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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_sse2_double.h"
50 #include "kernelutil_x86_sse2_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_VF_sse2_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LennardJones
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_VF_sse2_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
84 int vdwjidx0A,vdwjidx0B;
85 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
86 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
87 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
90 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
93 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
94 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
96 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
98 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
99 real rswitch_scalar,d_scalar;
100 __m128d dummy_mask,cutoff_mask;
101 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
102 __m128d one = _mm_set1_pd(1.0);
103 __m128d two = _mm_set1_pd(2.0);
109 jindex = nlist->jindex;
111 shiftidx = nlist->shift;
113 shiftvec = fr->shift_vec[0];
114 fshift = fr->fshift[0];
115 facel = _mm_set1_pd(fr->epsfac);
116 charge = mdatoms->chargeA;
117 nvdwtype = fr->ntype;
119 vdwtype = mdatoms->typeA;
121 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
122 ewtab = fr->ic->tabq_coul_FDV0;
123 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
124 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
126 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
127 rcutoff_scalar = fr->rcoulomb;
128 rcutoff = _mm_set1_pd(rcutoff_scalar);
129 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
131 rswitch_scalar = fr->rcoulomb_switch;
132 rswitch = _mm_set1_pd(rswitch_scalar);
133 /* Setup switch parameters */
134 d_scalar = rcutoff_scalar-rswitch_scalar;
135 d = _mm_set1_pd(d_scalar);
136 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
137 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
138 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
139 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
140 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
141 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
143 /* Avoid stupid compiler warnings */
151 /* Start outer loop over neighborlists */
152 for(iidx=0; iidx<nri; iidx++)
154 /* Load shift vector for this list */
155 i_shift_offset = DIM*shiftidx[iidx];
157 /* Load limits for loop over neighbors */
158 j_index_start = jindex[iidx];
159 j_index_end = jindex[iidx+1];
161 /* Get outer coordinate index */
163 i_coord_offset = DIM*inr;
165 /* Load i particle coords and add shift vector */
166 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
168 fix0 = _mm_setzero_pd();
169 fiy0 = _mm_setzero_pd();
170 fiz0 = _mm_setzero_pd();
172 /* Load parameters for i particles */
173 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
174 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
176 /* Reset potential sums */
177 velecsum = _mm_setzero_pd();
178 vvdwsum = _mm_setzero_pd();
180 /* Start inner kernel loop */
181 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
184 /* Get j neighbor index, and coordinate index */
187 j_coord_offsetA = DIM*jnrA;
188 j_coord_offsetB = DIM*jnrB;
190 /* load j atom coordinates */
191 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
194 /* Calculate displacement vector */
195 dx00 = _mm_sub_pd(ix0,jx0);
196 dy00 = _mm_sub_pd(iy0,jy0);
197 dz00 = _mm_sub_pd(iz0,jz0);
199 /* Calculate squared distance and things based on it */
200 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
202 rinv00 = gmx_mm_invsqrt_pd(rsq00);
204 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
206 /* Load parameters for j particles */
207 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
208 vdwjidx0A = 2*vdwtype[jnrA+0];
209 vdwjidx0B = 2*vdwtype[jnrB+0];
211 /**************************
212 * CALCULATE INTERACTIONS *
213 **************************/
215 if (gmx_mm_any_lt(rsq00,rcutoff2))
218 r00 = _mm_mul_pd(rsq00,rinv00);
220 /* Compute parameters for interactions between i and j atoms */
221 qq00 = _mm_mul_pd(iq0,jq0);
222 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
223 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
225 /* EWALD ELECTROSTATICS */
227 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
228 ewrt = _mm_mul_pd(r00,ewtabscale);
229 ewitab = _mm_cvttpd_epi32(ewrt);
230 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
231 ewitab = _mm_slli_epi32(ewitab,2);
232 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
233 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
234 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
235 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
236 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
237 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
238 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
239 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
240 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
241 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
243 /* LENNARD-JONES DISPERSION/REPULSION */
245 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
246 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
247 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
248 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
249 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
251 d = _mm_sub_pd(r00,rswitch);
252 d = _mm_max_pd(d,_mm_setzero_pd());
253 d2 = _mm_mul_pd(d,d);
254 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)))))));
256 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
258 /* Evaluate switch function */
259 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
260 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
261 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
262 velec = _mm_mul_pd(velec,sw);
263 vvdw = _mm_mul_pd(vvdw,sw);
264 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
266 /* Update potential sum for this i atom from the interaction with this j atom. */
267 velec = _mm_and_pd(velec,cutoff_mask);
268 velecsum = _mm_add_pd(velecsum,velec);
269 vvdw = _mm_and_pd(vvdw,cutoff_mask);
270 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
272 fscal = _mm_add_pd(felec,fvdw);
274 fscal = _mm_and_pd(fscal,cutoff_mask);
276 /* Calculate temporary vectorial force */
277 tx = _mm_mul_pd(fscal,dx00);
278 ty = _mm_mul_pd(fscal,dy00);
279 tz = _mm_mul_pd(fscal,dz00);
281 /* Update vectorial force */
282 fix0 = _mm_add_pd(fix0,tx);
283 fiy0 = _mm_add_pd(fiy0,ty);
284 fiz0 = _mm_add_pd(fiz0,tz);
286 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
290 /* Inner loop uses 83 flops */
297 j_coord_offsetA = DIM*jnrA;
299 /* load j atom coordinates */
300 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
303 /* Calculate displacement vector */
304 dx00 = _mm_sub_pd(ix0,jx0);
305 dy00 = _mm_sub_pd(iy0,jy0);
306 dz00 = _mm_sub_pd(iz0,jz0);
308 /* Calculate squared distance and things based on it */
309 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
311 rinv00 = gmx_mm_invsqrt_pd(rsq00);
313 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
315 /* Load parameters for j particles */
316 jq0 = _mm_load_sd(charge+jnrA+0);
317 vdwjidx0A = 2*vdwtype[jnrA+0];
319 /**************************
320 * CALCULATE INTERACTIONS *
321 **************************/
323 if (gmx_mm_any_lt(rsq00,rcutoff2))
326 r00 = _mm_mul_pd(rsq00,rinv00);
328 /* Compute parameters for interactions between i and j atoms */
329 qq00 = _mm_mul_pd(iq0,jq0);
330 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
332 /* EWALD ELECTROSTATICS */
334 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
335 ewrt = _mm_mul_pd(r00,ewtabscale);
336 ewitab = _mm_cvttpd_epi32(ewrt);
337 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
338 ewitab = _mm_slli_epi32(ewitab,2);
339 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
340 ewtabD = _mm_setzero_pd();
341 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
342 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
343 ewtabFn = _mm_setzero_pd();
344 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
345 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
346 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
347 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
348 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
350 /* LENNARD-JONES DISPERSION/REPULSION */
352 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
353 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
354 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
355 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
356 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
358 d = _mm_sub_pd(r00,rswitch);
359 d = _mm_max_pd(d,_mm_setzero_pd());
360 d2 = _mm_mul_pd(d,d);
361 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)))))));
363 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
365 /* Evaluate switch function */
366 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
367 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
368 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
369 velec = _mm_mul_pd(velec,sw);
370 vvdw = _mm_mul_pd(vvdw,sw);
371 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
373 /* Update potential sum for this i atom from the interaction with this j atom. */
374 velec = _mm_and_pd(velec,cutoff_mask);
375 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
376 velecsum = _mm_add_pd(velecsum,velec);
377 vvdw = _mm_and_pd(vvdw,cutoff_mask);
378 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
379 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
381 fscal = _mm_add_pd(felec,fvdw);
383 fscal = _mm_and_pd(fscal,cutoff_mask);
385 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
387 /* Calculate temporary vectorial force */
388 tx = _mm_mul_pd(fscal,dx00);
389 ty = _mm_mul_pd(fscal,dy00);
390 tz = _mm_mul_pd(fscal,dz00);
392 /* Update vectorial force */
393 fix0 = _mm_add_pd(fix0,tx);
394 fiy0 = _mm_add_pd(fiy0,ty);
395 fiz0 = _mm_add_pd(fiz0,tz);
397 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
401 /* Inner loop uses 83 flops */
404 /* End of innermost loop */
406 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
407 f+i_coord_offset,fshift+i_shift_offset);
410 /* Update potential energies */
411 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
412 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
414 /* Increment number of inner iterations */
415 inneriter += j_index_end - j_index_start;
417 /* Outer loop uses 9 flops */
420 /* Increment number of outer iterations */
423 /* Update outer/inner flops */
425 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*83);
428 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_F_sse2_double
429 * Electrostatics interaction: Ewald
430 * VdW interaction: LennardJones
431 * Geometry: Particle-Particle
432 * Calculate force/pot: Force
435 nb_kernel_ElecEwSw_VdwLJSw_GeomP1P1_F_sse2_double
436 (t_nblist * gmx_restrict nlist,
437 rvec * gmx_restrict xx,
438 rvec * gmx_restrict ff,
439 t_forcerec * gmx_restrict fr,
440 t_mdatoms * gmx_restrict mdatoms,
441 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
442 t_nrnb * gmx_restrict nrnb)
444 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
445 * just 0 for non-waters.
446 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
447 * jnr indices corresponding to data put in the four positions in the SIMD register.
449 int i_shift_offset,i_coord_offset,outeriter,inneriter;
450 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
452 int j_coord_offsetA,j_coord_offsetB;
453 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
455 real *shiftvec,*fshift,*x,*f;
456 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
458 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
459 int vdwjidx0A,vdwjidx0B;
460 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
461 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
462 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
465 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
468 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
469 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
471 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
473 __m128d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
474 real rswitch_scalar,d_scalar;
475 __m128d dummy_mask,cutoff_mask;
476 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
477 __m128d one = _mm_set1_pd(1.0);
478 __m128d two = _mm_set1_pd(2.0);
484 jindex = nlist->jindex;
486 shiftidx = nlist->shift;
488 shiftvec = fr->shift_vec[0];
489 fshift = fr->fshift[0];
490 facel = _mm_set1_pd(fr->epsfac);
491 charge = mdatoms->chargeA;
492 nvdwtype = fr->ntype;
494 vdwtype = mdatoms->typeA;
496 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
497 ewtab = fr->ic->tabq_coul_FDV0;
498 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
499 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
501 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
502 rcutoff_scalar = fr->rcoulomb;
503 rcutoff = _mm_set1_pd(rcutoff_scalar);
504 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
506 rswitch_scalar = fr->rcoulomb_switch;
507 rswitch = _mm_set1_pd(rswitch_scalar);
508 /* Setup switch parameters */
509 d_scalar = rcutoff_scalar-rswitch_scalar;
510 d = _mm_set1_pd(d_scalar);
511 swV3 = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
512 swV4 = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
513 swV5 = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
514 swF2 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
515 swF3 = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
516 swF4 = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
518 /* Avoid stupid compiler warnings */
526 /* Start outer loop over neighborlists */
527 for(iidx=0; iidx<nri; iidx++)
529 /* Load shift vector for this list */
530 i_shift_offset = DIM*shiftidx[iidx];
532 /* Load limits for loop over neighbors */
533 j_index_start = jindex[iidx];
534 j_index_end = jindex[iidx+1];
536 /* Get outer coordinate index */
538 i_coord_offset = DIM*inr;
540 /* Load i particle coords and add shift vector */
541 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
543 fix0 = _mm_setzero_pd();
544 fiy0 = _mm_setzero_pd();
545 fiz0 = _mm_setzero_pd();
547 /* Load parameters for i particles */
548 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
549 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
551 /* Start inner kernel loop */
552 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
555 /* Get j neighbor index, and coordinate index */
558 j_coord_offsetA = DIM*jnrA;
559 j_coord_offsetB = DIM*jnrB;
561 /* load j atom coordinates */
562 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
565 /* Calculate displacement vector */
566 dx00 = _mm_sub_pd(ix0,jx0);
567 dy00 = _mm_sub_pd(iy0,jy0);
568 dz00 = _mm_sub_pd(iz0,jz0);
570 /* Calculate squared distance and things based on it */
571 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
573 rinv00 = gmx_mm_invsqrt_pd(rsq00);
575 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
577 /* Load parameters for j particles */
578 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
579 vdwjidx0A = 2*vdwtype[jnrA+0];
580 vdwjidx0B = 2*vdwtype[jnrB+0];
582 /**************************
583 * CALCULATE INTERACTIONS *
584 **************************/
586 if (gmx_mm_any_lt(rsq00,rcutoff2))
589 r00 = _mm_mul_pd(rsq00,rinv00);
591 /* Compute parameters for interactions between i and j atoms */
592 qq00 = _mm_mul_pd(iq0,jq0);
593 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
594 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
596 /* EWALD ELECTROSTATICS */
598 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
599 ewrt = _mm_mul_pd(r00,ewtabscale);
600 ewitab = _mm_cvttpd_epi32(ewrt);
601 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
602 ewitab = _mm_slli_epi32(ewitab,2);
603 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
604 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
605 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
606 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
607 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
608 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
609 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
610 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
611 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
612 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
614 /* LENNARD-JONES DISPERSION/REPULSION */
616 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
617 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
618 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
619 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
620 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
622 d = _mm_sub_pd(r00,rswitch);
623 d = _mm_max_pd(d,_mm_setzero_pd());
624 d2 = _mm_mul_pd(d,d);
625 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)))))));
627 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
629 /* Evaluate switch function */
630 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
631 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
632 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
633 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
635 fscal = _mm_add_pd(felec,fvdw);
637 fscal = _mm_and_pd(fscal,cutoff_mask);
639 /* Calculate temporary vectorial force */
640 tx = _mm_mul_pd(fscal,dx00);
641 ty = _mm_mul_pd(fscal,dy00);
642 tz = _mm_mul_pd(fscal,dz00);
644 /* Update vectorial force */
645 fix0 = _mm_add_pd(fix0,tx);
646 fiy0 = _mm_add_pd(fiy0,ty);
647 fiz0 = _mm_add_pd(fiz0,tz);
649 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
653 /* Inner loop uses 77 flops */
660 j_coord_offsetA = DIM*jnrA;
662 /* load j atom coordinates */
663 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
666 /* Calculate displacement vector */
667 dx00 = _mm_sub_pd(ix0,jx0);
668 dy00 = _mm_sub_pd(iy0,jy0);
669 dz00 = _mm_sub_pd(iz0,jz0);
671 /* Calculate squared distance and things based on it */
672 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
674 rinv00 = gmx_mm_invsqrt_pd(rsq00);
676 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
678 /* Load parameters for j particles */
679 jq0 = _mm_load_sd(charge+jnrA+0);
680 vdwjidx0A = 2*vdwtype[jnrA+0];
682 /**************************
683 * CALCULATE INTERACTIONS *
684 **************************/
686 if (gmx_mm_any_lt(rsq00,rcutoff2))
689 r00 = _mm_mul_pd(rsq00,rinv00);
691 /* Compute parameters for interactions between i and j atoms */
692 qq00 = _mm_mul_pd(iq0,jq0);
693 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
695 /* EWALD ELECTROSTATICS */
697 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
698 ewrt = _mm_mul_pd(r00,ewtabscale);
699 ewitab = _mm_cvttpd_epi32(ewrt);
700 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
701 ewitab = _mm_slli_epi32(ewitab,2);
702 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
703 ewtabD = _mm_setzero_pd();
704 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
705 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
706 ewtabFn = _mm_setzero_pd();
707 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
708 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
709 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
710 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
711 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
713 /* LENNARD-JONES DISPERSION/REPULSION */
715 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
716 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
717 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
718 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
719 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
721 d = _mm_sub_pd(r00,rswitch);
722 d = _mm_max_pd(d,_mm_setzero_pd());
723 d2 = _mm_mul_pd(d,d);
724 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)))))));
726 dsw = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
728 /* Evaluate switch function */
729 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
730 felec = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
731 fvdw = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
732 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
734 fscal = _mm_add_pd(felec,fvdw);
736 fscal = _mm_and_pd(fscal,cutoff_mask);
738 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
740 /* Calculate temporary vectorial force */
741 tx = _mm_mul_pd(fscal,dx00);
742 ty = _mm_mul_pd(fscal,dy00);
743 tz = _mm_mul_pd(fscal,dz00);
745 /* Update vectorial force */
746 fix0 = _mm_add_pd(fix0,tx);
747 fiy0 = _mm_add_pd(fiy0,ty);
748 fiz0 = _mm_add_pd(fiz0,tz);
750 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
754 /* Inner loop uses 77 flops */
757 /* End of innermost loop */
759 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
760 f+i_coord_offset,fshift+i_shift_offset);
762 /* Increment number of inner iterations */
763 inneriter += j_index_end - j_index_start;
765 /* Outer loop uses 7 flops */
768 /* Increment number of outer iterations */
771 /* Update outer/inner flops */
773 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*77);