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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_GeomW4W4_VF_avx_256_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_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 real * vdwioffsetptr3;
93 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
94 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
95 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
96 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
97 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
98 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
99 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
100 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
101 __m256d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
102 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
103 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
104 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
105 __m256d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
106 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
107 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
108 __m256d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
109 __m256d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
110 __m256d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
111 __m256d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
112 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
115 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
118 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
119 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
121 __m128i ifour = _mm_set1_epi32(4);
122 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
124 __m256d dummy_mask,cutoff_mask;
125 __m128 tmpmask0,tmpmask1;
126 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
127 __m256d one = _mm256_set1_pd(1.0);
128 __m256d two = _mm256_set1_pd(2.0);
134 jindex = nlist->jindex;
136 shiftidx = nlist->shift;
138 shiftvec = fr->shift_vec[0];
139 fshift = fr->fshift[0];
140 facel = _mm256_set1_pd(fr->epsfac);
141 charge = mdatoms->chargeA;
142 krf = _mm256_set1_pd(fr->ic->k_rf);
143 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
144 crf = _mm256_set1_pd(fr->ic->c_rf);
145 nvdwtype = fr->ntype;
147 vdwtype = mdatoms->typeA;
149 vftab = kernel_data->table_vdw->data;
150 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
152 /* Setup water-specific parameters */
153 inr = nlist->iinr[0];
154 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
155 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
156 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
157 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
159 jq1 = _mm256_set1_pd(charge[inr+1]);
160 jq2 = _mm256_set1_pd(charge[inr+2]);
161 jq3 = _mm256_set1_pd(charge[inr+3]);
162 vdwjidx0A = 2*vdwtype[inr+0];
163 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
164 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
165 qq11 = _mm256_mul_pd(iq1,jq1);
166 qq12 = _mm256_mul_pd(iq1,jq2);
167 qq13 = _mm256_mul_pd(iq1,jq3);
168 qq21 = _mm256_mul_pd(iq2,jq1);
169 qq22 = _mm256_mul_pd(iq2,jq2);
170 qq23 = _mm256_mul_pd(iq2,jq3);
171 qq31 = _mm256_mul_pd(iq3,jq1);
172 qq32 = _mm256_mul_pd(iq3,jq2);
173 qq33 = _mm256_mul_pd(iq3,jq3);
175 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
176 rcutoff_scalar = fr->rcoulomb;
177 rcutoff = _mm256_set1_pd(rcutoff_scalar);
178 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
180 /* Avoid stupid compiler warnings */
181 jnrA = jnrB = jnrC = jnrD = 0;
190 for(iidx=0;iidx<4*DIM;iidx++)
195 /* Start outer loop over neighborlists */
196 for(iidx=0; iidx<nri; iidx++)
198 /* Load shift vector for this list */
199 i_shift_offset = DIM*shiftidx[iidx];
201 /* Load limits for loop over neighbors */
202 j_index_start = jindex[iidx];
203 j_index_end = jindex[iidx+1];
205 /* Get outer coordinate index */
207 i_coord_offset = DIM*inr;
209 /* Load i particle coords and add shift vector */
210 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
211 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
213 fix0 = _mm256_setzero_pd();
214 fiy0 = _mm256_setzero_pd();
215 fiz0 = _mm256_setzero_pd();
216 fix1 = _mm256_setzero_pd();
217 fiy1 = _mm256_setzero_pd();
218 fiz1 = _mm256_setzero_pd();
219 fix2 = _mm256_setzero_pd();
220 fiy2 = _mm256_setzero_pd();
221 fiz2 = _mm256_setzero_pd();
222 fix3 = _mm256_setzero_pd();
223 fiy3 = _mm256_setzero_pd();
224 fiz3 = _mm256_setzero_pd();
226 /* Reset potential sums */
227 velecsum = _mm256_setzero_pd();
228 vvdwsum = _mm256_setzero_pd();
230 /* Start inner kernel loop */
231 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
234 /* Get j neighbor index, and coordinate index */
239 j_coord_offsetA = DIM*jnrA;
240 j_coord_offsetB = DIM*jnrB;
241 j_coord_offsetC = DIM*jnrC;
242 j_coord_offsetD = DIM*jnrD;
244 /* load j atom coordinates */
245 gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
246 x+j_coord_offsetC,x+j_coord_offsetD,
247 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
248 &jy2,&jz2,&jx3,&jy3,&jz3);
250 /* Calculate displacement vector */
251 dx00 = _mm256_sub_pd(ix0,jx0);
252 dy00 = _mm256_sub_pd(iy0,jy0);
253 dz00 = _mm256_sub_pd(iz0,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 dx13 = _mm256_sub_pd(ix1,jx3);
261 dy13 = _mm256_sub_pd(iy1,jy3);
262 dz13 = _mm256_sub_pd(iz1,jz3);
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);
269 dx23 = _mm256_sub_pd(ix2,jx3);
270 dy23 = _mm256_sub_pd(iy2,jy3);
271 dz23 = _mm256_sub_pd(iz2,jz3);
272 dx31 = _mm256_sub_pd(ix3,jx1);
273 dy31 = _mm256_sub_pd(iy3,jy1);
274 dz31 = _mm256_sub_pd(iz3,jz1);
275 dx32 = _mm256_sub_pd(ix3,jx2);
276 dy32 = _mm256_sub_pd(iy3,jy2);
277 dz32 = _mm256_sub_pd(iz3,jz2);
278 dx33 = _mm256_sub_pd(ix3,jx3);
279 dy33 = _mm256_sub_pd(iy3,jy3);
280 dz33 = _mm256_sub_pd(iz3,jz3);
282 /* Calculate squared distance and things based on it */
283 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
284 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
285 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
286 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
287 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
288 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
289 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
290 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
291 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
292 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
294 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
295 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
296 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
297 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
298 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
299 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
300 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
301 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
302 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
303 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
305 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
306 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
307 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
308 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
309 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
310 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
311 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
312 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
313 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
315 fjx0 = _mm256_setzero_pd();
316 fjy0 = _mm256_setzero_pd();
317 fjz0 = _mm256_setzero_pd();
318 fjx1 = _mm256_setzero_pd();
319 fjy1 = _mm256_setzero_pd();
320 fjz1 = _mm256_setzero_pd();
321 fjx2 = _mm256_setzero_pd();
322 fjy2 = _mm256_setzero_pd();
323 fjz2 = _mm256_setzero_pd();
324 fjx3 = _mm256_setzero_pd();
325 fjy3 = _mm256_setzero_pd();
326 fjz3 = _mm256_setzero_pd();
328 /**************************
329 * CALCULATE INTERACTIONS *
330 **************************/
332 if (gmx_mm256_any_lt(rsq00,rcutoff2))
335 r00 = _mm256_mul_pd(rsq00,rinv00);
337 /* Calculate table index by multiplying r with table scale and truncate to integer */
338 rt = _mm256_mul_pd(r00,vftabscale);
339 vfitab = _mm256_cvttpd_epi32(rt);
340 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
341 vfitab = _mm_slli_epi32(vfitab,3);
343 /* CUBIC SPLINE TABLE DISPERSION */
344 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
345 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
346 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
347 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
348 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
349 Heps = _mm256_mul_pd(vfeps,H);
350 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
351 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
352 vvdw6 = _mm256_mul_pd(c6_00,VV);
353 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
354 fvdw6 = _mm256_mul_pd(c6_00,FF);
356 /* CUBIC SPLINE TABLE REPULSION */
357 vfitab = _mm_add_epi32(vfitab,ifour);
358 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
359 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
360 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
361 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
362 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
363 Heps = _mm256_mul_pd(vfeps,H);
364 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
365 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
366 vvdw12 = _mm256_mul_pd(c12_00,VV);
367 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
368 fvdw12 = _mm256_mul_pd(c12_00,FF);
369 vvdw = _mm256_add_pd(vvdw12,vvdw6);
370 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
372 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
374 /* Update potential sum for this i atom from the interaction with this j atom. */
375 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
376 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
380 fscal = _mm256_and_pd(fscal,cutoff_mask);
382 /* Calculate temporary vectorial force */
383 tx = _mm256_mul_pd(fscal,dx00);
384 ty = _mm256_mul_pd(fscal,dy00);
385 tz = _mm256_mul_pd(fscal,dz00);
387 /* Update vectorial force */
388 fix0 = _mm256_add_pd(fix0,tx);
389 fiy0 = _mm256_add_pd(fiy0,ty);
390 fiz0 = _mm256_add_pd(fiz0,tz);
392 fjx0 = _mm256_add_pd(fjx0,tx);
393 fjy0 = _mm256_add_pd(fjy0,ty);
394 fjz0 = _mm256_add_pd(fjz0,tz);
398 /**************************
399 * CALCULATE INTERACTIONS *
400 **************************/
402 if (gmx_mm256_any_lt(rsq11,rcutoff2))
405 /* REACTION-FIELD ELECTROSTATICS */
406 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
407 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
409 cutoff_mask = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
411 /* Update potential sum for this i atom from the interaction with this j atom. */
412 velec = _mm256_and_pd(velec,cutoff_mask);
413 velecsum = _mm256_add_pd(velecsum,velec);
417 fscal = _mm256_and_pd(fscal,cutoff_mask);
419 /* Calculate temporary vectorial force */
420 tx = _mm256_mul_pd(fscal,dx11);
421 ty = _mm256_mul_pd(fscal,dy11);
422 tz = _mm256_mul_pd(fscal,dz11);
424 /* Update vectorial force */
425 fix1 = _mm256_add_pd(fix1,tx);
426 fiy1 = _mm256_add_pd(fiy1,ty);
427 fiz1 = _mm256_add_pd(fiz1,tz);
429 fjx1 = _mm256_add_pd(fjx1,tx);
430 fjy1 = _mm256_add_pd(fjy1,ty);
431 fjz1 = _mm256_add_pd(fjz1,tz);
435 /**************************
436 * CALCULATE INTERACTIONS *
437 **************************/
439 if (gmx_mm256_any_lt(rsq12,rcutoff2))
442 /* REACTION-FIELD ELECTROSTATICS */
443 velec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
444 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
446 cutoff_mask = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
448 /* Update potential sum for this i atom from the interaction with this j atom. */
449 velec = _mm256_and_pd(velec,cutoff_mask);
450 velecsum = _mm256_add_pd(velecsum,velec);
454 fscal = _mm256_and_pd(fscal,cutoff_mask);
456 /* Calculate temporary vectorial force */
457 tx = _mm256_mul_pd(fscal,dx12);
458 ty = _mm256_mul_pd(fscal,dy12);
459 tz = _mm256_mul_pd(fscal,dz12);
461 /* Update vectorial force */
462 fix1 = _mm256_add_pd(fix1,tx);
463 fiy1 = _mm256_add_pd(fiy1,ty);
464 fiz1 = _mm256_add_pd(fiz1,tz);
466 fjx2 = _mm256_add_pd(fjx2,tx);
467 fjy2 = _mm256_add_pd(fjy2,ty);
468 fjz2 = _mm256_add_pd(fjz2,tz);
472 /**************************
473 * CALCULATE INTERACTIONS *
474 **************************/
476 if (gmx_mm256_any_lt(rsq13,rcutoff2))
479 /* REACTION-FIELD ELECTROSTATICS */
480 velec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_add_pd(rinv13,_mm256_mul_pd(krf,rsq13)),crf));
481 felec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
483 cutoff_mask = _mm256_cmp_pd(rsq13,rcutoff2,_CMP_LT_OQ);
485 /* Update potential sum for this i atom from the interaction with this j atom. */
486 velec = _mm256_and_pd(velec,cutoff_mask);
487 velecsum = _mm256_add_pd(velecsum,velec);
491 fscal = _mm256_and_pd(fscal,cutoff_mask);
493 /* Calculate temporary vectorial force */
494 tx = _mm256_mul_pd(fscal,dx13);
495 ty = _mm256_mul_pd(fscal,dy13);
496 tz = _mm256_mul_pd(fscal,dz13);
498 /* Update vectorial force */
499 fix1 = _mm256_add_pd(fix1,tx);
500 fiy1 = _mm256_add_pd(fiy1,ty);
501 fiz1 = _mm256_add_pd(fiz1,tz);
503 fjx3 = _mm256_add_pd(fjx3,tx);
504 fjy3 = _mm256_add_pd(fjy3,ty);
505 fjz3 = _mm256_add_pd(fjz3,tz);
509 /**************************
510 * CALCULATE INTERACTIONS *
511 **************************/
513 if (gmx_mm256_any_lt(rsq21,rcutoff2))
516 /* REACTION-FIELD ELECTROSTATICS */
517 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
518 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
520 cutoff_mask = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
522 /* Update potential sum for this i atom from the interaction with this j atom. */
523 velec = _mm256_and_pd(velec,cutoff_mask);
524 velecsum = _mm256_add_pd(velecsum,velec);
528 fscal = _mm256_and_pd(fscal,cutoff_mask);
530 /* Calculate temporary vectorial force */
531 tx = _mm256_mul_pd(fscal,dx21);
532 ty = _mm256_mul_pd(fscal,dy21);
533 tz = _mm256_mul_pd(fscal,dz21);
535 /* Update vectorial force */
536 fix2 = _mm256_add_pd(fix2,tx);
537 fiy2 = _mm256_add_pd(fiy2,ty);
538 fiz2 = _mm256_add_pd(fiz2,tz);
540 fjx1 = _mm256_add_pd(fjx1,tx);
541 fjy1 = _mm256_add_pd(fjy1,ty);
542 fjz1 = _mm256_add_pd(fjz1,tz);
546 /**************************
547 * CALCULATE INTERACTIONS *
548 **************************/
550 if (gmx_mm256_any_lt(rsq22,rcutoff2))
553 /* REACTION-FIELD ELECTROSTATICS */
554 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
555 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
557 cutoff_mask = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
559 /* Update potential sum for this i atom from the interaction with this j atom. */
560 velec = _mm256_and_pd(velec,cutoff_mask);
561 velecsum = _mm256_add_pd(velecsum,velec);
565 fscal = _mm256_and_pd(fscal,cutoff_mask);
567 /* Calculate temporary vectorial force */
568 tx = _mm256_mul_pd(fscal,dx22);
569 ty = _mm256_mul_pd(fscal,dy22);
570 tz = _mm256_mul_pd(fscal,dz22);
572 /* Update vectorial force */
573 fix2 = _mm256_add_pd(fix2,tx);
574 fiy2 = _mm256_add_pd(fiy2,ty);
575 fiz2 = _mm256_add_pd(fiz2,tz);
577 fjx2 = _mm256_add_pd(fjx2,tx);
578 fjy2 = _mm256_add_pd(fjy2,ty);
579 fjz2 = _mm256_add_pd(fjz2,tz);
583 /**************************
584 * CALCULATE INTERACTIONS *
585 **************************/
587 if (gmx_mm256_any_lt(rsq23,rcutoff2))
590 /* REACTION-FIELD ELECTROSTATICS */
591 velec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_add_pd(rinv23,_mm256_mul_pd(krf,rsq23)),crf));
592 felec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
594 cutoff_mask = _mm256_cmp_pd(rsq23,rcutoff2,_CMP_LT_OQ);
596 /* Update potential sum for this i atom from the interaction with this j atom. */
597 velec = _mm256_and_pd(velec,cutoff_mask);
598 velecsum = _mm256_add_pd(velecsum,velec);
602 fscal = _mm256_and_pd(fscal,cutoff_mask);
604 /* Calculate temporary vectorial force */
605 tx = _mm256_mul_pd(fscal,dx23);
606 ty = _mm256_mul_pd(fscal,dy23);
607 tz = _mm256_mul_pd(fscal,dz23);
609 /* Update vectorial force */
610 fix2 = _mm256_add_pd(fix2,tx);
611 fiy2 = _mm256_add_pd(fiy2,ty);
612 fiz2 = _mm256_add_pd(fiz2,tz);
614 fjx3 = _mm256_add_pd(fjx3,tx);
615 fjy3 = _mm256_add_pd(fjy3,ty);
616 fjz3 = _mm256_add_pd(fjz3,tz);
620 /**************************
621 * CALCULATE INTERACTIONS *
622 **************************/
624 if (gmx_mm256_any_lt(rsq31,rcutoff2))
627 /* REACTION-FIELD ELECTROSTATICS */
628 velec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_add_pd(rinv31,_mm256_mul_pd(krf,rsq31)),crf));
629 felec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
631 cutoff_mask = _mm256_cmp_pd(rsq31,rcutoff2,_CMP_LT_OQ);
633 /* Update potential sum for this i atom from the interaction with this j atom. */
634 velec = _mm256_and_pd(velec,cutoff_mask);
635 velecsum = _mm256_add_pd(velecsum,velec);
639 fscal = _mm256_and_pd(fscal,cutoff_mask);
641 /* Calculate temporary vectorial force */
642 tx = _mm256_mul_pd(fscal,dx31);
643 ty = _mm256_mul_pd(fscal,dy31);
644 tz = _mm256_mul_pd(fscal,dz31);
646 /* Update vectorial force */
647 fix3 = _mm256_add_pd(fix3,tx);
648 fiy3 = _mm256_add_pd(fiy3,ty);
649 fiz3 = _mm256_add_pd(fiz3,tz);
651 fjx1 = _mm256_add_pd(fjx1,tx);
652 fjy1 = _mm256_add_pd(fjy1,ty);
653 fjz1 = _mm256_add_pd(fjz1,tz);
657 /**************************
658 * CALCULATE INTERACTIONS *
659 **************************/
661 if (gmx_mm256_any_lt(rsq32,rcutoff2))
664 /* REACTION-FIELD ELECTROSTATICS */
665 velec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_add_pd(rinv32,_mm256_mul_pd(krf,rsq32)),crf));
666 felec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
668 cutoff_mask = _mm256_cmp_pd(rsq32,rcutoff2,_CMP_LT_OQ);
670 /* Update potential sum for this i atom from the interaction with this j atom. */
671 velec = _mm256_and_pd(velec,cutoff_mask);
672 velecsum = _mm256_add_pd(velecsum,velec);
676 fscal = _mm256_and_pd(fscal,cutoff_mask);
678 /* Calculate temporary vectorial force */
679 tx = _mm256_mul_pd(fscal,dx32);
680 ty = _mm256_mul_pd(fscal,dy32);
681 tz = _mm256_mul_pd(fscal,dz32);
683 /* Update vectorial force */
684 fix3 = _mm256_add_pd(fix3,tx);
685 fiy3 = _mm256_add_pd(fiy3,ty);
686 fiz3 = _mm256_add_pd(fiz3,tz);
688 fjx2 = _mm256_add_pd(fjx2,tx);
689 fjy2 = _mm256_add_pd(fjy2,ty);
690 fjz2 = _mm256_add_pd(fjz2,tz);
694 /**************************
695 * CALCULATE INTERACTIONS *
696 **************************/
698 if (gmx_mm256_any_lt(rsq33,rcutoff2))
701 /* REACTION-FIELD ELECTROSTATICS */
702 velec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_add_pd(rinv33,_mm256_mul_pd(krf,rsq33)),crf));
703 felec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
705 cutoff_mask = _mm256_cmp_pd(rsq33,rcutoff2,_CMP_LT_OQ);
707 /* Update potential sum for this i atom from the interaction with this j atom. */
708 velec = _mm256_and_pd(velec,cutoff_mask);
709 velecsum = _mm256_add_pd(velecsum,velec);
713 fscal = _mm256_and_pd(fscal,cutoff_mask);
715 /* Calculate temporary vectorial force */
716 tx = _mm256_mul_pd(fscal,dx33);
717 ty = _mm256_mul_pd(fscal,dy33);
718 tz = _mm256_mul_pd(fscal,dz33);
720 /* Update vectorial force */
721 fix3 = _mm256_add_pd(fix3,tx);
722 fiy3 = _mm256_add_pd(fiy3,ty);
723 fiz3 = _mm256_add_pd(fiz3,tz);
725 fjx3 = _mm256_add_pd(fjx3,tx);
726 fjy3 = _mm256_add_pd(fjy3,ty);
727 fjz3 = _mm256_add_pd(fjz3,tz);
731 fjptrA = f+j_coord_offsetA;
732 fjptrB = f+j_coord_offsetB;
733 fjptrC = f+j_coord_offsetC;
734 fjptrD = f+j_coord_offsetD;
736 gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
737 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
738 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
740 /* Inner loop uses 387 flops */
746 /* Get j neighbor index, and coordinate index */
747 jnrlistA = jjnr[jidx];
748 jnrlistB = jjnr[jidx+1];
749 jnrlistC = jjnr[jidx+2];
750 jnrlistD = jjnr[jidx+3];
751 /* Sign of each element will be negative for non-real atoms.
752 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
753 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
755 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
757 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
758 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
759 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
761 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
762 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
763 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
764 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
765 j_coord_offsetA = DIM*jnrA;
766 j_coord_offsetB = DIM*jnrB;
767 j_coord_offsetC = DIM*jnrC;
768 j_coord_offsetD = DIM*jnrD;
770 /* load j atom coordinates */
771 gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
772 x+j_coord_offsetC,x+j_coord_offsetD,
773 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
774 &jy2,&jz2,&jx3,&jy3,&jz3);
776 /* Calculate displacement vector */
777 dx00 = _mm256_sub_pd(ix0,jx0);
778 dy00 = _mm256_sub_pd(iy0,jy0);
779 dz00 = _mm256_sub_pd(iz0,jz0);
780 dx11 = _mm256_sub_pd(ix1,jx1);
781 dy11 = _mm256_sub_pd(iy1,jy1);
782 dz11 = _mm256_sub_pd(iz1,jz1);
783 dx12 = _mm256_sub_pd(ix1,jx2);
784 dy12 = _mm256_sub_pd(iy1,jy2);
785 dz12 = _mm256_sub_pd(iz1,jz2);
786 dx13 = _mm256_sub_pd(ix1,jx3);
787 dy13 = _mm256_sub_pd(iy1,jy3);
788 dz13 = _mm256_sub_pd(iz1,jz3);
789 dx21 = _mm256_sub_pd(ix2,jx1);
790 dy21 = _mm256_sub_pd(iy2,jy1);
791 dz21 = _mm256_sub_pd(iz2,jz1);
792 dx22 = _mm256_sub_pd(ix2,jx2);
793 dy22 = _mm256_sub_pd(iy2,jy2);
794 dz22 = _mm256_sub_pd(iz2,jz2);
795 dx23 = _mm256_sub_pd(ix2,jx3);
796 dy23 = _mm256_sub_pd(iy2,jy3);
797 dz23 = _mm256_sub_pd(iz2,jz3);
798 dx31 = _mm256_sub_pd(ix3,jx1);
799 dy31 = _mm256_sub_pd(iy3,jy1);
800 dz31 = _mm256_sub_pd(iz3,jz1);
801 dx32 = _mm256_sub_pd(ix3,jx2);
802 dy32 = _mm256_sub_pd(iy3,jy2);
803 dz32 = _mm256_sub_pd(iz3,jz2);
804 dx33 = _mm256_sub_pd(ix3,jx3);
805 dy33 = _mm256_sub_pd(iy3,jy3);
806 dz33 = _mm256_sub_pd(iz3,jz3);
808 /* Calculate squared distance and things based on it */
809 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
810 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
811 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
812 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
813 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
814 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
815 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
816 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
817 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
818 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
820 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
821 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
822 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
823 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
824 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
825 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
826 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
827 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
828 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
829 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
831 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
832 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
833 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
834 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
835 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
836 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
837 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
838 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
839 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
841 fjx0 = _mm256_setzero_pd();
842 fjy0 = _mm256_setzero_pd();
843 fjz0 = _mm256_setzero_pd();
844 fjx1 = _mm256_setzero_pd();
845 fjy1 = _mm256_setzero_pd();
846 fjz1 = _mm256_setzero_pd();
847 fjx2 = _mm256_setzero_pd();
848 fjy2 = _mm256_setzero_pd();
849 fjz2 = _mm256_setzero_pd();
850 fjx3 = _mm256_setzero_pd();
851 fjy3 = _mm256_setzero_pd();
852 fjz3 = _mm256_setzero_pd();
854 /**************************
855 * CALCULATE INTERACTIONS *
856 **************************/
858 if (gmx_mm256_any_lt(rsq00,rcutoff2))
861 r00 = _mm256_mul_pd(rsq00,rinv00);
862 r00 = _mm256_andnot_pd(dummy_mask,r00);
864 /* Calculate table index by multiplying r with table scale and truncate to integer */
865 rt = _mm256_mul_pd(r00,vftabscale);
866 vfitab = _mm256_cvttpd_epi32(rt);
867 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
868 vfitab = _mm_slli_epi32(vfitab,3);
870 /* CUBIC SPLINE TABLE DISPERSION */
871 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
872 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
873 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
874 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
875 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
876 Heps = _mm256_mul_pd(vfeps,H);
877 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
878 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
879 vvdw6 = _mm256_mul_pd(c6_00,VV);
880 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
881 fvdw6 = _mm256_mul_pd(c6_00,FF);
883 /* CUBIC SPLINE TABLE REPULSION */
884 vfitab = _mm_add_epi32(vfitab,ifour);
885 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
886 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
887 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
888 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
889 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
890 Heps = _mm256_mul_pd(vfeps,H);
891 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
892 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
893 vvdw12 = _mm256_mul_pd(c12_00,VV);
894 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
895 fvdw12 = _mm256_mul_pd(c12_00,FF);
896 vvdw = _mm256_add_pd(vvdw12,vvdw6);
897 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
899 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
901 /* Update potential sum for this i atom from the interaction with this j atom. */
902 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
903 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
904 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
908 fscal = _mm256_and_pd(fscal,cutoff_mask);
910 fscal = _mm256_andnot_pd(dummy_mask,fscal);
912 /* Calculate temporary vectorial force */
913 tx = _mm256_mul_pd(fscal,dx00);
914 ty = _mm256_mul_pd(fscal,dy00);
915 tz = _mm256_mul_pd(fscal,dz00);
917 /* Update vectorial force */
918 fix0 = _mm256_add_pd(fix0,tx);
919 fiy0 = _mm256_add_pd(fiy0,ty);
920 fiz0 = _mm256_add_pd(fiz0,tz);
922 fjx0 = _mm256_add_pd(fjx0,tx);
923 fjy0 = _mm256_add_pd(fjy0,ty);
924 fjz0 = _mm256_add_pd(fjz0,tz);
928 /**************************
929 * CALCULATE INTERACTIONS *
930 **************************/
932 if (gmx_mm256_any_lt(rsq11,rcutoff2))
935 /* REACTION-FIELD ELECTROSTATICS */
936 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
937 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
939 cutoff_mask = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
941 /* Update potential sum for this i atom from the interaction with this j atom. */
942 velec = _mm256_and_pd(velec,cutoff_mask);
943 velec = _mm256_andnot_pd(dummy_mask,velec);
944 velecsum = _mm256_add_pd(velecsum,velec);
948 fscal = _mm256_and_pd(fscal,cutoff_mask);
950 fscal = _mm256_andnot_pd(dummy_mask,fscal);
952 /* Calculate temporary vectorial force */
953 tx = _mm256_mul_pd(fscal,dx11);
954 ty = _mm256_mul_pd(fscal,dy11);
955 tz = _mm256_mul_pd(fscal,dz11);
957 /* Update vectorial force */
958 fix1 = _mm256_add_pd(fix1,tx);
959 fiy1 = _mm256_add_pd(fiy1,ty);
960 fiz1 = _mm256_add_pd(fiz1,tz);
962 fjx1 = _mm256_add_pd(fjx1,tx);
963 fjy1 = _mm256_add_pd(fjy1,ty);
964 fjz1 = _mm256_add_pd(fjz1,tz);
968 /**************************
969 * CALCULATE INTERACTIONS *
970 **************************/
972 if (gmx_mm256_any_lt(rsq12,rcutoff2))
975 /* REACTION-FIELD ELECTROSTATICS */
976 velec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
977 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
979 cutoff_mask = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
981 /* Update potential sum for this i atom from the interaction with this j atom. */
982 velec = _mm256_and_pd(velec,cutoff_mask);
983 velec = _mm256_andnot_pd(dummy_mask,velec);
984 velecsum = _mm256_add_pd(velecsum,velec);
988 fscal = _mm256_and_pd(fscal,cutoff_mask);
990 fscal = _mm256_andnot_pd(dummy_mask,fscal);
992 /* Calculate temporary vectorial force */
993 tx = _mm256_mul_pd(fscal,dx12);
994 ty = _mm256_mul_pd(fscal,dy12);
995 tz = _mm256_mul_pd(fscal,dz12);
997 /* Update vectorial force */
998 fix1 = _mm256_add_pd(fix1,tx);
999 fiy1 = _mm256_add_pd(fiy1,ty);
1000 fiz1 = _mm256_add_pd(fiz1,tz);
1002 fjx2 = _mm256_add_pd(fjx2,tx);
1003 fjy2 = _mm256_add_pd(fjy2,ty);
1004 fjz2 = _mm256_add_pd(fjz2,tz);
1008 /**************************
1009 * CALCULATE INTERACTIONS *
1010 **************************/
1012 if (gmx_mm256_any_lt(rsq13,rcutoff2))
1015 /* REACTION-FIELD ELECTROSTATICS */
1016 velec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_add_pd(rinv13,_mm256_mul_pd(krf,rsq13)),crf));
1017 felec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
1019 cutoff_mask = _mm256_cmp_pd(rsq13,rcutoff2,_CMP_LT_OQ);
1021 /* Update potential sum for this i atom from the interaction with this j atom. */
1022 velec = _mm256_and_pd(velec,cutoff_mask);
1023 velec = _mm256_andnot_pd(dummy_mask,velec);
1024 velecsum = _mm256_add_pd(velecsum,velec);
1028 fscal = _mm256_and_pd(fscal,cutoff_mask);
1030 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1032 /* Calculate temporary vectorial force */
1033 tx = _mm256_mul_pd(fscal,dx13);
1034 ty = _mm256_mul_pd(fscal,dy13);
1035 tz = _mm256_mul_pd(fscal,dz13);
1037 /* Update vectorial force */
1038 fix1 = _mm256_add_pd(fix1,tx);
1039 fiy1 = _mm256_add_pd(fiy1,ty);
1040 fiz1 = _mm256_add_pd(fiz1,tz);
1042 fjx3 = _mm256_add_pd(fjx3,tx);
1043 fjy3 = _mm256_add_pd(fjy3,ty);
1044 fjz3 = _mm256_add_pd(fjz3,tz);
1048 /**************************
1049 * CALCULATE INTERACTIONS *
1050 **************************/
1052 if (gmx_mm256_any_lt(rsq21,rcutoff2))
1055 /* REACTION-FIELD ELECTROSTATICS */
1056 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
1057 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1059 cutoff_mask = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
1061 /* Update potential sum for this i atom from the interaction with this j atom. */
1062 velec = _mm256_and_pd(velec,cutoff_mask);
1063 velec = _mm256_andnot_pd(dummy_mask,velec);
1064 velecsum = _mm256_add_pd(velecsum,velec);
1068 fscal = _mm256_and_pd(fscal,cutoff_mask);
1070 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1072 /* Calculate temporary vectorial force */
1073 tx = _mm256_mul_pd(fscal,dx21);
1074 ty = _mm256_mul_pd(fscal,dy21);
1075 tz = _mm256_mul_pd(fscal,dz21);
1077 /* Update vectorial force */
1078 fix2 = _mm256_add_pd(fix2,tx);
1079 fiy2 = _mm256_add_pd(fiy2,ty);
1080 fiz2 = _mm256_add_pd(fiz2,tz);
1082 fjx1 = _mm256_add_pd(fjx1,tx);
1083 fjy1 = _mm256_add_pd(fjy1,ty);
1084 fjz1 = _mm256_add_pd(fjz1,tz);
1088 /**************************
1089 * CALCULATE INTERACTIONS *
1090 **************************/
1092 if (gmx_mm256_any_lt(rsq22,rcutoff2))
1095 /* REACTION-FIELD ELECTROSTATICS */
1096 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
1097 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1099 cutoff_mask = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
1101 /* Update potential sum for this i atom from the interaction with this j atom. */
1102 velec = _mm256_and_pd(velec,cutoff_mask);
1103 velec = _mm256_andnot_pd(dummy_mask,velec);
1104 velecsum = _mm256_add_pd(velecsum,velec);
1108 fscal = _mm256_and_pd(fscal,cutoff_mask);
1110 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1112 /* Calculate temporary vectorial force */
1113 tx = _mm256_mul_pd(fscal,dx22);
1114 ty = _mm256_mul_pd(fscal,dy22);
1115 tz = _mm256_mul_pd(fscal,dz22);
1117 /* Update vectorial force */
1118 fix2 = _mm256_add_pd(fix2,tx);
1119 fiy2 = _mm256_add_pd(fiy2,ty);
1120 fiz2 = _mm256_add_pd(fiz2,tz);
1122 fjx2 = _mm256_add_pd(fjx2,tx);
1123 fjy2 = _mm256_add_pd(fjy2,ty);
1124 fjz2 = _mm256_add_pd(fjz2,tz);
1128 /**************************
1129 * CALCULATE INTERACTIONS *
1130 **************************/
1132 if (gmx_mm256_any_lt(rsq23,rcutoff2))
1135 /* REACTION-FIELD ELECTROSTATICS */
1136 velec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_add_pd(rinv23,_mm256_mul_pd(krf,rsq23)),crf));
1137 felec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
1139 cutoff_mask = _mm256_cmp_pd(rsq23,rcutoff2,_CMP_LT_OQ);
1141 /* Update potential sum for this i atom from the interaction with this j atom. */
1142 velec = _mm256_and_pd(velec,cutoff_mask);
1143 velec = _mm256_andnot_pd(dummy_mask,velec);
1144 velecsum = _mm256_add_pd(velecsum,velec);
1148 fscal = _mm256_and_pd(fscal,cutoff_mask);
1150 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1152 /* Calculate temporary vectorial force */
1153 tx = _mm256_mul_pd(fscal,dx23);
1154 ty = _mm256_mul_pd(fscal,dy23);
1155 tz = _mm256_mul_pd(fscal,dz23);
1157 /* Update vectorial force */
1158 fix2 = _mm256_add_pd(fix2,tx);
1159 fiy2 = _mm256_add_pd(fiy2,ty);
1160 fiz2 = _mm256_add_pd(fiz2,tz);
1162 fjx3 = _mm256_add_pd(fjx3,tx);
1163 fjy3 = _mm256_add_pd(fjy3,ty);
1164 fjz3 = _mm256_add_pd(fjz3,tz);
1168 /**************************
1169 * CALCULATE INTERACTIONS *
1170 **************************/
1172 if (gmx_mm256_any_lt(rsq31,rcutoff2))
1175 /* REACTION-FIELD ELECTROSTATICS */
1176 velec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_add_pd(rinv31,_mm256_mul_pd(krf,rsq31)),crf));
1177 felec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
1179 cutoff_mask = _mm256_cmp_pd(rsq31,rcutoff2,_CMP_LT_OQ);
1181 /* Update potential sum for this i atom from the interaction with this j atom. */
1182 velec = _mm256_and_pd(velec,cutoff_mask);
1183 velec = _mm256_andnot_pd(dummy_mask,velec);
1184 velecsum = _mm256_add_pd(velecsum,velec);
1188 fscal = _mm256_and_pd(fscal,cutoff_mask);
1190 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1192 /* Calculate temporary vectorial force */
1193 tx = _mm256_mul_pd(fscal,dx31);
1194 ty = _mm256_mul_pd(fscal,dy31);
1195 tz = _mm256_mul_pd(fscal,dz31);
1197 /* Update vectorial force */
1198 fix3 = _mm256_add_pd(fix3,tx);
1199 fiy3 = _mm256_add_pd(fiy3,ty);
1200 fiz3 = _mm256_add_pd(fiz3,tz);
1202 fjx1 = _mm256_add_pd(fjx1,tx);
1203 fjy1 = _mm256_add_pd(fjy1,ty);
1204 fjz1 = _mm256_add_pd(fjz1,tz);
1208 /**************************
1209 * CALCULATE INTERACTIONS *
1210 **************************/
1212 if (gmx_mm256_any_lt(rsq32,rcutoff2))
1215 /* REACTION-FIELD ELECTROSTATICS */
1216 velec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_add_pd(rinv32,_mm256_mul_pd(krf,rsq32)),crf));
1217 felec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
1219 cutoff_mask = _mm256_cmp_pd(rsq32,rcutoff2,_CMP_LT_OQ);
1221 /* Update potential sum for this i atom from the interaction with this j atom. */
1222 velec = _mm256_and_pd(velec,cutoff_mask);
1223 velec = _mm256_andnot_pd(dummy_mask,velec);
1224 velecsum = _mm256_add_pd(velecsum,velec);
1228 fscal = _mm256_and_pd(fscal,cutoff_mask);
1230 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1232 /* Calculate temporary vectorial force */
1233 tx = _mm256_mul_pd(fscal,dx32);
1234 ty = _mm256_mul_pd(fscal,dy32);
1235 tz = _mm256_mul_pd(fscal,dz32);
1237 /* Update vectorial force */
1238 fix3 = _mm256_add_pd(fix3,tx);
1239 fiy3 = _mm256_add_pd(fiy3,ty);
1240 fiz3 = _mm256_add_pd(fiz3,tz);
1242 fjx2 = _mm256_add_pd(fjx2,tx);
1243 fjy2 = _mm256_add_pd(fjy2,ty);
1244 fjz2 = _mm256_add_pd(fjz2,tz);
1248 /**************************
1249 * CALCULATE INTERACTIONS *
1250 **************************/
1252 if (gmx_mm256_any_lt(rsq33,rcutoff2))
1255 /* REACTION-FIELD ELECTROSTATICS */
1256 velec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_add_pd(rinv33,_mm256_mul_pd(krf,rsq33)),crf));
1257 felec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
1259 cutoff_mask = _mm256_cmp_pd(rsq33,rcutoff2,_CMP_LT_OQ);
1261 /* Update potential sum for this i atom from the interaction with this j atom. */
1262 velec = _mm256_and_pd(velec,cutoff_mask);
1263 velec = _mm256_andnot_pd(dummy_mask,velec);
1264 velecsum = _mm256_add_pd(velecsum,velec);
1268 fscal = _mm256_and_pd(fscal,cutoff_mask);
1270 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1272 /* Calculate temporary vectorial force */
1273 tx = _mm256_mul_pd(fscal,dx33);
1274 ty = _mm256_mul_pd(fscal,dy33);
1275 tz = _mm256_mul_pd(fscal,dz33);
1277 /* Update vectorial force */
1278 fix3 = _mm256_add_pd(fix3,tx);
1279 fiy3 = _mm256_add_pd(fiy3,ty);
1280 fiz3 = _mm256_add_pd(fiz3,tz);
1282 fjx3 = _mm256_add_pd(fjx3,tx);
1283 fjy3 = _mm256_add_pd(fjy3,ty);
1284 fjz3 = _mm256_add_pd(fjz3,tz);
1288 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1289 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1290 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1291 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1293 gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1294 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1295 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1297 /* Inner loop uses 388 flops */
1300 /* End of innermost loop */
1302 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1303 f+i_coord_offset,fshift+i_shift_offset);
1306 /* Update potential energies */
1307 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1308 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1310 /* Increment number of inner iterations */
1311 inneriter += j_index_end - j_index_start;
1313 /* Outer loop uses 26 flops */
1316 /* Increment number of outer iterations */
1319 /* Update outer/inner flops */
1321 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*388);
1324 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_F_avx_256_double
1325 * Electrostatics interaction: ReactionField
1326 * VdW interaction: CubicSplineTable
1327 * Geometry: Water4-Water4
1328 * Calculate force/pot: Force
1331 nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_F_avx_256_double
1332 (t_nblist * gmx_restrict nlist,
1333 rvec * gmx_restrict xx,
1334 rvec * gmx_restrict ff,
1335 t_forcerec * gmx_restrict fr,
1336 t_mdatoms * gmx_restrict mdatoms,
1337 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1338 t_nrnb * gmx_restrict nrnb)
1340 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1341 * just 0 for non-waters.
1342 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
1343 * jnr indices corresponding to data put in the four positions in the SIMD register.
1345 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1346 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1347 int jnrA,jnrB,jnrC,jnrD;
1348 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1349 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1350 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1351 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1352 real rcutoff_scalar;
1353 real *shiftvec,*fshift,*x,*f;
1354 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1355 real scratch[4*DIM];
1356 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1357 real * vdwioffsetptr0;
1358 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1359 real * vdwioffsetptr1;
1360 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1361 real * vdwioffsetptr2;
1362 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1363 real * vdwioffsetptr3;
1364 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1365 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1366 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1367 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1368 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1369 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1370 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1371 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1372 __m256d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1373 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1374 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1375 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1376 __m256d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1377 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1378 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1379 __m256d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1380 __m256d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1381 __m256d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1382 __m256d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1383 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
1386 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1389 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
1390 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
1392 __m128i ifour = _mm_set1_epi32(4);
1393 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1395 __m256d dummy_mask,cutoff_mask;
1396 __m128 tmpmask0,tmpmask1;
1397 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1398 __m256d one = _mm256_set1_pd(1.0);
1399 __m256d two = _mm256_set1_pd(2.0);
1405 jindex = nlist->jindex;
1407 shiftidx = nlist->shift;
1409 shiftvec = fr->shift_vec[0];
1410 fshift = fr->fshift[0];
1411 facel = _mm256_set1_pd(fr->epsfac);
1412 charge = mdatoms->chargeA;
1413 krf = _mm256_set1_pd(fr->ic->k_rf);
1414 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
1415 crf = _mm256_set1_pd(fr->ic->c_rf);
1416 nvdwtype = fr->ntype;
1417 vdwparam = fr->nbfp;
1418 vdwtype = mdatoms->typeA;
1420 vftab = kernel_data->table_vdw->data;
1421 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
1423 /* Setup water-specific parameters */
1424 inr = nlist->iinr[0];
1425 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1426 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1427 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
1428 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1430 jq1 = _mm256_set1_pd(charge[inr+1]);
1431 jq2 = _mm256_set1_pd(charge[inr+2]);
1432 jq3 = _mm256_set1_pd(charge[inr+3]);
1433 vdwjidx0A = 2*vdwtype[inr+0];
1434 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
1435 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
1436 qq11 = _mm256_mul_pd(iq1,jq1);
1437 qq12 = _mm256_mul_pd(iq1,jq2);
1438 qq13 = _mm256_mul_pd(iq1,jq3);
1439 qq21 = _mm256_mul_pd(iq2,jq1);
1440 qq22 = _mm256_mul_pd(iq2,jq2);
1441 qq23 = _mm256_mul_pd(iq2,jq3);
1442 qq31 = _mm256_mul_pd(iq3,jq1);
1443 qq32 = _mm256_mul_pd(iq3,jq2);
1444 qq33 = _mm256_mul_pd(iq3,jq3);
1446 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1447 rcutoff_scalar = fr->rcoulomb;
1448 rcutoff = _mm256_set1_pd(rcutoff_scalar);
1449 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
1451 /* Avoid stupid compiler warnings */
1452 jnrA = jnrB = jnrC = jnrD = 0;
1453 j_coord_offsetA = 0;
1454 j_coord_offsetB = 0;
1455 j_coord_offsetC = 0;
1456 j_coord_offsetD = 0;
1461 for(iidx=0;iidx<4*DIM;iidx++)
1463 scratch[iidx] = 0.0;
1466 /* Start outer loop over neighborlists */
1467 for(iidx=0; iidx<nri; iidx++)
1469 /* Load shift vector for this list */
1470 i_shift_offset = DIM*shiftidx[iidx];
1472 /* Load limits for loop over neighbors */
1473 j_index_start = jindex[iidx];
1474 j_index_end = jindex[iidx+1];
1476 /* Get outer coordinate index */
1478 i_coord_offset = DIM*inr;
1480 /* Load i particle coords and add shift vector */
1481 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1482 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1484 fix0 = _mm256_setzero_pd();
1485 fiy0 = _mm256_setzero_pd();
1486 fiz0 = _mm256_setzero_pd();
1487 fix1 = _mm256_setzero_pd();
1488 fiy1 = _mm256_setzero_pd();
1489 fiz1 = _mm256_setzero_pd();
1490 fix2 = _mm256_setzero_pd();
1491 fiy2 = _mm256_setzero_pd();
1492 fiz2 = _mm256_setzero_pd();
1493 fix3 = _mm256_setzero_pd();
1494 fiy3 = _mm256_setzero_pd();
1495 fiz3 = _mm256_setzero_pd();
1497 /* Start inner kernel loop */
1498 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1501 /* Get j neighbor index, and coordinate index */
1503 jnrB = jjnr[jidx+1];
1504 jnrC = jjnr[jidx+2];
1505 jnrD = jjnr[jidx+3];
1506 j_coord_offsetA = DIM*jnrA;
1507 j_coord_offsetB = DIM*jnrB;
1508 j_coord_offsetC = DIM*jnrC;
1509 j_coord_offsetD = DIM*jnrD;
1511 /* load j atom coordinates */
1512 gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1513 x+j_coord_offsetC,x+j_coord_offsetD,
1514 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1515 &jy2,&jz2,&jx3,&jy3,&jz3);
1517 /* Calculate displacement vector */
1518 dx00 = _mm256_sub_pd(ix0,jx0);
1519 dy00 = _mm256_sub_pd(iy0,jy0);
1520 dz00 = _mm256_sub_pd(iz0,jz0);
1521 dx11 = _mm256_sub_pd(ix1,jx1);
1522 dy11 = _mm256_sub_pd(iy1,jy1);
1523 dz11 = _mm256_sub_pd(iz1,jz1);
1524 dx12 = _mm256_sub_pd(ix1,jx2);
1525 dy12 = _mm256_sub_pd(iy1,jy2);
1526 dz12 = _mm256_sub_pd(iz1,jz2);
1527 dx13 = _mm256_sub_pd(ix1,jx3);
1528 dy13 = _mm256_sub_pd(iy1,jy3);
1529 dz13 = _mm256_sub_pd(iz1,jz3);
1530 dx21 = _mm256_sub_pd(ix2,jx1);
1531 dy21 = _mm256_sub_pd(iy2,jy1);
1532 dz21 = _mm256_sub_pd(iz2,jz1);
1533 dx22 = _mm256_sub_pd(ix2,jx2);
1534 dy22 = _mm256_sub_pd(iy2,jy2);
1535 dz22 = _mm256_sub_pd(iz2,jz2);
1536 dx23 = _mm256_sub_pd(ix2,jx3);
1537 dy23 = _mm256_sub_pd(iy2,jy3);
1538 dz23 = _mm256_sub_pd(iz2,jz3);
1539 dx31 = _mm256_sub_pd(ix3,jx1);
1540 dy31 = _mm256_sub_pd(iy3,jy1);
1541 dz31 = _mm256_sub_pd(iz3,jz1);
1542 dx32 = _mm256_sub_pd(ix3,jx2);
1543 dy32 = _mm256_sub_pd(iy3,jy2);
1544 dz32 = _mm256_sub_pd(iz3,jz2);
1545 dx33 = _mm256_sub_pd(ix3,jx3);
1546 dy33 = _mm256_sub_pd(iy3,jy3);
1547 dz33 = _mm256_sub_pd(iz3,jz3);
1549 /* Calculate squared distance and things based on it */
1550 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1551 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1552 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1553 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
1554 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1555 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1556 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
1557 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
1558 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
1559 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
1561 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1562 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1563 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1564 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
1565 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1566 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1567 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
1568 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
1569 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
1570 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
1572 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1573 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1574 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
1575 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1576 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1577 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
1578 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
1579 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
1580 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
1582 fjx0 = _mm256_setzero_pd();
1583 fjy0 = _mm256_setzero_pd();
1584 fjz0 = _mm256_setzero_pd();
1585 fjx1 = _mm256_setzero_pd();
1586 fjy1 = _mm256_setzero_pd();
1587 fjz1 = _mm256_setzero_pd();
1588 fjx2 = _mm256_setzero_pd();
1589 fjy2 = _mm256_setzero_pd();
1590 fjz2 = _mm256_setzero_pd();
1591 fjx3 = _mm256_setzero_pd();
1592 fjy3 = _mm256_setzero_pd();
1593 fjz3 = _mm256_setzero_pd();
1595 /**************************
1596 * CALCULATE INTERACTIONS *
1597 **************************/
1599 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1602 r00 = _mm256_mul_pd(rsq00,rinv00);
1604 /* Calculate table index by multiplying r with table scale and truncate to integer */
1605 rt = _mm256_mul_pd(r00,vftabscale);
1606 vfitab = _mm256_cvttpd_epi32(rt);
1607 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1608 vfitab = _mm_slli_epi32(vfitab,3);
1610 /* CUBIC SPLINE TABLE DISPERSION */
1611 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1612 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1613 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1614 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1615 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1616 Heps = _mm256_mul_pd(vfeps,H);
1617 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1618 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1619 fvdw6 = _mm256_mul_pd(c6_00,FF);
1621 /* CUBIC SPLINE TABLE REPULSION */
1622 vfitab = _mm_add_epi32(vfitab,ifour);
1623 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1624 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1625 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1626 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1627 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1628 Heps = _mm256_mul_pd(vfeps,H);
1629 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1630 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1631 fvdw12 = _mm256_mul_pd(c12_00,FF);
1632 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1634 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1638 fscal = _mm256_and_pd(fscal,cutoff_mask);
1640 /* Calculate temporary vectorial force */
1641 tx = _mm256_mul_pd(fscal,dx00);
1642 ty = _mm256_mul_pd(fscal,dy00);
1643 tz = _mm256_mul_pd(fscal,dz00);
1645 /* Update vectorial force */
1646 fix0 = _mm256_add_pd(fix0,tx);
1647 fiy0 = _mm256_add_pd(fiy0,ty);
1648 fiz0 = _mm256_add_pd(fiz0,tz);
1650 fjx0 = _mm256_add_pd(fjx0,tx);
1651 fjy0 = _mm256_add_pd(fjy0,ty);
1652 fjz0 = _mm256_add_pd(fjz0,tz);
1656 /**************************
1657 * CALCULATE INTERACTIONS *
1658 **************************/
1660 if (gmx_mm256_any_lt(rsq11,rcutoff2))
1663 /* REACTION-FIELD ELECTROSTATICS */
1664 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
1666 cutoff_mask = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
1670 fscal = _mm256_and_pd(fscal,cutoff_mask);
1672 /* Calculate temporary vectorial force */
1673 tx = _mm256_mul_pd(fscal,dx11);
1674 ty = _mm256_mul_pd(fscal,dy11);
1675 tz = _mm256_mul_pd(fscal,dz11);
1677 /* Update vectorial force */
1678 fix1 = _mm256_add_pd(fix1,tx);
1679 fiy1 = _mm256_add_pd(fiy1,ty);
1680 fiz1 = _mm256_add_pd(fiz1,tz);
1682 fjx1 = _mm256_add_pd(fjx1,tx);
1683 fjy1 = _mm256_add_pd(fjy1,ty);
1684 fjz1 = _mm256_add_pd(fjz1,tz);
1688 /**************************
1689 * CALCULATE INTERACTIONS *
1690 **************************/
1692 if (gmx_mm256_any_lt(rsq12,rcutoff2))
1695 /* REACTION-FIELD ELECTROSTATICS */
1696 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
1698 cutoff_mask = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
1702 fscal = _mm256_and_pd(fscal,cutoff_mask);
1704 /* Calculate temporary vectorial force */
1705 tx = _mm256_mul_pd(fscal,dx12);
1706 ty = _mm256_mul_pd(fscal,dy12);
1707 tz = _mm256_mul_pd(fscal,dz12);
1709 /* Update vectorial force */
1710 fix1 = _mm256_add_pd(fix1,tx);
1711 fiy1 = _mm256_add_pd(fiy1,ty);
1712 fiz1 = _mm256_add_pd(fiz1,tz);
1714 fjx2 = _mm256_add_pd(fjx2,tx);
1715 fjy2 = _mm256_add_pd(fjy2,ty);
1716 fjz2 = _mm256_add_pd(fjz2,tz);
1720 /**************************
1721 * CALCULATE INTERACTIONS *
1722 **************************/
1724 if (gmx_mm256_any_lt(rsq13,rcutoff2))
1727 /* REACTION-FIELD ELECTROSTATICS */
1728 felec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
1730 cutoff_mask = _mm256_cmp_pd(rsq13,rcutoff2,_CMP_LT_OQ);
1734 fscal = _mm256_and_pd(fscal,cutoff_mask);
1736 /* Calculate temporary vectorial force */
1737 tx = _mm256_mul_pd(fscal,dx13);
1738 ty = _mm256_mul_pd(fscal,dy13);
1739 tz = _mm256_mul_pd(fscal,dz13);
1741 /* Update vectorial force */
1742 fix1 = _mm256_add_pd(fix1,tx);
1743 fiy1 = _mm256_add_pd(fiy1,ty);
1744 fiz1 = _mm256_add_pd(fiz1,tz);
1746 fjx3 = _mm256_add_pd(fjx3,tx);
1747 fjy3 = _mm256_add_pd(fjy3,ty);
1748 fjz3 = _mm256_add_pd(fjz3,tz);
1752 /**************************
1753 * CALCULATE INTERACTIONS *
1754 **************************/
1756 if (gmx_mm256_any_lt(rsq21,rcutoff2))
1759 /* REACTION-FIELD ELECTROSTATICS */
1760 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1762 cutoff_mask = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
1766 fscal = _mm256_and_pd(fscal,cutoff_mask);
1768 /* Calculate temporary vectorial force */
1769 tx = _mm256_mul_pd(fscal,dx21);
1770 ty = _mm256_mul_pd(fscal,dy21);
1771 tz = _mm256_mul_pd(fscal,dz21);
1773 /* Update vectorial force */
1774 fix2 = _mm256_add_pd(fix2,tx);
1775 fiy2 = _mm256_add_pd(fiy2,ty);
1776 fiz2 = _mm256_add_pd(fiz2,tz);
1778 fjx1 = _mm256_add_pd(fjx1,tx);
1779 fjy1 = _mm256_add_pd(fjy1,ty);
1780 fjz1 = _mm256_add_pd(fjz1,tz);
1784 /**************************
1785 * CALCULATE INTERACTIONS *
1786 **************************/
1788 if (gmx_mm256_any_lt(rsq22,rcutoff2))
1791 /* REACTION-FIELD ELECTROSTATICS */
1792 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1794 cutoff_mask = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
1798 fscal = _mm256_and_pd(fscal,cutoff_mask);
1800 /* Calculate temporary vectorial force */
1801 tx = _mm256_mul_pd(fscal,dx22);
1802 ty = _mm256_mul_pd(fscal,dy22);
1803 tz = _mm256_mul_pd(fscal,dz22);
1805 /* Update vectorial force */
1806 fix2 = _mm256_add_pd(fix2,tx);
1807 fiy2 = _mm256_add_pd(fiy2,ty);
1808 fiz2 = _mm256_add_pd(fiz2,tz);
1810 fjx2 = _mm256_add_pd(fjx2,tx);
1811 fjy2 = _mm256_add_pd(fjy2,ty);
1812 fjz2 = _mm256_add_pd(fjz2,tz);
1816 /**************************
1817 * CALCULATE INTERACTIONS *
1818 **************************/
1820 if (gmx_mm256_any_lt(rsq23,rcutoff2))
1823 /* REACTION-FIELD ELECTROSTATICS */
1824 felec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
1826 cutoff_mask = _mm256_cmp_pd(rsq23,rcutoff2,_CMP_LT_OQ);
1830 fscal = _mm256_and_pd(fscal,cutoff_mask);
1832 /* Calculate temporary vectorial force */
1833 tx = _mm256_mul_pd(fscal,dx23);
1834 ty = _mm256_mul_pd(fscal,dy23);
1835 tz = _mm256_mul_pd(fscal,dz23);
1837 /* Update vectorial force */
1838 fix2 = _mm256_add_pd(fix2,tx);
1839 fiy2 = _mm256_add_pd(fiy2,ty);
1840 fiz2 = _mm256_add_pd(fiz2,tz);
1842 fjx3 = _mm256_add_pd(fjx3,tx);
1843 fjy3 = _mm256_add_pd(fjy3,ty);
1844 fjz3 = _mm256_add_pd(fjz3,tz);
1848 /**************************
1849 * CALCULATE INTERACTIONS *
1850 **************************/
1852 if (gmx_mm256_any_lt(rsq31,rcutoff2))
1855 /* REACTION-FIELD ELECTROSTATICS */
1856 felec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
1858 cutoff_mask = _mm256_cmp_pd(rsq31,rcutoff2,_CMP_LT_OQ);
1862 fscal = _mm256_and_pd(fscal,cutoff_mask);
1864 /* Calculate temporary vectorial force */
1865 tx = _mm256_mul_pd(fscal,dx31);
1866 ty = _mm256_mul_pd(fscal,dy31);
1867 tz = _mm256_mul_pd(fscal,dz31);
1869 /* Update vectorial force */
1870 fix3 = _mm256_add_pd(fix3,tx);
1871 fiy3 = _mm256_add_pd(fiy3,ty);
1872 fiz3 = _mm256_add_pd(fiz3,tz);
1874 fjx1 = _mm256_add_pd(fjx1,tx);
1875 fjy1 = _mm256_add_pd(fjy1,ty);
1876 fjz1 = _mm256_add_pd(fjz1,tz);
1880 /**************************
1881 * CALCULATE INTERACTIONS *
1882 **************************/
1884 if (gmx_mm256_any_lt(rsq32,rcutoff2))
1887 /* REACTION-FIELD ELECTROSTATICS */
1888 felec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
1890 cutoff_mask = _mm256_cmp_pd(rsq32,rcutoff2,_CMP_LT_OQ);
1894 fscal = _mm256_and_pd(fscal,cutoff_mask);
1896 /* Calculate temporary vectorial force */
1897 tx = _mm256_mul_pd(fscal,dx32);
1898 ty = _mm256_mul_pd(fscal,dy32);
1899 tz = _mm256_mul_pd(fscal,dz32);
1901 /* Update vectorial force */
1902 fix3 = _mm256_add_pd(fix3,tx);
1903 fiy3 = _mm256_add_pd(fiy3,ty);
1904 fiz3 = _mm256_add_pd(fiz3,tz);
1906 fjx2 = _mm256_add_pd(fjx2,tx);
1907 fjy2 = _mm256_add_pd(fjy2,ty);
1908 fjz2 = _mm256_add_pd(fjz2,tz);
1912 /**************************
1913 * CALCULATE INTERACTIONS *
1914 **************************/
1916 if (gmx_mm256_any_lt(rsq33,rcutoff2))
1919 /* REACTION-FIELD ELECTROSTATICS */
1920 felec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
1922 cutoff_mask = _mm256_cmp_pd(rsq33,rcutoff2,_CMP_LT_OQ);
1926 fscal = _mm256_and_pd(fscal,cutoff_mask);
1928 /* Calculate temporary vectorial force */
1929 tx = _mm256_mul_pd(fscal,dx33);
1930 ty = _mm256_mul_pd(fscal,dy33);
1931 tz = _mm256_mul_pd(fscal,dz33);
1933 /* Update vectorial force */
1934 fix3 = _mm256_add_pd(fix3,tx);
1935 fiy3 = _mm256_add_pd(fiy3,ty);
1936 fiz3 = _mm256_add_pd(fiz3,tz);
1938 fjx3 = _mm256_add_pd(fjx3,tx);
1939 fjy3 = _mm256_add_pd(fjy3,ty);
1940 fjz3 = _mm256_add_pd(fjz3,tz);
1944 fjptrA = f+j_coord_offsetA;
1945 fjptrB = f+j_coord_offsetB;
1946 fjptrC = f+j_coord_offsetC;
1947 fjptrD = f+j_coord_offsetD;
1949 gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1950 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1951 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1953 /* Inner loop uses 324 flops */
1956 if(jidx<j_index_end)
1959 /* Get j neighbor index, and coordinate index */
1960 jnrlistA = jjnr[jidx];
1961 jnrlistB = jjnr[jidx+1];
1962 jnrlistC = jjnr[jidx+2];
1963 jnrlistD = jjnr[jidx+3];
1964 /* Sign of each element will be negative for non-real atoms.
1965 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1966 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1968 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1970 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1971 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1972 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1974 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1975 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1976 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1977 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1978 j_coord_offsetA = DIM*jnrA;
1979 j_coord_offsetB = DIM*jnrB;
1980 j_coord_offsetC = DIM*jnrC;
1981 j_coord_offsetD = DIM*jnrD;
1983 /* load j atom coordinates */
1984 gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1985 x+j_coord_offsetC,x+j_coord_offsetD,
1986 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1987 &jy2,&jz2,&jx3,&jy3,&jz3);
1989 /* Calculate displacement vector */
1990 dx00 = _mm256_sub_pd(ix0,jx0);
1991 dy00 = _mm256_sub_pd(iy0,jy0);
1992 dz00 = _mm256_sub_pd(iz0,jz0);
1993 dx11 = _mm256_sub_pd(ix1,jx1);
1994 dy11 = _mm256_sub_pd(iy1,jy1);
1995 dz11 = _mm256_sub_pd(iz1,jz1);
1996 dx12 = _mm256_sub_pd(ix1,jx2);
1997 dy12 = _mm256_sub_pd(iy1,jy2);
1998 dz12 = _mm256_sub_pd(iz1,jz2);
1999 dx13 = _mm256_sub_pd(ix1,jx3);
2000 dy13 = _mm256_sub_pd(iy1,jy3);
2001 dz13 = _mm256_sub_pd(iz1,jz3);
2002 dx21 = _mm256_sub_pd(ix2,jx1);
2003 dy21 = _mm256_sub_pd(iy2,jy1);
2004 dz21 = _mm256_sub_pd(iz2,jz1);
2005 dx22 = _mm256_sub_pd(ix2,jx2);
2006 dy22 = _mm256_sub_pd(iy2,jy2);
2007 dz22 = _mm256_sub_pd(iz2,jz2);
2008 dx23 = _mm256_sub_pd(ix2,jx3);
2009 dy23 = _mm256_sub_pd(iy2,jy3);
2010 dz23 = _mm256_sub_pd(iz2,jz3);
2011 dx31 = _mm256_sub_pd(ix3,jx1);
2012 dy31 = _mm256_sub_pd(iy3,jy1);
2013 dz31 = _mm256_sub_pd(iz3,jz1);
2014 dx32 = _mm256_sub_pd(ix3,jx2);
2015 dy32 = _mm256_sub_pd(iy3,jy2);
2016 dz32 = _mm256_sub_pd(iz3,jz2);
2017 dx33 = _mm256_sub_pd(ix3,jx3);
2018 dy33 = _mm256_sub_pd(iy3,jy3);
2019 dz33 = _mm256_sub_pd(iz3,jz3);
2021 /* Calculate squared distance and things based on it */
2022 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
2023 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
2024 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
2025 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
2026 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
2027 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
2028 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
2029 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
2030 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
2031 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
2033 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
2034 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
2035 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
2036 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
2037 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
2038 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
2039 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
2040 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
2041 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
2042 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
2044 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
2045 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
2046 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
2047 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
2048 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
2049 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
2050 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
2051 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
2052 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
2054 fjx0 = _mm256_setzero_pd();
2055 fjy0 = _mm256_setzero_pd();
2056 fjz0 = _mm256_setzero_pd();
2057 fjx1 = _mm256_setzero_pd();
2058 fjy1 = _mm256_setzero_pd();
2059 fjz1 = _mm256_setzero_pd();
2060 fjx2 = _mm256_setzero_pd();
2061 fjy2 = _mm256_setzero_pd();
2062 fjz2 = _mm256_setzero_pd();
2063 fjx3 = _mm256_setzero_pd();
2064 fjy3 = _mm256_setzero_pd();
2065 fjz3 = _mm256_setzero_pd();
2067 /**************************
2068 * CALCULATE INTERACTIONS *
2069 **************************/
2071 if (gmx_mm256_any_lt(rsq00,rcutoff2))
2074 r00 = _mm256_mul_pd(rsq00,rinv00);
2075 r00 = _mm256_andnot_pd(dummy_mask,r00);
2077 /* Calculate table index by multiplying r with table scale and truncate to integer */
2078 rt = _mm256_mul_pd(r00,vftabscale);
2079 vfitab = _mm256_cvttpd_epi32(rt);
2080 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2081 vfitab = _mm_slli_epi32(vfitab,3);
2083 /* CUBIC SPLINE TABLE DISPERSION */
2084 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2085 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2086 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2087 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2088 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2089 Heps = _mm256_mul_pd(vfeps,H);
2090 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2091 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2092 fvdw6 = _mm256_mul_pd(c6_00,FF);
2094 /* CUBIC SPLINE TABLE REPULSION */
2095 vfitab = _mm_add_epi32(vfitab,ifour);
2096 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2097 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2098 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2099 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2100 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2101 Heps = _mm256_mul_pd(vfeps,H);
2102 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2103 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2104 fvdw12 = _mm256_mul_pd(c12_00,FF);
2105 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
2107 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
2111 fscal = _mm256_and_pd(fscal,cutoff_mask);
2113 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2115 /* Calculate temporary vectorial force */
2116 tx = _mm256_mul_pd(fscal,dx00);
2117 ty = _mm256_mul_pd(fscal,dy00);
2118 tz = _mm256_mul_pd(fscal,dz00);
2120 /* Update vectorial force */
2121 fix0 = _mm256_add_pd(fix0,tx);
2122 fiy0 = _mm256_add_pd(fiy0,ty);
2123 fiz0 = _mm256_add_pd(fiz0,tz);
2125 fjx0 = _mm256_add_pd(fjx0,tx);
2126 fjy0 = _mm256_add_pd(fjy0,ty);
2127 fjz0 = _mm256_add_pd(fjz0,tz);
2131 /**************************
2132 * CALCULATE INTERACTIONS *
2133 **************************/
2135 if (gmx_mm256_any_lt(rsq11,rcutoff2))
2138 /* REACTION-FIELD ELECTROSTATICS */
2139 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
2141 cutoff_mask = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
2145 fscal = _mm256_and_pd(fscal,cutoff_mask);
2147 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2149 /* Calculate temporary vectorial force */
2150 tx = _mm256_mul_pd(fscal,dx11);
2151 ty = _mm256_mul_pd(fscal,dy11);
2152 tz = _mm256_mul_pd(fscal,dz11);
2154 /* Update vectorial force */
2155 fix1 = _mm256_add_pd(fix1,tx);
2156 fiy1 = _mm256_add_pd(fiy1,ty);
2157 fiz1 = _mm256_add_pd(fiz1,tz);
2159 fjx1 = _mm256_add_pd(fjx1,tx);
2160 fjy1 = _mm256_add_pd(fjy1,ty);
2161 fjz1 = _mm256_add_pd(fjz1,tz);
2165 /**************************
2166 * CALCULATE INTERACTIONS *
2167 **************************/
2169 if (gmx_mm256_any_lt(rsq12,rcutoff2))
2172 /* REACTION-FIELD ELECTROSTATICS */
2173 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
2175 cutoff_mask = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
2179 fscal = _mm256_and_pd(fscal,cutoff_mask);
2181 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2183 /* Calculate temporary vectorial force */
2184 tx = _mm256_mul_pd(fscal,dx12);
2185 ty = _mm256_mul_pd(fscal,dy12);
2186 tz = _mm256_mul_pd(fscal,dz12);
2188 /* Update vectorial force */
2189 fix1 = _mm256_add_pd(fix1,tx);
2190 fiy1 = _mm256_add_pd(fiy1,ty);
2191 fiz1 = _mm256_add_pd(fiz1,tz);
2193 fjx2 = _mm256_add_pd(fjx2,tx);
2194 fjy2 = _mm256_add_pd(fjy2,ty);
2195 fjz2 = _mm256_add_pd(fjz2,tz);
2199 /**************************
2200 * CALCULATE INTERACTIONS *
2201 **************************/
2203 if (gmx_mm256_any_lt(rsq13,rcutoff2))
2206 /* REACTION-FIELD ELECTROSTATICS */
2207 felec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
2209 cutoff_mask = _mm256_cmp_pd(rsq13,rcutoff2,_CMP_LT_OQ);
2213 fscal = _mm256_and_pd(fscal,cutoff_mask);
2215 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2217 /* Calculate temporary vectorial force */
2218 tx = _mm256_mul_pd(fscal,dx13);
2219 ty = _mm256_mul_pd(fscal,dy13);
2220 tz = _mm256_mul_pd(fscal,dz13);
2222 /* Update vectorial force */
2223 fix1 = _mm256_add_pd(fix1,tx);
2224 fiy1 = _mm256_add_pd(fiy1,ty);
2225 fiz1 = _mm256_add_pd(fiz1,tz);
2227 fjx3 = _mm256_add_pd(fjx3,tx);
2228 fjy3 = _mm256_add_pd(fjy3,ty);
2229 fjz3 = _mm256_add_pd(fjz3,tz);
2233 /**************************
2234 * CALCULATE INTERACTIONS *
2235 **************************/
2237 if (gmx_mm256_any_lt(rsq21,rcutoff2))
2240 /* REACTION-FIELD ELECTROSTATICS */
2241 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
2243 cutoff_mask = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
2247 fscal = _mm256_and_pd(fscal,cutoff_mask);
2249 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2251 /* Calculate temporary vectorial force */
2252 tx = _mm256_mul_pd(fscal,dx21);
2253 ty = _mm256_mul_pd(fscal,dy21);
2254 tz = _mm256_mul_pd(fscal,dz21);
2256 /* Update vectorial force */
2257 fix2 = _mm256_add_pd(fix2,tx);
2258 fiy2 = _mm256_add_pd(fiy2,ty);
2259 fiz2 = _mm256_add_pd(fiz2,tz);
2261 fjx1 = _mm256_add_pd(fjx1,tx);
2262 fjy1 = _mm256_add_pd(fjy1,ty);
2263 fjz1 = _mm256_add_pd(fjz1,tz);
2267 /**************************
2268 * CALCULATE INTERACTIONS *
2269 **************************/
2271 if (gmx_mm256_any_lt(rsq22,rcutoff2))
2274 /* REACTION-FIELD ELECTROSTATICS */
2275 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
2277 cutoff_mask = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
2281 fscal = _mm256_and_pd(fscal,cutoff_mask);
2283 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2285 /* Calculate temporary vectorial force */
2286 tx = _mm256_mul_pd(fscal,dx22);
2287 ty = _mm256_mul_pd(fscal,dy22);
2288 tz = _mm256_mul_pd(fscal,dz22);
2290 /* Update vectorial force */
2291 fix2 = _mm256_add_pd(fix2,tx);
2292 fiy2 = _mm256_add_pd(fiy2,ty);
2293 fiz2 = _mm256_add_pd(fiz2,tz);
2295 fjx2 = _mm256_add_pd(fjx2,tx);
2296 fjy2 = _mm256_add_pd(fjy2,ty);
2297 fjz2 = _mm256_add_pd(fjz2,tz);
2301 /**************************
2302 * CALCULATE INTERACTIONS *
2303 **************************/
2305 if (gmx_mm256_any_lt(rsq23,rcutoff2))
2308 /* REACTION-FIELD ELECTROSTATICS */
2309 felec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
2311 cutoff_mask = _mm256_cmp_pd(rsq23,rcutoff2,_CMP_LT_OQ);
2315 fscal = _mm256_and_pd(fscal,cutoff_mask);
2317 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2319 /* Calculate temporary vectorial force */
2320 tx = _mm256_mul_pd(fscal,dx23);
2321 ty = _mm256_mul_pd(fscal,dy23);
2322 tz = _mm256_mul_pd(fscal,dz23);
2324 /* Update vectorial force */
2325 fix2 = _mm256_add_pd(fix2,tx);
2326 fiy2 = _mm256_add_pd(fiy2,ty);
2327 fiz2 = _mm256_add_pd(fiz2,tz);
2329 fjx3 = _mm256_add_pd(fjx3,tx);
2330 fjy3 = _mm256_add_pd(fjy3,ty);
2331 fjz3 = _mm256_add_pd(fjz3,tz);
2335 /**************************
2336 * CALCULATE INTERACTIONS *
2337 **************************/
2339 if (gmx_mm256_any_lt(rsq31,rcutoff2))
2342 /* REACTION-FIELD ELECTROSTATICS */
2343 felec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
2345 cutoff_mask = _mm256_cmp_pd(rsq31,rcutoff2,_CMP_LT_OQ);
2349 fscal = _mm256_and_pd(fscal,cutoff_mask);
2351 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2353 /* Calculate temporary vectorial force */
2354 tx = _mm256_mul_pd(fscal,dx31);
2355 ty = _mm256_mul_pd(fscal,dy31);
2356 tz = _mm256_mul_pd(fscal,dz31);
2358 /* Update vectorial force */
2359 fix3 = _mm256_add_pd(fix3,tx);
2360 fiy3 = _mm256_add_pd(fiy3,ty);
2361 fiz3 = _mm256_add_pd(fiz3,tz);
2363 fjx1 = _mm256_add_pd(fjx1,tx);
2364 fjy1 = _mm256_add_pd(fjy1,ty);
2365 fjz1 = _mm256_add_pd(fjz1,tz);
2369 /**************************
2370 * CALCULATE INTERACTIONS *
2371 **************************/
2373 if (gmx_mm256_any_lt(rsq32,rcutoff2))
2376 /* REACTION-FIELD ELECTROSTATICS */
2377 felec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
2379 cutoff_mask = _mm256_cmp_pd(rsq32,rcutoff2,_CMP_LT_OQ);
2383 fscal = _mm256_and_pd(fscal,cutoff_mask);
2385 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2387 /* Calculate temporary vectorial force */
2388 tx = _mm256_mul_pd(fscal,dx32);
2389 ty = _mm256_mul_pd(fscal,dy32);
2390 tz = _mm256_mul_pd(fscal,dz32);
2392 /* Update vectorial force */
2393 fix3 = _mm256_add_pd(fix3,tx);
2394 fiy3 = _mm256_add_pd(fiy3,ty);
2395 fiz3 = _mm256_add_pd(fiz3,tz);
2397 fjx2 = _mm256_add_pd(fjx2,tx);
2398 fjy2 = _mm256_add_pd(fjy2,ty);
2399 fjz2 = _mm256_add_pd(fjz2,tz);
2403 /**************************
2404 * CALCULATE INTERACTIONS *
2405 **************************/
2407 if (gmx_mm256_any_lt(rsq33,rcutoff2))
2410 /* REACTION-FIELD ELECTROSTATICS */
2411 felec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
2413 cutoff_mask = _mm256_cmp_pd(rsq33,rcutoff2,_CMP_LT_OQ);
2417 fscal = _mm256_and_pd(fscal,cutoff_mask);
2419 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2421 /* Calculate temporary vectorial force */
2422 tx = _mm256_mul_pd(fscal,dx33);
2423 ty = _mm256_mul_pd(fscal,dy33);
2424 tz = _mm256_mul_pd(fscal,dz33);
2426 /* Update vectorial force */
2427 fix3 = _mm256_add_pd(fix3,tx);
2428 fiy3 = _mm256_add_pd(fiy3,ty);
2429 fiz3 = _mm256_add_pd(fiz3,tz);
2431 fjx3 = _mm256_add_pd(fjx3,tx);
2432 fjy3 = _mm256_add_pd(fjy3,ty);
2433 fjz3 = _mm256_add_pd(fjz3,tz);
2437 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2438 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2439 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2440 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2442 gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
2443 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2444 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2446 /* Inner loop uses 325 flops */
2449 /* End of innermost loop */
2451 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2452 f+i_coord_offset,fshift+i_shift_offset);
2454 /* Increment number of inner iterations */
2455 inneriter += j_index_end - j_index_start;
2457 /* Outer loop uses 24 flops */
2460 /* Increment number of outer iterations */
2463 /* Update outer/inner flops */
2465 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*325);