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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_GeomP1P1_VF_sse2_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LennardJones
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_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;
82 int vdwjidx0A,vdwjidx0B;
83 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
84 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
85 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
88 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
91 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
92 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
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;
115 nvdwtype = fr->ntype;
117 vdwtype = mdatoms->typeA;
119 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
120 ewtab = fr->ic->tabq_coul_FDV0;
121 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
122 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
124 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
125 rcutoff_scalar = fr->rcoulomb;
126 rcutoff = _mm_set1_pd(rcutoff_scalar);
127 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
129 rswitch_scalar = fr->rcoulomb_switch;
130 rswitch = _mm_set1_pd(rswitch_scalar);
131 /* Setup switch parameters */
132 d_scalar = rcutoff_scalar-rswitch_scalar;
133 d = _mm_set1_pd(d_scalar);
134 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
135 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
136 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
137 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
138 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
139 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
141 /* Avoid stupid compiler warnings */
149 /* Start outer loop over neighborlists */
150 for(iidx=0; iidx<nri; iidx++)
152 /* Load shift vector for this list */
153 i_shift_offset = DIM*shiftidx[iidx];
155 /* Load limits for loop over neighbors */
156 j_index_start = jindex[iidx];
157 j_index_end = jindex[iidx+1];
159 /* Get outer coordinate index */
161 i_coord_offset = DIM*inr;
163 /* Load i particle coords and add shift vector */
164 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
166 fix0 = _mm_setzero_pd();
167 fiy0 = _mm_setzero_pd();
168 fiz0 = _mm_setzero_pd();
170 /* Load parameters for i particles */
171 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
172 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
174 /* Reset potential sums */
175 velecsum = _mm_setzero_pd();
176 vvdwsum = _mm_setzero_pd();
178 /* Start inner kernel loop */
179 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
182 /* Get j neighbor index, and coordinate index */
185 j_coord_offsetA = DIM*jnrA;
186 j_coord_offsetB = DIM*jnrB;
188 /* load j atom coordinates */
189 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
192 /* Calculate displacement vector */
193 dx00 = _mm_sub_pd(ix0,jx0);
194 dy00 = _mm_sub_pd(iy0,jy0);
195 dz00 = _mm_sub_pd(iz0,jz0);
197 /* Calculate squared distance and things based on it */
198 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
200 rinv00 = gmx_mm_invsqrt_pd(rsq00);
202 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
204 /* Load parameters for j particles */
205 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
206 vdwjidx0A = 2*vdwtype[jnrA+0];
207 vdwjidx0B = 2*vdwtype[jnrB+0];
209 /**************************
210 * CALCULATE INTERACTIONS *
211 **************************/
213 if (gmx_mm_any_lt(rsq00,rcutoff2))
216 r00 = _mm_mul_pd(rsq00,rinv00);
218 /* Compute parameters for interactions between i and j atoms */
219 qq00 = _mm_mul_pd(iq0,jq0);
220 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
221 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
223 /* EWALD ELECTROSTATICS */
225 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
226 ewrt = _mm_mul_pd(r00,ewtabscale);
227 ewitab = _mm_cvttpd_epi32(ewrt);
228 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
229 ewitab = _mm_slli_epi32(ewitab,2);
230 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
231 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
232 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
233 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
234 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
235 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
236 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
237 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
238 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
239 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
241 /* LENNARD-JONES DISPERSION/REPULSION */
243 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
244 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
245 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
246 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
247 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
249 d = _mm_sub_pd(r00,rswitch);
250 d = _mm_max_pd(d,_mm_setzero_pd());
251 d2 = _mm_mul_pd(d,d);
252 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)))))));
254 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
256 /* Evaluate switch function */
257 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
258 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
259 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
260 velec = _mm_mul_pd(velec,sw);
261 vvdw = _mm_mul_pd(vvdw,sw);
262 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
264 /* Update potential sum for this i atom from the interaction with this j atom. */
265 velec = _mm_and_pd(velec,cutoff_mask);
266 velecsum = _mm_add_pd(velecsum,velec);
267 vvdw = _mm_and_pd(vvdw,cutoff_mask);
268 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
270 fscal = _mm_add_pd(felec,fvdw);
272 fscal = _mm_and_pd(fscal,cutoff_mask);
274 /* Calculate temporary vectorial force */
275 tx = _mm_mul_pd(fscal,dx00);
276 ty = _mm_mul_pd(fscal,dy00);
277 tz = _mm_mul_pd(fscal,dz00);
279 /* Update vectorial force */
280 fix0 = _mm_add_pd(fix0,tx);
281 fiy0 = _mm_add_pd(fiy0,ty);
282 fiz0 = _mm_add_pd(fiz0,tz);
284 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
288 /* Inner loop uses 83 flops */
295 j_coord_offsetA = DIM*jnrA;
297 /* load j atom coordinates */
298 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
301 /* Calculate displacement vector */
302 dx00 = _mm_sub_pd(ix0,jx0);
303 dy00 = _mm_sub_pd(iy0,jy0);
304 dz00 = _mm_sub_pd(iz0,jz0);
306 /* Calculate squared distance and things based on it */
307 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
309 rinv00 = gmx_mm_invsqrt_pd(rsq00);
311 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
313 /* Load parameters for j particles */
314 jq0 = _mm_load_sd(charge+jnrA+0);
315 vdwjidx0A = 2*vdwtype[jnrA+0];
317 /**************************
318 * CALCULATE INTERACTIONS *
319 **************************/
321 if (gmx_mm_any_lt(rsq00,rcutoff2))
324 r00 = _mm_mul_pd(rsq00,rinv00);
326 /* Compute parameters for interactions between i and j atoms */
327 qq00 = _mm_mul_pd(iq0,jq0);
328 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
330 /* EWALD ELECTROSTATICS */
332 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
333 ewrt = _mm_mul_pd(r00,ewtabscale);
334 ewitab = _mm_cvttpd_epi32(ewrt);
335 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
336 ewitab = _mm_slli_epi32(ewitab,2);
337 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
338 ewtabD = _mm_setzero_pd();
339 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
340 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
341 ewtabFn = _mm_setzero_pd();
342 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
343 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
344 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
345 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
346 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
348 /* LENNARD-JONES DISPERSION/REPULSION */
350 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
351 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
352 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
353 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
354 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
356 d = _mm_sub_pd(r00,rswitch);
357 d = _mm_max_pd(d,_mm_setzero_pd());
358 d2 = _mm_mul_pd(d,d);
359 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)))))));
361 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
363 /* Evaluate switch function */
364 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
365 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
366 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
367 velec = _mm_mul_pd(velec,sw);
368 vvdw = _mm_mul_pd(vvdw,sw);
369 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
371 /* Update potential sum for this i atom from the interaction with this j atom. */
372 velec = _mm_and_pd(velec,cutoff_mask);
373 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
374 velecsum = _mm_add_pd(velecsum,velec);
375 vvdw = _mm_and_pd(vvdw,cutoff_mask);
376 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
377 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
379 fscal = _mm_add_pd(felec,fvdw);
381 fscal = _mm_and_pd(fscal,cutoff_mask);
383 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
385 /* Calculate temporary vectorial force */
386 tx = _mm_mul_pd(fscal,dx00);
387 ty = _mm_mul_pd(fscal,dy00);
388 tz = _mm_mul_pd(fscal,dz00);
390 /* Update vectorial force */
391 fix0 = _mm_add_pd(fix0,tx);
392 fiy0 = _mm_add_pd(fiy0,ty);
393 fiz0 = _mm_add_pd(fiz0,tz);
395 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
399 /* Inner loop uses 83 flops */
402 /* End of innermost loop */
404 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
405 f+i_coord_offset,fshift+i_shift_offset);
408 /* Update potential energies */
409 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
410 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
412 /* Increment number of inner iterations */
413 inneriter += j_index_end - j_index_start;
415 /* Outer loop uses 9 flops */
418 /* Increment number of outer iterations */
421 /* Update outer/inner flops */
423 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*83);
426 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_F_sse2_double
427 * Electrostatics interaction: Ewald
428 * VdW interaction: LennardJones
429 * Geometry: Particle-Particle
430 * Calculate force/pot: Force
433 nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_F_sse2_double
434 (t_nblist * gmx_restrict nlist,
435 rvec * gmx_restrict xx,
436 rvec * gmx_restrict ff,
437 t_forcerec * gmx_restrict fr,
438 t_mdatoms * gmx_restrict mdatoms,
439 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
440 t_nrnb * gmx_restrict nrnb)
442 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
443 * just 0 for non-waters.
444 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
445 * jnr indices corresponding to data put in the four positions in the SIMD register.
447 int i_shift_offset,i_coord_offset,outeriter,inneriter;
448 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
450 int j_coord_offsetA,j_coord_offsetB;
451 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
453 real *shiftvec,*fshift,*x,*f;
454 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
456 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
457 int vdwjidx0A,vdwjidx0B;
458 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
459 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
460 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
463 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
466 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
467 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
469 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
471 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
472 real rswitch_scalar,d_scalar;
473 __m128d dummy_mask,cutoff_mask;
474 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
475 __m128d one = _mm_set1_pd(1.0);
476 __m128d two = _mm_set1_pd(2.0);
482 jindex = nlist->jindex;
484 shiftidx = nlist->shift;
486 shiftvec = fr->shift_vec[0];
487 fshift = fr->fshift[0];
488 facel = _mm_set1_pd(fr->epsfac);
489 charge = mdatoms->chargeA;
490 nvdwtype = fr->ntype;
492 vdwtype = mdatoms->typeA;
494 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
495 ewtab = fr->ic->tabq_coul_FDV0;
496 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
497 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
499 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
500 rcutoff_scalar = fr->rcoulomb;
501 rcutoff = _mm_set1_pd(rcutoff_scalar);
502 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
504 rswitch_scalar = fr->rcoulomb_switch;
505 rswitch = _mm_set1_pd(rswitch_scalar);
506 /* Setup switch parameters */
507 d_scalar = rcutoff_scalar-rswitch_scalar;
508 d = _mm_set1_pd(d_scalar);
509 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
510 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
511 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
512 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
513 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
514 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
516 /* Avoid stupid compiler warnings */
524 /* Start outer loop over neighborlists */
525 for(iidx=0; iidx<nri; iidx++)
527 /* Load shift vector for this list */
528 i_shift_offset = DIM*shiftidx[iidx];
530 /* Load limits for loop over neighbors */
531 j_index_start = jindex[iidx];
532 j_index_end = jindex[iidx+1];
534 /* Get outer coordinate index */
536 i_coord_offset = DIM*inr;
538 /* Load i particle coords and add shift vector */
539 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
541 fix0 = _mm_setzero_pd();
542 fiy0 = _mm_setzero_pd();
543 fiz0 = _mm_setzero_pd();
545 /* Load parameters for i particles */
546 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
547 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
549 /* Start inner kernel loop */
550 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
553 /* Get j neighbor index, and coordinate index */
556 j_coord_offsetA = DIM*jnrA;
557 j_coord_offsetB = DIM*jnrB;
559 /* load j atom coordinates */
560 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
563 /* Calculate displacement vector */
564 dx00 = _mm_sub_pd(ix0,jx0);
565 dy00 = _mm_sub_pd(iy0,jy0);
566 dz00 = _mm_sub_pd(iz0,jz0);
568 /* Calculate squared distance and things based on it */
569 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
571 rinv00 = gmx_mm_invsqrt_pd(rsq00);
573 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
575 /* Load parameters for j particles */
576 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
577 vdwjidx0A = 2*vdwtype[jnrA+0];
578 vdwjidx0B = 2*vdwtype[jnrB+0];
580 /**************************
581 * CALCULATE INTERACTIONS *
582 **************************/
584 if (gmx_mm_any_lt(rsq00,rcutoff2))
587 r00 = _mm_mul_pd(rsq00,rinv00);
589 /* Compute parameters for interactions between i and j atoms */
590 qq00 = _mm_mul_pd(iq0,jq0);
591 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
592 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
594 /* EWALD ELECTROSTATICS */
596 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
597 ewrt = _mm_mul_pd(r00,ewtabscale);
598 ewitab = _mm_cvttpd_epi32(ewrt);
599 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
600 ewitab = _mm_slli_epi32(ewitab,2);
601 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
602 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
603 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
604 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
605 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
606 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
607 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
608 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
609 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
610 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
612 /* LENNARD-JONES DISPERSION/REPULSION */
614 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
615 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
616 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
617 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
618 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
620 d = _mm_sub_pd(r00,rswitch);
621 d = _mm_max_pd(d,_mm_setzero_pd());
622 d2 = _mm_mul_pd(d,d);
623 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)))))));
625 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
627 /* Evaluate switch function */
628 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
629 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
630 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
631 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
633 fscal = _mm_add_pd(felec,fvdw);
635 fscal = _mm_and_pd(fscal,cutoff_mask);
637 /* Calculate temporary vectorial force */
638 tx = _mm_mul_pd(fscal,dx00);
639 ty = _mm_mul_pd(fscal,dy00);
640 tz = _mm_mul_pd(fscal,dz00);
642 /* Update vectorial force */
643 fix0 = _mm_add_pd(fix0,tx);
644 fiy0 = _mm_add_pd(fiy0,ty);
645 fiz0 = _mm_add_pd(fiz0,tz);
647 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
651 /* Inner loop uses 77 flops */
658 j_coord_offsetA = DIM*jnrA;
660 /* load j atom coordinates */
661 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
664 /* Calculate displacement vector */
665 dx00 = _mm_sub_pd(ix0,jx0);
666 dy00 = _mm_sub_pd(iy0,jy0);
667 dz00 = _mm_sub_pd(iz0,jz0);
669 /* Calculate squared distance and things based on it */
670 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
672 rinv00 = gmx_mm_invsqrt_pd(rsq00);
674 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
676 /* Load parameters for j particles */
677 jq0 = _mm_load_sd(charge+jnrA+0);
678 vdwjidx0A = 2*vdwtype[jnrA+0];
680 /**************************
681 * CALCULATE INTERACTIONS *
682 **************************/
684 if (gmx_mm_any_lt(rsq00,rcutoff2))
687 r00 = _mm_mul_pd(rsq00,rinv00);
689 /* Compute parameters for interactions between i and j atoms */
690 qq00 = _mm_mul_pd(iq0,jq0);
691 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
693 /* EWALD ELECTROSTATICS */
695 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
696 ewrt = _mm_mul_pd(r00,ewtabscale);
697 ewitab = _mm_cvttpd_epi32(ewrt);
698 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
699 ewitab = _mm_slli_epi32(ewitab,2);
700 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
701 ewtabD = _mm_setzero_pd();
702 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
703 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
704 ewtabFn = _mm_setzero_pd();
705 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
706 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
707 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
708 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
709 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
711 /* LENNARD-JONES DISPERSION/REPULSION */
713 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
714 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
715 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
716 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
717 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
719 d = _mm_sub_pd(r00,rswitch);
720 d = _mm_max_pd(d,_mm_setzero_pd());
721 d2 = _mm_mul_pd(d,d);
722 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)))))));
724 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
726 /* Evaluate switch function */
727 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
728 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
729 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
730 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
732 fscal = _mm_add_pd(felec,fvdw);
734 fscal = _mm_and_pd(fscal,cutoff_mask);
736 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
738 /* Calculate temporary vectorial force */
739 tx = _mm_mul_pd(fscal,dx00);
740 ty = _mm_mul_pd(fscal,dy00);
741 tz = _mm_mul_pd(fscal,dz00);
743 /* Update vectorial force */
744 fix0 = _mm_add_pd(fix0,tx);
745 fiy0 = _mm_add_pd(fiy0,ty);
746 fiz0 = _mm_add_pd(fiz0,tz);
748 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
752 /* Inner loop uses 77 flops */
755 /* End of innermost loop */
757 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
758 f+i_coord_offset,fshift+i_shift_offset);
760 /* Increment number of inner iterations */
761 inneriter += j_index_end - j_index_start;
763 /* Outer loop uses 7 flops */
766 /* Increment number of outer iterations */
769 /* Update outer/inner flops */
771 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*77);