_sub_pd(iy1,jy0);
862 dz10 = _mm_sub_pd(iz1,jz0);
863 dx20 = _mm_sub_pd(ix2,jx0);
864 dy20 = _mm_sub_pd(iy2,jy0);
865 dz20 = _mm_sub_pd(iz2,jz0);
867 /* Calculate squared distance and things based on it */
868 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
869 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
870 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
872 rinv00 = gmx_mm_invsqrt_pd(rsq00);
873 rinv10 = gmx_mm_invsqrt_pd(rsq10);
874 rinv20 = gmx_mm_invsqrt_pd(rsq20);
876 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
877 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
878 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
880 /* Load parameters for j particles */
881 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
883 fjx0 = _mm_setzero_pd();
884 fjy0 = _mm_setzero_pd();
885 fjz0 = _mm_setzero_pd();
887 /**************************
888 * CALCULATE INTERACTIONS *
889 **************************/
891 if (gmx_mm_any_lt(rsq00,rcutoff2))
894 r00 = _mm_mul_pd(rsq00,rinv00);
896 /* Compute parameters for interactions between i and j atoms */
897 qq00 = _mm_mul_pd(iq0,jq0);
899 /* EWALD ELECTROSTATICS */
901 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
902 ewrt = _mm_mul_pd(r00,ewtabscale);
903 ewitab = _mm_cvttpd_epi32(ewrt);
904 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
905 ewitab = _mm_slli_epi32(ewitab,2);
906 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
907 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
908 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
909 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
910 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
911 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
912 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
913 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
914 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
915 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
917 d = _mm_sub_pd(r00,rswitch);
918 d = _mm_max_pd(d,_mm_setzero_pd());
919 d2 = _mm_mul_pd(d,d);
920 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)))))));
922 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
924 /* Evaluate switch function */
925 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
926 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
927 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
931 fscal = _mm_and_pd(fscal,cutoff_mask);
933 /* Calculate temporary vectorial force */
934 tx = _mm_mul_pd(fscal,dx00);
935 ty = _mm_mul_pd(fscal,dy00);
936 tz = _mm_mul_pd(fscal,dz00);
938 /* Update vectorial force */
939 fix0 = _mm_add_pd(fix0,tx);
940 fiy0 = _mm_add_pd(fiy0,ty);
941 fiz0 = _mm_add_pd(fiz0,tz);
943 fjx0 = _mm_add_pd(fjx0,tx);
944 fjy0 = _mm_add_pd(fjy0,ty);
945 fjz0 = _mm_add_pd(fjz0,tz);
949 /**************************
950 * CALCULATE INTERACTIONS *
951 **************************/
953 if (gmx_mm_any_lt(rsq10,rcutoff2))
956 r10 = _mm_mul_pd(rsq10,rinv10);
958 /* Compute parameters for interactions between i and j atoms */
959 qq10 = _mm_mul_pd(iq1,jq0);
961 /* EWALD ELECTROSTATICS */
963 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
964 ewrt = _mm_mul_pd(r10,ewtabscale);
965 ewitab = _mm_cvttpd_epi32(ewrt);
966 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
967 ewitab = _mm_slli_epi32(ewitab,2);
968 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
969 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
970 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
971 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
972 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
973 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
974 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
975 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
976 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
977 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
979 d = _mm_sub_pd(r10,rswitch);
980 d = _mm_max_pd(d,_mm_setzero_pd());
981 d2 = _mm_mul_pd(d,d);
982 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)))))));
984 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
986 /* Evaluate switch function */
987 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
988 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
989 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
993 fscal = _mm_and_pd(fscal,cutoff_mask);
995 /* Calculate temporary vectorial force */
996 tx = _mm_mul_pd(fscal,dx10);
997 ty = _mm_mul_pd(fscal,dy10);
998 tz = _mm_mul_pd(fscal,dz10);
1000 /* Update vectorial force */
1001 fix1 = _mm_add_pd(fix1,tx);
1002 fiy1 = _mm_add_pd(fiy1,ty);
1003 fiz1 = _mm_add_pd(fiz1,tz);
1005 fjx0 = _mm_add_pd(fjx0,tx);
1006 fjy0 = _mm_add_pd(fjy0,ty);
1007 fjz0 = _mm_add_pd(fjz0,tz);
1011 /**************************
1012 * CALCULATE INTERACTIONS *
1013 **************************/
1015 if (gmx_mm_any_lt(rsq20,rcutoff2))
1018 r20 = _mm_mul_pd(rsq20,rinv20);
1020 /* Compute parameters for interactions between i and j atoms */
1021 qq20 = _mm_mul_pd(iq2,jq0);
1023 /* EWALD ELECTROSTATICS */
1025 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1026 ewrt = _mm_mul_pd(r20,ewtabscale);
1027 ewitab = _mm_cvttpd_epi32(ewrt);
1028 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1029 ewitab = _mm_slli_epi32(ewitab,2);
1030 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1031 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1032 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1033 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1034 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
1035 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1036 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1037 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1038 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
1039 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1041 d = _mm_sub_pd(r20,rswitch);
1042 d = _mm_max_pd(d,_mm_setzero_pd());
1043 d2 = _mm_mul_pd(d,d);
1044 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)))))));
1046 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1048 /* Evaluate switch function */
1049 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1050 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
1051 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1055 fscal = _mm_and_pd(fscal,cutoff_mask);
1057 /* Calculate temporary vectorial force */
1058 tx = _mm_mul_pd(fscal,dx20);
1059 ty = _mm_mul_pd(fscal,dy20);
1060 tz = _mm_mul_pd(fscal,dz20);
1062 /* Update vectorial force */
1063 fix2 = _mm_add_pd(fix2,tx);
1064 fiy2 = _mm_add_pd(fiy2,ty);
1065 fiz2 = _mm_add_pd(fiz2,tz);
1067 fjx0 = _mm_add_pd(fjx0,tx);
1068 fjy0 = _mm_add_pd(fjy0,ty);
1069 fjz0 = _mm_add_pd(fjz0,tz);
1073 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1075 /* Inner loop uses 189 flops */
1078 if(jidx<j_index_end)
1082 j_coord_offsetA = DIM*jnrA;
1084 /* load j atom coordinates */
1085 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1088 /* Calculate displacement vector */
1089 dx00 = _mm_sub_pd(ix0,jx0);
1090 dy00 = _mm_sub_pd(iy0,jy0);
1091 dz00 = _mm_sub_pd(iz0,jz0);
1092 dx10 = _mm_sub_pd(ix1,jx0);
1093 dy10 = _mm_sub_pd(iy1,jy0);
1094 dz10 = _mm_sub_pd(iz1,jz0);
1095 dx20 = _mm_sub_pd(ix2,jx0);
1096 dy20 = _mm_sub_pd(iy2,jy0);
1097 dz20 = _mm_sub_pd(iz2,jz0);
1099 /* Calculate squared distance and things based on it */
1100 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1101 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1102 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1104 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1105 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1106 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1108 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1109 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1110 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1112 /* Load parameters for j particles */
1113 jq0 = _mm_load_sd(charge+jnrA+0);
1115 fjx0 = _mm_setzero_pd();
1116 fjy0 = _mm_setzero_pd();
1117 fjz0 = _mm_setzero_pd();
1119 /**************************
1120 * CALCULATE INTERACTIONS *
1121 **************************/
1123 if (gmx_mm_any_lt(rsq00,rcutoff2))
1126 r00 = _mm_mul_pd(rsq00,rinv00);
1128 /* Compute parameters for interactions between i and j atoms */
1129 qq00 = _mm_mul_pd(iq0,jq0);
1131 /* EWALD ELECTROSTATICS */
1133 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1134 ewrt = _mm_mul_pd(r00,ewtabscale);
1135 ewitab = _mm_cvttpd_epi32(ewrt);
1136 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1137 ewitab = _mm_slli_epi32(ewitab,2);
1138 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1139 ewtabD = _mm_setzero_pd();
1140 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1141 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1142 ewtabFn = _mm_setzero_pd();
1143 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1144 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1145 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1146 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
1147 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1149 d = _mm_sub_pd(r00,rswitch);
1150 d = _mm_max_pd(d,_mm_setzero_pd());
1151 d2 = _mm_mul_pd(d,d);
1152 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)))))));
1154 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1156 /* Evaluate switch function */
1157 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1158 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
1159 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1163 fscal = _mm_and_pd(fscal,cutoff_mask);
1165 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1167 /* Calculate temporary vectorial force */
1168 tx = _mm_mul_pd(fscal,dx00);
1169 ty = _mm_mul_pd(fscal,dy00);
1170 tz = _mm_mul_pd(fscal,dz00);
1172 /* Update vectorial force */
1173 fix0 = _mm_add_pd(fix0,tx);
1174 fiy0 = _mm_add_pd(fiy0,ty);
1175 fiz0 = _mm_add_pd(fiz0,tz);
1177 fjx0 = _mm_add_pd(fjx0,tx);
1178 fjy0 = _mm_add_pd(fjy0,ty);
1179 fjz0 = _mm_add_pd(fjz0,tz);
1183 /**************************
1184 * CALCULATE INTERACTIONS *
1185 **************************/
1187 if (gmx_mm_any_lt(rsq10,rcutoff2))
1190 r10 = _mm_mul_pd(rsq10,rinv10);
1192 /* Compute parameters for interactions between i and j atoms */
1193 qq10 = _mm_mul_pd(iq1,jq0);
1195 /* EWALD ELECTROSTATICS */
1197 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1198 ewrt = _mm_mul_pd(r10,ewtabscale);
1199 ewitab = _mm_cvttpd_epi32(ewrt);
1200 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1201 ewitab = _mm_slli_epi32(ewitab,2);
1202 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1203 ewtabD = _mm_setzero_pd();
1204 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1205 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1206 ewtabFn = _mm_setzero_pd();
1207 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1208 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1209 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1210 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
1211 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1213 d = _mm_sub_pd(r10,rswitch);
1214 d = _mm_max_pd(d,_mm_setzero_pd());
1215 d2 = _mm_mul_pd(d,d);
1216 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)))))));
1218 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1220 /* Evaluate switch function */
1221 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1222 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
1223 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1227 fscal = _mm_and_pd(fscal,cutoff_mask);
1229 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1231 /* Calculate temporary vectorial force */
1232 tx = _mm_mul_pd(fscal,dx10);
1233 ty = _mm_mul_pd(fscal,dy10);
1234 tz = _mm_mul_pd(fscal,dz10);
1236 /* Update vectorial force */
1237 fix1 = _mm_add_pd(fix1,tx);
1238 fiy1 = _mm_add_pd(fiy1,ty);
1239 fiz1 = _mm_add_pd(fiz1,tz);
1241 fjx0 = _mm_add_pd(fjx0,tx);
1242 fjy0 = _mm_add_pd(fjy0,ty);
1243 fjz0 = _mm_add_pd(fjz0,tz);
1247 /**************************
1248 * CALCULATE INTERACTIONS *
1249 **************************/
1251 if (gmx_mm_any_lt(rsq20,rcutoff2))
1254 r20 = _mm_mul_pd(rsq20,rinv20);
1256 /* Compute parameters for interactions between i and j atoms */
1257 qq20 = _mm_mul_pd(iq2,jq0);
1259 /* EWALD ELECTROSTATICS */
1261 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1262 ewrt = _mm_mul_pd(r20,ewtabscale);
1263 ewitab = _mm_cvttpd_epi32(ewrt);
1264 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1265 ewitab = _mm_slli_epi32(ewitab,2);
1266 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1267 ewtabD = _mm_setzero_pd();
1268 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1269 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1270 ewtabFn = _mm_setzero_pd();
1271 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1272 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1273 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1274 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
1275 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1277 d = _mm_sub_pd(r20,rswitch);
1278 d = _mm_max_pd(d,_mm_setzero_pd());
1279 d2 = _mm_mul_pd(d,d);
1280 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)))))));
1282 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1284 /* Evaluate switch function */
1285 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1286 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
1287 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1291 fscal = _mm_and_pd(fscal,cutoff_mask);
1293 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1295 /* Calculate temporary vectorial force */
1296 tx = _mm_mul_pd(fscal,dx20);
1297 ty = _mm_mul_pd(fscal,dy20);
1298 tz = _mm_mul_pd(fscal,dz20);
1300 /* Update vectorial force */
1301 fix2 = _mm_add_pd(fix2,tx);
1302 fiy2 = _mm_add_pd(fiy2,ty);
1303 fiz2 = _mm_add_pd(fiz2,tz);
1305 fjx0 = _mm_add_pd(fjx0,tx);
1306 fjy0 = _mm_add_pd(fjy0,ty);
1307 fjz0 = _mm_add_pd(fjz0,tz);
1311 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1313 /* Inner loop uses 189 flops */
1316 /* End of innermost loop */
1318 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1319 f+i_coord_offset,fshift+i_shift_offset);
1321 /* Increment number of inner iterations */
1322 inneriter += j_index_end - j_index_start;
1324 /* Outer loop uses 18 flops */
1327 /* Increment number of outer iterations */
1330 /* Update outer/inner flops */
1332 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*189);