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36 * Note: this file was generated by the GROMACS avx_256_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_avx_256_double.h"
50 #include "kernelutil_x86_avx_256_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomP1P1_VF_avx_256_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: None
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSw_VdwNone_GeomP1P1_VF_avx_256_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,C,D refer to j loop unrolling done with AVX, e.g. for the four 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;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
79 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
85 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
89 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
91 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
94 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
95 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
97 __m256d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
98 real rswitch_scalar,d_scalar;
99 __m256d dummy_mask,cutoff_mask;
100 __m128 tmpmask0,tmpmask1;
101 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
102 __m256d one = _mm256_set1_pd(1.0);
103 __m256d two = _mm256_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 = _mm256_set1_pd(fr->epsfac);
116 charge = mdatoms->chargeA;
118 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
119 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
120 beta2 = _mm256_mul_pd(beta,beta);
121 beta3 = _mm256_mul_pd(beta,beta2);
123 ewtab = fr->ic->tabq_coul_FDV0;
124 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
125 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
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 = _mm256_set1_pd(rcutoff_scalar);
130 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
132 rswitch_scalar = fr->rcoulomb_switch;
133 rswitch = _mm256_set1_pd(rswitch_scalar);
134 /* Setup switch parameters */
135 d_scalar = rcutoff_scalar-rswitch_scalar;
136 d = _mm256_set1_pd(d_scalar);
137 swV3 = _mm256_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
138 swV4 = _mm256_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
139 swV5 = _mm256_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
140 swF2 = _mm256_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
141 swF3 = _mm256_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
142 swF4 = _mm256_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
144 /* Avoid stupid compiler warnings */
145 jnrA = jnrB = jnrC = jnrD = 0;
154 for(iidx=0;iidx<4*DIM;iidx++)
159 /* Start outer loop over neighborlists */
160 for(iidx=0; iidx<nri; iidx++)
162 /* Load shift vector for this list */
163 i_shift_offset = DIM*shiftidx[iidx];
165 /* Load limits for loop over neighbors */
166 j_index_start = jindex[iidx];
167 j_index_end = jindex[iidx+1];
169 /* Get outer coordinate index */
171 i_coord_offset = DIM*inr;
173 /* Load i particle coords and add shift vector */
174 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
176 fix0 = _mm256_setzero_pd();
177 fiy0 = _mm256_setzero_pd();
178 fiz0 = _mm256_setzero_pd();
180 /* Load parameters for i particles */
181 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
183 /* Reset potential sums */
184 velecsum = _mm256_setzero_pd();
186 /* Start inner kernel loop */
187 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
190 /* Get j neighbor index, and coordinate index */
195 j_coord_offsetA = DIM*jnrA;
196 j_coord_offsetB = DIM*jnrB;
197 j_coord_offsetC = DIM*jnrC;
198 j_coord_offsetD = DIM*jnrD;
200 /* load j atom coordinates */
201 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
202 x+j_coord_offsetC,x+j_coord_offsetD,
205 /* Calculate displacement vector */
206 dx00 = _mm256_sub_pd(ix0,jx0);
207 dy00 = _mm256_sub_pd(iy0,jy0);
208 dz00 = _mm256_sub_pd(iz0,jz0);
210 /* Calculate squared distance and things based on it */
211 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
213 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
215 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
217 /* Load parameters for j particles */
218 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
219 charge+jnrC+0,charge+jnrD+0);
221 /**************************
222 * CALCULATE INTERACTIONS *
223 **************************/
225 if (gmx_mm256_any_lt(rsq00,rcutoff2))
228 r00 = _mm256_mul_pd(rsq00,rinv00);
230 /* Compute parameters for interactions between i and j atoms */
231 qq00 = _mm256_mul_pd(iq0,jq0);
233 /* EWALD ELECTROSTATICS */
235 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
236 ewrt = _mm256_mul_pd(r00,ewtabscale);
237 ewitab = _mm256_cvttpd_epi32(ewrt);
238 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
239 ewitab = _mm_slli_epi32(ewitab,2);
240 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
241 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
242 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
243 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
244 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
245 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
246 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
247 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
248 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
250 d = _mm256_sub_pd(r00,rswitch);
251 d = _mm256_max_pd(d,_mm256_setzero_pd());
252 d2 = _mm256_mul_pd(d,d);
253 sw = _mm256_add_pd(one,_mm256_mul_pd(d2,_mm256_mul_pd(d,_mm256_add_pd(swV3,_mm256_mul_pd(d,_mm256_add_pd(swV4,_mm256_mul_pd(d,swV5)))))));
255 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
257 /* Evaluate switch function */
258 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
259 felec = _mm256_sub_pd( _mm256_mul_pd(felec,sw) , _mm256_mul_pd(rinv00,_mm256_mul_pd(velec,dsw)) );
260 velec = _mm256_mul_pd(velec,sw);
261 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
263 /* Update potential sum for this i atom from the interaction with this j atom. */
264 velec = _mm256_and_pd(velec,cutoff_mask);
265 velecsum = _mm256_add_pd(velecsum,velec);
269 fscal = _mm256_and_pd(fscal,cutoff_mask);
271 /* Calculate temporary vectorial force */
272 tx = _mm256_mul_pd(fscal,dx00);
273 ty = _mm256_mul_pd(fscal,dy00);
274 tz = _mm256_mul_pd(fscal,dz00);
276 /* Update vectorial force */
277 fix0 = _mm256_add_pd(fix0,tx);
278 fiy0 = _mm256_add_pd(fiy0,ty);
279 fiz0 = _mm256_add_pd(fiz0,tz);
281 fjptrA = f+j_coord_offsetA;
282 fjptrB = f+j_coord_offsetB;
283 fjptrC = f+j_coord_offsetC;
284 fjptrD = f+j_coord_offsetD;
285 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
289 /* Inner loop uses 65 flops */
295 /* Get j neighbor index, and coordinate index */
296 jnrlistA = jjnr[jidx];
297 jnrlistB = jjnr[jidx+1];
298 jnrlistC = jjnr[jidx+2];
299 jnrlistD = jjnr[jidx+3];
300 /* Sign of each element will be negative for non-real atoms.
301 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
302 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
304 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
306 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
307 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
308 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
310 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
311 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
312 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
313 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
314 j_coord_offsetA = DIM*jnrA;
315 j_coord_offsetB = DIM*jnrB;
316 j_coord_offsetC = DIM*jnrC;
317 j_coord_offsetD = DIM*jnrD;
319 /* load j atom coordinates */
320 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
321 x+j_coord_offsetC,x+j_coord_offsetD,
324 /* Calculate displacement vector */
325 dx00 = _mm256_sub_pd(ix0,jx0);
326 dy00 = _mm256_sub_pd(iy0,jy0);
327 dz00 = _mm256_sub_pd(iz0,jz0);
329 /* Calculate squared distance and things based on it */
330 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
332 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
334 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
336 /* Load parameters for j particles */
337 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
338 charge+jnrC+0,charge+jnrD+0);
340 /**************************
341 * CALCULATE INTERACTIONS *
342 **************************/
344 if (gmx_mm256_any_lt(rsq00,rcutoff2))
347 r00 = _mm256_mul_pd(rsq00,rinv00);
348 r00 = _mm256_andnot_pd(dummy_mask,r00);
350 /* Compute parameters for interactions between i and j atoms */
351 qq00 = _mm256_mul_pd(iq0,jq0);
353 /* EWALD ELECTROSTATICS */
355 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
356 ewrt = _mm256_mul_pd(r00,ewtabscale);
357 ewitab = _mm256_cvttpd_epi32(ewrt);
358 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
359 ewitab = _mm_slli_epi32(ewitab,2);
360 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
361 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
362 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
363 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
364 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
365 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
366 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
367 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
368 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
370 d = _mm256_sub_pd(r00,rswitch);
371 d = _mm256_max_pd(d,_mm256_setzero_pd());
372 d2 = _mm256_mul_pd(d,d);
373 sw = _mm256_add_pd(one,_mm256_mul_pd(d2,_mm256_mul_pd(d,_mm256_add_pd(swV3,_mm256_mul_pd(d,_mm256_add_pd(swV4,_mm256_mul_pd(d,swV5)))))));
375 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
377 /* Evaluate switch function */
378 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
379 felec = _mm256_sub_pd( _mm256_mul_pd(felec,sw) , _mm256_mul_pd(rinv00,_mm256_mul_pd(velec,dsw)) );
380 velec = _mm256_mul_pd(velec,sw);
381 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
383 /* Update potential sum for this i atom from the interaction with this j atom. */
384 velec = _mm256_and_pd(velec,cutoff_mask);
385 velec = _mm256_andnot_pd(dummy_mask,velec);
386 velecsum = _mm256_add_pd(velecsum,velec);
390 fscal = _mm256_and_pd(fscal,cutoff_mask);
392 fscal = _mm256_andnot_pd(dummy_mask,fscal);
394 /* Calculate temporary vectorial force */
395 tx = _mm256_mul_pd(fscal,dx00);
396 ty = _mm256_mul_pd(fscal,dy00);
397 tz = _mm256_mul_pd(fscal,dz00);
399 /* Update vectorial force */
400 fix0 = _mm256_add_pd(fix0,tx);
401 fiy0 = _mm256_add_pd(fiy0,ty);
402 fiz0 = _mm256_add_pd(fiz0,tz);
404 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
405 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
406 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
407 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
408 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
412 /* Inner loop uses 66 flops */
415 /* End of innermost loop */
417 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
418 f+i_coord_offset,fshift+i_shift_offset);
421 /* Update potential energies */
422 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
424 /* Increment number of inner iterations */
425 inneriter += j_index_end - j_index_start;
427 /* Outer loop uses 8 flops */
430 /* Increment number of outer iterations */
433 /* Update outer/inner flops */
435 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*66);
438 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomP1P1_F_avx_256_double
439 * Electrostatics interaction: Ewald
440 * VdW interaction: None
441 * Geometry: Particle-Particle
442 * Calculate force/pot: Force
445 nb_kernel_ElecEwSw_VdwNone_GeomP1P1_F_avx_256_double
446 (t_nblist * gmx_restrict nlist,
447 rvec * gmx_restrict xx,
448 rvec * gmx_restrict ff,
449 t_forcerec * gmx_restrict fr,
450 t_mdatoms * gmx_restrict mdatoms,
451 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
452 t_nrnb * gmx_restrict nrnb)
454 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
455 * just 0 for non-waters.
456 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
457 * jnr indices corresponding to data put in the four positions in the SIMD register.
459 int i_shift_offset,i_coord_offset,outeriter,inneriter;
460 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
461 int jnrA,jnrB,jnrC,jnrD;
462 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
463 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
464 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
465 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
467 real *shiftvec,*fshift,*x,*f;
468 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
470 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
471 real * vdwioffsetptr0;
472 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
473 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
474 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
475 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
476 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
479 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
480 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
482 __m256d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
483 real rswitch_scalar,d_scalar;
484 __m256d dummy_mask,cutoff_mask;
485 __m128 tmpmask0,tmpmask1;
486 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
487 __m256d one = _mm256_set1_pd(1.0);
488 __m256d two = _mm256_set1_pd(2.0);
494 jindex = nlist->jindex;
496 shiftidx = nlist->shift;
498 shiftvec = fr->shift_vec[0];
499 fshift = fr->fshift[0];
500 facel = _mm256_set1_pd(fr->epsfac);
501 charge = mdatoms->chargeA;
503 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
504 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
505 beta2 = _mm256_mul_pd(beta,beta);
506 beta3 = _mm256_mul_pd(beta,beta2);
508 ewtab = fr->ic->tabq_coul_FDV0;
509 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
510 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
512 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
513 rcutoff_scalar = fr->rcoulomb;
514 rcutoff = _mm256_set1_pd(rcutoff_scalar);
515 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
517 rswitch_scalar = fr->rcoulomb_switch;
518 rswitch = _mm256_set1_pd(rswitch_scalar);
519 /* Setup switch parameters */
520 d_scalar = rcutoff_scalar-rswitch_scalar;
521 d = _mm256_set1_pd(d_scalar);
522 swV3 = _mm256_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
523 swV4 = _mm256_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
524 swV5 = _mm256_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
525 swF2 = _mm256_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
526 swF3 = _mm256_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
527 swF4 = _mm256_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
529 /* Avoid stupid compiler warnings */
530 jnrA = jnrB = jnrC = jnrD = 0;
539 for(iidx=0;iidx<4*DIM;iidx++)
544 /* Start outer loop over neighborlists */
545 for(iidx=0; iidx<nri; iidx++)
547 /* Load shift vector for this list */
548 i_shift_offset = DIM*shiftidx[iidx];
550 /* Load limits for loop over neighbors */
551 j_index_start = jindex[iidx];
552 j_index_end = jindex[iidx+1];
554 /* Get outer coordinate index */
556 i_coord_offset = DIM*inr;
558 /* Load i particle coords and add shift vector */
559 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
561 fix0 = _mm256_setzero_pd();
562 fiy0 = _mm256_setzero_pd();
563 fiz0 = _mm256_setzero_pd();
565 /* Load parameters for i particles */
566 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
568 /* Start inner kernel loop */
569 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
572 /* Get j neighbor index, and coordinate index */
577 j_coord_offsetA = DIM*jnrA;
578 j_coord_offsetB = DIM*jnrB;
579 j_coord_offsetC = DIM*jnrC;
580 j_coord_offsetD = DIM*jnrD;
582 /* load j atom coordinates */
583 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
584 x+j_coord_offsetC,x+j_coord_offsetD,
587 /* Calculate displacement vector */
588 dx00 = _mm256_sub_pd(ix0,jx0);
589 dy00 = _mm256_sub_pd(iy0,jy0);
590 dz00 = _mm256_sub_pd(iz0,jz0);
592 /* Calculate squared distance and things based on it */
593 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
595 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
597 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
599 /* Load parameters for j particles */
600 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
601 charge+jnrC+0,charge+jnrD+0);
603 /**************************
604 * CALCULATE INTERACTIONS *
605 **************************/
607 if (gmx_mm256_any_lt(rsq00,rcutoff2))
610 r00 = _mm256_mul_pd(rsq00,rinv00);
612 /* Compute parameters for interactions between i and j atoms */
613 qq00 = _mm256_mul_pd(iq0,jq0);
615 /* EWALD ELECTROSTATICS */
617 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
618 ewrt = _mm256_mul_pd(r00,ewtabscale);
619 ewitab = _mm256_cvttpd_epi32(ewrt);
620 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
621 ewitab = _mm_slli_epi32(ewitab,2);
622 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
623 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
624 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
625 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
626 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
627 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
628 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
629 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
630 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
632 d = _mm256_sub_pd(r00,rswitch);
633 d = _mm256_max_pd(d,_mm256_setzero_pd());
634 d2 = _mm256_mul_pd(d,d);
635 sw = _mm256_add_pd(one,_mm256_mul_pd(d2,_mm256_mul_pd(d,_mm256_add_pd(swV3,_mm256_mul_pd(d,_mm256_add_pd(swV4,_mm256_mul_pd(d,swV5)))))));
637 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
639 /* Evaluate switch function */
640 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
641 felec = _mm256_sub_pd( _mm256_mul_pd(felec,sw) , _mm256_mul_pd(rinv00,_mm256_mul_pd(velec,dsw)) );
642 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
646 fscal = _mm256_and_pd(fscal,cutoff_mask);
648 /* Calculate temporary vectorial force */
649 tx = _mm256_mul_pd(fscal,dx00);
650 ty = _mm256_mul_pd(fscal,dy00);
651 tz = _mm256_mul_pd(fscal,dz00);
653 /* Update vectorial force */
654 fix0 = _mm256_add_pd(fix0,tx);
655 fiy0 = _mm256_add_pd(fiy0,ty);
656 fiz0 = _mm256_add_pd(fiz0,tz);
658 fjptrA = f+j_coord_offsetA;
659 fjptrB = f+j_coord_offsetB;
660 fjptrC = f+j_coord_offsetC;
661 fjptrD = f+j_coord_offsetD;
662 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
666 /* Inner loop uses 62 flops */
672 /* Get j neighbor index, and coordinate index */
673 jnrlistA = jjnr[jidx];
674 jnrlistB = jjnr[jidx+1];
675 jnrlistC = jjnr[jidx+2];
676 jnrlistD = jjnr[jidx+3];
677 /* Sign of each element will be negative for non-real atoms.
678 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
679 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
681 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
683 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
684 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
685 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
687 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
688 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
689 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
690 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
691 j_coord_offsetA = DIM*jnrA;
692 j_coord_offsetB = DIM*jnrB;
693 j_coord_offsetC = DIM*jnrC;
694 j_coord_offsetD = DIM*jnrD;
696 /* load j atom coordinates */
697 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
698 x+j_coord_offsetC,x+j_coord_offsetD,
701 /* Calculate displacement vector */
702 dx00 = _mm256_sub_pd(ix0,jx0);
703 dy00 = _mm256_sub_pd(iy0,jy0);
704 dz00 = _mm256_sub_pd(iz0,jz0);
706 /* Calculate squared distance and things based on it */
707 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
709 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
711 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
713 /* Load parameters for j particles */
714 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
715 charge+jnrC+0,charge+jnrD+0);
717 /**************************
718 * CALCULATE INTERACTIONS *
719 **************************/
721 if (gmx_mm256_any_lt(rsq00,rcutoff2))
724 r00 = _mm256_mul_pd(rsq00,rinv00);
725 r00 = _mm256_andnot_pd(dummy_mask,r00);
727 /* Compute parameters for interactions between i and j atoms */
728 qq00 = _mm256_mul_pd(iq0,jq0);
730 /* EWALD ELECTROSTATICS */
732 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
733 ewrt = _mm256_mul_pd(r00,ewtabscale);
734 ewitab = _mm256_cvttpd_epi32(ewrt);
735 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
736 ewitab = _mm_slli_epi32(ewitab,2);
737 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
738 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
739 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
740 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
741 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
742 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
743 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
744 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
745 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
747 d = _mm256_sub_pd(r00,rswitch);
748 d = _mm256_max_pd(d,_mm256_setzero_pd());
749 d2 = _mm256_mul_pd(d,d);
750 sw = _mm256_add_pd(one,_mm256_mul_pd(d2,_mm256_mul_pd(d,_mm256_add_pd(swV3,_mm256_mul_pd(d,_mm256_add_pd(swV4,_mm256_mul_pd(d,swV5)))))));
752 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
754 /* Evaluate switch function */
755 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
756 felec = _mm256_sub_pd( _mm256_mul_pd(felec,sw) , _mm256_mul_pd(rinv00,_mm256_mul_pd(velec,dsw)) );
757 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
761 fscal = _mm256_and_pd(fscal,cutoff_mask);
763 fscal = _mm256_andnot_pd(dummy_mask,fscal);
765 /* Calculate temporary vectorial force */
766 tx = _mm256_mul_pd(fscal,dx00);
767 ty = _mm256_mul_pd(fscal,dy00);
768 tz = _mm256_mul_pd(fscal,dz00);
770 /* Update vectorial force */
771 fix0 = _mm256_add_pd(fix0,tx);
772 fiy0 = _mm256_add_pd(fiy0,ty);
773 fiz0 = _mm256_add_pd(fiz0,tz);
775 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
776 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
777 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
778 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
779 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
783 /* Inner loop uses 63 flops */
786 /* End of innermost loop */
788 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
789 f+i_coord_offset,fshift+i_shift_offset);
791 /* Increment number of inner iterations */
792 inneriter += j_index_end - j_index_start;
794 /* Outer loop uses 7 flops */
797 /* Increment number of outer iterations */
800 /* Update outer/inner flops */
802 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*63);