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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_ElecEwSw_VdwLJSw_GeomW4P1_VF_avx_256_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LennardJones
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_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 real * vdwioffsetptr1;
87 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 real * vdwioffsetptr2;
89 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
90 real * vdwioffsetptr3;
91 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
92 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
93 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
94 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
95 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
96 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
97 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
98 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
101 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
104 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
105 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
107 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
108 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
110 __m256d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
111 real rswitch_scalar,d_scalar;
112 __m256d dummy_mask,cutoff_mask;
113 __m128 tmpmask0,tmpmask1;
114 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
115 __m256d one = _mm256_set1_pd(1.0);
116 __m256d two = _mm256_set1_pd(2.0);
122 jindex = nlist->jindex;
124 shiftidx = nlist->shift;
126 shiftvec = fr->shift_vec[0];
127 fshift = fr->fshift[0];
128 facel = _mm256_set1_pd(fr->epsfac);
129 charge = mdatoms->chargeA;
130 nvdwtype = fr->ntype;
132 vdwtype = mdatoms->typeA;
134 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
135 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
136 beta2 = _mm256_mul_pd(beta,beta);
137 beta3 = _mm256_mul_pd(beta,beta2);
139 ewtab = fr->ic->tabq_coul_FDV0;
140 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
141 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
143 /* Setup water-specific parameters */
144 inr = nlist->iinr[0];
145 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
146 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
147 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
148 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
150 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
151 rcutoff_scalar = fr->rcoulomb;
152 rcutoff = _mm256_set1_pd(rcutoff_scalar);
153 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
155 rswitch_scalar = fr->rcoulomb_switch;
156 rswitch = _mm256_set1_pd(rswitch_scalar);
157 /* Setup switch parameters */
158 d_scalar = rcutoff_scalar-rswitch_scalar;
159 d = _mm256_set1_pd(d_scalar);
160 swV3 = _mm256_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
161 swV4 = _mm256_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
162 swV5 = _mm256_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
163 swF2 = _mm256_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
164 swF3 = _mm256_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
165 swF4 = _mm256_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
167 /* Avoid stupid compiler warnings */
168 jnrA = jnrB = jnrC = jnrD = 0;
177 for(iidx=0;iidx<4*DIM;iidx++)
182 /* Start outer loop over neighborlists */
183 for(iidx=0; iidx<nri; iidx++)
185 /* Load shift vector for this list */
186 i_shift_offset = DIM*shiftidx[iidx];
188 /* Load limits for loop over neighbors */
189 j_index_start = jindex[iidx];
190 j_index_end = jindex[iidx+1];
192 /* Get outer coordinate index */
194 i_coord_offset = DIM*inr;
196 /* Load i particle coords and add shift vector */
197 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
198 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
200 fix0 = _mm256_setzero_pd();
201 fiy0 = _mm256_setzero_pd();
202 fiz0 = _mm256_setzero_pd();
203 fix1 = _mm256_setzero_pd();
204 fiy1 = _mm256_setzero_pd();
205 fiz1 = _mm256_setzero_pd();
206 fix2 = _mm256_setzero_pd();
207 fiy2 = _mm256_setzero_pd();
208 fiz2 = _mm256_setzero_pd();
209 fix3 = _mm256_setzero_pd();
210 fiy3 = _mm256_setzero_pd();
211 fiz3 = _mm256_setzero_pd();
213 /* Reset potential sums */
214 velecsum = _mm256_setzero_pd();
215 vvdwsum = _mm256_setzero_pd();
217 /* Start inner kernel loop */
218 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
221 /* Get j neighbor index, and coordinate index */
226 j_coord_offsetA = DIM*jnrA;
227 j_coord_offsetB = DIM*jnrB;
228 j_coord_offsetC = DIM*jnrC;
229 j_coord_offsetD = DIM*jnrD;
231 /* load j atom coordinates */
232 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
233 x+j_coord_offsetC,x+j_coord_offsetD,
236 /* Calculate displacement vector */
237 dx00 = _mm256_sub_pd(ix0,jx0);
238 dy00 = _mm256_sub_pd(iy0,jy0);
239 dz00 = _mm256_sub_pd(iz0,jz0);
240 dx10 = _mm256_sub_pd(ix1,jx0);
241 dy10 = _mm256_sub_pd(iy1,jy0);
242 dz10 = _mm256_sub_pd(iz1,jz0);
243 dx20 = _mm256_sub_pd(ix2,jx0);
244 dy20 = _mm256_sub_pd(iy2,jy0);
245 dz20 = _mm256_sub_pd(iz2,jz0);
246 dx30 = _mm256_sub_pd(ix3,jx0);
247 dy30 = _mm256_sub_pd(iy3,jy0);
248 dz30 = _mm256_sub_pd(iz3,jz0);
250 /* Calculate squared distance and things based on it */
251 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
252 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
253 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
254 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
256 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
257 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
258 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
259 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
261 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
262 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
263 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
264 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
266 /* Load parameters for j particles */
267 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
268 charge+jnrC+0,charge+jnrD+0);
269 vdwjidx0A = 2*vdwtype[jnrA+0];
270 vdwjidx0B = 2*vdwtype[jnrB+0];
271 vdwjidx0C = 2*vdwtype[jnrC+0];
272 vdwjidx0D = 2*vdwtype[jnrD+0];
274 fjx0 = _mm256_setzero_pd();
275 fjy0 = _mm256_setzero_pd();
276 fjz0 = _mm256_setzero_pd();
278 /**************************
279 * CALCULATE INTERACTIONS *
280 **************************/
282 if (gmx_mm256_any_lt(rsq00,rcutoff2))
285 r00 = _mm256_mul_pd(rsq00,rinv00);
287 /* Compute parameters for interactions between i and j atoms */
288 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
289 vdwioffsetptr0+vdwjidx0B,
290 vdwioffsetptr0+vdwjidx0C,
291 vdwioffsetptr0+vdwjidx0D,
294 /* LENNARD-JONES DISPERSION/REPULSION */
296 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
297 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
298 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
299 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
300 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
302 d = _mm256_sub_pd(r00,rswitch);
303 d = _mm256_max_pd(d,_mm256_setzero_pd());
304 d2 = _mm256_mul_pd(d,d);
305 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)))))));
307 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
309 /* Evaluate switch function */
310 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
311 fvdw = _mm256_sub_pd( _mm256_mul_pd(fvdw,sw) , _mm256_mul_pd(rinv00,_mm256_mul_pd(vvdw,dsw)) );
312 vvdw = _mm256_mul_pd(vvdw,sw);
313 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
315 /* Update potential sum for this i atom from the interaction with this j atom. */
316 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
317 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
321 fscal = _mm256_and_pd(fscal,cutoff_mask);
323 /* Calculate temporary vectorial force */
324 tx = _mm256_mul_pd(fscal,dx00);
325 ty = _mm256_mul_pd(fscal,dy00);
326 tz = _mm256_mul_pd(fscal,dz00);
328 /* Update vectorial force */
329 fix0 = _mm256_add_pd(fix0,tx);
330 fiy0 = _mm256_add_pd(fiy0,ty);
331 fiz0 = _mm256_add_pd(fiz0,tz);
333 fjx0 = _mm256_add_pd(fjx0,tx);
334 fjy0 = _mm256_add_pd(fjy0,ty);
335 fjz0 = _mm256_add_pd(fjz0,tz);
339 /**************************
340 * CALCULATE INTERACTIONS *
341 **************************/
343 if (gmx_mm256_any_lt(rsq10,rcutoff2))
346 r10 = _mm256_mul_pd(rsq10,rinv10);
348 /* Compute parameters for interactions between i and j atoms */
349 qq10 = _mm256_mul_pd(iq1,jq0);
351 /* EWALD ELECTROSTATICS */
353 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
354 ewrt = _mm256_mul_pd(r10,ewtabscale);
355 ewitab = _mm256_cvttpd_epi32(ewrt);
356 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
357 ewitab = _mm_slli_epi32(ewitab,2);
358 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
359 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
360 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
361 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
362 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
363 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
364 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
365 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(rinv10,velec));
366 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
368 d = _mm256_sub_pd(r10,rswitch);
369 d = _mm256_max_pd(d,_mm256_setzero_pd());
370 d2 = _mm256_mul_pd(d,d);
371 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)))))));
373 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
375 /* Evaluate switch function */
376 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
377 felec = _mm256_sub_pd( _mm256_mul_pd(felec,sw) , _mm256_mul_pd(rinv10,_mm256_mul_pd(velec,dsw)) );
378 velec = _mm256_mul_pd(velec,sw);
379 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
381 /* Update potential sum for this i atom from the interaction with this j atom. */
382 velec = _mm256_and_pd(velec,cutoff_mask);
383 velecsum = _mm256_add_pd(velecsum,velec);
387 fscal = _mm256_and_pd(fscal,cutoff_mask);
389 /* Calculate temporary vectorial force */
390 tx = _mm256_mul_pd(fscal,dx10);
391 ty = _mm256_mul_pd(fscal,dy10);
392 tz = _mm256_mul_pd(fscal,dz10);
394 /* Update vectorial force */
395 fix1 = _mm256_add_pd(fix1,tx);
396 fiy1 = _mm256_add_pd(fiy1,ty);
397 fiz1 = _mm256_add_pd(fiz1,tz);
399 fjx0 = _mm256_add_pd(fjx0,tx);
400 fjy0 = _mm256_add_pd(fjy0,ty);
401 fjz0 = _mm256_add_pd(fjz0,tz);
405 /**************************
406 * CALCULATE INTERACTIONS *
407 **************************/
409 if (gmx_mm256_any_lt(rsq20,rcutoff2))
412 r20 = _mm256_mul_pd(rsq20,rinv20);
414 /* Compute parameters for interactions between i and j atoms */
415 qq20 = _mm256_mul_pd(iq2,jq0);
417 /* EWALD ELECTROSTATICS */
419 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
420 ewrt = _mm256_mul_pd(r20,ewtabscale);
421 ewitab = _mm256_cvttpd_epi32(ewrt);
422 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
423 ewitab = _mm_slli_epi32(ewitab,2);
424 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
425 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
426 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
427 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
428 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
429 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
430 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
431 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(rinv20,velec));
432 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
434 d = _mm256_sub_pd(r20,rswitch);
435 d = _mm256_max_pd(d,_mm256_setzero_pd());
436 d2 = _mm256_mul_pd(d,d);
437 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)))))));
439 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
441 /* Evaluate switch function */
442 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
443 felec = _mm256_sub_pd( _mm256_mul_pd(felec,sw) , _mm256_mul_pd(rinv20,_mm256_mul_pd(velec,dsw)) );
444 velec = _mm256_mul_pd(velec,sw);
445 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
447 /* Update potential sum for this i atom from the interaction with this j atom. */
448 velec = _mm256_and_pd(velec,cutoff_mask);
449 velecsum = _mm256_add_pd(velecsum,velec);
453 fscal = _mm256_and_pd(fscal,cutoff_mask);
455 /* Calculate temporary vectorial force */
456 tx = _mm256_mul_pd(fscal,dx20);
457 ty = _mm256_mul_pd(fscal,dy20);
458 tz = _mm256_mul_pd(fscal,dz20);
460 /* Update vectorial force */
461 fix2 = _mm256_add_pd(fix2,tx);
462 fiy2 = _mm256_add_pd(fiy2,ty);
463 fiz2 = _mm256_add_pd(fiz2,tz);
465 fjx0 = _mm256_add_pd(fjx0,tx);
466 fjy0 = _mm256_add_pd(fjy0,ty);
467 fjz0 = _mm256_add_pd(fjz0,tz);
471 /**************************
472 * CALCULATE INTERACTIONS *
473 **************************/
475 if (gmx_mm256_any_lt(rsq30,rcutoff2))
478 r30 = _mm256_mul_pd(rsq30,rinv30);
480 /* Compute parameters for interactions between i and j atoms */
481 qq30 = _mm256_mul_pd(iq3,jq0);
483 /* EWALD ELECTROSTATICS */
485 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
486 ewrt = _mm256_mul_pd(r30,ewtabscale);
487 ewitab = _mm256_cvttpd_epi32(ewrt);
488 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
489 ewitab = _mm_slli_epi32(ewitab,2);
490 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
491 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
492 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
493 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
494 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
495 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
496 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
497 velec = _mm256_mul_pd(qq30,_mm256_sub_pd(rinv30,velec));
498 felec = _mm256_mul_pd(_mm256_mul_pd(qq30,rinv30),_mm256_sub_pd(rinvsq30,felec));
500 d = _mm256_sub_pd(r30,rswitch);
501 d = _mm256_max_pd(d,_mm256_setzero_pd());
502 d2 = _mm256_mul_pd(d,d);
503 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)))))));
505 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
507 /* Evaluate switch function */
508 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
509 felec = _mm256_sub_pd( _mm256_mul_pd(felec,sw) , _mm256_mul_pd(rinv30,_mm256_mul_pd(velec,dsw)) );
510 velec = _mm256_mul_pd(velec,sw);
511 cutoff_mask = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
513 /* Update potential sum for this i atom from the interaction with this j atom. */
514 velec = _mm256_and_pd(velec,cutoff_mask);
515 velecsum = _mm256_add_pd(velecsum,velec);
519 fscal = _mm256_and_pd(fscal,cutoff_mask);
521 /* Calculate temporary vectorial force */
522 tx = _mm256_mul_pd(fscal,dx30);
523 ty = _mm256_mul_pd(fscal,dy30);
524 tz = _mm256_mul_pd(fscal,dz30);
526 /* Update vectorial force */
527 fix3 = _mm256_add_pd(fix3,tx);
528 fiy3 = _mm256_add_pd(fiy3,ty);
529 fiz3 = _mm256_add_pd(fiz3,tz);
531 fjx0 = _mm256_add_pd(fjx0,tx);
532 fjy0 = _mm256_add_pd(fjy0,ty);
533 fjz0 = _mm256_add_pd(fjz0,tz);
537 fjptrA = f+j_coord_offsetA;
538 fjptrB = f+j_coord_offsetB;
539 fjptrC = f+j_coord_offsetC;
540 fjptrD = f+j_coord_offsetD;
542 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
544 /* Inner loop uses 257 flops */
550 /* Get j neighbor index, and coordinate index */
551 jnrlistA = jjnr[jidx];
552 jnrlistB = jjnr[jidx+1];
553 jnrlistC = jjnr[jidx+2];
554 jnrlistD = jjnr[jidx+3];
555 /* Sign of each element will be negative for non-real atoms.
556 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
557 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
559 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
561 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
562 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
563 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
565 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
566 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
567 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
568 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
569 j_coord_offsetA = DIM*jnrA;
570 j_coord_offsetB = DIM*jnrB;
571 j_coord_offsetC = DIM*jnrC;
572 j_coord_offsetD = DIM*jnrD;
574 /* load j atom coordinates */
575 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
576 x+j_coord_offsetC,x+j_coord_offsetD,
579 /* Calculate displacement vector */
580 dx00 = _mm256_sub_pd(ix0,jx0);
581 dy00 = _mm256_sub_pd(iy0,jy0);
582 dz00 = _mm256_sub_pd(iz0,jz0);
583 dx10 = _mm256_sub_pd(ix1,jx0);
584 dy10 = _mm256_sub_pd(iy1,jy0);
585 dz10 = _mm256_sub_pd(iz1,jz0);
586 dx20 = _mm256_sub_pd(ix2,jx0);
587 dy20 = _mm256_sub_pd(iy2,jy0);
588 dz20 = _mm256_sub_pd(iz2,jz0);
589 dx30 = _mm256_sub_pd(ix3,jx0);
590 dy30 = _mm256_sub_pd(iy3,jy0);
591 dz30 = _mm256_sub_pd(iz3,jz0);
593 /* Calculate squared distance and things based on it */
594 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
595 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
596 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
597 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
599 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
600 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
601 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
602 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
604 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
605 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
606 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
607 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
609 /* Load parameters for j particles */
610 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
611 charge+jnrC+0,charge+jnrD+0);
612 vdwjidx0A = 2*vdwtype[jnrA+0];
613 vdwjidx0B = 2*vdwtype[jnrB+0];
614 vdwjidx0C = 2*vdwtype[jnrC+0];
615 vdwjidx0D = 2*vdwtype[jnrD+0];
617 fjx0 = _mm256_setzero_pd();
618 fjy0 = _mm256_setzero_pd();
619 fjz0 = _mm256_setzero_pd();
621 /**************************
622 * CALCULATE INTERACTIONS *
623 **************************/
625 if (gmx_mm256_any_lt(rsq00,rcutoff2))
628 r00 = _mm256_mul_pd(rsq00,rinv00);
629 r00 = _mm256_andnot_pd(dummy_mask,r00);
631 /* Compute parameters for interactions between i and j atoms */
632 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
633 vdwioffsetptr0+vdwjidx0B,
634 vdwioffsetptr0+vdwjidx0C,
635 vdwioffsetptr0+vdwjidx0D,
638 /* LENNARD-JONES DISPERSION/REPULSION */
640 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
641 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
642 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
643 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
644 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
646 d = _mm256_sub_pd(r00,rswitch);
647 d = _mm256_max_pd(d,_mm256_setzero_pd());
648 d2 = _mm256_mul_pd(d,d);
649 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)))))));
651 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
653 /* Evaluate switch function */
654 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
655 fvdw = _mm256_sub_pd( _mm256_mul_pd(fvdw,sw) , _mm256_mul_pd(rinv00,_mm256_mul_pd(vvdw,dsw)) );
656 vvdw = _mm256_mul_pd(vvdw,sw);
657 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
659 /* Update potential sum for this i atom from the interaction with this j atom. */
660 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
661 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
662 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
666 fscal = _mm256_and_pd(fscal,cutoff_mask);
668 fscal = _mm256_andnot_pd(dummy_mask,fscal);
670 /* Calculate temporary vectorial force */
671 tx = _mm256_mul_pd(fscal,dx00);
672 ty = _mm256_mul_pd(fscal,dy00);
673 tz = _mm256_mul_pd(fscal,dz00);
675 /* Update vectorial force */
676 fix0 = _mm256_add_pd(fix0,tx);
677 fiy0 = _mm256_add_pd(fiy0,ty);
678 fiz0 = _mm256_add_pd(fiz0,tz);
680 fjx0 = _mm256_add_pd(fjx0,tx);
681 fjy0 = _mm256_add_pd(fjy0,ty);
682 fjz0 = _mm256_add_pd(fjz0,tz);
686 /**************************
687 * CALCULATE INTERACTIONS *
688 **************************/
690 if (gmx_mm256_any_lt(rsq10,rcutoff2))
693 r10 = _mm256_mul_pd(rsq10,rinv10);
694 r10 = _mm256_andnot_pd(dummy_mask,r10);
696 /* Compute parameters for interactions between i and j atoms */
697 qq10 = _mm256_mul_pd(iq1,jq0);
699 /* EWALD ELECTROSTATICS */
701 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
702 ewrt = _mm256_mul_pd(r10,ewtabscale);
703 ewitab = _mm256_cvttpd_epi32(ewrt);
704 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
705 ewitab = _mm_slli_epi32(ewitab,2);
706 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
707 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
708 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
709 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
710 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
711 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
712 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
713 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(rinv10,velec));
714 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
716 d = _mm256_sub_pd(r10,rswitch);
717 d = _mm256_max_pd(d,_mm256_setzero_pd());
718 d2 = _mm256_mul_pd(d,d);
719 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)))))));
721 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
723 /* Evaluate switch function */
724 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
725 felec = _mm256_sub_pd( _mm256_mul_pd(felec,sw) , _mm256_mul_pd(rinv10,_mm256_mul_pd(velec,dsw)) );
726 velec = _mm256_mul_pd(velec,sw);
727 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
729 /* Update potential sum for this i atom from the interaction with this j atom. */
730 velec = _mm256_and_pd(velec,cutoff_mask);
731 velec = _mm256_andnot_pd(dummy_mask,velec);
732 velecsum = _mm256_add_pd(velecsum,velec);
736 fscal = _mm256_and_pd(fscal,cutoff_mask);
738 fscal = _mm256_andnot_pd(dummy_mask,fscal);
740 /* Calculate temporary vectorial force */
741 tx = _mm256_mul_pd(fscal,dx10);
742 ty = _mm256_mul_pd(fscal,dy10);
743 tz = _mm256_mul_pd(fscal,dz10);
745 /* Update vectorial force */
746 fix1 = _mm256_add_pd(fix1,tx);
747 fiy1 = _mm256_add_pd(fiy1,ty);
748 fiz1 = _mm256_add_pd(fiz1,tz);
750 fjx0 = _mm256_add_pd(fjx0,tx);
751 fjy0 = _mm256_add_pd(fjy0,ty);
752 fjz0 = _mm256_add_pd(fjz0,tz);
756 /**************************
757 * CALCULATE INTERACTIONS *
758 **************************/
760 if (gmx_mm256_any_lt(rsq20,rcutoff2))
763 r20 = _mm256_mul_pd(rsq20,rinv20);
764 r20 = _mm256_andnot_pd(dummy_mask,r20);
766 /* Compute parameters for interactions between i and j atoms */
767 qq20 = _mm256_mul_pd(iq2,jq0);
769 /* EWALD ELECTROSTATICS */
771 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
772 ewrt = _mm256_mul_pd(r20,ewtabscale);
773 ewitab = _mm256_cvttpd_epi32(ewrt);
774 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
775 ewitab = _mm_slli_epi32(ewitab,2);
776 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
777 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
778 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
779 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
780 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
781 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
782 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
783 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(rinv20,velec));
784 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
786 d = _mm256_sub_pd(r20,rswitch);
787 d = _mm256_max_pd(d,_mm256_setzero_pd());
788 d2 = _mm256_mul_pd(d,d);
789 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)))))));
791 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
793 /* Evaluate switch function */
794 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
795 felec = _mm256_sub_pd( _mm256_mul_pd(felec,sw) , _mm256_mul_pd(rinv20,_mm256_mul_pd(velec,dsw)) );
796 velec = _mm256_mul_pd(velec,sw);
797 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
799 /* Update potential sum for this i atom from the interaction with this j atom. */
800 velec = _mm256_and_pd(velec,cutoff_mask);
801 velec = _mm256_andnot_pd(dummy_mask,velec);
802 velecsum = _mm256_add_pd(velecsum,velec);
806 fscal = _mm256_and_pd(fscal,cutoff_mask);
808 fscal = _mm256_andnot_pd(dummy_mask,fscal);
810 /* Calculate temporary vectorial force */
811 tx = _mm256_mul_pd(fscal,dx20);
812 ty = _mm256_mul_pd(fscal,dy20);
813 tz = _mm256_mul_pd(fscal,dz20);
815 /* Update vectorial force */
816 fix2 = _mm256_add_pd(fix2,tx);
817 fiy2 = _mm256_add_pd(fiy2,ty);
818 fiz2 = _mm256_add_pd(fiz2,tz);
820 fjx0 = _mm256_add_pd(fjx0,tx);
821 fjy0 = _mm256_add_pd(fjy0,ty);
822 fjz0 = _mm256_add_pd(fjz0,tz);
826 /**************************
827 * CALCULATE INTERACTIONS *
828 **************************/
830 if (gmx_mm256_any_lt(rsq30,rcutoff2))
833 r30 = _mm256_mul_pd(rsq30,rinv30);
834 r30 = _mm256_andnot_pd(dummy_mask,r30);
836 /* Compute parameters for interactions between i and j atoms */
837 qq30 = _mm256_mul_pd(iq3,jq0);
839 /* EWALD ELECTROSTATICS */
841 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
842 ewrt = _mm256_mul_pd(r30,ewtabscale);
843 ewitab = _mm256_cvttpd_epi32(ewrt);
844 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
845 ewitab = _mm_slli_epi32(ewitab,2);
846 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
847 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
848 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
849 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
850 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
851 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
852 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
853 velec = _mm256_mul_pd(qq30,_mm256_sub_pd(rinv30,velec));
854 felec = _mm256_mul_pd(_mm256_mul_pd(qq30,rinv30),_mm256_sub_pd(rinvsq30,felec));
856 d = _mm256_sub_pd(r30,rswitch);
857 d = _mm256_max_pd(d,_mm256_setzero_pd());
858 d2 = _mm256_mul_pd(d,d);
859 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)))))));
861 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
863 /* Evaluate switch function */
864 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
865 felec = _mm256_sub_pd( _mm256_mul_pd(felec,sw) , _mm256_mul_pd(rinv30,_mm256_mul_pd(velec,dsw)) );
866 velec = _mm256_mul_pd(velec,sw);
867 cutoff_mask = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
869 /* Update potential sum for this i atom from the interaction with this j atom. */
870 velec = _mm256_and_pd(velec,cutoff_mask);
871 velec = _mm256_andnot_pd(dummy_mask,velec);
872 velecsum = _mm256_add_pd(velecsum,velec);
876 fscal = _mm256_and_pd(fscal,cutoff_mask);
878 fscal = _mm256_andnot_pd(dummy_mask,fscal);
880 /* Calculate temporary vectorial force */
881 tx = _mm256_mul_pd(fscal,dx30);
882 ty = _mm256_mul_pd(fscal,dy30);
883 tz = _mm256_mul_pd(fscal,dz30);
885 /* Update vectorial force */
886 fix3 = _mm256_add_pd(fix3,tx);
887 fiy3 = _mm256_add_pd(fiy3,ty);
888 fiz3 = _mm256_add_pd(fiz3,tz);
890 fjx0 = _mm256_add_pd(fjx0,tx);
891 fjy0 = _mm256_add_pd(fjy0,ty);
892 fjz0 = _mm256_add_pd(fjz0,tz);
896 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
897 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
898 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
899 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
901 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
903 /* Inner loop uses 261 flops */
906 /* End of innermost loop */
908 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
909 f+i_coord_offset,fshift+i_shift_offset);
912 /* Update potential energies */
913 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
914 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
916 /* Increment number of inner iterations */
917 inneriter += j_index_end - j_index_start;
919 /* Outer loop uses 26 flops */
922 /* Increment number of outer iterations */
925 /* Update outer/inner flops */
927 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*261);
930 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_F_avx_256_double
931 * Electrostatics interaction: Ewald
932 * VdW interaction: LennardJones
933 * Geometry: Water4-Particle
934 * Calculate force/pot: Force
937 nb_kernel_ElecEwSw_VdwLJSw_GeomW4P1_F_avx_256_double
938 (t_nblist * gmx_restrict nlist,
939 rvec * gmx_restrict xx,
940 rvec * gmx_restrict ff,
941 t_forcerec * gmx_restrict fr,
942 t_mdatoms * gmx_restrict mdatoms,
943 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
944 t_nrnb * gmx_restrict nrnb)
946 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
947 * just 0 for non-waters.
948 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
949 * jnr indices corresponding to data put in the four positions in the SIMD register.
951 int i_shift_offset,i_coord_offset,outeriter,inneriter;
952 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
953 int jnrA,jnrB,jnrC,jnrD;
954 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
955 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
956 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
957 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
959 real *shiftvec,*fshift,*x,*f;
960 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
962 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
963 real * vdwioffsetptr0;
964 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
965 real * vdwioffsetptr1;
966 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
967 real * vdwioffsetptr2;
968 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
969 real * vdwioffsetptr3;
970 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
971 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
972 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
973 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
974 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
975 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
976 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
977 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
980 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
983 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
984 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
986 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
987 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
989 __m256d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
990 real rswitch_scalar,d_scalar;
991 __m256d dummy_mask,cutoff_mask;
992 __m128 tmpmask0,tmpmask1;
993 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
994 __m256d one = _mm256_set1_pd(1.0);
995 __m256d two = _mm256_set1_pd(2.0);
1001 jindex = nlist->jindex;
1003 shiftidx = nlist->shift;
1005 shiftvec = fr->shift_vec[0];
1006 fshift = fr->fshift[0];
1007 facel = _mm256_set1_pd(fr->epsfac);
1008 charge = mdatoms->chargeA;
1009 nvdwtype = fr->ntype;
1010 vdwparam = fr->nbfp;
1011 vdwtype = mdatoms->typeA;
1013 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
1014 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
1015 beta2 = _mm256_mul_pd(beta,beta);
1016 beta3 = _mm256_mul_pd(beta,beta2);
1018 ewtab = fr->ic->tabq_coul_FDV0;
1019 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
1020 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
1022 /* Setup water-specific parameters */
1023 inr = nlist->iinr[0];
1024 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1025 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1026 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
1027 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1029 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1030 rcutoff_scalar = fr->rcoulomb;
1031 rcutoff = _mm256_set1_pd(rcutoff_scalar);
1032 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
1034 rswitch_scalar = fr->rcoulomb_switch;
1035 rswitch = _mm256_set1_pd(rswitch_scalar);
1036 /* Setup switch parameters */
1037 d_scalar = rcutoff_scalar-rswitch_scalar;
1038 d = _mm256_set1_pd(d_scalar);
1039 swV3 = _mm256_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
1040 swV4 = _mm256_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1041 swV5 = _mm256_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1042 swF2 = _mm256_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
1043 swF3 = _mm256_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1044 swF4 = _mm256_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1046 /* Avoid stupid compiler warnings */
1047 jnrA = jnrB = jnrC = jnrD = 0;
1048 j_coord_offsetA = 0;
1049 j_coord_offsetB = 0;
1050 j_coord_offsetC = 0;
1051 j_coord_offsetD = 0;
1056 for(iidx=0;iidx<4*DIM;iidx++)
1058 scratch[iidx] = 0.0;
1061 /* Start outer loop over neighborlists */
1062 for(iidx=0; iidx<nri; iidx++)
1064 /* Load shift vector for this list */
1065 i_shift_offset = DIM*shiftidx[iidx];
1067 /* Load limits for loop over neighbors */
1068 j_index_start = jindex[iidx];
1069 j_index_end = jindex[iidx+1];
1071 /* Get outer coordinate index */
1073 i_coord_offset = DIM*inr;
1075 /* Load i particle coords and add shift vector */
1076 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1077 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1079 fix0 = _mm256_setzero_pd();
1080 fiy0 = _mm256_setzero_pd();
1081 fiz0 = _mm256_setzero_pd();
1082 fix1 = _mm256_setzero_pd();
1083 fiy1 = _mm256_setzero_pd();
1084 fiz1 = _mm256_setzero_pd();
1085 fix2 = _mm256_setzero_pd();
1086 fiy2 = _mm256_setzero_pd();
1087 fiz2 = _mm256_setzero_pd();
1088 fix3 = _mm256_setzero_pd();
1089 fiy3 = _mm256_setzero_pd();
1090 fiz3 = _mm256_setzero_pd();
1092 /* Start inner kernel loop */
1093 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1096 /* Get j neighbor index, and coordinate index */
1098 jnrB = jjnr[jidx+1];
1099 jnrC = jjnr[jidx+2];
1100 jnrD = jjnr[jidx+3];
1101 j_coord_offsetA = DIM*jnrA;
1102 j_coord_offsetB = DIM*jnrB;
1103 j_coord_offsetC = DIM*jnrC;
1104 j_coord_offsetD = DIM*jnrD;
1106 /* load j atom coordinates */
1107 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1108 x+j_coord_offsetC,x+j_coord_offsetD,
1111 /* Calculate displacement vector */
1112 dx00 = _mm256_sub_pd(ix0,jx0);
1113 dy00 = _mm256_sub_pd(iy0,jy0);
1114 dz00 = _mm256_sub_pd(iz0,jz0);
1115 dx10 = _mm256_sub_pd(ix1,jx0);
1116 dy10 = _mm256_sub_pd(iy1,jy0);
1117 dz10 = _mm256_sub_pd(iz1,jz0);
1118 dx20 = _mm256_sub_pd(ix2,jx0);
1119 dy20 = _mm256_sub_pd(iy2,jy0);
1120 dz20 = _mm256_sub_pd(iz2,jz0);
1121 dx30 = _mm256_sub_pd(ix3,jx0);
1122 dy30 = _mm256_sub_pd(iy3,jy0);
1123 dz30 = _mm256_sub_pd(iz3,jz0);
1125 /* Calculate squared distance and things based on it */
1126 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1127 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1128 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1129 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
1131 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1132 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1133 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1134 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
1136 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1137 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1138 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1139 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
1141 /* Load parameters for j particles */
1142 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1143 charge+jnrC+0,charge+jnrD+0);
1144 vdwjidx0A = 2*vdwtype[jnrA+0];
1145 vdwjidx0B = 2*vdwtype[jnrB+0];
1146 vdwjidx0C = 2*vdwtype[jnrC+0];
1147 vdwjidx0D = 2*vdwtype[jnrD+0];
1149 fjx0 = _mm256_setzero_pd();
1150 fjy0 = _mm256_setzero_pd();
1151 fjz0 = _mm256_setzero_pd();
1153 /**************************
1154 * CALCULATE INTERACTIONS *
1155 **************************/
1157 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1160 r00 = _mm256_mul_pd(rsq00,rinv00);
1162 /* Compute parameters for interactions between i and j atoms */
1163 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1164 vdwioffsetptr0+vdwjidx0B,
1165 vdwioffsetptr0+vdwjidx0C,
1166 vdwioffsetptr0+vdwjidx0D,
1169 /* LENNARD-JONES DISPERSION/REPULSION */
1171 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1172 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
1173 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
1174 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
1175 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
1177 d = _mm256_sub_pd(r00,rswitch);
1178 d = _mm256_max_pd(d,_mm256_setzero_pd());
1179 d2 = _mm256_mul_pd(d,d);
1180 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)))))));
1182 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
1184 /* Evaluate switch function */
1185 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1186 fvdw = _mm256_sub_pd( _mm256_mul_pd(fvdw,sw) , _mm256_mul_pd(rinv00,_mm256_mul_pd(vvdw,dsw)) );
1187 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1191 fscal = _mm256_and_pd(fscal,cutoff_mask);
1193 /* Calculate temporary vectorial force */
1194 tx = _mm256_mul_pd(fscal,dx00);
1195 ty = _mm256_mul_pd(fscal,dy00);
1196 tz = _mm256_mul_pd(fscal,dz00);
1198 /* Update vectorial force */
1199 fix0 = _mm256_add_pd(fix0,tx);
1200 fiy0 = _mm256_add_pd(fiy0,ty);
1201 fiz0 = _mm256_add_pd(fiz0,tz);
1203 fjx0 = _mm256_add_pd(fjx0,tx);
1204 fjy0 = _mm256_add_pd(fjy0,ty);
1205 fjz0 = _mm256_add_pd(fjz0,tz);
1209 /**************************
1210 * CALCULATE INTERACTIONS *
1211 **************************/
1213 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1216 r10 = _mm256_mul_pd(rsq10,rinv10);
1218 /* Compute parameters for interactions between i and j atoms */
1219 qq10 = _mm256_mul_pd(iq1,jq0);
1221 /* EWALD ELECTROSTATICS */
1223 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1224 ewrt = _mm256_mul_pd(r10,ewtabscale);
1225 ewitab = _mm256_cvttpd_epi32(ewrt);
1226 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1227 ewitab = _mm_slli_epi32(ewitab,2);
1228 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1229 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1230 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1231 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1232 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1233 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1234 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1235 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(rinv10,velec));
1236 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1238 d = _mm256_sub_pd(r10,rswitch);
1239 d = _mm256_max_pd(d,_mm256_setzero_pd());
1240 d2 = _mm256_mul_pd(d,d);
1241 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)))))));
1243 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
1245 /* Evaluate switch function */
1246 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1247 felec = _mm256_sub_pd( _mm256_mul_pd(felec,sw) , _mm256_mul_pd(rinv10,_mm256_mul_pd(velec,dsw)) );
1248 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1252 fscal = _mm256_and_pd(fscal,cutoff_mask);
1254 /* Calculate temporary vectorial force */
1255 tx = _mm256_mul_pd(fscal,dx10);
1256 ty = _mm256_mul_pd(fscal,dy10);
1257 tz = _mm256_mul_pd(fscal,dz10);
1259 /* Update vectorial force */
1260 fix1 = _mm256_add_pd(fix1,tx);
1261 fiy1 = _mm256_add_pd(fiy1,ty);
1262 fiz1 = _mm256_add_pd(fiz1,tz);
1264 fjx0 = _mm256_add_pd(fjx0,tx);
1265 fjy0 = _mm256_add_pd(fjy0,ty);
1266 fjz0 = _mm256_add_pd(fjz0,tz);
1270 /**************************
1271 * CALCULATE INTERACTIONS *
1272 **************************/
1274 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1277 r20 = _mm256_mul_pd(rsq20,rinv20);
1279 /* Compute parameters for interactions between i and j atoms */
1280 qq20 = _mm256_mul_pd(iq2,jq0);
1282 /* EWALD ELECTROSTATICS */
1284 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1285 ewrt = _mm256_mul_pd(r20,ewtabscale);
1286 ewitab = _mm256_cvttpd_epi32(ewrt);
1287 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1288 ewitab = _mm_slli_epi32(ewitab,2);
1289 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1290 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1291 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1292 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1293 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1294 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1295 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1296 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(rinv20,velec));
1297 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1299 d = _mm256_sub_pd(r20,rswitch);
1300 d = _mm256_max_pd(d,_mm256_setzero_pd());
1301 d2 = _mm256_mul_pd(d,d);
1302 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)))))));
1304 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
1306 /* Evaluate switch function */
1307 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1308 felec = _mm256_sub_pd( _mm256_mul_pd(felec,sw) , _mm256_mul_pd(rinv20,_mm256_mul_pd(velec,dsw)) );
1309 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1313 fscal = _mm256_and_pd(fscal,cutoff_mask);
1315 /* Calculate temporary vectorial force */
1316 tx = _mm256_mul_pd(fscal,dx20);
1317 ty = _mm256_mul_pd(fscal,dy20);
1318 tz = _mm256_mul_pd(fscal,dz20);
1320 /* Update vectorial force */
1321 fix2 = _mm256_add_pd(fix2,tx);
1322 fiy2 = _mm256_add_pd(fiy2,ty);
1323 fiz2 = _mm256_add_pd(fiz2,tz);
1325 fjx0 = _mm256_add_pd(fjx0,tx);
1326 fjy0 = _mm256_add_pd(fjy0,ty);
1327 fjz0 = _mm256_add_pd(fjz0,tz);
1331 /**************************
1332 * CALCULATE INTERACTIONS *
1333 **************************/
1335 if (gmx_mm256_any_lt(rsq30,rcutoff2))
1338 r30 = _mm256_mul_pd(rsq30,rinv30);
1340 /* Compute parameters for interactions between i and j atoms */
1341 qq30 = _mm256_mul_pd(iq3,jq0);
1343 /* EWALD ELECTROSTATICS */
1345 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1346 ewrt = _mm256_mul_pd(r30,ewtabscale);
1347 ewitab = _mm256_cvttpd_epi32(ewrt);
1348 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1349 ewitab = _mm_slli_epi32(ewitab,2);
1350 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1351 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1352 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1353 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1354 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1355 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1356 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1357 velec = _mm256_mul_pd(qq30,_mm256_sub_pd(rinv30,velec));
1358 felec = _mm256_mul_pd(_mm256_mul_pd(qq30,rinv30),_mm256_sub_pd(rinvsq30,felec));
1360 d = _mm256_sub_pd(r30,rswitch);
1361 d = _mm256_max_pd(d,_mm256_setzero_pd());
1362 d2 = _mm256_mul_pd(d,d);
1363 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)))))));
1365 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
1367 /* Evaluate switch function */
1368 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1369 felec = _mm256_sub_pd( _mm256_mul_pd(felec,sw) , _mm256_mul_pd(rinv30,_mm256_mul_pd(velec,dsw)) );
1370 cutoff_mask = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
1374 fscal = _mm256_and_pd(fscal,cutoff_mask);
1376 /* Calculate temporary vectorial force */
1377 tx = _mm256_mul_pd(fscal,dx30);
1378 ty = _mm256_mul_pd(fscal,dy30);
1379 tz = _mm256_mul_pd(fscal,dz30);
1381 /* Update vectorial force */
1382 fix3 = _mm256_add_pd(fix3,tx);
1383 fiy3 = _mm256_add_pd(fiy3,ty);
1384 fiz3 = _mm256_add_pd(fiz3,tz);
1386 fjx0 = _mm256_add_pd(fjx0,tx);
1387 fjy0 = _mm256_add_pd(fjy0,ty);
1388 fjz0 = _mm256_add_pd(fjz0,tz);
1392 fjptrA = f+j_coord_offsetA;
1393 fjptrB = f+j_coord_offsetB;
1394 fjptrC = f+j_coord_offsetC;
1395 fjptrD = f+j_coord_offsetD;
1397 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1399 /* Inner loop uses 245 flops */
1402 if(jidx<j_index_end)
1405 /* Get j neighbor index, and coordinate index */
1406 jnrlistA = jjnr[jidx];
1407 jnrlistB = jjnr[jidx+1];
1408 jnrlistC = jjnr[jidx+2];
1409 jnrlistD = jjnr[jidx+3];
1410 /* Sign of each element will be negative for non-real atoms.
1411 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1412 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1414 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1416 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1417 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1418 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1420 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1421 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1422 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1423 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1424 j_coord_offsetA = DIM*jnrA;
1425 j_coord_offsetB = DIM*jnrB;
1426 j_coord_offsetC = DIM*jnrC;
1427 j_coord_offsetD = DIM*jnrD;
1429 /* load j atom coordinates */
1430 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1431 x+j_coord_offsetC,x+j_coord_offsetD,
1434 /* Calculate displacement vector */
1435 dx00 = _mm256_sub_pd(ix0,jx0);
1436 dy00 = _mm256_sub_pd(iy0,jy0);
1437 dz00 = _mm256_sub_pd(iz0,jz0);
1438 dx10 = _mm256_sub_pd(ix1,jx0);
1439 dy10 = _mm256_sub_pd(iy1,jy0);
1440 dz10 = _mm256_sub_pd(iz1,jz0);
1441 dx20 = _mm256_sub_pd(ix2,jx0);
1442 dy20 = _mm256_sub_pd(iy2,jy0);
1443 dz20 = _mm256_sub_pd(iz2,jz0);
1444 dx30 = _mm256_sub_pd(ix3,jx0);
1445 dy30 = _mm256_sub_pd(iy3,jy0);
1446 dz30 = _mm256_sub_pd(iz3,jz0);
1448 /* Calculate squared distance and things based on it */
1449 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1450 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1451 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1452 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
1454 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1455 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1456 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1457 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
1459 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1460 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1461 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1462 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
1464 /* Load parameters for j particles */
1465 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1466 charge+jnrC+0,charge+jnrD+0);
1467 vdwjidx0A = 2*vdwtype[jnrA+0];
1468 vdwjidx0B = 2*vdwtype[jnrB+0];
1469 vdwjidx0C = 2*vdwtype[jnrC+0];
1470 vdwjidx0D = 2*vdwtype[jnrD+0];
1472 fjx0 = _mm256_setzero_pd();
1473 fjy0 = _mm256_setzero_pd();
1474 fjz0 = _mm256_setzero_pd();
1476 /**************************
1477 * CALCULATE INTERACTIONS *
1478 **************************/
1480 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1483 r00 = _mm256_mul_pd(rsq00,rinv00);
1484 r00 = _mm256_andnot_pd(dummy_mask,r00);
1486 /* Compute parameters for interactions between i and j atoms */
1487 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1488 vdwioffsetptr0+vdwjidx0B,
1489 vdwioffsetptr0+vdwjidx0C,
1490 vdwioffsetptr0+vdwjidx0D,
1493 /* LENNARD-JONES DISPERSION/REPULSION */
1495 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1496 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
1497 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
1498 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
1499 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
1501 d = _mm256_sub_pd(r00,rswitch);
1502 d = _mm256_max_pd(d,_mm256_setzero_pd());
1503 d2 = _mm256_mul_pd(d,d);
1504 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)))))));
1506 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
1508 /* Evaluate switch function */
1509 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1510 fvdw = _mm256_sub_pd( _mm256_mul_pd(fvdw,sw) , _mm256_mul_pd(rinv00,_mm256_mul_pd(vvdw,dsw)) );
1511 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1515 fscal = _mm256_and_pd(fscal,cutoff_mask);
1517 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1519 /* Calculate temporary vectorial force */
1520 tx = _mm256_mul_pd(fscal,dx00);
1521 ty = _mm256_mul_pd(fscal,dy00);
1522 tz = _mm256_mul_pd(fscal,dz00);
1524 /* Update vectorial force */
1525 fix0 = _mm256_add_pd(fix0,tx);
1526 fiy0 = _mm256_add_pd(fiy0,ty);
1527 fiz0 = _mm256_add_pd(fiz0,tz);
1529 fjx0 = _mm256_add_pd(fjx0,tx);
1530 fjy0 = _mm256_add_pd(fjy0,ty);
1531 fjz0 = _mm256_add_pd(fjz0,tz);
1535 /**************************
1536 * CALCULATE INTERACTIONS *
1537 **************************/
1539 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1542 r10 = _mm256_mul_pd(rsq10,rinv10);
1543 r10 = _mm256_andnot_pd(dummy_mask,r10);
1545 /* Compute parameters for interactions between i and j atoms */
1546 qq10 = _mm256_mul_pd(iq1,jq0);
1548 /* EWALD ELECTROSTATICS */
1550 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1551 ewrt = _mm256_mul_pd(r10,ewtabscale);
1552 ewitab = _mm256_cvttpd_epi32(ewrt);
1553 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1554 ewitab = _mm_slli_epi32(ewitab,2);
1555 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1556 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1557 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1558 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1559 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1560 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1561 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1562 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(rinv10,velec));
1563 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1565 d = _mm256_sub_pd(r10,rswitch);
1566 d = _mm256_max_pd(d,_mm256_setzero_pd());
1567 d2 = _mm256_mul_pd(d,d);
1568 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)))))));
1570 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
1572 /* Evaluate switch function */
1573 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1574 felec = _mm256_sub_pd( _mm256_mul_pd(felec,sw) , _mm256_mul_pd(rinv10,_mm256_mul_pd(velec,dsw)) );
1575 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1579 fscal = _mm256_and_pd(fscal,cutoff_mask);
1581 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1583 /* Calculate temporary vectorial force */
1584 tx = _mm256_mul_pd(fscal,dx10);
1585 ty = _mm256_mul_pd(fscal,dy10);
1586 tz = _mm256_mul_pd(fscal,dz10);
1588 /* Update vectorial force */
1589 fix1 = _mm256_add_pd(fix1,tx);
1590 fiy1 = _mm256_add_pd(fiy1,ty);
1591 fiz1 = _mm256_add_pd(fiz1,tz);
1593 fjx0 = _mm256_add_pd(fjx0,tx);
1594 fjy0 = _mm256_add_pd(fjy0,ty);
1595 fjz0 = _mm256_add_pd(fjz0,tz);
1599 /**************************
1600 * CALCULATE INTERACTIONS *
1601 **************************/
1603 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1606 r20 = _mm256_mul_pd(rsq20,rinv20);
1607 r20 = _mm256_andnot_pd(dummy_mask,r20);
1609 /* Compute parameters for interactions between i and j atoms */
1610 qq20 = _mm256_mul_pd(iq2,jq0);
1612 /* EWALD ELECTROSTATICS */
1614 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1615 ewrt = _mm256_mul_pd(r20,ewtabscale);
1616 ewitab = _mm256_cvttpd_epi32(ewrt);
1617 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1618 ewitab = _mm_slli_epi32(ewitab,2);
1619 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1620 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1621 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1622 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1623 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1624 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1625 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1626 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(rinv20,velec));
1627 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1629 d = _mm256_sub_pd(r20,rswitch);
1630 d = _mm256_max_pd(d,_mm256_setzero_pd());
1631 d2 = _mm256_mul_pd(d,d);
1632 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)))))));
1634 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
1636 /* Evaluate switch function */
1637 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1638 felec = _mm256_sub_pd( _mm256_mul_pd(felec,sw) , _mm256_mul_pd(rinv20,_mm256_mul_pd(velec,dsw)) );
1639 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1643 fscal = _mm256_and_pd(fscal,cutoff_mask);
1645 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1647 /* Calculate temporary vectorial force */
1648 tx = _mm256_mul_pd(fscal,dx20);
1649 ty = _mm256_mul_pd(fscal,dy20);
1650 tz = _mm256_mul_pd(fscal,dz20);
1652 /* Update vectorial force */
1653 fix2 = _mm256_add_pd(fix2,tx);
1654 fiy2 = _mm256_add_pd(fiy2,ty);
1655 fiz2 = _mm256_add_pd(fiz2,tz);
1657 fjx0 = _mm256_add_pd(fjx0,tx);
1658 fjy0 = _mm256_add_pd(fjy0,ty);
1659 fjz0 = _mm256_add_pd(fjz0,tz);
1663 /**************************
1664 * CALCULATE INTERACTIONS *
1665 **************************/
1667 if (gmx_mm256_any_lt(rsq30,rcutoff2))
1670 r30 = _mm256_mul_pd(rsq30,rinv30);
1671 r30 = _mm256_andnot_pd(dummy_mask,r30);
1673 /* Compute parameters for interactions between i and j atoms */
1674 qq30 = _mm256_mul_pd(iq3,jq0);
1676 /* EWALD ELECTROSTATICS */
1678 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1679 ewrt = _mm256_mul_pd(r30,ewtabscale);
1680 ewitab = _mm256_cvttpd_epi32(ewrt);
1681 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1682 ewitab = _mm_slli_epi32(ewitab,2);
1683 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1684 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1685 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1686 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1687 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1688 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1689 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1690 velec = _mm256_mul_pd(qq30,_mm256_sub_pd(rinv30,velec));
1691 felec = _mm256_mul_pd(_mm256_mul_pd(qq30,rinv30),_mm256_sub_pd(rinvsq30,felec));
1693 d = _mm256_sub_pd(r30,rswitch);
1694 d = _mm256_max_pd(d,_mm256_setzero_pd());
1695 d2 = _mm256_mul_pd(d,d);
1696 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)))))));
1698 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
1700 /* Evaluate switch function */
1701 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1702 felec = _mm256_sub_pd( _mm256_mul_pd(felec,sw) , _mm256_mul_pd(rinv30,_mm256_mul_pd(velec,dsw)) );
1703 cutoff_mask = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
1707 fscal = _mm256_and_pd(fscal,cutoff_mask);
1709 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1711 /* Calculate temporary vectorial force */
1712 tx = _mm256_mul_pd(fscal,dx30);
1713 ty = _mm256_mul_pd(fscal,dy30);
1714 tz = _mm256_mul_pd(fscal,dz30);
1716 /* Update vectorial force */
1717 fix3 = _mm256_add_pd(fix3,tx);
1718 fiy3 = _mm256_add_pd(fiy3,ty);
1719 fiz3 = _mm256_add_pd(fiz3,tz);
1721 fjx0 = _mm256_add_pd(fjx0,tx);
1722 fjy0 = _mm256_add_pd(fjy0,ty);
1723 fjz0 = _mm256_add_pd(fjz0,tz);
1727 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1728 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1729 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1730 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1732 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1734 /* Inner loop uses 249 flops */
1737 /* End of innermost loop */
1739 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1740 f+i_coord_offset,fshift+i_shift_offset);
1742 /* Increment number of inner iterations */
1743 inneriter += j_index_end - j_index_start;
1745 /* Outer loop uses 24 flops */
1748 /* Increment number of outer iterations */
1751 /* Update outer/inner flops */
1753 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*249);