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36 * Note: this file was generated by the GROMACS avx_256_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_avx_256_double.h"
48 #include "kernelutil_x86_avx_256_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_VF_avx_256_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: LennardJones
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_VF_avx_256_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,C,D refer to j loop unrolling done with AVX, e.g. for the four 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;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
77 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
83 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 real * vdwioffsetptr0;
85 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
87 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
89 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
92 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
95 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
96 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
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;
117 krf = _mm256_set1_pd(fr->ic->k_rf);
118 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
119 crf = _mm256_set1_pd(fr->ic->c_rf);
120 nvdwtype = fr->ntype;
122 vdwtype = mdatoms->typeA;
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 = _mm256_set1_pd(rcutoff_scalar);
127 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
129 rswitch_scalar = fr->rvdw_switch;
130 rswitch = _mm256_set1_pd(rswitch_scalar);
131 /* Setup switch parameters */
132 d_scalar = rcutoff_scalar-rswitch_scalar;
133 d = _mm256_set1_pd(d_scalar);
134 swV3 = _mm256_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
135 swV4 = _mm256_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
136 swV5 = _mm256_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
137 swF2 = _mm256_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
138 swF3 = _mm256_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
139 swF4 = _mm256_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
141 /* Avoid stupid compiler warnings */
142 jnrA = jnrB = jnrC = jnrD = 0;
151 for(iidx=0;iidx<4*DIM;iidx++)
156 /* Start outer loop over neighborlists */
157 for(iidx=0; iidx<nri; iidx++)
159 /* Load shift vector for this list */
160 i_shift_offset = DIM*shiftidx[iidx];
162 /* Load limits for loop over neighbors */
163 j_index_start = jindex[iidx];
164 j_index_end = jindex[iidx+1];
166 /* Get outer coordinate index */
168 i_coord_offset = DIM*inr;
170 /* Load i particle coords and add shift vector */
171 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
173 fix0 = _mm256_setzero_pd();
174 fiy0 = _mm256_setzero_pd();
175 fiz0 = _mm256_setzero_pd();
177 /* Load parameters for i particles */
178 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
179 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
181 /* Reset potential sums */
182 velecsum = _mm256_setzero_pd();
183 vvdwsum = _mm256_setzero_pd();
185 /* Start inner kernel loop */
186 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
189 /* Get j neighbor index, and coordinate index */
194 j_coord_offsetA = DIM*jnrA;
195 j_coord_offsetB = DIM*jnrB;
196 j_coord_offsetC = DIM*jnrC;
197 j_coord_offsetD = DIM*jnrD;
199 /* load j atom coordinates */
200 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
201 x+j_coord_offsetC,x+j_coord_offsetD,
204 /* Calculate displacement vector */
205 dx00 = _mm256_sub_pd(ix0,jx0);
206 dy00 = _mm256_sub_pd(iy0,jy0);
207 dz00 = _mm256_sub_pd(iz0,jz0);
209 /* Calculate squared distance and things based on it */
210 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
212 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
214 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
216 /* Load parameters for j particles */
217 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
218 charge+jnrC+0,charge+jnrD+0);
219 vdwjidx0A = 2*vdwtype[jnrA+0];
220 vdwjidx0B = 2*vdwtype[jnrB+0];
221 vdwjidx0C = 2*vdwtype[jnrC+0];
222 vdwjidx0D = 2*vdwtype[jnrD+0];
224 /**************************
225 * CALCULATE INTERACTIONS *
226 **************************/
228 if (gmx_mm256_any_lt(rsq00,rcutoff2))
231 r00 = _mm256_mul_pd(rsq00,rinv00);
233 /* Compute parameters for interactions between i and j atoms */
234 qq00 = _mm256_mul_pd(iq0,jq0);
235 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
236 vdwioffsetptr0+vdwjidx0B,
237 vdwioffsetptr0+vdwjidx0C,
238 vdwioffsetptr0+vdwjidx0D,
241 /* REACTION-FIELD ELECTROSTATICS */
242 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
243 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
245 /* LENNARD-JONES DISPERSION/REPULSION */
247 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
248 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
249 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
250 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
251 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
253 d = _mm256_sub_pd(r00,rswitch);
254 d = _mm256_max_pd(d,_mm256_setzero_pd());
255 d2 = _mm256_mul_pd(d,d);
256 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)))))));
258 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
260 /* Evaluate switch function */
261 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
262 fvdw = _mm256_sub_pd( _mm256_mul_pd(fvdw,sw) , _mm256_mul_pd(rinv00,_mm256_mul_pd(vvdw,dsw)) );
263 vvdw = _mm256_mul_pd(vvdw,sw);
264 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
266 /* Update potential sum for this i atom from the interaction with this j atom. */
267 velec = _mm256_and_pd(velec,cutoff_mask);
268 velecsum = _mm256_add_pd(velecsum,velec);
269 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
270 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
272 fscal = _mm256_add_pd(felec,fvdw);
274 fscal = _mm256_and_pd(fscal,cutoff_mask);
276 /* Calculate temporary vectorial force */
277 tx = _mm256_mul_pd(fscal,dx00);
278 ty = _mm256_mul_pd(fscal,dy00);
279 tz = _mm256_mul_pd(fscal,dz00);
281 /* Update vectorial force */
282 fix0 = _mm256_add_pd(fix0,tx);
283 fiy0 = _mm256_add_pd(fiy0,ty);
284 fiz0 = _mm256_add_pd(fiz0,tz);
286 fjptrA = f+j_coord_offsetA;
287 fjptrB = f+j_coord_offsetB;
288 fjptrC = f+j_coord_offsetC;
289 fjptrD = f+j_coord_offsetD;
290 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
294 /* Inner loop uses 70 flops */
300 /* Get j neighbor index, and coordinate index */
301 jnrlistA = jjnr[jidx];
302 jnrlistB = jjnr[jidx+1];
303 jnrlistC = jjnr[jidx+2];
304 jnrlistD = jjnr[jidx+3];
305 /* Sign of each element will be negative for non-real atoms.
306 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
307 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
309 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
311 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
312 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
313 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
315 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
316 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
317 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
318 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
319 j_coord_offsetA = DIM*jnrA;
320 j_coord_offsetB = DIM*jnrB;
321 j_coord_offsetC = DIM*jnrC;
322 j_coord_offsetD = DIM*jnrD;
324 /* load j atom coordinates */
325 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
326 x+j_coord_offsetC,x+j_coord_offsetD,
329 /* Calculate displacement vector */
330 dx00 = _mm256_sub_pd(ix0,jx0);
331 dy00 = _mm256_sub_pd(iy0,jy0);
332 dz00 = _mm256_sub_pd(iz0,jz0);
334 /* Calculate squared distance and things based on it */
335 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
337 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
339 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
341 /* Load parameters for j particles */
342 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
343 charge+jnrC+0,charge+jnrD+0);
344 vdwjidx0A = 2*vdwtype[jnrA+0];
345 vdwjidx0B = 2*vdwtype[jnrB+0];
346 vdwjidx0C = 2*vdwtype[jnrC+0];
347 vdwjidx0D = 2*vdwtype[jnrD+0];
349 /**************************
350 * CALCULATE INTERACTIONS *
351 **************************/
353 if (gmx_mm256_any_lt(rsq00,rcutoff2))
356 r00 = _mm256_mul_pd(rsq00,rinv00);
357 r00 = _mm256_andnot_pd(dummy_mask,r00);
359 /* Compute parameters for interactions between i and j atoms */
360 qq00 = _mm256_mul_pd(iq0,jq0);
361 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
362 vdwioffsetptr0+vdwjidx0B,
363 vdwioffsetptr0+vdwjidx0C,
364 vdwioffsetptr0+vdwjidx0D,
367 /* REACTION-FIELD ELECTROSTATICS */
368 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
369 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
371 /* LENNARD-JONES DISPERSION/REPULSION */
373 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
374 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
375 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
376 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
377 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
379 d = _mm256_sub_pd(r00,rswitch);
380 d = _mm256_max_pd(d,_mm256_setzero_pd());
381 d2 = _mm256_mul_pd(d,d);
382 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)))))));
384 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
386 /* Evaluate switch function */
387 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
388 fvdw = _mm256_sub_pd( _mm256_mul_pd(fvdw,sw) , _mm256_mul_pd(rinv00,_mm256_mul_pd(vvdw,dsw)) );
389 vvdw = _mm256_mul_pd(vvdw,sw);
390 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
392 /* Update potential sum for this i atom from the interaction with this j atom. */
393 velec = _mm256_and_pd(velec,cutoff_mask);
394 velec = _mm256_andnot_pd(dummy_mask,velec);
395 velecsum = _mm256_add_pd(velecsum,velec);
396 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
397 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
398 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
400 fscal = _mm256_add_pd(felec,fvdw);
402 fscal = _mm256_and_pd(fscal,cutoff_mask);
404 fscal = _mm256_andnot_pd(dummy_mask,fscal);
406 /* Calculate temporary vectorial force */
407 tx = _mm256_mul_pd(fscal,dx00);
408 ty = _mm256_mul_pd(fscal,dy00);
409 tz = _mm256_mul_pd(fscal,dz00);
411 /* Update vectorial force */
412 fix0 = _mm256_add_pd(fix0,tx);
413 fiy0 = _mm256_add_pd(fiy0,ty);
414 fiz0 = _mm256_add_pd(fiz0,tz);
416 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
417 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
418 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
419 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
420 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
424 /* Inner loop uses 71 flops */
427 /* End of innermost loop */
429 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
430 f+i_coord_offset,fshift+i_shift_offset);
433 /* Update potential energies */
434 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
435 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
437 /* Increment number of inner iterations */
438 inneriter += j_index_end - j_index_start;
440 /* Outer loop uses 9 flops */
443 /* Increment number of outer iterations */
446 /* Update outer/inner flops */
448 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*71);
451 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_F_avx_256_double
452 * Electrostatics interaction: ReactionField
453 * VdW interaction: LennardJones
454 * Geometry: Particle-Particle
455 * Calculate force/pot: Force
458 nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_F_avx_256_double
459 (t_nblist * gmx_restrict nlist,
460 rvec * gmx_restrict xx,
461 rvec * gmx_restrict ff,
462 t_forcerec * gmx_restrict fr,
463 t_mdatoms * gmx_restrict mdatoms,
464 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
465 t_nrnb * gmx_restrict nrnb)
467 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
468 * just 0 for non-waters.
469 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
470 * jnr indices corresponding to data put in the four positions in the SIMD register.
472 int i_shift_offset,i_coord_offset,outeriter,inneriter;
473 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
474 int jnrA,jnrB,jnrC,jnrD;
475 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
476 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
477 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
478 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
480 real *shiftvec,*fshift,*x,*f;
481 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
483 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
484 real * vdwioffsetptr0;
485 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
486 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
487 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
488 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
489 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
492 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
495 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
496 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
497 __m256d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
498 real rswitch_scalar,d_scalar;
499 __m256d dummy_mask,cutoff_mask;
500 __m128 tmpmask0,tmpmask1;
501 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
502 __m256d one = _mm256_set1_pd(1.0);
503 __m256d two = _mm256_set1_pd(2.0);
509 jindex = nlist->jindex;
511 shiftidx = nlist->shift;
513 shiftvec = fr->shift_vec[0];
514 fshift = fr->fshift[0];
515 facel = _mm256_set1_pd(fr->epsfac);
516 charge = mdatoms->chargeA;
517 krf = _mm256_set1_pd(fr->ic->k_rf);
518 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
519 crf = _mm256_set1_pd(fr->ic->c_rf);
520 nvdwtype = fr->ntype;
522 vdwtype = mdatoms->typeA;
524 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
525 rcutoff_scalar = fr->rcoulomb;
526 rcutoff = _mm256_set1_pd(rcutoff_scalar);
527 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
529 rswitch_scalar = fr->rvdw_switch;
530 rswitch = _mm256_set1_pd(rswitch_scalar);
531 /* Setup switch parameters */
532 d_scalar = rcutoff_scalar-rswitch_scalar;
533 d = _mm256_set1_pd(d_scalar);
534 swV3 = _mm256_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
535 swV4 = _mm256_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
536 swV5 = _mm256_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
537 swF2 = _mm256_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
538 swF3 = _mm256_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
539 swF4 = _mm256_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
541 /* Avoid stupid compiler warnings */
542 jnrA = jnrB = jnrC = jnrD = 0;
551 for(iidx=0;iidx<4*DIM;iidx++)
556 /* Start outer loop over neighborlists */
557 for(iidx=0; iidx<nri; iidx++)
559 /* Load shift vector for this list */
560 i_shift_offset = DIM*shiftidx[iidx];
562 /* Load limits for loop over neighbors */
563 j_index_start = jindex[iidx];
564 j_index_end = jindex[iidx+1];
566 /* Get outer coordinate index */
568 i_coord_offset = DIM*inr;
570 /* Load i particle coords and add shift vector */
571 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
573 fix0 = _mm256_setzero_pd();
574 fiy0 = _mm256_setzero_pd();
575 fiz0 = _mm256_setzero_pd();
577 /* Load parameters for i particles */
578 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
579 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
581 /* Start inner kernel loop */
582 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
585 /* Get j neighbor index, and coordinate index */
590 j_coord_offsetA = DIM*jnrA;
591 j_coord_offsetB = DIM*jnrB;
592 j_coord_offsetC = DIM*jnrC;
593 j_coord_offsetD = DIM*jnrD;
595 /* load j atom coordinates */
596 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
597 x+j_coord_offsetC,x+j_coord_offsetD,
600 /* Calculate displacement vector */
601 dx00 = _mm256_sub_pd(ix0,jx0);
602 dy00 = _mm256_sub_pd(iy0,jy0);
603 dz00 = _mm256_sub_pd(iz0,jz0);
605 /* Calculate squared distance and things based on it */
606 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
608 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
610 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
612 /* Load parameters for j particles */
613 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
614 charge+jnrC+0,charge+jnrD+0);
615 vdwjidx0A = 2*vdwtype[jnrA+0];
616 vdwjidx0B = 2*vdwtype[jnrB+0];
617 vdwjidx0C = 2*vdwtype[jnrC+0];
618 vdwjidx0D = 2*vdwtype[jnrD+0];
620 /**************************
621 * CALCULATE INTERACTIONS *
622 **************************/
624 if (gmx_mm256_any_lt(rsq00,rcutoff2))
627 r00 = _mm256_mul_pd(rsq00,rinv00);
629 /* Compute parameters for interactions between i and j atoms */
630 qq00 = _mm256_mul_pd(iq0,jq0);
631 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
632 vdwioffsetptr0+vdwjidx0B,
633 vdwioffsetptr0+vdwjidx0C,
634 vdwioffsetptr0+vdwjidx0D,
637 /* REACTION-FIELD ELECTROSTATICS */
638 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
640 /* LENNARD-JONES DISPERSION/REPULSION */
642 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
643 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
644 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
645 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
646 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
648 d = _mm256_sub_pd(r00,rswitch);
649 d = _mm256_max_pd(d,_mm256_setzero_pd());
650 d2 = _mm256_mul_pd(d,d);
651 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)))))));
653 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
655 /* Evaluate switch function */
656 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
657 fvdw = _mm256_sub_pd( _mm256_mul_pd(fvdw,sw) , _mm256_mul_pd(rinv00,_mm256_mul_pd(vvdw,dsw)) );
658 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
660 fscal = _mm256_add_pd(felec,fvdw);
662 fscal = _mm256_and_pd(fscal,cutoff_mask);
664 /* Calculate temporary vectorial force */
665 tx = _mm256_mul_pd(fscal,dx00);
666 ty = _mm256_mul_pd(fscal,dy00);
667 tz = _mm256_mul_pd(fscal,dz00);
669 /* Update vectorial force */
670 fix0 = _mm256_add_pd(fix0,tx);
671 fiy0 = _mm256_add_pd(fiy0,ty);
672 fiz0 = _mm256_add_pd(fiz0,tz);
674 fjptrA = f+j_coord_offsetA;
675 fjptrB = f+j_coord_offsetB;
676 fjptrC = f+j_coord_offsetC;
677 fjptrD = f+j_coord_offsetD;
678 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
682 /* Inner loop uses 61 flops */
688 /* Get j neighbor index, and coordinate index */
689 jnrlistA = jjnr[jidx];
690 jnrlistB = jjnr[jidx+1];
691 jnrlistC = jjnr[jidx+2];
692 jnrlistD = jjnr[jidx+3];
693 /* Sign of each element will be negative for non-real atoms.
694 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
695 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
697 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
699 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
700 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
701 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
703 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
704 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
705 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
706 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
707 j_coord_offsetA = DIM*jnrA;
708 j_coord_offsetB = DIM*jnrB;
709 j_coord_offsetC = DIM*jnrC;
710 j_coord_offsetD = DIM*jnrD;
712 /* load j atom coordinates */
713 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
714 x+j_coord_offsetC,x+j_coord_offsetD,
717 /* Calculate displacement vector */
718 dx00 = _mm256_sub_pd(ix0,jx0);
719 dy00 = _mm256_sub_pd(iy0,jy0);
720 dz00 = _mm256_sub_pd(iz0,jz0);
722 /* Calculate squared distance and things based on it */
723 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
725 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
727 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
729 /* Load parameters for j particles */
730 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
731 charge+jnrC+0,charge+jnrD+0);
732 vdwjidx0A = 2*vdwtype[jnrA+0];
733 vdwjidx0B = 2*vdwtype[jnrB+0];
734 vdwjidx0C = 2*vdwtype[jnrC+0];
735 vdwjidx0D = 2*vdwtype[jnrD+0];
737 /**************************
738 * CALCULATE INTERACTIONS *
739 **************************/
741 if (gmx_mm256_any_lt(rsq00,rcutoff2))
744 r00 = _mm256_mul_pd(rsq00,rinv00);
745 r00 = _mm256_andnot_pd(dummy_mask,r00);
747 /* Compute parameters for interactions between i and j atoms */
748 qq00 = _mm256_mul_pd(iq0,jq0);
749 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
750 vdwioffsetptr0+vdwjidx0B,
751 vdwioffsetptr0+vdwjidx0C,
752 vdwioffsetptr0+vdwjidx0D,
755 /* REACTION-FIELD ELECTROSTATICS */
756 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
758 /* LENNARD-JONES DISPERSION/REPULSION */
760 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
761 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
762 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
763 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
764 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
766 d = _mm256_sub_pd(r00,rswitch);
767 d = _mm256_max_pd(d,_mm256_setzero_pd());
768 d2 = _mm256_mul_pd(d,d);
769 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)))))));
771 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
773 /* Evaluate switch function */
774 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
775 fvdw = _mm256_sub_pd( _mm256_mul_pd(fvdw,sw) , _mm256_mul_pd(rinv00,_mm256_mul_pd(vvdw,dsw)) );
776 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
778 fscal = _mm256_add_pd(felec,fvdw);
780 fscal = _mm256_and_pd(fscal,cutoff_mask);
782 fscal = _mm256_andnot_pd(dummy_mask,fscal);
784 /* Calculate temporary vectorial force */
785 tx = _mm256_mul_pd(fscal,dx00);
786 ty = _mm256_mul_pd(fscal,dy00);
787 tz = _mm256_mul_pd(fscal,dz00);
789 /* Update vectorial force */
790 fix0 = _mm256_add_pd(fix0,tx);
791 fiy0 = _mm256_add_pd(fiy0,ty);
792 fiz0 = _mm256_add_pd(fiz0,tz);
794 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
795 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
796 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
797 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
798 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
802 /* Inner loop uses 62 flops */
805 /* End of innermost loop */
807 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
808 f+i_coord_offset,fshift+i_shift_offset);
810 /* Increment number of inner iterations */
811 inneriter += j_index_end - j_index_start;
813 /* Outer loop uses 7 flops */
816 /* Increment number of outer iterations */
819 /* Update outer/inner flops */
821 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*62);