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36 * Note: this file was generated by the GROMACS avx_256_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_256_double.h"
50 #include "kernelutil_x86_avx_256_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_VF_avx_256_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_VF_avx_256_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
79 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
85 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 real * vdwioffsetptr1;
89 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 real * vdwioffsetptr2;
91 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
93 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
94 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
95 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
96 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
97 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
98 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
99 __m256d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
100 __m256d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
101 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
102 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
103 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
104 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
105 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
106 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
107 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
110 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
113 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
114 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
116 __m128i ifour = _mm_set1_epi32(4);
117 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
119 __m256d dummy_mask,cutoff_mask;
120 __m128 tmpmask0,tmpmask1;
121 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
122 __m256d one = _mm256_set1_pd(1.0);
123 __m256d two = _mm256_set1_pd(2.0);
129 jindex = nlist->jindex;
131 shiftidx = nlist->shift;
133 shiftvec = fr->shift_vec[0];
134 fshift = fr->fshift[0];
135 facel = _mm256_set1_pd(fr->epsfac);
136 charge = mdatoms->chargeA;
137 krf = _mm256_set1_pd(fr->ic->k_rf);
138 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
139 crf = _mm256_set1_pd(fr->ic->c_rf);
140 nvdwtype = fr->ntype;
142 vdwtype = mdatoms->typeA;
144 vftab = kernel_data->table_vdw->data;
145 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
147 /* Setup water-specific parameters */
148 inr = nlist->iinr[0];
149 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
150 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
151 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
152 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
154 jq0 = _mm256_set1_pd(charge[inr+0]);
155 jq1 = _mm256_set1_pd(charge[inr+1]);
156 jq2 = _mm256_set1_pd(charge[inr+2]);
157 vdwjidx0A = 2*vdwtype[inr+0];
158 qq00 = _mm256_mul_pd(iq0,jq0);
159 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
160 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
161 qq01 = _mm256_mul_pd(iq0,jq1);
162 qq02 = _mm256_mul_pd(iq0,jq2);
163 qq10 = _mm256_mul_pd(iq1,jq0);
164 qq11 = _mm256_mul_pd(iq1,jq1);
165 qq12 = _mm256_mul_pd(iq1,jq2);
166 qq20 = _mm256_mul_pd(iq2,jq0);
167 qq21 = _mm256_mul_pd(iq2,jq1);
168 qq22 = _mm256_mul_pd(iq2,jq2);
170 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
171 rcutoff_scalar = fr->rcoulomb;
172 rcutoff = _mm256_set1_pd(rcutoff_scalar);
173 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
175 /* Avoid stupid compiler warnings */
176 jnrA = jnrB = jnrC = jnrD = 0;
185 for(iidx=0;iidx<4*DIM;iidx++)
190 /* Start outer loop over neighborlists */
191 for(iidx=0; iidx<nri; iidx++)
193 /* Load shift vector for this list */
194 i_shift_offset = DIM*shiftidx[iidx];
196 /* Load limits for loop over neighbors */
197 j_index_start = jindex[iidx];
198 j_index_end = jindex[iidx+1];
200 /* Get outer coordinate index */
202 i_coord_offset = DIM*inr;
204 /* Load i particle coords and add shift vector */
205 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
206 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
208 fix0 = _mm256_setzero_pd();
209 fiy0 = _mm256_setzero_pd();
210 fiz0 = _mm256_setzero_pd();
211 fix1 = _mm256_setzero_pd();
212 fiy1 = _mm256_setzero_pd();
213 fiz1 = _mm256_setzero_pd();
214 fix2 = _mm256_setzero_pd();
215 fiy2 = _mm256_setzero_pd();
216 fiz2 = _mm256_setzero_pd();
218 /* Reset potential sums */
219 velecsum = _mm256_setzero_pd();
220 vvdwsum = _mm256_setzero_pd();
222 /* Start inner kernel loop */
223 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
226 /* Get j neighbor index, and coordinate index */
231 j_coord_offsetA = DIM*jnrA;
232 j_coord_offsetB = DIM*jnrB;
233 j_coord_offsetC = DIM*jnrC;
234 j_coord_offsetD = DIM*jnrD;
236 /* load j atom coordinates */
237 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
238 x+j_coord_offsetC,x+j_coord_offsetD,
239 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
241 /* Calculate displacement vector */
242 dx00 = _mm256_sub_pd(ix0,jx0);
243 dy00 = _mm256_sub_pd(iy0,jy0);
244 dz00 = _mm256_sub_pd(iz0,jz0);
245 dx01 = _mm256_sub_pd(ix0,jx1);
246 dy01 = _mm256_sub_pd(iy0,jy1);
247 dz01 = _mm256_sub_pd(iz0,jz1);
248 dx02 = _mm256_sub_pd(ix0,jx2);
249 dy02 = _mm256_sub_pd(iy0,jy2);
250 dz02 = _mm256_sub_pd(iz0,jz2);
251 dx10 = _mm256_sub_pd(ix1,jx0);
252 dy10 = _mm256_sub_pd(iy1,jy0);
253 dz10 = _mm256_sub_pd(iz1,jz0);
254 dx11 = _mm256_sub_pd(ix1,jx1);
255 dy11 = _mm256_sub_pd(iy1,jy1);
256 dz11 = _mm256_sub_pd(iz1,jz1);
257 dx12 = _mm256_sub_pd(ix1,jx2);
258 dy12 = _mm256_sub_pd(iy1,jy2);
259 dz12 = _mm256_sub_pd(iz1,jz2);
260 dx20 = _mm256_sub_pd(ix2,jx0);
261 dy20 = _mm256_sub_pd(iy2,jy0);
262 dz20 = _mm256_sub_pd(iz2,jz0);
263 dx21 = _mm256_sub_pd(ix2,jx1);
264 dy21 = _mm256_sub_pd(iy2,jy1);
265 dz21 = _mm256_sub_pd(iz2,jz1);
266 dx22 = _mm256_sub_pd(ix2,jx2);
267 dy22 = _mm256_sub_pd(iy2,jy2);
268 dz22 = _mm256_sub_pd(iz2,jz2);
270 /* Calculate squared distance and things based on it */
271 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
272 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
273 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
274 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
275 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
276 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
277 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
278 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
279 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
281 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
282 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
283 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
284 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
285 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
286 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
287 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
288 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
289 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
291 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
292 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
293 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
294 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
295 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
296 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
297 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
298 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
299 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
301 fjx0 = _mm256_setzero_pd();
302 fjy0 = _mm256_setzero_pd();
303 fjz0 = _mm256_setzero_pd();
304 fjx1 = _mm256_setzero_pd();
305 fjy1 = _mm256_setzero_pd();
306 fjz1 = _mm256_setzero_pd();
307 fjx2 = _mm256_setzero_pd();
308 fjy2 = _mm256_setzero_pd();
309 fjz2 = _mm256_setzero_pd();
311 /**************************
312 * CALCULATE INTERACTIONS *
313 **************************/
315 if (gmx_mm256_any_lt(rsq00,rcutoff2))
318 r00 = _mm256_mul_pd(rsq00,rinv00);
320 /* Calculate table index by multiplying r with table scale and truncate to integer */
321 rt = _mm256_mul_pd(r00,vftabscale);
322 vfitab = _mm256_cvttpd_epi32(rt);
323 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
324 vfitab = _mm_slli_epi32(vfitab,3);
326 /* REACTION-FIELD ELECTROSTATICS */
327 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
328 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
330 /* CUBIC SPLINE TABLE DISPERSION */
331 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
332 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
333 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
334 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
335 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
336 Heps = _mm256_mul_pd(vfeps,H);
337 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
338 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
339 vvdw6 = _mm256_mul_pd(c6_00,VV);
340 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
341 fvdw6 = _mm256_mul_pd(c6_00,FF);
343 /* CUBIC SPLINE TABLE REPULSION */
344 vfitab = _mm_add_epi32(vfitab,ifour);
345 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
346 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
347 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
348 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
349 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
350 Heps = _mm256_mul_pd(vfeps,H);
351 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
352 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
353 vvdw12 = _mm256_mul_pd(c12_00,VV);
354 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
355 fvdw12 = _mm256_mul_pd(c12_00,FF);
356 vvdw = _mm256_add_pd(vvdw12,vvdw6);
357 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
359 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
361 /* Update potential sum for this i atom from the interaction with this j atom. */
362 velec = _mm256_and_pd(velec,cutoff_mask);
363 velecsum = _mm256_add_pd(velecsum,velec);
364 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
365 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
367 fscal = _mm256_add_pd(felec,fvdw);
369 fscal = _mm256_and_pd(fscal,cutoff_mask);
371 /* Calculate temporary vectorial force */
372 tx = _mm256_mul_pd(fscal,dx00);
373 ty = _mm256_mul_pd(fscal,dy00);
374 tz = _mm256_mul_pd(fscal,dz00);
376 /* Update vectorial force */
377 fix0 = _mm256_add_pd(fix0,tx);
378 fiy0 = _mm256_add_pd(fiy0,ty);
379 fiz0 = _mm256_add_pd(fiz0,tz);
381 fjx0 = _mm256_add_pd(fjx0,tx);
382 fjy0 = _mm256_add_pd(fjy0,ty);
383 fjz0 = _mm256_add_pd(fjz0,tz);
387 /**************************
388 * CALCULATE INTERACTIONS *
389 **************************/
391 if (gmx_mm256_any_lt(rsq01,rcutoff2))
394 /* REACTION-FIELD ELECTROSTATICS */
395 velec = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_add_pd(rinv01,_mm256_mul_pd(krf,rsq01)),crf));
396 felec = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
398 cutoff_mask = _mm256_cmp_pd(rsq01,rcutoff2,_CMP_LT_OQ);
400 /* Update potential sum for this i atom from the interaction with this j atom. */
401 velec = _mm256_and_pd(velec,cutoff_mask);
402 velecsum = _mm256_add_pd(velecsum,velec);
406 fscal = _mm256_and_pd(fscal,cutoff_mask);
408 /* Calculate temporary vectorial force */
409 tx = _mm256_mul_pd(fscal,dx01);
410 ty = _mm256_mul_pd(fscal,dy01);
411 tz = _mm256_mul_pd(fscal,dz01);
413 /* Update vectorial force */
414 fix0 = _mm256_add_pd(fix0,tx);
415 fiy0 = _mm256_add_pd(fiy0,ty);
416 fiz0 = _mm256_add_pd(fiz0,tz);
418 fjx1 = _mm256_add_pd(fjx1,tx);
419 fjy1 = _mm256_add_pd(fjy1,ty);
420 fjz1 = _mm256_add_pd(fjz1,tz);
424 /**************************
425 * CALCULATE INTERACTIONS *
426 **************************/
428 if (gmx_mm256_any_lt(rsq02,rcutoff2))
431 /* REACTION-FIELD ELECTROSTATICS */
432 velec = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_add_pd(rinv02,_mm256_mul_pd(krf,rsq02)),crf));
433 felec = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
435 cutoff_mask = _mm256_cmp_pd(rsq02,rcutoff2,_CMP_LT_OQ);
437 /* Update potential sum for this i atom from the interaction with this j atom. */
438 velec = _mm256_and_pd(velec,cutoff_mask);
439 velecsum = _mm256_add_pd(velecsum,velec);
443 fscal = _mm256_and_pd(fscal,cutoff_mask);
445 /* Calculate temporary vectorial force */
446 tx = _mm256_mul_pd(fscal,dx02);
447 ty = _mm256_mul_pd(fscal,dy02);
448 tz = _mm256_mul_pd(fscal,dz02);
450 /* Update vectorial force */
451 fix0 = _mm256_add_pd(fix0,tx);
452 fiy0 = _mm256_add_pd(fiy0,ty);
453 fiz0 = _mm256_add_pd(fiz0,tz);
455 fjx2 = _mm256_add_pd(fjx2,tx);
456 fjy2 = _mm256_add_pd(fjy2,ty);
457 fjz2 = _mm256_add_pd(fjz2,tz);
461 /**************************
462 * CALCULATE INTERACTIONS *
463 **************************/
465 if (gmx_mm256_any_lt(rsq10,rcutoff2))
468 /* REACTION-FIELD ELECTROSTATICS */
469 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
470 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
472 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
474 /* Update potential sum for this i atom from the interaction with this j atom. */
475 velec = _mm256_and_pd(velec,cutoff_mask);
476 velecsum = _mm256_add_pd(velecsum,velec);
480 fscal = _mm256_and_pd(fscal,cutoff_mask);
482 /* Calculate temporary vectorial force */
483 tx = _mm256_mul_pd(fscal,dx10);
484 ty = _mm256_mul_pd(fscal,dy10);
485 tz = _mm256_mul_pd(fscal,dz10);
487 /* Update vectorial force */
488 fix1 = _mm256_add_pd(fix1,tx);
489 fiy1 = _mm256_add_pd(fiy1,ty);
490 fiz1 = _mm256_add_pd(fiz1,tz);
492 fjx0 = _mm256_add_pd(fjx0,tx);
493 fjy0 = _mm256_add_pd(fjy0,ty);
494 fjz0 = _mm256_add_pd(fjz0,tz);
498 /**************************
499 * CALCULATE INTERACTIONS *
500 **************************/
502 if (gmx_mm256_any_lt(rsq11,rcutoff2))
505 /* REACTION-FIELD ELECTROSTATICS */
506 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
507 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
509 cutoff_mask = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
511 /* Update potential sum for this i atom from the interaction with this j atom. */
512 velec = _mm256_and_pd(velec,cutoff_mask);
513 velecsum = _mm256_add_pd(velecsum,velec);
517 fscal = _mm256_and_pd(fscal,cutoff_mask);
519 /* Calculate temporary vectorial force */
520 tx = _mm256_mul_pd(fscal,dx11);
521 ty = _mm256_mul_pd(fscal,dy11);
522 tz = _mm256_mul_pd(fscal,dz11);
524 /* Update vectorial force */
525 fix1 = _mm256_add_pd(fix1,tx);
526 fiy1 = _mm256_add_pd(fiy1,ty);
527 fiz1 = _mm256_add_pd(fiz1,tz);
529 fjx1 = _mm256_add_pd(fjx1,tx);
530 fjy1 = _mm256_add_pd(fjy1,ty);
531 fjz1 = _mm256_add_pd(fjz1,tz);
535 /**************************
536 * CALCULATE INTERACTIONS *
537 **************************/
539 if (gmx_mm256_any_lt(rsq12,rcutoff2))
542 /* REACTION-FIELD ELECTROSTATICS */
543 velec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
544 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
546 cutoff_mask = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
548 /* Update potential sum for this i atom from the interaction with this j atom. */
549 velec = _mm256_and_pd(velec,cutoff_mask);
550 velecsum = _mm256_add_pd(velecsum,velec);
554 fscal = _mm256_and_pd(fscal,cutoff_mask);
556 /* Calculate temporary vectorial force */
557 tx = _mm256_mul_pd(fscal,dx12);
558 ty = _mm256_mul_pd(fscal,dy12);
559 tz = _mm256_mul_pd(fscal,dz12);
561 /* Update vectorial force */
562 fix1 = _mm256_add_pd(fix1,tx);
563 fiy1 = _mm256_add_pd(fiy1,ty);
564 fiz1 = _mm256_add_pd(fiz1,tz);
566 fjx2 = _mm256_add_pd(fjx2,tx);
567 fjy2 = _mm256_add_pd(fjy2,ty);
568 fjz2 = _mm256_add_pd(fjz2,tz);
572 /**************************
573 * CALCULATE INTERACTIONS *
574 **************************/
576 if (gmx_mm256_any_lt(rsq20,rcutoff2))
579 /* REACTION-FIELD ELECTROSTATICS */
580 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
581 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
583 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
585 /* Update potential sum for this i atom from the interaction with this j atom. */
586 velec = _mm256_and_pd(velec,cutoff_mask);
587 velecsum = _mm256_add_pd(velecsum,velec);
591 fscal = _mm256_and_pd(fscal,cutoff_mask);
593 /* Calculate temporary vectorial force */
594 tx = _mm256_mul_pd(fscal,dx20);
595 ty = _mm256_mul_pd(fscal,dy20);
596 tz = _mm256_mul_pd(fscal,dz20);
598 /* Update vectorial force */
599 fix2 = _mm256_add_pd(fix2,tx);
600 fiy2 = _mm256_add_pd(fiy2,ty);
601 fiz2 = _mm256_add_pd(fiz2,tz);
603 fjx0 = _mm256_add_pd(fjx0,tx);
604 fjy0 = _mm256_add_pd(fjy0,ty);
605 fjz0 = _mm256_add_pd(fjz0,tz);
609 /**************************
610 * CALCULATE INTERACTIONS *
611 **************************/
613 if (gmx_mm256_any_lt(rsq21,rcutoff2))
616 /* REACTION-FIELD ELECTROSTATICS */
617 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
618 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
620 cutoff_mask = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
622 /* Update potential sum for this i atom from the interaction with this j atom. */
623 velec = _mm256_and_pd(velec,cutoff_mask);
624 velecsum = _mm256_add_pd(velecsum,velec);
628 fscal = _mm256_and_pd(fscal,cutoff_mask);
630 /* Calculate temporary vectorial force */
631 tx = _mm256_mul_pd(fscal,dx21);
632 ty = _mm256_mul_pd(fscal,dy21);
633 tz = _mm256_mul_pd(fscal,dz21);
635 /* Update vectorial force */
636 fix2 = _mm256_add_pd(fix2,tx);
637 fiy2 = _mm256_add_pd(fiy2,ty);
638 fiz2 = _mm256_add_pd(fiz2,tz);
640 fjx1 = _mm256_add_pd(fjx1,tx);
641 fjy1 = _mm256_add_pd(fjy1,ty);
642 fjz1 = _mm256_add_pd(fjz1,tz);
646 /**************************
647 * CALCULATE INTERACTIONS *
648 **************************/
650 if (gmx_mm256_any_lt(rsq22,rcutoff2))
653 /* REACTION-FIELD ELECTROSTATICS */
654 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
655 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
657 cutoff_mask = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
659 /* Update potential sum for this i atom from the interaction with this j atom. */
660 velec = _mm256_and_pd(velec,cutoff_mask);
661 velecsum = _mm256_add_pd(velecsum,velec);
665 fscal = _mm256_and_pd(fscal,cutoff_mask);
667 /* Calculate temporary vectorial force */
668 tx = _mm256_mul_pd(fscal,dx22);
669 ty = _mm256_mul_pd(fscal,dy22);
670 tz = _mm256_mul_pd(fscal,dz22);
672 /* Update vectorial force */
673 fix2 = _mm256_add_pd(fix2,tx);
674 fiy2 = _mm256_add_pd(fiy2,ty);
675 fiz2 = _mm256_add_pd(fiz2,tz);
677 fjx2 = _mm256_add_pd(fjx2,tx);
678 fjy2 = _mm256_add_pd(fjy2,ty);
679 fjz2 = _mm256_add_pd(fjz2,tz);
683 fjptrA = f+j_coord_offsetA;
684 fjptrB = f+j_coord_offsetB;
685 fjptrC = f+j_coord_offsetC;
686 fjptrD = f+j_coord_offsetD;
688 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
689 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
691 /* Inner loop uses 360 flops */
697 /* Get j neighbor index, and coordinate index */
698 jnrlistA = jjnr[jidx];
699 jnrlistB = jjnr[jidx+1];
700 jnrlistC = jjnr[jidx+2];
701 jnrlistD = jjnr[jidx+3];
702 /* Sign of each element will be negative for non-real atoms.
703 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
704 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
706 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
708 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
709 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
710 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
712 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
713 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
714 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
715 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
716 j_coord_offsetA = DIM*jnrA;
717 j_coord_offsetB = DIM*jnrB;
718 j_coord_offsetC = DIM*jnrC;
719 j_coord_offsetD = DIM*jnrD;
721 /* load j atom coordinates */
722 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
723 x+j_coord_offsetC,x+j_coord_offsetD,
724 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
726 /* Calculate displacement vector */
727 dx00 = _mm256_sub_pd(ix0,jx0);
728 dy00 = _mm256_sub_pd(iy0,jy0);
729 dz00 = _mm256_sub_pd(iz0,jz0);
730 dx01 = _mm256_sub_pd(ix0,jx1);
731 dy01 = _mm256_sub_pd(iy0,jy1);
732 dz01 = _mm256_sub_pd(iz0,jz1);
733 dx02 = _mm256_sub_pd(ix0,jx2);
734 dy02 = _mm256_sub_pd(iy0,jy2);
735 dz02 = _mm256_sub_pd(iz0,jz2);
736 dx10 = _mm256_sub_pd(ix1,jx0);
737 dy10 = _mm256_sub_pd(iy1,jy0);
738 dz10 = _mm256_sub_pd(iz1,jz0);
739 dx11 = _mm256_sub_pd(ix1,jx1);
740 dy11 = _mm256_sub_pd(iy1,jy1);
741 dz11 = _mm256_sub_pd(iz1,jz1);
742 dx12 = _mm256_sub_pd(ix1,jx2);
743 dy12 = _mm256_sub_pd(iy1,jy2);
744 dz12 = _mm256_sub_pd(iz1,jz2);
745 dx20 = _mm256_sub_pd(ix2,jx0);
746 dy20 = _mm256_sub_pd(iy2,jy0);
747 dz20 = _mm256_sub_pd(iz2,jz0);
748 dx21 = _mm256_sub_pd(ix2,jx1);
749 dy21 = _mm256_sub_pd(iy2,jy1);
750 dz21 = _mm256_sub_pd(iz2,jz1);
751 dx22 = _mm256_sub_pd(ix2,jx2);
752 dy22 = _mm256_sub_pd(iy2,jy2);
753 dz22 = _mm256_sub_pd(iz2,jz2);
755 /* Calculate squared distance and things based on it */
756 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
757 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
758 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
759 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
760 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
761 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
762 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
763 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
764 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
766 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
767 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
768 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
769 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
770 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
771 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
772 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
773 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
774 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
776 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
777 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
778 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
779 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
780 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
781 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
782 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
783 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
784 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
786 fjx0 = _mm256_setzero_pd();
787 fjy0 = _mm256_setzero_pd();
788 fjz0 = _mm256_setzero_pd();
789 fjx1 = _mm256_setzero_pd();
790 fjy1 = _mm256_setzero_pd();
791 fjz1 = _mm256_setzero_pd();
792 fjx2 = _mm256_setzero_pd();
793 fjy2 = _mm256_setzero_pd();
794 fjz2 = _mm256_setzero_pd();
796 /**************************
797 * CALCULATE INTERACTIONS *
798 **************************/
800 if (gmx_mm256_any_lt(rsq00,rcutoff2))
803 r00 = _mm256_mul_pd(rsq00,rinv00);
804 r00 = _mm256_andnot_pd(dummy_mask,r00);
806 /* Calculate table index by multiplying r with table scale and truncate to integer */
807 rt = _mm256_mul_pd(r00,vftabscale);
808 vfitab = _mm256_cvttpd_epi32(rt);
809 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
810 vfitab = _mm_slli_epi32(vfitab,3);
812 /* REACTION-FIELD ELECTROSTATICS */
813 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
814 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
816 /* CUBIC SPLINE TABLE DISPERSION */
817 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
818 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
819 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
820 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
821 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
822 Heps = _mm256_mul_pd(vfeps,H);
823 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
824 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
825 vvdw6 = _mm256_mul_pd(c6_00,VV);
826 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
827 fvdw6 = _mm256_mul_pd(c6_00,FF);
829 /* CUBIC SPLINE TABLE REPULSION */
830 vfitab = _mm_add_epi32(vfitab,ifour);
831 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
832 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
833 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
834 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
835 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
836 Heps = _mm256_mul_pd(vfeps,H);
837 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
838 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
839 vvdw12 = _mm256_mul_pd(c12_00,VV);
840 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
841 fvdw12 = _mm256_mul_pd(c12_00,FF);
842 vvdw = _mm256_add_pd(vvdw12,vvdw6);
843 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
845 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
847 /* Update potential sum for this i atom from the interaction with this j atom. */
848 velec = _mm256_and_pd(velec,cutoff_mask);
849 velec = _mm256_andnot_pd(dummy_mask,velec);
850 velecsum = _mm256_add_pd(velecsum,velec);
851 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
852 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
853 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
855 fscal = _mm256_add_pd(felec,fvdw);
857 fscal = _mm256_and_pd(fscal,cutoff_mask);
859 fscal = _mm256_andnot_pd(dummy_mask,fscal);
861 /* Calculate temporary vectorial force */
862 tx = _mm256_mul_pd(fscal,dx00);
863 ty = _mm256_mul_pd(fscal,dy00);
864 tz = _mm256_mul_pd(fscal,dz00);
866 /* Update vectorial force */
867 fix0 = _mm256_add_pd(fix0,tx);
868 fiy0 = _mm256_add_pd(fiy0,ty);
869 fiz0 = _mm256_add_pd(fiz0,tz);
871 fjx0 = _mm256_add_pd(fjx0,tx);
872 fjy0 = _mm256_add_pd(fjy0,ty);
873 fjz0 = _mm256_add_pd(fjz0,tz);
877 /**************************
878 * CALCULATE INTERACTIONS *
879 **************************/
881 if (gmx_mm256_any_lt(rsq01,rcutoff2))
884 /* REACTION-FIELD ELECTROSTATICS */
885 velec = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_add_pd(rinv01,_mm256_mul_pd(krf,rsq01)),crf));
886 felec = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
888 cutoff_mask = _mm256_cmp_pd(rsq01,rcutoff2,_CMP_LT_OQ);
890 /* Update potential sum for this i atom from the interaction with this j atom. */
891 velec = _mm256_and_pd(velec,cutoff_mask);
892 velec = _mm256_andnot_pd(dummy_mask,velec);
893 velecsum = _mm256_add_pd(velecsum,velec);
897 fscal = _mm256_and_pd(fscal,cutoff_mask);
899 fscal = _mm256_andnot_pd(dummy_mask,fscal);
901 /* Calculate temporary vectorial force */
902 tx = _mm256_mul_pd(fscal,dx01);
903 ty = _mm256_mul_pd(fscal,dy01);
904 tz = _mm256_mul_pd(fscal,dz01);
906 /* Update vectorial force */
907 fix0 = _mm256_add_pd(fix0,tx);
908 fiy0 = _mm256_add_pd(fiy0,ty);
909 fiz0 = _mm256_add_pd(fiz0,tz);
911 fjx1 = _mm256_add_pd(fjx1,tx);
912 fjy1 = _mm256_add_pd(fjy1,ty);
913 fjz1 = _mm256_add_pd(fjz1,tz);
917 /**************************
918 * CALCULATE INTERACTIONS *
919 **************************/
921 if (gmx_mm256_any_lt(rsq02,rcutoff2))
924 /* REACTION-FIELD ELECTROSTATICS */
925 velec = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_add_pd(rinv02,_mm256_mul_pd(krf,rsq02)),crf));
926 felec = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
928 cutoff_mask = _mm256_cmp_pd(rsq02,rcutoff2,_CMP_LT_OQ);
930 /* Update potential sum for this i atom from the interaction with this j atom. */
931 velec = _mm256_and_pd(velec,cutoff_mask);
932 velec = _mm256_andnot_pd(dummy_mask,velec);
933 velecsum = _mm256_add_pd(velecsum,velec);
937 fscal = _mm256_and_pd(fscal,cutoff_mask);
939 fscal = _mm256_andnot_pd(dummy_mask,fscal);
941 /* Calculate temporary vectorial force */
942 tx = _mm256_mul_pd(fscal,dx02);
943 ty = _mm256_mul_pd(fscal,dy02);
944 tz = _mm256_mul_pd(fscal,dz02);
946 /* Update vectorial force */
947 fix0 = _mm256_add_pd(fix0,tx);
948 fiy0 = _mm256_add_pd(fiy0,ty);
949 fiz0 = _mm256_add_pd(fiz0,tz);
951 fjx2 = _mm256_add_pd(fjx2,tx);
952 fjy2 = _mm256_add_pd(fjy2,ty);
953 fjz2 = _mm256_add_pd(fjz2,tz);
957 /**************************
958 * CALCULATE INTERACTIONS *
959 **************************/
961 if (gmx_mm256_any_lt(rsq10,rcutoff2))
964 /* REACTION-FIELD ELECTROSTATICS */
965 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
966 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
968 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
970 /* Update potential sum for this i atom from the interaction with this j atom. */
971 velec = _mm256_and_pd(velec,cutoff_mask);
972 velec = _mm256_andnot_pd(dummy_mask,velec);
973 velecsum = _mm256_add_pd(velecsum,velec);
977 fscal = _mm256_and_pd(fscal,cutoff_mask);
979 fscal = _mm256_andnot_pd(dummy_mask,fscal);
981 /* Calculate temporary vectorial force */
982 tx = _mm256_mul_pd(fscal,dx10);
983 ty = _mm256_mul_pd(fscal,dy10);
984 tz = _mm256_mul_pd(fscal,dz10);
986 /* Update vectorial force */
987 fix1 = _mm256_add_pd(fix1,tx);
988 fiy1 = _mm256_add_pd(fiy1,ty);
989 fiz1 = _mm256_add_pd(fiz1,tz);
991 fjx0 = _mm256_add_pd(fjx0,tx);
992 fjy0 = _mm256_add_pd(fjy0,ty);
993 fjz0 = _mm256_add_pd(fjz0,tz);
997 /**************************
998 * CALCULATE INTERACTIONS *
999 **************************/
1001 if (gmx_mm256_any_lt(rsq11,rcutoff2))
1004 /* REACTION-FIELD ELECTROSTATICS */
1005 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
1006 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
1008 cutoff_mask = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
1010 /* Update potential sum for this i atom from the interaction with this j atom. */
1011 velec = _mm256_and_pd(velec,cutoff_mask);
1012 velec = _mm256_andnot_pd(dummy_mask,velec);
1013 velecsum = _mm256_add_pd(velecsum,velec);
1017 fscal = _mm256_and_pd(fscal,cutoff_mask);
1019 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1021 /* Calculate temporary vectorial force */
1022 tx = _mm256_mul_pd(fscal,dx11);
1023 ty = _mm256_mul_pd(fscal,dy11);
1024 tz = _mm256_mul_pd(fscal,dz11);
1026 /* Update vectorial force */
1027 fix1 = _mm256_add_pd(fix1,tx);
1028 fiy1 = _mm256_add_pd(fiy1,ty);
1029 fiz1 = _mm256_add_pd(fiz1,tz);
1031 fjx1 = _mm256_add_pd(fjx1,tx);
1032 fjy1 = _mm256_add_pd(fjy1,ty);
1033 fjz1 = _mm256_add_pd(fjz1,tz);
1037 /**************************
1038 * CALCULATE INTERACTIONS *
1039 **************************/
1041 if (gmx_mm256_any_lt(rsq12,rcutoff2))
1044 /* REACTION-FIELD ELECTROSTATICS */
1045 velec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
1046 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
1048 cutoff_mask = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
1050 /* Update potential sum for this i atom from the interaction with this j atom. */
1051 velec = _mm256_and_pd(velec,cutoff_mask);
1052 velec = _mm256_andnot_pd(dummy_mask,velec);
1053 velecsum = _mm256_add_pd(velecsum,velec);
1057 fscal = _mm256_and_pd(fscal,cutoff_mask);
1059 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1061 /* Calculate temporary vectorial force */
1062 tx = _mm256_mul_pd(fscal,dx12);
1063 ty = _mm256_mul_pd(fscal,dy12);
1064 tz = _mm256_mul_pd(fscal,dz12);
1066 /* Update vectorial force */
1067 fix1 = _mm256_add_pd(fix1,tx);
1068 fiy1 = _mm256_add_pd(fiy1,ty);
1069 fiz1 = _mm256_add_pd(fiz1,tz);
1071 fjx2 = _mm256_add_pd(fjx2,tx);
1072 fjy2 = _mm256_add_pd(fjy2,ty);
1073 fjz2 = _mm256_add_pd(fjz2,tz);
1077 /**************************
1078 * CALCULATE INTERACTIONS *
1079 **************************/
1081 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1084 /* REACTION-FIELD ELECTROSTATICS */
1085 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
1086 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1088 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1090 /* Update potential sum for this i atom from the interaction with this j atom. */
1091 velec = _mm256_and_pd(velec,cutoff_mask);
1092 velec = _mm256_andnot_pd(dummy_mask,velec);
1093 velecsum = _mm256_add_pd(velecsum,velec);
1097 fscal = _mm256_and_pd(fscal,cutoff_mask);
1099 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1101 /* Calculate temporary vectorial force */
1102 tx = _mm256_mul_pd(fscal,dx20);
1103 ty = _mm256_mul_pd(fscal,dy20);
1104 tz = _mm256_mul_pd(fscal,dz20);
1106 /* Update vectorial force */
1107 fix2 = _mm256_add_pd(fix2,tx);
1108 fiy2 = _mm256_add_pd(fiy2,ty);
1109 fiz2 = _mm256_add_pd(fiz2,tz);
1111 fjx0 = _mm256_add_pd(fjx0,tx);
1112 fjy0 = _mm256_add_pd(fjy0,ty);
1113 fjz0 = _mm256_add_pd(fjz0,tz);
1117 /**************************
1118 * CALCULATE INTERACTIONS *
1119 **************************/
1121 if (gmx_mm256_any_lt(rsq21,rcutoff2))
1124 /* REACTION-FIELD ELECTROSTATICS */
1125 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
1126 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1128 cutoff_mask = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
1130 /* Update potential sum for this i atom from the interaction with this j atom. */
1131 velec = _mm256_and_pd(velec,cutoff_mask);
1132 velec = _mm256_andnot_pd(dummy_mask,velec);
1133 velecsum = _mm256_add_pd(velecsum,velec);
1137 fscal = _mm256_and_pd(fscal,cutoff_mask);
1139 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1141 /* Calculate temporary vectorial force */
1142 tx = _mm256_mul_pd(fscal,dx21);
1143 ty = _mm256_mul_pd(fscal,dy21);
1144 tz = _mm256_mul_pd(fscal,dz21);
1146 /* Update vectorial force */
1147 fix2 = _mm256_add_pd(fix2,tx);
1148 fiy2 = _mm256_add_pd(fiy2,ty);
1149 fiz2 = _mm256_add_pd(fiz2,tz);
1151 fjx1 = _mm256_add_pd(fjx1,tx);
1152 fjy1 = _mm256_add_pd(fjy1,ty);
1153 fjz1 = _mm256_add_pd(fjz1,tz);
1157 /**************************
1158 * CALCULATE INTERACTIONS *
1159 **************************/
1161 if (gmx_mm256_any_lt(rsq22,rcutoff2))
1164 /* REACTION-FIELD ELECTROSTATICS */
1165 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
1166 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1168 cutoff_mask = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
1170 /* Update potential sum for this i atom from the interaction with this j atom. */
1171 velec = _mm256_and_pd(velec,cutoff_mask);
1172 velec = _mm256_andnot_pd(dummy_mask,velec);
1173 velecsum = _mm256_add_pd(velecsum,velec);
1177 fscal = _mm256_and_pd(fscal,cutoff_mask);
1179 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1181 /* Calculate temporary vectorial force */
1182 tx = _mm256_mul_pd(fscal,dx22);
1183 ty = _mm256_mul_pd(fscal,dy22);
1184 tz = _mm256_mul_pd(fscal,dz22);
1186 /* Update vectorial force */
1187 fix2 = _mm256_add_pd(fix2,tx);
1188 fiy2 = _mm256_add_pd(fiy2,ty);
1189 fiz2 = _mm256_add_pd(fiz2,tz);
1191 fjx2 = _mm256_add_pd(fjx2,tx);
1192 fjy2 = _mm256_add_pd(fjy2,ty);
1193 fjz2 = _mm256_add_pd(fjz2,tz);
1197 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1198 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1199 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1200 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1202 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1203 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1205 /* Inner loop uses 361 flops */
1208 /* End of innermost loop */
1210 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1211 f+i_coord_offset,fshift+i_shift_offset);
1214 /* Update potential energies */
1215 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1216 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1218 /* Increment number of inner iterations */
1219 inneriter += j_index_end - j_index_start;
1221 /* Outer loop uses 20 flops */
1224 /* Increment number of outer iterations */
1227 /* Update outer/inner flops */
1229 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*361);
1232 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_F_avx_256_double
1233 * Electrostatics interaction: ReactionField
1234 * VdW interaction: CubicSplineTable
1235 * Geometry: Water3-Water3
1236 * Calculate force/pot: Force
1239 nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_F_avx_256_double
1240 (t_nblist * gmx_restrict nlist,
1241 rvec * gmx_restrict xx,
1242 rvec * gmx_restrict ff,
1243 t_forcerec * gmx_restrict fr,
1244 t_mdatoms * gmx_restrict mdatoms,
1245 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1246 t_nrnb * gmx_restrict nrnb)
1248 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1249 * just 0 for non-waters.
1250 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
1251 * jnr indices corresponding to data put in the four positions in the SIMD register.
1253 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1254 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1255 int jnrA,jnrB,jnrC,jnrD;
1256 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1257 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1258 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1259 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1260 real rcutoff_scalar;
1261 real *shiftvec,*fshift,*x,*f;
1262 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1263 real scratch[4*DIM];
1264 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1265 real * vdwioffsetptr0;
1266 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1267 real * vdwioffsetptr1;
1268 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1269 real * vdwioffsetptr2;
1270 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1271 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1272 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1273 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1274 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1275 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1276 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1277 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1278 __m256d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1279 __m256d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1280 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1281 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1282 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1283 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1284 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1285 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1286 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
1289 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1292 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
1293 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
1295 __m128i ifour = _mm_set1_epi32(4);
1296 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1298 __m256d dummy_mask,cutoff_mask;
1299 __m128 tmpmask0,tmpmask1;
1300 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1301 __m256d one = _mm256_set1_pd(1.0);
1302 __m256d two = _mm256_set1_pd(2.0);
1308 jindex = nlist->jindex;
1310 shiftidx = nlist->shift;
1312 shiftvec = fr->shift_vec[0];
1313 fshift = fr->fshift[0];
1314 facel = _mm256_set1_pd(fr->epsfac);
1315 charge = mdatoms->chargeA;
1316 krf = _mm256_set1_pd(fr->ic->k_rf);
1317 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
1318 crf = _mm256_set1_pd(fr->ic->c_rf);
1319 nvdwtype = fr->ntype;
1320 vdwparam = fr->nbfp;
1321 vdwtype = mdatoms->typeA;
1323 vftab = kernel_data->table_vdw->data;
1324 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
1326 /* Setup water-specific parameters */
1327 inr = nlist->iinr[0];
1328 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
1329 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1330 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1331 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1333 jq0 = _mm256_set1_pd(charge[inr+0]);
1334 jq1 = _mm256_set1_pd(charge[inr+1]);
1335 jq2 = _mm256_set1_pd(charge[inr+2]);
1336 vdwjidx0A = 2*vdwtype[inr+0];
1337 qq00 = _mm256_mul_pd(iq0,jq0);
1338 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
1339 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
1340 qq01 = _mm256_mul_pd(iq0,jq1);
1341 qq02 = _mm256_mul_pd(iq0,jq2);
1342 qq10 = _mm256_mul_pd(iq1,jq0);
1343 qq11 = _mm256_mul_pd(iq1,jq1);
1344 qq12 = _mm256_mul_pd(iq1,jq2);
1345 qq20 = _mm256_mul_pd(iq2,jq0);
1346 qq21 = _mm256_mul_pd(iq2,jq1);
1347 qq22 = _mm256_mul_pd(iq2,jq2);
1349 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1350 rcutoff_scalar = fr->rcoulomb;
1351 rcutoff = _mm256_set1_pd(rcutoff_scalar);
1352 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
1354 /* Avoid stupid compiler warnings */
1355 jnrA = jnrB = jnrC = jnrD = 0;
1356 j_coord_offsetA = 0;
1357 j_coord_offsetB = 0;
1358 j_coord_offsetC = 0;
1359 j_coord_offsetD = 0;
1364 for(iidx=0;iidx<4*DIM;iidx++)
1366 scratch[iidx] = 0.0;
1369 /* Start outer loop over neighborlists */
1370 for(iidx=0; iidx<nri; iidx++)
1372 /* Load shift vector for this list */
1373 i_shift_offset = DIM*shiftidx[iidx];
1375 /* Load limits for loop over neighbors */
1376 j_index_start = jindex[iidx];
1377 j_index_end = jindex[iidx+1];
1379 /* Get outer coordinate index */
1381 i_coord_offset = DIM*inr;
1383 /* Load i particle coords and add shift vector */
1384 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1385 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1387 fix0 = _mm256_setzero_pd();
1388 fiy0 = _mm256_setzero_pd();
1389 fiz0 = _mm256_setzero_pd();
1390 fix1 = _mm256_setzero_pd();
1391 fiy1 = _mm256_setzero_pd();
1392 fiz1 = _mm256_setzero_pd();
1393 fix2 = _mm256_setzero_pd();
1394 fiy2 = _mm256_setzero_pd();
1395 fiz2 = _mm256_setzero_pd();
1397 /* Start inner kernel loop */
1398 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1401 /* Get j neighbor index, and coordinate index */
1403 jnrB = jjnr[jidx+1];
1404 jnrC = jjnr[jidx+2];
1405 jnrD = jjnr[jidx+3];
1406 j_coord_offsetA = DIM*jnrA;
1407 j_coord_offsetB = DIM*jnrB;
1408 j_coord_offsetC = DIM*jnrC;
1409 j_coord_offsetD = DIM*jnrD;
1411 /* load j atom coordinates */
1412 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1413 x+j_coord_offsetC,x+j_coord_offsetD,
1414 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1416 /* Calculate displacement vector */
1417 dx00 = _mm256_sub_pd(ix0,jx0);
1418 dy00 = _mm256_sub_pd(iy0,jy0);
1419 dz00 = _mm256_sub_pd(iz0,jz0);
1420 dx01 = _mm256_sub_pd(ix0,jx1);
1421 dy01 = _mm256_sub_pd(iy0,jy1);
1422 dz01 = _mm256_sub_pd(iz0,jz1);
1423 dx02 = _mm256_sub_pd(ix0,jx2);
1424 dy02 = _mm256_sub_pd(iy0,jy2);
1425 dz02 = _mm256_sub_pd(iz0,jz2);
1426 dx10 = _mm256_sub_pd(ix1,jx0);
1427 dy10 = _mm256_sub_pd(iy1,jy0);
1428 dz10 = _mm256_sub_pd(iz1,jz0);
1429 dx11 = _mm256_sub_pd(ix1,jx1);
1430 dy11 = _mm256_sub_pd(iy1,jy1);
1431 dz11 = _mm256_sub_pd(iz1,jz1);
1432 dx12 = _mm256_sub_pd(ix1,jx2);
1433 dy12 = _mm256_sub_pd(iy1,jy2);
1434 dz12 = _mm256_sub_pd(iz1,jz2);
1435 dx20 = _mm256_sub_pd(ix2,jx0);
1436 dy20 = _mm256_sub_pd(iy2,jy0);
1437 dz20 = _mm256_sub_pd(iz2,jz0);
1438 dx21 = _mm256_sub_pd(ix2,jx1);
1439 dy21 = _mm256_sub_pd(iy2,jy1);
1440 dz21 = _mm256_sub_pd(iz2,jz1);
1441 dx22 = _mm256_sub_pd(ix2,jx2);
1442 dy22 = _mm256_sub_pd(iy2,jy2);
1443 dz22 = _mm256_sub_pd(iz2,jz2);
1445 /* Calculate squared distance and things based on it */
1446 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1447 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1448 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1449 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1450 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1451 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1452 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1453 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1454 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1456 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1457 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
1458 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
1459 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1460 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1461 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1462 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1463 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1464 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1466 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1467 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
1468 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
1469 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1470 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1471 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1472 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1473 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1474 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1476 fjx0 = _mm256_setzero_pd();
1477 fjy0 = _mm256_setzero_pd();
1478 fjz0 = _mm256_setzero_pd();
1479 fjx1 = _mm256_setzero_pd();
1480 fjy1 = _mm256_setzero_pd();
1481 fjz1 = _mm256_setzero_pd();
1482 fjx2 = _mm256_setzero_pd();
1483 fjy2 = _mm256_setzero_pd();
1484 fjz2 = _mm256_setzero_pd();
1486 /**************************
1487 * CALCULATE INTERACTIONS *
1488 **************************/
1490 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1493 r00 = _mm256_mul_pd(rsq00,rinv00);
1495 /* Calculate table index by multiplying r with table scale and truncate to integer */
1496 rt = _mm256_mul_pd(r00,vftabscale);
1497 vfitab = _mm256_cvttpd_epi32(rt);
1498 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1499 vfitab = _mm_slli_epi32(vfitab,3);
1501 /* REACTION-FIELD ELECTROSTATICS */
1502 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
1504 /* CUBIC SPLINE TABLE DISPERSION */
1505 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1506 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1507 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1508 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1509 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1510 Heps = _mm256_mul_pd(vfeps,H);
1511 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1512 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1513 fvdw6 = _mm256_mul_pd(c6_00,FF);
1515 /* CUBIC SPLINE TABLE REPULSION */
1516 vfitab = _mm_add_epi32(vfitab,ifour);
1517 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1518 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1519 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1520 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1521 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1522 Heps = _mm256_mul_pd(vfeps,H);
1523 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1524 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1525 fvdw12 = _mm256_mul_pd(c12_00,FF);
1526 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1528 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1530 fscal = _mm256_add_pd(felec,fvdw);
1532 fscal = _mm256_and_pd(fscal,cutoff_mask);
1534 /* Calculate temporary vectorial force */
1535 tx = _mm256_mul_pd(fscal,dx00);
1536 ty = _mm256_mul_pd(fscal,dy00);
1537 tz = _mm256_mul_pd(fscal,dz00);
1539 /* Update vectorial force */
1540 fix0 = _mm256_add_pd(fix0,tx);
1541 fiy0 = _mm256_add_pd(fiy0,ty);
1542 fiz0 = _mm256_add_pd(fiz0,tz);
1544 fjx0 = _mm256_add_pd(fjx0,tx);
1545 fjy0 = _mm256_add_pd(fjy0,ty);
1546 fjz0 = _mm256_add_pd(fjz0,tz);
1550 /**************************
1551 * CALCULATE INTERACTIONS *
1552 **************************/
1554 if (gmx_mm256_any_lt(rsq01,rcutoff2))
1557 /* REACTION-FIELD ELECTROSTATICS */
1558 felec = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
1560 cutoff_mask = _mm256_cmp_pd(rsq01,rcutoff2,_CMP_LT_OQ);
1564 fscal = _mm256_and_pd(fscal,cutoff_mask);
1566 /* Calculate temporary vectorial force */
1567 tx = _mm256_mul_pd(fscal,dx01);
1568 ty = _mm256_mul_pd(fscal,dy01);
1569 tz = _mm256_mul_pd(fscal,dz01);
1571 /* Update vectorial force */
1572 fix0 = _mm256_add_pd(fix0,tx);
1573 fiy0 = _mm256_add_pd(fiy0,ty);
1574 fiz0 = _mm256_add_pd(fiz0,tz);
1576 fjx1 = _mm256_add_pd(fjx1,tx);
1577 fjy1 = _mm256_add_pd(fjy1,ty);
1578 fjz1 = _mm256_add_pd(fjz1,tz);
1582 /**************************
1583 * CALCULATE INTERACTIONS *
1584 **************************/
1586 if (gmx_mm256_any_lt(rsq02,rcutoff2))
1589 /* REACTION-FIELD ELECTROSTATICS */
1590 felec = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
1592 cutoff_mask = _mm256_cmp_pd(rsq02,rcutoff2,_CMP_LT_OQ);
1596 fscal = _mm256_and_pd(fscal,cutoff_mask);
1598 /* Calculate temporary vectorial force */
1599 tx = _mm256_mul_pd(fscal,dx02);
1600 ty = _mm256_mul_pd(fscal,dy02);
1601 tz = _mm256_mul_pd(fscal,dz02);
1603 /* Update vectorial force */
1604 fix0 = _mm256_add_pd(fix0,tx);
1605 fiy0 = _mm256_add_pd(fiy0,ty);
1606 fiz0 = _mm256_add_pd(fiz0,tz);
1608 fjx2 = _mm256_add_pd(fjx2,tx);
1609 fjy2 = _mm256_add_pd(fjy2,ty);
1610 fjz2 = _mm256_add_pd(fjz2,tz);
1614 /**************************
1615 * CALCULATE INTERACTIONS *
1616 **************************/
1618 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1621 /* REACTION-FIELD ELECTROSTATICS */
1622 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1624 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1628 fscal = _mm256_and_pd(fscal,cutoff_mask);
1630 /* Calculate temporary vectorial force */
1631 tx = _mm256_mul_pd(fscal,dx10);
1632 ty = _mm256_mul_pd(fscal,dy10);
1633 tz = _mm256_mul_pd(fscal,dz10);
1635 /* Update vectorial force */
1636 fix1 = _mm256_add_pd(fix1,tx);
1637 fiy1 = _mm256_add_pd(fiy1,ty);
1638 fiz1 = _mm256_add_pd(fiz1,tz);
1640 fjx0 = _mm256_add_pd(fjx0,tx);
1641 fjy0 = _mm256_add_pd(fjy0,ty);
1642 fjz0 = _mm256_add_pd(fjz0,tz);
1646 /**************************
1647 * CALCULATE INTERACTIONS *
1648 **************************/
1650 if (gmx_mm256_any_lt(rsq11,rcutoff2))
1653 /* REACTION-FIELD ELECTROSTATICS */
1654 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
1656 cutoff_mask = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
1660 fscal = _mm256_and_pd(fscal,cutoff_mask);
1662 /* Calculate temporary vectorial force */
1663 tx = _mm256_mul_pd(fscal,dx11);
1664 ty = _mm256_mul_pd(fscal,dy11);
1665 tz = _mm256_mul_pd(fscal,dz11);
1667 /* Update vectorial force */
1668 fix1 = _mm256_add_pd(fix1,tx);
1669 fiy1 = _mm256_add_pd(fiy1,ty);
1670 fiz1 = _mm256_add_pd(fiz1,tz);
1672 fjx1 = _mm256_add_pd(fjx1,tx);
1673 fjy1 = _mm256_add_pd(fjy1,ty);
1674 fjz1 = _mm256_add_pd(fjz1,tz);
1678 /**************************
1679 * CALCULATE INTERACTIONS *
1680 **************************/
1682 if (gmx_mm256_any_lt(rsq12,rcutoff2))
1685 /* REACTION-FIELD ELECTROSTATICS */
1686 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
1688 cutoff_mask = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
1692 fscal = _mm256_and_pd(fscal,cutoff_mask);
1694 /* Calculate temporary vectorial force */
1695 tx = _mm256_mul_pd(fscal,dx12);
1696 ty = _mm256_mul_pd(fscal,dy12);
1697 tz = _mm256_mul_pd(fscal,dz12);
1699 /* Update vectorial force */
1700 fix1 = _mm256_add_pd(fix1,tx);
1701 fiy1 = _mm256_add_pd(fiy1,ty);
1702 fiz1 = _mm256_add_pd(fiz1,tz);
1704 fjx2 = _mm256_add_pd(fjx2,tx);
1705 fjy2 = _mm256_add_pd(fjy2,ty);
1706 fjz2 = _mm256_add_pd(fjz2,tz);
1710 /**************************
1711 * CALCULATE INTERACTIONS *
1712 **************************/
1714 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1717 /* REACTION-FIELD ELECTROSTATICS */
1718 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1720 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1724 fscal = _mm256_and_pd(fscal,cutoff_mask);
1726 /* Calculate temporary vectorial force */
1727 tx = _mm256_mul_pd(fscal,dx20);
1728 ty = _mm256_mul_pd(fscal,dy20);
1729 tz = _mm256_mul_pd(fscal,dz20);
1731 /* Update vectorial force */
1732 fix2 = _mm256_add_pd(fix2,tx);
1733 fiy2 = _mm256_add_pd(fiy2,ty);
1734 fiz2 = _mm256_add_pd(fiz2,tz);
1736 fjx0 = _mm256_add_pd(fjx0,tx);
1737 fjy0 = _mm256_add_pd(fjy0,ty);
1738 fjz0 = _mm256_add_pd(fjz0,tz);
1742 /**************************
1743 * CALCULATE INTERACTIONS *
1744 **************************/
1746 if (gmx_mm256_any_lt(rsq21,rcutoff2))
1749 /* REACTION-FIELD ELECTROSTATICS */
1750 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1752 cutoff_mask = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
1756 fscal = _mm256_and_pd(fscal,cutoff_mask);
1758 /* Calculate temporary vectorial force */
1759 tx = _mm256_mul_pd(fscal,dx21);
1760 ty = _mm256_mul_pd(fscal,dy21);
1761 tz = _mm256_mul_pd(fscal,dz21);
1763 /* Update vectorial force */
1764 fix2 = _mm256_add_pd(fix2,tx);
1765 fiy2 = _mm256_add_pd(fiy2,ty);
1766 fiz2 = _mm256_add_pd(fiz2,tz);
1768 fjx1 = _mm256_add_pd(fjx1,tx);
1769 fjy1 = _mm256_add_pd(fjy1,ty);
1770 fjz1 = _mm256_add_pd(fjz1,tz);
1774 /**************************
1775 * CALCULATE INTERACTIONS *
1776 **************************/
1778 if (gmx_mm256_any_lt(rsq22,rcutoff2))
1781 /* REACTION-FIELD ELECTROSTATICS */
1782 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1784 cutoff_mask = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
1788 fscal = _mm256_and_pd(fscal,cutoff_mask);
1790 /* Calculate temporary vectorial force */
1791 tx = _mm256_mul_pd(fscal,dx22);
1792 ty = _mm256_mul_pd(fscal,dy22);
1793 tz = _mm256_mul_pd(fscal,dz22);
1795 /* Update vectorial force */
1796 fix2 = _mm256_add_pd(fix2,tx);
1797 fiy2 = _mm256_add_pd(fiy2,ty);
1798 fiz2 = _mm256_add_pd(fiz2,tz);
1800 fjx2 = _mm256_add_pd(fjx2,tx);
1801 fjy2 = _mm256_add_pd(fjy2,ty);
1802 fjz2 = _mm256_add_pd(fjz2,tz);
1806 fjptrA = f+j_coord_offsetA;
1807 fjptrB = f+j_coord_offsetB;
1808 fjptrC = f+j_coord_offsetC;
1809 fjptrD = f+j_coord_offsetD;
1811 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1812 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1814 /* Inner loop uses 297 flops */
1817 if(jidx<j_index_end)
1820 /* Get j neighbor index, and coordinate index */
1821 jnrlistA = jjnr[jidx];
1822 jnrlistB = jjnr[jidx+1];
1823 jnrlistC = jjnr[jidx+2];
1824 jnrlistD = jjnr[jidx+3];
1825 /* Sign of each element will be negative for non-real atoms.
1826 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1827 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1829 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1831 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1832 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1833 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1835 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1836 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1837 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1838 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1839 j_coord_offsetA = DIM*jnrA;
1840 j_coord_offsetB = DIM*jnrB;
1841 j_coord_offsetC = DIM*jnrC;
1842 j_coord_offsetD = DIM*jnrD;
1844 /* load j atom coordinates */
1845 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1846 x+j_coord_offsetC,x+j_coord_offsetD,
1847 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1849 /* Calculate displacement vector */
1850 dx00 = _mm256_sub_pd(ix0,jx0);
1851 dy00 = _mm256_sub_pd(iy0,jy0);
1852 dz00 = _mm256_sub_pd(iz0,jz0);
1853 dx01 = _mm256_sub_pd(ix0,jx1);
1854 dy01 = _mm256_sub_pd(iy0,jy1);
1855 dz01 = _mm256_sub_pd(iz0,jz1);
1856 dx02 = _mm256_sub_pd(ix0,jx2);
1857 dy02 = _mm256_sub_pd(iy0,jy2);
1858 dz02 = _mm256_sub_pd(iz0,jz2);
1859 dx10 = _mm256_sub_pd(ix1,jx0);
1860 dy10 = _mm256_sub_pd(iy1,jy0);
1861 dz10 = _mm256_sub_pd(iz1,jz0);
1862 dx11 = _mm256_sub_pd(ix1,jx1);
1863 dy11 = _mm256_sub_pd(iy1,jy1);
1864 dz11 = _mm256_sub_pd(iz1,jz1);
1865 dx12 = _mm256_sub_pd(ix1,jx2);
1866 dy12 = _mm256_sub_pd(iy1,jy2);
1867 dz12 = _mm256_sub_pd(iz1,jz2);
1868 dx20 = _mm256_sub_pd(ix2,jx0);
1869 dy20 = _mm256_sub_pd(iy2,jy0);
1870 dz20 = _mm256_sub_pd(iz2,jz0);
1871 dx21 = _mm256_sub_pd(ix2,jx1);
1872 dy21 = _mm256_sub_pd(iy2,jy1);
1873 dz21 = _mm256_sub_pd(iz2,jz1);
1874 dx22 = _mm256_sub_pd(ix2,jx2);
1875 dy22 = _mm256_sub_pd(iy2,jy2);
1876 dz22 = _mm256_sub_pd(iz2,jz2);
1878 /* Calculate squared distance and things based on it */
1879 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1880 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1881 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1882 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1883 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1884 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1885 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1886 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1887 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1889 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1890 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
1891 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
1892 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1893 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1894 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1895 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1896 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1897 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1899 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1900 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
1901 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
1902 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1903 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1904 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1905 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1906 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1907 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1909 fjx0 = _mm256_setzero_pd();
1910 fjy0 = _mm256_setzero_pd();
1911 fjz0 = _mm256_setzero_pd();
1912 fjx1 = _mm256_setzero_pd();
1913 fjy1 = _mm256_setzero_pd();
1914 fjz1 = _mm256_setzero_pd();
1915 fjx2 = _mm256_setzero_pd();
1916 fjy2 = _mm256_setzero_pd();
1917 fjz2 = _mm256_setzero_pd();
1919 /**************************
1920 * CALCULATE INTERACTIONS *
1921 **************************/
1923 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1926 r00 = _mm256_mul_pd(rsq00,rinv00);
1927 r00 = _mm256_andnot_pd(dummy_mask,r00);
1929 /* Calculate table index by multiplying r with table scale and truncate to integer */
1930 rt = _mm256_mul_pd(r00,vftabscale);
1931 vfitab = _mm256_cvttpd_epi32(rt);
1932 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1933 vfitab = _mm_slli_epi32(vfitab,3);
1935 /* REACTION-FIELD ELECTROSTATICS */
1936 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
1938 /* CUBIC SPLINE TABLE DISPERSION */
1939 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1940 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1941 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1942 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1943 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1944 Heps = _mm256_mul_pd(vfeps,H);
1945 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1946 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1947 fvdw6 = _mm256_mul_pd(c6_00,FF);
1949 /* CUBIC SPLINE TABLE REPULSION */
1950 vfitab = _mm_add_epi32(vfitab,ifour);
1951 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1952 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1953 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1954 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1955 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1956 Heps = _mm256_mul_pd(vfeps,H);
1957 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1958 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1959 fvdw12 = _mm256_mul_pd(c12_00,FF);
1960 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1962 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1964 fscal = _mm256_add_pd(felec,fvdw);
1966 fscal = _mm256_and_pd(fscal,cutoff_mask);
1968 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1970 /* Calculate temporary vectorial force */
1971 tx = _mm256_mul_pd(fscal,dx00);
1972 ty = _mm256_mul_pd(fscal,dy00);
1973 tz = _mm256_mul_pd(fscal,dz00);
1975 /* Update vectorial force */
1976 fix0 = _mm256_add_pd(fix0,tx);
1977 fiy0 = _mm256_add_pd(fiy0,ty);
1978 fiz0 = _mm256_add_pd(fiz0,tz);
1980 fjx0 = _mm256_add_pd(fjx0,tx);
1981 fjy0 = _mm256_add_pd(fjy0,ty);
1982 fjz0 = _mm256_add_pd(fjz0,tz);
1986 /**************************
1987 * CALCULATE INTERACTIONS *
1988 **************************/
1990 if (gmx_mm256_any_lt(rsq01,rcutoff2))
1993 /* REACTION-FIELD ELECTROSTATICS */
1994 felec = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
1996 cutoff_mask = _mm256_cmp_pd(rsq01,rcutoff2,_CMP_LT_OQ);
2000 fscal = _mm256_and_pd(fscal,cutoff_mask);
2002 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2004 /* Calculate temporary vectorial force */
2005 tx = _mm256_mul_pd(fscal,dx01);
2006 ty = _mm256_mul_pd(fscal,dy01);
2007 tz = _mm256_mul_pd(fscal,dz01);
2009 /* Update vectorial force */
2010 fix0 = _mm256_add_pd(fix0,tx);
2011 fiy0 = _mm256_add_pd(fiy0,ty);
2012 fiz0 = _mm256_add_pd(fiz0,tz);
2014 fjx1 = _mm256_add_pd(fjx1,tx);
2015 fjy1 = _mm256_add_pd(fjy1,ty);
2016 fjz1 = _mm256_add_pd(fjz1,tz);
2020 /**************************
2021 * CALCULATE INTERACTIONS *
2022 **************************/
2024 if (gmx_mm256_any_lt(rsq02,rcutoff2))
2027 /* REACTION-FIELD ELECTROSTATICS */
2028 felec = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
2030 cutoff_mask = _mm256_cmp_pd(rsq02,rcutoff2,_CMP_LT_OQ);
2034 fscal = _mm256_and_pd(fscal,cutoff_mask);
2036 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2038 /* Calculate temporary vectorial force */
2039 tx = _mm256_mul_pd(fscal,dx02);
2040 ty = _mm256_mul_pd(fscal,dy02);
2041 tz = _mm256_mul_pd(fscal,dz02);
2043 /* Update vectorial force */
2044 fix0 = _mm256_add_pd(fix0,tx);
2045 fiy0 = _mm256_add_pd(fiy0,ty);
2046 fiz0 = _mm256_add_pd(fiz0,tz);
2048 fjx2 = _mm256_add_pd(fjx2,tx);
2049 fjy2 = _mm256_add_pd(fjy2,ty);
2050 fjz2 = _mm256_add_pd(fjz2,tz);
2054 /**************************
2055 * CALCULATE INTERACTIONS *
2056 **************************/
2058 if (gmx_mm256_any_lt(rsq10,rcutoff2))
2061 /* REACTION-FIELD ELECTROSTATICS */
2062 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
2064 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
2068 fscal = _mm256_and_pd(fscal,cutoff_mask);
2070 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2072 /* Calculate temporary vectorial force */
2073 tx = _mm256_mul_pd(fscal,dx10);
2074 ty = _mm256_mul_pd(fscal,dy10);
2075 tz = _mm256_mul_pd(fscal,dz10);
2077 /* Update vectorial force */
2078 fix1 = _mm256_add_pd(fix1,tx);
2079 fiy1 = _mm256_add_pd(fiy1,ty);
2080 fiz1 = _mm256_add_pd(fiz1,tz);
2082 fjx0 = _mm256_add_pd(fjx0,tx);
2083 fjy0 = _mm256_add_pd(fjy0,ty);
2084 fjz0 = _mm256_add_pd(fjz0,tz);
2088 /**************************
2089 * CALCULATE INTERACTIONS *
2090 **************************/
2092 if (gmx_mm256_any_lt(rsq11,rcutoff2))
2095 /* REACTION-FIELD ELECTROSTATICS */
2096 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
2098 cutoff_mask = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
2102 fscal = _mm256_and_pd(fscal,cutoff_mask);
2104 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2106 /* Calculate temporary vectorial force */
2107 tx = _mm256_mul_pd(fscal,dx11);
2108 ty = _mm256_mul_pd(fscal,dy11);
2109 tz = _mm256_mul_pd(fscal,dz11);
2111 /* Update vectorial force */
2112 fix1 = _mm256_add_pd(fix1,tx);
2113 fiy1 = _mm256_add_pd(fiy1,ty);
2114 fiz1 = _mm256_add_pd(fiz1,tz);
2116 fjx1 = _mm256_add_pd(fjx1,tx);
2117 fjy1 = _mm256_add_pd(fjy1,ty);
2118 fjz1 = _mm256_add_pd(fjz1,tz);
2122 /**************************
2123 * CALCULATE INTERACTIONS *
2124 **************************/
2126 if (gmx_mm256_any_lt(rsq12,rcutoff2))
2129 /* REACTION-FIELD ELECTROSTATICS */
2130 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
2132 cutoff_mask = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
2136 fscal = _mm256_and_pd(fscal,cutoff_mask);
2138 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2140 /* Calculate temporary vectorial force */
2141 tx = _mm256_mul_pd(fscal,dx12);
2142 ty = _mm256_mul_pd(fscal,dy12);
2143 tz = _mm256_mul_pd(fscal,dz12);
2145 /* Update vectorial force */
2146 fix1 = _mm256_add_pd(fix1,tx);
2147 fiy1 = _mm256_add_pd(fiy1,ty);
2148 fiz1 = _mm256_add_pd(fiz1,tz);
2150 fjx2 = _mm256_add_pd(fjx2,tx);
2151 fjy2 = _mm256_add_pd(fjy2,ty);
2152 fjz2 = _mm256_add_pd(fjz2,tz);
2156 /**************************
2157 * CALCULATE INTERACTIONS *
2158 **************************/
2160 if (gmx_mm256_any_lt(rsq20,rcutoff2))
2163 /* REACTION-FIELD ELECTROSTATICS */
2164 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
2166 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
2170 fscal = _mm256_and_pd(fscal,cutoff_mask);
2172 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2174 /* Calculate temporary vectorial force */
2175 tx = _mm256_mul_pd(fscal,dx20);
2176 ty = _mm256_mul_pd(fscal,dy20);
2177 tz = _mm256_mul_pd(fscal,dz20);
2179 /* Update vectorial force */
2180 fix2 = _mm256_add_pd(fix2,tx);
2181 fiy2 = _mm256_add_pd(fiy2,ty);
2182 fiz2 = _mm256_add_pd(fiz2,tz);
2184 fjx0 = _mm256_add_pd(fjx0,tx);
2185 fjy0 = _mm256_add_pd(fjy0,ty);
2186 fjz0 = _mm256_add_pd(fjz0,tz);
2190 /**************************
2191 * CALCULATE INTERACTIONS *
2192 **************************/
2194 if (gmx_mm256_any_lt(rsq21,rcutoff2))
2197 /* REACTION-FIELD ELECTROSTATICS */
2198 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
2200 cutoff_mask = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
2204 fscal = _mm256_and_pd(fscal,cutoff_mask);
2206 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2208 /* Calculate temporary vectorial force */
2209 tx = _mm256_mul_pd(fscal,dx21);
2210 ty = _mm256_mul_pd(fscal,dy21);
2211 tz = _mm256_mul_pd(fscal,dz21);
2213 /* Update vectorial force */
2214 fix2 = _mm256_add_pd(fix2,tx);
2215 fiy2 = _mm256_add_pd(fiy2,ty);
2216 fiz2 = _mm256_add_pd(fiz2,tz);
2218 fjx1 = _mm256_add_pd(fjx1,tx);
2219 fjy1 = _mm256_add_pd(fjy1,ty);
2220 fjz1 = _mm256_add_pd(fjz1,tz);
2224 /**************************
2225 * CALCULATE INTERACTIONS *
2226 **************************/
2228 if (gmx_mm256_any_lt(rsq22,rcutoff2))
2231 /* REACTION-FIELD ELECTROSTATICS */
2232 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
2234 cutoff_mask = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
2238 fscal = _mm256_and_pd(fscal,cutoff_mask);
2240 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2242 /* Calculate temporary vectorial force */
2243 tx = _mm256_mul_pd(fscal,dx22);
2244 ty = _mm256_mul_pd(fscal,dy22);
2245 tz = _mm256_mul_pd(fscal,dz22);
2247 /* Update vectorial force */
2248 fix2 = _mm256_add_pd(fix2,tx);
2249 fiy2 = _mm256_add_pd(fiy2,ty);
2250 fiz2 = _mm256_add_pd(fiz2,tz);
2252 fjx2 = _mm256_add_pd(fjx2,tx);
2253 fjy2 = _mm256_add_pd(fjy2,ty);
2254 fjz2 = _mm256_add_pd(fjz2,tz);
2258 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2259 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2260 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2261 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2263 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
2264 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2266 /* Inner loop uses 298 flops */
2269 /* End of innermost loop */
2271 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2272 f+i_coord_offset,fshift+i_shift_offset);
2274 /* Increment number of inner iterations */
2275 inneriter += j_index_end - j_index_start;
2277 /* Outer loop uses 18 flops */
2280 /* Increment number of outer iterations */
2283 /* Update outer/inner flops */
2285 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*298);