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36 * Note: this file was generated by the GROMACS avx_256_single 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_single.h"
50 #include "kernelutil_x86_avx_256_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomP1P1_VF_avx_256_single
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_single
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,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight 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 jnrE,jnrF,jnrG,jnrH;
78 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
79 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
80 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
81 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
82 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
84 real *shiftvec,*fshift,*x,*f;
85 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
87 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
88 real * vdwioffsetptr0;
89 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
90 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
91 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
96 __m128i ewitab_lo,ewitab_hi;
97 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
98 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
100 __m256 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
101 real rswitch_scalar,d_scalar;
102 __m256 dummy_mask,cutoff_mask;
103 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
104 __m256 one = _mm256_set1_ps(1.0);
105 __m256 two = _mm256_set1_ps(2.0);
111 jindex = nlist->jindex;
113 shiftidx = nlist->shift;
115 shiftvec = fr->shift_vec[0];
116 fshift = fr->fshift[0];
117 facel = _mm256_set1_ps(fr->epsfac);
118 charge = mdatoms->chargeA;
120 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
121 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
122 beta2 = _mm256_mul_ps(beta,beta);
123 beta3 = _mm256_mul_ps(beta,beta2);
125 ewtab = fr->ic->tabq_coul_FDV0;
126 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
127 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
129 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
130 rcutoff_scalar = fr->rcoulomb;
131 rcutoff = _mm256_set1_ps(rcutoff_scalar);
132 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
134 rswitch_scalar = fr->rcoulomb_switch;
135 rswitch = _mm256_set1_ps(rswitch_scalar);
136 /* Setup switch parameters */
137 d_scalar = rcutoff_scalar-rswitch_scalar;
138 d = _mm256_set1_ps(d_scalar);
139 swV3 = _mm256_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
140 swV4 = _mm256_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
141 swV5 = _mm256_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
142 swF2 = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
143 swF3 = _mm256_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
144 swF4 = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
146 /* Avoid stupid compiler warnings */
147 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
160 for(iidx=0;iidx<4*DIM;iidx++)
165 /* Start outer loop over neighborlists */
166 for(iidx=0; iidx<nri; iidx++)
168 /* Load shift vector for this list */
169 i_shift_offset = DIM*shiftidx[iidx];
171 /* Load limits for loop over neighbors */
172 j_index_start = jindex[iidx];
173 j_index_end = jindex[iidx+1];
175 /* Get outer coordinate index */
177 i_coord_offset = DIM*inr;
179 /* Load i particle coords and add shift vector */
180 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
182 fix0 = _mm256_setzero_ps();
183 fiy0 = _mm256_setzero_ps();
184 fiz0 = _mm256_setzero_ps();
186 /* Load parameters for i particles */
187 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
189 /* Reset potential sums */
190 velecsum = _mm256_setzero_ps();
192 /* Start inner kernel loop */
193 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
196 /* Get j neighbor index, and coordinate index */
205 j_coord_offsetA = DIM*jnrA;
206 j_coord_offsetB = DIM*jnrB;
207 j_coord_offsetC = DIM*jnrC;
208 j_coord_offsetD = DIM*jnrD;
209 j_coord_offsetE = DIM*jnrE;
210 j_coord_offsetF = DIM*jnrF;
211 j_coord_offsetG = DIM*jnrG;
212 j_coord_offsetH = DIM*jnrH;
214 /* load j atom coordinates */
215 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
216 x+j_coord_offsetC,x+j_coord_offsetD,
217 x+j_coord_offsetE,x+j_coord_offsetF,
218 x+j_coord_offsetG,x+j_coord_offsetH,
221 /* Calculate displacement vector */
222 dx00 = _mm256_sub_ps(ix0,jx0);
223 dy00 = _mm256_sub_ps(iy0,jy0);
224 dz00 = _mm256_sub_ps(iz0,jz0);
226 /* Calculate squared distance and things based on it */
227 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
229 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
231 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
233 /* Load parameters for j particles */
234 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
235 charge+jnrC+0,charge+jnrD+0,
236 charge+jnrE+0,charge+jnrF+0,
237 charge+jnrG+0,charge+jnrH+0);
239 /**************************
240 * CALCULATE INTERACTIONS *
241 **************************/
243 if (gmx_mm256_any_lt(rsq00,rcutoff2))
246 r00 = _mm256_mul_ps(rsq00,rinv00);
248 /* Compute parameters for interactions between i and j atoms */
249 qq00 = _mm256_mul_ps(iq0,jq0);
251 /* EWALD ELECTROSTATICS */
253 /* Analytical PME correction */
254 zeta2 = _mm256_mul_ps(beta2,rsq00);
255 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
256 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
257 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
258 felec = _mm256_mul_ps(qq00,felec);
259 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
260 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
261 velec = _mm256_sub_ps(rinv00,pmecorrV);
262 velec = _mm256_mul_ps(qq00,velec);
264 d = _mm256_sub_ps(r00,rswitch);
265 d = _mm256_max_ps(d,_mm256_setzero_ps());
266 d2 = _mm256_mul_ps(d,d);
267 sw = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
269 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
271 /* Evaluate switch function */
272 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
273 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(velec,dsw)) );
274 velec = _mm256_mul_ps(velec,sw);
275 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
277 /* Update potential sum for this i atom from the interaction with this j atom. */
278 velec = _mm256_and_ps(velec,cutoff_mask);
279 velecsum = _mm256_add_ps(velecsum,velec);
283 fscal = _mm256_and_ps(fscal,cutoff_mask);
285 /* Calculate temporary vectorial force */
286 tx = _mm256_mul_ps(fscal,dx00);
287 ty = _mm256_mul_ps(fscal,dy00);
288 tz = _mm256_mul_ps(fscal,dz00);
290 /* Update vectorial force */
291 fix0 = _mm256_add_ps(fix0,tx);
292 fiy0 = _mm256_add_ps(fiy0,ty);
293 fiz0 = _mm256_add_ps(fiz0,tz);
295 fjptrA = f+j_coord_offsetA;
296 fjptrB = f+j_coord_offsetB;
297 fjptrC = f+j_coord_offsetC;
298 fjptrD = f+j_coord_offsetD;
299 fjptrE = f+j_coord_offsetE;
300 fjptrF = f+j_coord_offsetF;
301 fjptrG = f+j_coord_offsetG;
302 fjptrH = f+j_coord_offsetH;
303 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
307 /* Inner loop uses 108 flops */
313 /* Get j neighbor index, and coordinate index */
314 jnrlistA = jjnr[jidx];
315 jnrlistB = jjnr[jidx+1];
316 jnrlistC = jjnr[jidx+2];
317 jnrlistD = jjnr[jidx+3];
318 jnrlistE = jjnr[jidx+4];
319 jnrlistF = jjnr[jidx+5];
320 jnrlistG = jjnr[jidx+6];
321 jnrlistH = jjnr[jidx+7];
322 /* Sign of each element will be negative for non-real atoms.
323 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
324 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
326 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
327 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
329 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
330 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
331 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
332 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
333 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
334 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
335 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
336 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
337 j_coord_offsetA = DIM*jnrA;
338 j_coord_offsetB = DIM*jnrB;
339 j_coord_offsetC = DIM*jnrC;
340 j_coord_offsetD = DIM*jnrD;
341 j_coord_offsetE = DIM*jnrE;
342 j_coord_offsetF = DIM*jnrF;
343 j_coord_offsetG = DIM*jnrG;
344 j_coord_offsetH = DIM*jnrH;
346 /* load j atom coordinates */
347 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
348 x+j_coord_offsetC,x+j_coord_offsetD,
349 x+j_coord_offsetE,x+j_coord_offsetF,
350 x+j_coord_offsetG,x+j_coord_offsetH,
353 /* Calculate displacement vector */
354 dx00 = _mm256_sub_ps(ix0,jx0);
355 dy00 = _mm256_sub_ps(iy0,jy0);
356 dz00 = _mm256_sub_ps(iz0,jz0);
358 /* Calculate squared distance and things based on it */
359 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
361 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
363 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
365 /* Load parameters for j particles */
366 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
367 charge+jnrC+0,charge+jnrD+0,
368 charge+jnrE+0,charge+jnrF+0,
369 charge+jnrG+0,charge+jnrH+0);
371 /**************************
372 * CALCULATE INTERACTIONS *
373 **************************/
375 if (gmx_mm256_any_lt(rsq00,rcutoff2))
378 r00 = _mm256_mul_ps(rsq00,rinv00);
379 r00 = _mm256_andnot_ps(dummy_mask,r00);
381 /* Compute parameters for interactions between i and j atoms */
382 qq00 = _mm256_mul_ps(iq0,jq0);
384 /* EWALD ELECTROSTATICS */
386 /* Analytical PME correction */
387 zeta2 = _mm256_mul_ps(beta2,rsq00);
388 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
389 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
390 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
391 felec = _mm256_mul_ps(qq00,felec);
392 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
393 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
394 velec = _mm256_sub_ps(rinv00,pmecorrV);
395 velec = _mm256_mul_ps(qq00,velec);
397 d = _mm256_sub_ps(r00,rswitch);
398 d = _mm256_max_ps(d,_mm256_setzero_ps());
399 d2 = _mm256_mul_ps(d,d);
400 sw = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
402 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
404 /* Evaluate switch function */
405 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
406 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(velec,dsw)) );
407 velec = _mm256_mul_ps(velec,sw);
408 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
410 /* Update potential sum for this i atom from the interaction with this j atom. */
411 velec = _mm256_and_ps(velec,cutoff_mask);
412 velec = _mm256_andnot_ps(dummy_mask,velec);
413 velecsum = _mm256_add_ps(velecsum,velec);
417 fscal = _mm256_and_ps(fscal,cutoff_mask);
419 fscal = _mm256_andnot_ps(dummy_mask,fscal);
421 /* Calculate temporary vectorial force */
422 tx = _mm256_mul_ps(fscal,dx00);
423 ty = _mm256_mul_ps(fscal,dy00);
424 tz = _mm256_mul_ps(fscal,dz00);
426 /* Update vectorial force */
427 fix0 = _mm256_add_ps(fix0,tx);
428 fiy0 = _mm256_add_ps(fiy0,ty);
429 fiz0 = _mm256_add_ps(fiz0,tz);
431 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
432 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
433 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
434 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
435 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
436 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
437 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
438 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
439 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
443 /* Inner loop uses 109 flops */
446 /* End of innermost loop */
448 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
449 f+i_coord_offset,fshift+i_shift_offset);
452 /* Update potential energies */
453 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
455 /* Increment number of inner iterations */
456 inneriter += j_index_end - j_index_start;
458 /* Outer loop uses 8 flops */
461 /* Increment number of outer iterations */
464 /* Update outer/inner flops */
466 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*109);
469 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomP1P1_F_avx_256_single
470 * Electrostatics interaction: Ewald
471 * VdW interaction: None
472 * Geometry: Particle-Particle
473 * Calculate force/pot: Force
476 nb_kernel_ElecEwSw_VdwNone_GeomP1P1_F_avx_256_single
477 (t_nblist * gmx_restrict nlist,
478 rvec * gmx_restrict xx,
479 rvec * gmx_restrict ff,
480 t_forcerec * gmx_restrict fr,
481 t_mdatoms * gmx_restrict mdatoms,
482 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
483 t_nrnb * gmx_restrict nrnb)
485 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
486 * just 0 for non-waters.
487 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
488 * jnr indices corresponding to data put in the four positions in the SIMD register.
490 int i_shift_offset,i_coord_offset,outeriter,inneriter;
491 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
492 int jnrA,jnrB,jnrC,jnrD;
493 int jnrE,jnrF,jnrG,jnrH;
494 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
495 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
496 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
497 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
498 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
500 real *shiftvec,*fshift,*x,*f;
501 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
503 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
504 real * vdwioffsetptr0;
505 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
506 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
507 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
508 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
509 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
512 __m128i ewitab_lo,ewitab_hi;
513 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
514 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
516 __m256 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
517 real rswitch_scalar,d_scalar;
518 __m256 dummy_mask,cutoff_mask;
519 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
520 __m256 one = _mm256_set1_ps(1.0);
521 __m256 two = _mm256_set1_ps(2.0);
527 jindex = nlist->jindex;
529 shiftidx = nlist->shift;
531 shiftvec = fr->shift_vec[0];
532 fshift = fr->fshift[0];
533 facel = _mm256_set1_ps(fr->epsfac);
534 charge = mdatoms->chargeA;
536 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
537 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
538 beta2 = _mm256_mul_ps(beta,beta);
539 beta3 = _mm256_mul_ps(beta,beta2);
541 ewtab = fr->ic->tabq_coul_FDV0;
542 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
543 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
545 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
546 rcutoff_scalar = fr->rcoulomb;
547 rcutoff = _mm256_set1_ps(rcutoff_scalar);
548 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
550 rswitch_scalar = fr->rcoulomb_switch;
551 rswitch = _mm256_set1_ps(rswitch_scalar);
552 /* Setup switch parameters */
553 d_scalar = rcutoff_scalar-rswitch_scalar;
554 d = _mm256_set1_ps(d_scalar);
555 swV3 = _mm256_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
556 swV4 = _mm256_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
557 swV5 = _mm256_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
558 swF2 = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
559 swF3 = _mm256_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
560 swF4 = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
562 /* Avoid stupid compiler warnings */
563 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
576 for(iidx=0;iidx<4*DIM;iidx++)
581 /* Start outer loop over neighborlists */
582 for(iidx=0; iidx<nri; iidx++)
584 /* Load shift vector for this list */
585 i_shift_offset = DIM*shiftidx[iidx];
587 /* Load limits for loop over neighbors */
588 j_index_start = jindex[iidx];
589 j_index_end = jindex[iidx+1];
591 /* Get outer coordinate index */
593 i_coord_offset = DIM*inr;
595 /* Load i particle coords and add shift vector */
596 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
598 fix0 = _mm256_setzero_ps();
599 fiy0 = _mm256_setzero_ps();
600 fiz0 = _mm256_setzero_ps();
602 /* Load parameters for i particles */
603 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
605 /* Start inner kernel loop */
606 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
609 /* Get j neighbor index, and coordinate index */
618 j_coord_offsetA = DIM*jnrA;
619 j_coord_offsetB = DIM*jnrB;
620 j_coord_offsetC = DIM*jnrC;
621 j_coord_offsetD = DIM*jnrD;
622 j_coord_offsetE = DIM*jnrE;
623 j_coord_offsetF = DIM*jnrF;
624 j_coord_offsetG = DIM*jnrG;
625 j_coord_offsetH = DIM*jnrH;
627 /* load j atom coordinates */
628 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
629 x+j_coord_offsetC,x+j_coord_offsetD,
630 x+j_coord_offsetE,x+j_coord_offsetF,
631 x+j_coord_offsetG,x+j_coord_offsetH,
634 /* Calculate displacement vector */
635 dx00 = _mm256_sub_ps(ix0,jx0);
636 dy00 = _mm256_sub_ps(iy0,jy0);
637 dz00 = _mm256_sub_ps(iz0,jz0);
639 /* Calculate squared distance and things based on it */
640 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
642 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
644 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
646 /* Load parameters for j particles */
647 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
648 charge+jnrC+0,charge+jnrD+0,
649 charge+jnrE+0,charge+jnrF+0,
650 charge+jnrG+0,charge+jnrH+0);
652 /**************************
653 * CALCULATE INTERACTIONS *
654 **************************/
656 if (gmx_mm256_any_lt(rsq00,rcutoff2))
659 r00 = _mm256_mul_ps(rsq00,rinv00);
661 /* Compute parameters for interactions between i and j atoms */
662 qq00 = _mm256_mul_ps(iq0,jq0);
664 /* EWALD ELECTROSTATICS */
666 /* Analytical PME correction */
667 zeta2 = _mm256_mul_ps(beta2,rsq00);
668 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
669 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
670 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
671 felec = _mm256_mul_ps(qq00,felec);
672 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
673 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
674 velec = _mm256_sub_ps(rinv00,pmecorrV);
675 velec = _mm256_mul_ps(qq00,velec);
677 d = _mm256_sub_ps(r00,rswitch);
678 d = _mm256_max_ps(d,_mm256_setzero_ps());
679 d2 = _mm256_mul_ps(d,d);
680 sw = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
682 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
684 /* Evaluate switch function */
685 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
686 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(velec,dsw)) );
687 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
691 fscal = _mm256_and_ps(fscal,cutoff_mask);
693 /* Calculate temporary vectorial force */
694 tx = _mm256_mul_ps(fscal,dx00);
695 ty = _mm256_mul_ps(fscal,dy00);
696 tz = _mm256_mul_ps(fscal,dz00);
698 /* Update vectorial force */
699 fix0 = _mm256_add_ps(fix0,tx);
700 fiy0 = _mm256_add_ps(fiy0,ty);
701 fiz0 = _mm256_add_ps(fiz0,tz);
703 fjptrA = f+j_coord_offsetA;
704 fjptrB = f+j_coord_offsetB;
705 fjptrC = f+j_coord_offsetC;
706 fjptrD = f+j_coord_offsetD;
707 fjptrE = f+j_coord_offsetE;
708 fjptrF = f+j_coord_offsetF;
709 fjptrG = f+j_coord_offsetG;
710 fjptrH = f+j_coord_offsetH;
711 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
715 /* Inner loop uses 105 flops */
721 /* Get j neighbor index, and coordinate index */
722 jnrlistA = jjnr[jidx];
723 jnrlistB = jjnr[jidx+1];
724 jnrlistC = jjnr[jidx+2];
725 jnrlistD = jjnr[jidx+3];
726 jnrlistE = jjnr[jidx+4];
727 jnrlistF = jjnr[jidx+5];
728 jnrlistG = jjnr[jidx+6];
729 jnrlistH = jjnr[jidx+7];
730 /* Sign of each element will be negative for non-real atoms.
731 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
732 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
734 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
735 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
737 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
738 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
739 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
740 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
741 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
742 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
743 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
744 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
745 j_coord_offsetA = DIM*jnrA;
746 j_coord_offsetB = DIM*jnrB;
747 j_coord_offsetC = DIM*jnrC;
748 j_coord_offsetD = DIM*jnrD;
749 j_coord_offsetE = DIM*jnrE;
750 j_coord_offsetF = DIM*jnrF;
751 j_coord_offsetG = DIM*jnrG;
752 j_coord_offsetH = DIM*jnrH;
754 /* load j atom coordinates */
755 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
756 x+j_coord_offsetC,x+j_coord_offsetD,
757 x+j_coord_offsetE,x+j_coord_offsetF,
758 x+j_coord_offsetG,x+j_coord_offsetH,
761 /* Calculate displacement vector */
762 dx00 = _mm256_sub_ps(ix0,jx0);
763 dy00 = _mm256_sub_ps(iy0,jy0);
764 dz00 = _mm256_sub_ps(iz0,jz0);
766 /* Calculate squared distance and things based on it */
767 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
769 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
771 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
773 /* Load parameters for j particles */
774 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
775 charge+jnrC+0,charge+jnrD+0,
776 charge+jnrE+0,charge+jnrF+0,
777 charge+jnrG+0,charge+jnrH+0);
779 /**************************
780 * CALCULATE INTERACTIONS *
781 **************************/
783 if (gmx_mm256_any_lt(rsq00,rcutoff2))
786 r00 = _mm256_mul_ps(rsq00,rinv00);
787 r00 = _mm256_andnot_ps(dummy_mask,r00);
789 /* Compute parameters for interactions between i and j atoms */
790 qq00 = _mm256_mul_ps(iq0,jq0);
792 /* EWALD ELECTROSTATICS */
794 /* Analytical PME correction */
795 zeta2 = _mm256_mul_ps(beta2,rsq00);
796 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
797 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
798 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
799 felec = _mm256_mul_ps(qq00,felec);
800 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
801 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
802 velec = _mm256_sub_ps(rinv00,pmecorrV);
803 velec = _mm256_mul_ps(qq00,velec);
805 d = _mm256_sub_ps(r00,rswitch);
806 d = _mm256_max_ps(d,_mm256_setzero_ps());
807 d2 = _mm256_mul_ps(d,d);
808 sw = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
810 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
812 /* Evaluate switch function */
813 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
814 felec = _mm256_sub_ps( _mm256_mul_ps(felec,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(velec,dsw)) );
815 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
819 fscal = _mm256_and_ps(fscal,cutoff_mask);
821 fscal = _mm256_andnot_ps(dummy_mask,fscal);
823 /* Calculate temporary vectorial force */
824 tx = _mm256_mul_ps(fscal,dx00);
825 ty = _mm256_mul_ps(fscal,dy00);
826 tz = _mm256_mul_ps(fscal,dz00);
828 /* Update vectorial force */
829 fix0 = _mm256_add_ps(fix0,tx);
830 fiy0 = _mm256_add_ps(fiy0,ty);
831 fiz0 = _mm256_add_ps(fiz0,tz);
833 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
834 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
835 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
836 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
837 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
838 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
839 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
840 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
841 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
845 /* Inner loop uses 106 flops */
848 /* End of innermost loop */
850 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
851 f+i_coord_offset,fshift+i_shift_offset);
853 /* Increment number of inner iterations */
854 inneriter += j_index_end - j_index_start;
856 /* Outer loop uses 7 flops */
859 /* Increment number of outer iterations */
862 /* Update outer/inner flops */
864 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*106);