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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_ElecCSTab_VdwLJ_GeomW4W4_VF_avx_256_double
54 * Electrostatics interaction: CubicSplineTable
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCSTab_VdwLJ_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 nvdwtype = fr->ntype;
144 vdwtype = mdatoms->typeA;
146 vftab = kernel_data->table_elec->data;
147 vftabscale = _mm256_set1_pd(kernel_data->table_elec->scale);
149 /* Setup water-specific parameters */
150 inr = nlist->iinr[0];
151 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
152 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
153 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
154 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
156 jq1 = _mm256_set1_pd(charge[inr+1]);
157 jq2 = _mm256_set1_pd(charge[inr+2]);
158 jq3 = _mm256_set1_pd(charge[inr+3]);
159 vdwjidx0A = 2*vdwtype[inr+0];
160 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
161 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
162 qq11 = _mm256_mul_pd(iq1,jq1);
163 qq12 = _mm256_mul_pd(iq1,jq2);
164 qq13 = _mm256_mul_pd(iq1,jq3);
165 qq21 = _mm256_mul_pd(iq2,jq1);
166 qq22 = _mm256_mul_pd(iq2,jq2);
167 qq23 = _mm256_mul_pd(iq2,jq3);
168 qq31 = _mm256_mul_pd(iq3,jq1);
169 qq32 = _mm256_mul_pd(iq3,jq2);
170 qq33 = _mm256_mul_pd(iq3,jq3);
172 /* Avoid stupid compiler warnings */
173 jnrA = jnrB = jnrC = jnrD = 0;
182 for(iidx=0;iidx<4*DIM;iidx++)
187 /* Start outer loop over neighborlists */
188 for(iidx=0; iidx<nri; iidx++)
190 /* Load shift vector for this list */
191 i_shift_offset = DIM*shiftidx[iidx];
193 /* Load limits for loop over neighbors */
194 j_index_start = jindex[iidx];
195 j_index_end = jindex[iidx+1];
197 /* Get outer coordinate index */
199 i_coord_offset = DIM*inr;
201 /* Load i particle coords and add shift vector */
202 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
203 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
205 fix0 = _mm256_setzero_pd();
206 fiy0 = _mm256_setzero_pd();
207 fiz0 = _mm256_setzero_pd();
208 fix1 = _mm256_setzero_pd();
209 fiy1 = _mm256_setzero_pd();
210 fiz1 = _mm256_setzero_pd();
211 fix2 = _mm256_setzero_pd();
212 fiy2 = _mm256_setzero_pd();
213 fiz2 = _mm256_setzero_pd();
214 fix3 = _mm256_setzero_pd();
215 fiy3 = _mm256_setzero_pd();
216 fiz3 = _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_4rvec_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,
240 &jy2,&jz2,&jx3,&jy3,&jz3);
242 /* Calculate displacement vector */
243 dx00 = _mm256_sub_pd(ix0,jx0);
244 dy00 = _mm256_sub_pd(iy0,jy0);
245 dz00 = _mm256_sub_pd(iz0,jz0);
246 dx11 = _mm256_sub_pd(ix1,jx1);
247 dy11 = _mm256_sub_pd(iy1,jy1);
248 dz11 = _mm256_sub_pd(iz1,jz1);
249 dx12 = _mm256_sub_pd(ix1,jx2);
250 dy12 = _mm256_sub_pd(iy1,jy2);
251 dz12 = _mm256_sub_pd(iz1,jz2);
252 dx13 = _mm256_sub_pd(ix1,jx3);
253 dy13 = _mm256_sub_pd(iy1,jy3);
254 dz13 = _mm256_sub_pd(iz1,jz3);
255 dx21 = _mm256_sub_pd(ix2,jx1);
256 dy21 = _mm256_sub_pd(iy2,jy1);
257 dz21 = _mm256_sub_pd(iz2,jz1);
258 dx22 = _mm256_sub_pd(ix2,jx2);
259 dy22 = _mm256_sub_pd(iy2,jy2);
260 dz22 = _mm256_sub_pd(iz2,jz2);
261 dx23 = _mm256_sub_pd(ix2,jx3);
262 dy23 = _mm256_sub_pd(iy2,jy3);
263 dz23 = _mm256_sub_pd(iz2,jz3);
264 dx31 = _mm256_sub_pd(ix3,jx1);
265 dy31 = _mm256_sub_pd(iy3,jy1);
266 dz31 = _mm256_sub_pd(iz3,jz1);
267 dx32 = _mm256_sub_pd(ix3,jx2);
268 dy32 = _mm256_sub_pd(iy3,jy2);
269 dz32 = _mm256_sub_pd(iz3,jz2);
270 dx33 = _mm256_sub_pd(ix3,jx3);
271 dy33 = _mm256_sub_pd(iy3,jy3);
272 dz33 = _mm256_sub_pd(iz3,jz3);
274 /* Calculate squared distance and things based on it */
275 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
276 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
277 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
278 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
279 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
280 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
281 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
282 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
283 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
284 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
286 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
287 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
288 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
289 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
290 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
291 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
292 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
293 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
294 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
296 rinvsq00 = gmx_mm256_inv_pd(rsq00);
298 fjx0 = _mm256_setzero_pd();
299 fjy0 = _mm256_setzero_pd();
300 fjz0 = _mm256_setzero_pd();
301 fjx1 = _mm256_setzero_pd();
302 fjy1 = _mm256_setzero_pd();
303 fjz1 = _mm256_setzero_pd();
304 fjx2 = _mm256_setzero_pd();
305 fjy2 = _mm256_setzero_pd();
306 fjz2 = _mm256_setzero_pd();
307 fjx3 = _mm256_setzero_pd();
308 fjy3 = _mm256_setzero_pd();
309 fjz3 = _mm256_setzero_pd();
311 /**************************
312 * CALCULATE INTERACTIONS *
313 **************************/
315 /* LENNARD-JONES DISPERSION/REPULSION */
317 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
318 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
319 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
320 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
321 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
323 /* Update potential sum for this i atom from the interaction with this j atom. */
324 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
328 /* Calculate temporary vectorial force */
329 tx = _mm256_mul_pd(fscal,dx00);
330 ty = _mm256_mul_pd(fscal,dy00);
331 tz = _mm256_mul_pd(fscal,dz00);
333 /* Update vectorial force */
334 fix0 = _mm256_add_pd(fix0,tx);
335 fiy0 = _mm256_add_pd(fiy0,ty);
336 fiz0 = _mm256_add_pd(fiz0,tz);
338 fjx0 = _mm256_add_pd(fjx0,tx);
339 fjy0 = _mm256_add_pd(fjy0,ty);
340 fjz0 = _mm256_add_pd(fjz0,tz);
342 /**************************
343 * CALCULATE INTERACTIONS *
344 **************************/
346 r11 = _mm256_mul_pd(rsq11,rinv11);
348 /* Calculate table index by multiplying r with table scale and truncate to integer */
349 rt = _mm256_mul_pd(r11,vftabscale);
350 vfitab = _mm256_cvttpd_epi32(rt);
351 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
352 vfitab = _mm_slli_epi32(vfitab,2);
354 /* CUBIC SPLINE TABLE ELECTROSTATICS */
355 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
356 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
357 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
358 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
359 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
360 Heps = _mm256_mul_pd(vfeps,H);
361 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
362 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
363 velec = _mm256_mul_pd(qq11,VV);
364 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
365 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq11,FF),_mm256_mul_pd(vftabscale,rinv11)));
367 /* Update potential sum for this i atom from the interaction with this j atom. */
368 velecsum = _mm256_add_pd(velecsum,velec);
372 /* Calculate temporary vectorial force */
373 tx = _mm256_mul_pd(fscal,dx11);
374 ty = _mm256_mul_pd(fscal,dy11);
375 tz = _mm256_mul_pd(fscal,dz11);
377 /* Update vectorial force */
378 fix1 = _mm256_add_pd(fix1,tx);
379 fiy1 = _mm256_add_pd(fiy1,ty);
380 fiz1 = _mm256_add_pd(fiz1,tz);
382 fjx1 = _mm256_add_pd(fjx1,tx);
383 fjy1 = _mm256_add_pd(fjy1,ty);
384 fjz1 = _mm256_add_pd(fjz1,tz);
386 /**************************
387 * CALCULATE INTERACTIONS *
388 **************************/
390 r12 = _mm256_mul_pd(rsq12,rinv12);
392 /* Calculate table index by multiplying r with table scale and truncate to integer */
393 rt = _mm256_mul_pd(r12,vftabscale);
394 vfitab = _mm256_cvttpd_epi32(rt);
395 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
396 vfitab = _mm_slli_epi32(vfitab,2);
398 /* CUBIC SPLINE TABLE ELECTROSTATICS */
399 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
400 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
401 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
402 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
403 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
404 Heps = _mm256_mul_pd(vfeps,H);
405 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
406 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
407 velec = _mm256_mul_pd(qq12,VV);
408 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
409 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq12,FF),_mm256_mul_pd(vftabscale,rinv12)));
411 /* Update potential sum for this i atom from the interaction with this j atom. */
412 velecsum = _mm256_add_pd(velecsum,velec);
416 /* Calculate temporary vectorial force */
417 tx = _mm256_mul_pd(fscal,dx12);
418 ty = _mm256_mul_pd(fscal,dy12);
419 tz = _mm256_mul_pd(fscal,dz12);
421 /* Update vectorial force */
422 fix1 = _mm256_add_pd(fix1,tx);
423 fiy1 = _mm256_add_pd(fiy1,ty);
424 fiz1 = _mm256_add_pd(fiz1,tz);
426 fjx2 = _mm256_add_pd(fjx2,tx);
427 fjy2 = _mm256_add_pd(fjy2,ty);
428 fjz2 = _mm256_add_pd(fjz2,tz);
430 /**************************
431 * CALCULATE INTERACTIONS *
432 **************************/
434 r13 = _mm256_mul_pd(rsq13,rinv13);
436 /* Calculate table index by multiplying r with table scale and truncate to integer */
437 rt = _mm256_mul_pd(r13,vftabscale);
438 vfitab = _mm256_cvttpd_epi32(rt);
439 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
440 vfitab = _mm_slli_epi32(vfitab,2);
442 /* CUBIC SPLINE TABLE ELECTROSTATICS */
443 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
444 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
445 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
446 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
447 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
448 Heps = _mm256_mul_pd(vfeps,H);
449 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
450 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
451 velec = _mm256_mul_pd(qq13,VV);
452 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
453 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq13,FF),_mm256_mul_pd(vftabscale,rinv13)));
455 /* Update potential sum for this i atom from the interaction with this j atom. */
456 velecsum = _mm256_add_pd(velecsum,velec);
460 /* Calculate temporary vectorial force */
461 tx = _mm256_mul_pd(fscal,dx13);
462 ty = _mm256_mul_pd(fscal,dy13);
463 tz = _mm256_mul_pd(fscal,dz13);
465 /* Update vectorial force */
466 fix1 = _mm256_add_pd(fix1,tx);
467 fiy1 = _mm256_add_pd(fiy1,ty);
468 fiz1 = _mm256_add_pd(fiz1,tz);
470 fjx3 = _mm256_add_pd(fjx3,tx);
471 fjy3 = _mm256_add_pd(fjy3,ty);
472 fjz3 = _mm256_add_pd(fjz3,tz);
474 /**************************
475 * CALCULATE INTERACTIONS *
476 **************************/
478 r21 = _mm256_mul_pd(rsq21,rinv21);
480 /* Calculate table index by multiplying r with table scale and truncate to integer */
481 rt = _mm256_mul_pd(r21,vftabscale);
482 vfitab = _mm256_cvttpd_epi32(rt);
483 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
484 vfitab = _mm_slli_epi32(vfitab,2);
486 /* CUBIC SPLINE TABLE ELECTROSTATICS */
487 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
488 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
489 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
490 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
491 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
492 Heps = _mm256_mul_pd(vfeps,H);
493 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
494 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
495 velec = _mm256_mul_pd(qq21,VV);
496 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
497 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq21,FF),_mm256_mul_pd(vftabscale,rinv21)));
499 /* Update potential sum for this i atom from the interaction with this j atom. */
500 velecsum = _mm256_add_pd(velecsum,velec);
504 /* Calculate temporary vectorial force */
505 tx = _mm256_mul_pd(fscal,dx21);
506 ty = _mm256_mul_pd(fscal,dy21);
507 tz = _mm256_mul_pd(fscal,dz21);
509 /* Update vectorial force */
510 fix2 = _mm256_add_pd(fix2,tx);
511 fiy2 = _mm256_add_pd(fiy2,ty);
512 fiz2 = _mm256_add_pd(fiz2,tz);
514 fjx1 = _mm256_add_pd(fjx1,tx);
515 fjy1 = _mm256_add_pd(fjy1,ty);
516 fjz1 = _mm256_add_pd(fjz1,tz);
518 /**************************
519 * CALCULATE INTERACTIONS *
520 **************************/
522 r22 = _mm256_mul_pd(rsq22,rinv22);
524 /* Calculate table index by multiplying r with table scale and truncate to integer */
525 rt = _mm256_mul_pd(r22,vftabscale);
526 vfitab = _mm256_cvttpd_epi32(rt);
527 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
528 vfitab = _mm_slli_epi32(vfitab,2);
530 /* CUBIC SPLINE TABLE ELECTROSTATICS */
531 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
532 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
533 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
534 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
535 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
536 Heps = _mm256_mul_pd(vfeps,H);
537 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
538 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
539 velec = _mm256_mul_pd(qq22,VV);
540 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
541 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq22,FF),_mm256_mul_pd(vftabscale,rinv22)));
543 /* Update potential sum for this i atom from the interaction with this j atom. */
544 velecsum = _mm256_add_pd(velecsum,velec);
548 /* Calculate temporary vectorial force */
549 tx = _mm256_mul_pd(fscal,dx22);
550 ty = _mm256_mul_pd(fscal,dy22);
551 tz = _mm256_mul_pd(fscal,dz22);
553 /* Update vectorial force */
554 fix2 = _mm256_add_pd(fix2,tx);
555 fiy2 = _mm256_add_pd(fiy2,ty);
556 fiz2 = _mm256_add_pd(fiz2,tz);
558 fjx2 = _mm256_add_pd(fjx2,tx);
559 fjy2 = _mm256_add_pd(fjy2,ty);
560 fjz2 = _mm256_add_pd(fjz2,tz);
562 /**************************
563 * CALCULATE INTERACTIONS *
564 **************************/
566 r23 = _mm256_mul_pd(rsq23,rinv23);
568 /* Calculate table index by multiplying r with table scale and truncate to integer */
569 rt = _mm256_mul_pd(r23,vftabscale);
570 vfitab = _mm256_cvttpd_epi32(rt);
571 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
572 vfitab = _mm_slli_epi32(vfitab,2);
574 /* CUBIC SPLINE TABLE ELECTROSTATICS */
575 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
576 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
577 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
578 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
579 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
580 Heps = _mm256_mul_pd(vfeps,H);
581 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
582 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
583 velec = _mm256_mul_pd(qq23,VV);
584 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
585 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq23,FF),_mm256_mul_pd(vftabscale,rinv23)));
587 /* Update potential sum for this i atom from the interaction with this j atom. */
588 velecsum = _mm256_add_pd(velecsum,velec);
592 /* Calculate temporary vectorial force */
593 tx = _mm256_mul_pd(fscal,dx23);
594 ty = _mm256_mul_pd(fscal,dy23);
595 tz = _mm256_mul_pd(fscal,dz23);
597 /* Update vectorial force */
598 fix2 = _mm256_add_pd(fix2,tx);
599 fiy2 = _mm256_add_pd(fiy2,ty);
600 fiz2 = _mm256_add_pd(fiz2,tz);
602 fjx3 = _mm256_add_pd(fjx3,tx);
603 fjy3 = _mm256_add_pd(fjy3,ty);
604 fjz3 = _mm256_add_pd(fjz3,tz);
606 /**************************
607 * CALCULATE INTERACTIONS *
608 **************************/
610 r31 = _mm256_mul_pd(rsq31,rinv31);
612 /* Calculate table index by multiplying r with table scale and truncate to integer */
613 rt = _mm256_mul_pd(r31,vftabscale);
614 vfitab = _mm256_cvttpd_epi32(rt);
615 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
616 vfitab = _mm_slli_epi32(vfitab,2);
618 /* CUBIC SPLINE TABLE ELECTROSTATICS */
619 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
620 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
621 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
622 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
623 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
624 Heps = _mm256_mul_pd(vfeps,H);
625 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
626 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
627 velec = _mm256_mul_pd(qq31,VV);
628 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
629 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq31,FF),_mm256_mul_pd(vftabscale,rinv31)));
631 /* Update potential sum for this i atom from the interaction with this j atom. */
632 velecsum = _mm256_add_pd(velecsum,velec);
636 /* Calculate temporary vectorial force */
637 tx = _mm256_mul_pd(fscal,dx31);
638 ty = _mm256_mul_pd(fscal,dy31);
639 tz = _mm256_mul_pd(fscal,dz31);
641 /* Update vectorial force */
642 fix3 = _mm256_add_pd(fix3,tx);
643 fiy3 = _mm256_add_pd(fiy3,ty);
644 fiz3 = _mm256_add_pd(fiz3,tz);
646 fjx1 = _mm256_add_pd(fjx1,tx);
647 fjy1 = _mm256_add_pd(fjy1,ty);
648 fjz1 = _mm256_add_pd(fjz1,tz);
650 /**************************
651 * CALCULATE INTERACTIONS *
652 **************************/
654 r32 = _mm256_mul_pd(rsq32,rinv32);
656 /* Calculate table index by multiplying r with table scale and truncate to integer */
657 rt = _mm256_mul_pd(r32,vftabscale);
658 vfitab = _mm256_cvttpd_epi32(rt);
659 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
660 vfitab = _mm_slli_epi32(vfitab,2);
662 /* CUBIC SPLINE TABLE ELECTROSTATICS */
663 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
664 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
665 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
666 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
667 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
668 Heps = _mm256_mul_pd(vfeps,H);
669 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
670 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
671 velec = _mm256_mul_pd(qq32,VV);
672 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
673 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq32,FF),_mm256_mul_pd(vftabscale,rinv32)));
675 /* Update potential sum for this i atom from the interaction with this j atom. */
676 velecsum = _mm256_add_pd(velecsum,velec);
680 /* Calculate temporary vectorial force */
681 tx = _mm256_mul_pd(fscal,dx32);
682 ty = _mm256_mul_pd(fscal,dy32);
683 tz = _mm256_mul_pd(fscal,dz32);
685 /* Update vectorial force */
686 fix3 = _mm256_add_pd(fix3,tx);
687 fiy3 = _mm256_add_pd(fiy3,ty);
688 fiz3 = _mm256_add_pd(fiz3,tz);
690 fjx2 = _mm256_add_pd(fjx2,tx);
691 fjy2 = _mm256_add_pd(fjy2,ty);
692 fjz2 = _mm256_add_pd(fjz2,tz);
694 /**************************
695 * CALCULATE INTERACTIONS *
696 **************************/
698 r33 = _mm256_mul_pd(rsq33,rinv33);
700 /* Calculate table index by multiplying r with table scale and truncate to integer */
701 rt = _mm256_mul_pd(r33,vftabscale);
702 vfitab = _mm256_cvttpd_epi32(rt);
703 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
704 vfitab = _mm_slli_epi32(vfitab,2);
706 /* CUBIC SPLINE TABLE ELECTROSTATICS */
707 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
708 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
709 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
710 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
711 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
712 Heps = _mm256_mul_pd(vfeps,H);
713 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
714 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
715 velec = _mm256_mul_pd(qq33,VV);
716 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
717 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq33,FF),_mm256_mul_pd(vftabscale,rinv33)));
719 /* Update potential sum for this i atom from the interaction with this j atom. */
720 velecsum = _mm256_add_pd(velecsum,velec);
724 /* Calculate temporary vectorial force */
725 tx = _mm256_mul_pd(fscal,dx33);
726 ty = _mm256_mul_pd(fscal,dy33);
727 tz = _mm256_mul_pd(fscal,dz33);
729 /* Update vectorial force */
730 fix3 = _mm256_add_pd(fix3,tx);
731 fiy3 = _mm256_add_pd(fiy3,ty);
732 fiz3 = _mm256_add_pd(fiz3,tz);
734 fjx3 = _mm256_add_pd(fjx3,tx);
735 fjy3 = _mm256_add_pd(fjy3,ty);
736 fjz3 = _mm256_add_pd(fjz3,tz);
738 fjptrA = f+j_coord_offsetA;
739 fjptrB = f+j_coord_offsetB;
740 fjptrC = f+j_coord_offsetC;
741 fjptrD = f+j_coord_offsetD;
743 gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
744 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
745 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
747 /* Inner loop uses 422 flops */
753 /* Get j neighbor index, and coordinate index */
754 jnrlistA = jjnr[jidx];
755 jnrlistB = jjnr[jidx+1];
756 jnrlistC = jjnr[jidx+2];
757 jnrlistD = jjnr[jidx+3];
758 /* Sign of each element will be negative for non-real atoms.
759 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
760 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
762 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
764 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
765 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
766 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
768 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
769 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
770 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
771 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
772 j_coord_offsetA = DIM*jnrA;
773 j_coord_offsetB = DIM*jnrB;
774 j_coord_offsetC = DIM*jnrC;
775 j_coord_offsetD = DIM*jnrD;
777 /* load j atom coordinates */
778 gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
779 x+j_coord_offsetC,x+j_coord_offsetD,
780 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
781 &jy2,&jz2,&jx3,&jy3,&jz3);
783 /* Calculate displacement vector */
784 dx00 = _mm256_sub_pd(ix0,jx0);
785 dy00 = _mm256_sub_pd(iy0,jy0);
786 dz00 = _mm256_sub_pd(iz0,jz0);
787 dx11 = _mm256_sub_pd(ix1,jx1);
788 dy11 = _mm256_sub_pd(iy1,jy1);
789 dz11 = _mm256_sub_pd(iz1,jz1);
790 dx12 = _mm256_sub_pd(ix1,jx2);
791 dy12 = _mm256_sub_pd(iy1,jy2);
792 dz12 = _mm256_sub_pd(iz1,jz2);
793 dx13 = _mm256_sub_pd(ix1,jx3);
794 dy13 = _mm256_sub_pd(iy1,jy3);
795 dz13 = _mm256_sub_pd(iz1,jz3);
796 dx21 = _mm256_sub_pd(ix2,jx1);
797 dy21 = _mm256_sub_pd(iy2,jy1);
798 dz21 = _mm256_sub_pd(iz2,jz1);
799 dx22 = _mm256_sub_pd(ix2,jx2);
800 dy22 = _mm256_sub_pd(iy2,jy2);
801 dz22 = _mm256_sub_pd(iz2,jz2);
802 dx23 = _mm256_sub_pd(ix2,jx3);
803 dy23 = _mm256_sub_pd(iy2,jy3);
804 dz23 = _mm256_sub_pd(iz2,jz3);
805 dx31 = _mm256_sub_pd(ix3,jx1);
806 dy31 = _mm256_sub_pd(iy3,jy1);
807 dz31 = _mm256_sub_pd(iz3,jz1);
808 dx32 = _mm256_sub_pd(ix3,jx2);
809 dy32 = _mm256_sub_pd(iy3,jy2);
810 dz32 = _mm256_sub_pd(iz3,jz2);
811 dx33 = _mm256_sub_pd(ix3,jx3);
812 dy33 = _mm256_sub_pd(iy3,jy3);
813 dz33 = _mm256_sub_pd(iz3,jz3);
815 /* Calculate squared distance and things based on it */
816 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
817 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
818 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
819 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
820 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
821 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
822 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
823 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
824 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
825 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
827 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
828 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
829 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
830 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
831 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
832 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
833 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
834 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
835 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
837 rinvsq00 = gmx_mm256_inv_pd(rsq00);
839 fjx0 = _mm256_setzero_pd();
840 fjy0 = _mm256_setzero_pd();
841 fjz0 = _mm256_setzero_pd();
842 fjx1 = _mm256_setzero_pd();
843 fjy1 = _mm256_setzero_pd();
844 fjz1 = _mm256_setzero_pd();
845 fjx2 = _mm256_setzero_pd();
846 fjy2 = _mm256_setzero_pd();
847 fjz2 = _mm256_setzero_pd();
848 fjx3 = _mm256_setzero_pd();
849 fjy3 = _mm256_setzero_pd();
850 fjz3 = _mm256_setzero_pd();
852 /**************************
853 * CALCULATE INTERACTIONS *
854 **************************/
856 /* LENNARD-JONES DISPERSION/REPULSION */
858 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
859 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
860 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
861 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
862 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
864 /* Update potential sum for this i atom from the interaction with this j atom. */
865 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
866 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
870 fscal = _mm256_andnot_pd(dummy_mask,fscal);
872 /* Calculate temporary vectorial force */
873 tx = _mm256_mul_pd(fscal,dx00);
874 ty = _mm256_mul_pd(fscal,dy00);
875 tz = _mm256_mul_pd(fscal,dz00);
877 /* Update vectorial force */
878 fix0 = _mm256_add_pd(fix0,tx);
879 fiy0 = _mm256_add_pd(fiy0,ty);
880 fiz0 = _mm256_add_pd(fiz0,tz);
882 fjx0 = _mm256_add_pd(fjx0,tx);
883 fjy0 = _mm256_add_pd(fjy0,ty);
884 fjz0 = _mm256_add_pd(fjz0,tz);
886 /**************************
887 * CALCULATE INTERACTIONS *
888 **************************/
890 r11 = _mm256_mul_pd(rsq11,rinv11);
891 r11 = _mm256_andnot_pd(dummy_mask,r11);
893 /* Calculate table index by multiplying r with table scale and truncate to integer */
894 rt = _mm256_mul_pd(r11,vftabscale);
895 vfitab = _mm256_cvttpd_epi32(rt);
896 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
897 vfitab = _mm_slli_epi32(vfitab,2);
899 /* CUBIC SPLINE TABLE ELECTROSTATICS */
900 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
901 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
902 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
903 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
904 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
905 Heps = _mm256_mul_pd(vfeps,H);
906 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
907 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
908 velec = _mm256_mul_pd(qq11,VV);
909 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
910 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq11,FF),_mm256_mul_pd(vftabscale,rinv11)));
912 /* Update potential sum for this i atom from the interaction with this j atom. */
913 velec = _mm256_andnot_pd(dummy_mask,velec);
914 velecsum = _mm256_add_pd(velecsum,velec);
918 fscal = _mm256_andnot_pd(dummy_mask,fscal);
920 /* Calculate temporary vectorial force */
921 tx = _mm256_mul_pd(fscal,dx11);
922 ty = _mm256_mul_pd(fscal,dy11);
923 tz = _mm256_mul_pd(fscal,dz11);
925 /* Update vectorial force */
926 fix1 = _mm256_add_pd(fix1,tx);
927 fiy1 = _mm256_add_pd(fiy1,ty);
928 fiz1 = _mm256_add_pd(fiz1,tz);
930 fjx1 = _mm256_add_pd(fjx1,tx);
931 fjy1 = _mm256_add_pd(fjy1,ty);
932 fjz1 = _mm256_add_pd(fjz1,tz);
934 /**************************
935 * CALCULATE INTERACTIONS *
936 **************************/
938 r12 = _mm256_mul_pd(rsq12,rinv12);
939 r12 = _mm256_andnot_pd(dummy_mask,r12);
941 /* Calculate table index by multiplying r with table scale and truncate to integer */
942 rt = _mm256_mul_pd(r12,vftabscale);
943 vfitab = _mm256_cvttpd_epi32(rt);
944 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
945 vfitab = _mm_slli_epi32(vfitab,2);
947 /* CUBIC SPLINE TABLE ELECTROSTATICS */
948 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
949 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
950 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
951 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
952 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
953 Heps = _mm256_mul_pd(vfeps,H);
954 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
955 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
956 velec = _mm256_mul_pd(qq12,VV);
957 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
958 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq12,FF),_mm256_mul_pd(vftabscale,rinv12)));
960 /* Update potential sum for this i atom from the interaction with this j atom. */
961 velec = _mm256_andnot_pd(dummy_mask,velec);
962 velecsum = _mm256_add_pd(velecsum,velec);
966 fscal = _mm256_andnot_pd(dummy_mask,fscal);
968 /* Calculate temporary vectorial force */
969 tx = _mm256_mul_pd(fscal,dx12);
970 ty = _mm256_mul_pd(fscal,dy12);
971 tz = _mm256_mul_pd(fscal,dz12);
973 /* Update vectorial force */
974 fix1 = _mm256_add_pd(fix1,tx);
975 fiy1 = _mm256_add_pd(fiy1,ty);
976 fiz1 = _mm256_add_pd(fiz1,tz);
978 fjx2 = _mm256_add_pd(fjx2,tx);
979 fjy2 = _mm256_add_pd(fjy2,ty);
980 fjz2 = _mm256_add_pd(fjz2,tz);
982 /**************************
983 * CALCULATE INTERACTIONS *
984 **************************/
986 r13 = _mm256_mul_pd(rsq13,rinv13);
987 r13 = _mm256_andnot_pd(dummy_mask,r13);
989 /* Calculate table index by multiplying r with table scale and truncate to integer */
990 rt = _mm256_mul_pd(r13,vftabscale);
991 vfitab = _mm256_cvttpd_epi32(rt);
992 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
993 vfitab = _mm_slli_epi32(vfitab,2);
995 /* CUBIC SPLINE TABLE ELECTROSTATICS */
996 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
997 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
998 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
999 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1000 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1001 Heps = _mm256_mul_pd(vfeps,H);
1002 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1003 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
1004 velec = _mm256_mul_pd(qq13,VV);
1005 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1006 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq13,FF),_mm256_mul_pd(vftabscale,rinv13)));
1008 /* Update potential sum for this i atom from the interaction with this j atom. */
1009 velec = _mm256_andnot_pd(dummy_mask,velec);
1010 velecsum = _mm256_add_pd(velecsum,velec);
1014 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1016 /* Calculate temporary vectorial force */
1017 tx = _mm256_mul_pd(fscal,dx13);
1018 ty = _mm256_mul_pd(fscal,dy13);
1019 tz = _mm256_mul_pd(fscal,dz13);
1021 /* Update vectorial force */
1022 fix1 = _mm256_add_pd(fix1,tx);
1023 fiy1 = _mm256_add_pd(fiy1,ty);
1024 fiz1 = _mm256_add_pd(fiz1,tz);
1026 fjx3 = _mm256_add_pd(fjx3,tx);
1027 fjy3 = _mm256_add_pd(fjy3,ty);
1028 fjz3 = _mm256_add_pd(fjz3,tz);
1030 /**************************
1031 * CALCULATE INTERACTIONS *
1032 **************************/
1034 r21 = _mm256_mul_pd(rsq21,rinv21);
1035 r21 = _mm256_andnot_pd(dummy_mask,r21);
1037 /* Calculate table index by multiplying r with table scale and truncate to integer */
1038 rt = _mm256_mul_pd(r21,vftabscale);
1039 vfitab = _mm256_cvttpd_epi32(rt);
1040 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1041 vfitab = _mm_slli_epi32(vfitab,2);
1043 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1044 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1045 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1046 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1047 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1048 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1049 Heps = _mm256_mul_pd(vfeps,H);
1050 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1051 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
1052 velec = _mm256_mul_pd(qq21,VV);
1053 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1054 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq21,FF),_mm256_mul_pd(vftabscale,rinv21)));
1056 /* Update potential sum for this i atom from the interaction with this j atom. */
1057 velec = _mm256_andnot_pd(dummy_mask,velec);
1058 velecsum = _mm256_add_pd(velecsum,velec);
1062 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1064 /* Calculate temporary vectorial force */
1065 tx = _mm256_mul_pd(fscal,dx21);
1066 ty = _mm256_mul_pd(fscal,dy21);
1067 tz = _mm256_mul_pd(fscal,dz21);
1069 /* Update vectorial force */
1070 fix2 = _mm256_add_pd(fix2,tx);
1071 fiy2 = _mm256_add_pd(fiy2,ty);
1072 fiz2 = _mm256_add_pd(fiz2,tz);
1074 fjx1 = _mm256_add_pd(fjx1,tx);
1075 fjy1 = _mm256_add_pd(fjy1,ty);
1076 fjz1 = _mm256_add_pd(fjz1,tz);
1078 /**************************
1079 * CALCULATE INTERACTIONS *
1080 **************************/
1082 r22 = _mm256_mul_pd(rsq22,rinv22);
1083 r22 = _mm256_andnot_pd(dummy_mask,r22);
1085 /* Calculate table index by multiplying r with table scale and truncate to integer */
1086 rt = _mm256_mul_pd(r22,vftabscale);
1087 vfitab = _mm256_cvttpd_epi32(rt);
1088 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1089 vfitab = _mm_slli_epi32(vfitab,2);
1091 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1092 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1093 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1094 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1095 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1096 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1097 Heps = _mm256_mul_pd(vfeps,H);
1098 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1099 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
1100 velec = _mm256_mul_pd(qq22,VV);
1101 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1102 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq22,FF),_mm256_mul_pd(vftabscale,rinv22)));
1104 /* Update potential sum for this i atom from the interaction with this j atom. */
1105 velec = _mm256_andnot_pd(dummy_mask,velec);
1106 velecsum = _mm256_add_pd(velecsum,velec);
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);
1126 /**************************
1127 * CALCULATE INTERACTIONS *
1128 **************************/
1130 r23 = _mm256_mul_pd(rsq23,rinv23);
1131 r23 = _mm256_andnot_pd(dummy_mask,r23);
1133 /* Calculate table index by multiplying r with table scale and truncate to integer */
1134 rt = _mm256_mul_pd(r23,vftabscale);
1135 vfitab = _mm256_cvttpd_epi32(rt);
1136 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1137 vfitab = _mm_slli_epi32(vfitab,2);
1139 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1140 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1141 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1142 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1143 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1144 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1145 Heps = _mm256_mul_pd(vfeps,H);
1146 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1147 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
1148 velec = _mm256_mul_pd(qq23,VV);
1149 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1150 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq23,FF),_mm256_mul_pd(vftabscale,rinv23)));
1152 /* Update potential sum for this i atom from the interaction with this j atom. */
1153 velec = _mm256_andnot_pd(dummy_mask,velec);
1154 velecsum = _mm256_add_pd(velecsum,velec);
1158 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1160 /* Calculate temporary vectorial force */
1161 tx = _mm256_mul_pd(fscal,dx23);
1162 ty = _mm256_mul_pd(fscal,dy23);
1163 tz = _mm256_mul_pd(fscal,dz23);
1165 /* Update vectorial force */
1166 fix2 = _mm256_add_pd(fix2,tx);
1167 fiy2 = _mm256_add_pd(fiy2,ty);
1168 fiz2 = _mm256_add_pd(fiz2,tz);
1170 fjx3 = _mm256_add_pd(fjx3,tx);
1171 fjy3 = _mm256_add_pd(fjy3,ty);
1172 fjz3 = _mm256_add_pd(fjz3,tz);
1174 /**************************
1175 * CALCULATE INTERACTIONS *
1176 **************************/
1178 r31 = _mm256_mul_pd(rsq31,rinv31);
1179 r31 = _mm256_andnot_pd(dummy_mask,r31);
1181 /* Calculate table index by multiplying r with table scale and truncate to integer */
1182 rt = _mm256_mul_pd(r31,vftabscale);
1183 vfitab = _mm256_cvttpd_epi32(rt);
1184 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1185 vfitab = _mm_slli_epi32(vfitab,2);
1187 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1188 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1189 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1190 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1191 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1192 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1193 Heps = _mm256_mul_pd(vfeps,H);
1194 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1195 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
1196 velec = _mm256_mul_pd(qq31,VV);
1197 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1198 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq31,FF),_mm256_mul_pd(vftabscale,rinv31)));
1200 /* Update potential sum for this i atom from the interaction with this j atom. */
1201 velec = _mm256_andnot_pd(dummy_mask,velec);
1202 velecsum = _mm256_add_pd(velecsum,velec);
1206 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1208 /* Calculate temporary vectorial force */
1209 tx = _mm256_mul_pd(fscal,dx31);
1210 ty = _mm256_mul_pd(fscal,dy31);
1211 tz = _mm256_mul_pd(fscal,dz31);
1213 /* Update vectorial force */
1214 fix3 = _mm256_add_pd(fix3,tx);
1215 fiy3 = _mm256_add_pd(fiy3,ty);
1216 fiz3 = _mm256_add_pd(fiz3,tz);
1218 fjx1 = _mm256_add_pd(fjx1,tx);
1219 fjy1 = _mm256_add_pd(fjy1,ty);
1220 fjz1 = _mm256_add_pd(fjz1,tz);
1222 /**************************
1223 * CALCULATE INTERACTIONS *
1224 **************************/
1226 r32 = _mm256_mul_pd(rsq32,rinv32);
1227 r32 = _mm256_andnot_pd(dummy_mask,r32);
1229 /* Calculate table index by multiplying r with table scale and truncate to integer */
1230 rt = _mm256_mul_pd(r32,vftabscale);
1231 vfitab = _mm256_cvttpd_epi32(rt);
1232 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1233 vfitab = _mm_slli_epi32(vfitab,2);
1235 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1236 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1237 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1238 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1239 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1240 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1241 Heps = _mm256_mul_pd(vfeps,H);
1242 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1243 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
1244 velec = _mm256_mul_pd(qq32,VV);
1245 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1246 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq32,FF),_mm256_mul_pd(vftabscale,rinv32)));
1248 /* Update potential sum for this i atom from the interaction with this j atom. */
1249 velec = _mm256_andnot_pd(dummy_mask,velec);
1250 velecsum = _mm256_add_pd(velecsum,velec);
1254 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1256 /* Calculate temporary vectorial force */
1257 tx = _mm256_mul_pd(fscal,dx32);
1258 ty = _mm256_mul_pd(fscal,dy32);
1259 tz = _mm256_mul_pd(fscal,dz32);
1261 /* Update vectorial force */
1262 fix3 = _mm256_add_pd(fix3,tx);
1263 fiy3 = _mm256_add_pd(fiy3,ty);
1264 fiz3 = _mm256_add_pd(fiz3,tz);
1266 fjx2 = _mm256_add_pd(fjx2,tx);
1267 fjy2 = _mm256_add_pd(fjy2,ty);
1268 fjz2 = _mm256_add_pd(fjz2,tz);
1270 /**************************
1271 * CALCULATE INTERACTIONS *
1272 **************************/
1274 r33 = _mm256_mul_pd(rsq33,rinv33);
1275 r33 = _mm256_andnot_pd(dummy_mask,r33);
1277 /* Calculate table index by multiplying r with table scale and truncate to integer */
1278 rt = _mm256_mul_pd(r33,vftabscale);
1279 vfitab = _mm256_cvttpd_epi32(rt);
1280 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1281 vfitab = _mm_slli_epi32(vfitab,2);
1283 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1284 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1285 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1286 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1287 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1288 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1289 Heps = _mm256_mul_pd(vfeps,H);
1290 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1291 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
1292 velec = _mm256_mul_pd(qq33,VV);
1293 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1294 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq33,FF),_mm256_mul_pd(vftabscale,rinv33)));
1296 /* Update potential sum for this i atom from the interaction with this j atom. */
1297 velec = _mm256_andnot_pd(dummy_mask,velec);
1298 velecsum = _mm256_add_pd(velecsum,velec);
1302 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1304 /* Calculate temporary vectorial force */
1305 tx = _mm256_mul_pd(fscal,dx33);
1306 ty = _mm256_mul_pd(fscal,dy33);
1307 tz = _mm256_mul_pd(fscal,dz33);
1309 /* Update vectorial force */
1310 fix3 = _mm256_add_pd(fix3,tx);
1311 fiy3 = _mm256_add_pd(fiy3,ty);
1312 fiz3 = _mm256_add_pd(fiz3,tz);
1314 fjx3 = _mm256_add_pd(fjx3,tx);
1315 fjy3 = _mm256_add_pd(fjy3,ty);
1316 fjz3 = _mm256_add_pd(fjz3,tz);
1318 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1319 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1320 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1321 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1323 gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1324 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1325 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1327 /* Inner loop uses 431 flops */
1330 /* End of innermost loop */
1332 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1333 f+i_coord_offset,fshift+i_shift_offset);
1336 /* Update potential energies */
1337 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1338 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1340 /* Increment number of inner iterations */
1341 inneriter += j_index_end - j_index_start;
1343 /* Outer loop uses 26 flops */
1346 /* Increment number of outer iterations */
1349 /* Update outer/inner flops */
1351 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*431);
1354 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_F_avx_256_double
1355 * Electrostatics interaction: CubicSplineTable
1356 * VdW interaction: LennardJones
1357 * Geometry: Water4-Water4
1358 * Calculate force/pot: Force
1361 nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_F_avx_256_double
1362 (t_nblist * gmx_restrict nlist,
1363 rvec * gmx_restrict xx,
1364 rvec * gmx_restrict ff,
1365 t_forcerec * gmx_restrict fr,
1366 t_mdatoms * gmx_restrict mdatoms,
1367 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1368 t_nrnb * gmx_restrict nrnb)
1370 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1371 * just 0 for non-waters.
1372 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
1373 * jnr indices corresponding to data put in the four positions in the SIMD register.
1375 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1376 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1377 int jnrA,jnrB,jnrC,jnrD;
1378 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1379 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1380 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1381 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1382 real rcutoff_scalar;
1383 real *shiftvec,*fshift,*x,*f;
1384 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1385 real scratch[4*DIM];
1386 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1387 real * vdwioffsetptr0;
1388 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1389 real * vdwioffsetptr1;
1390 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1391 real * vdwioffsetptr2;
1392 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1393 real * vdwioffsetptr3;
1394 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1395 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1396 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1397 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1398 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1399 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1400 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1401 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1402 __m256d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1403 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1404 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1405 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1406 __m256d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1407 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1408 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1409 __m256d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1410 __m256d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1411 __m256d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1412 __m256d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1413 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
1416 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1419 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
1420 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
1422 __m128i ifour = _mm_set1_epi32(4);
1423 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1425 __m256d dummy_mask,cutoff_mask;
1426 __m128 tmpmask0,tmpmask1;
1427 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1428 __m256d one = _mm256_set1_pd(1.0);
1429 __m256d two = _mm256_set1_pd(2.0);
1435 jindex = nlist->jindex;
1437 shiftidx = nlist->shift;
1439 shiftvec = fr->shift_vec[0];
1440 fshift = fr->fshift[0];
1441 facel = _mm256_set1_pd(fr->epsfac);
1442 charge = mdatoms->chargeA;
1443 nvdwtype = fr->ntype;
1444 vdwparam = fr->nbfp;
1445 vdwtype = mdatoms->typeA;
1447 vftab = kernel_data->table_elec->data;
1448 vftabscale = _mm256_set1_pd(kernel_data->table_elec->scale);
1450 /* Setup water-specific parameters */
1451 inr = nlist->iinr[0];
1452 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1453 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1454 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
1455 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1457 jq1 = _mm256_set1_pd(charge[inr+1]);
1458 jq2 = _mm256_set1_pd(charge[inr+2]);
1459 jq3 = _mm256_set1_pd(charge[inr+3]);
1460 vdwjidx0A = 2*vdwtype[inr+0];
1461 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
1462 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
1463 qq11 = _mm256_mul_pd(iq1,jq1);
1464 qq12 = _mm256_mul_pd(iq1,jq2);
1465 qq13 = _mm256_mul_pd(iq1,jq3);
1466 qq21 = _mm256_mul_pd(iq2,jq1);
1467 qq22 = _mm256_mul_pd(iq2,jq2);
1468 qq23 = _mm256_mul_pd(iq2,jq3);
1469 qq31 = _mm256_mul_pd(iq3,jq1);
1470 qq32 = _mm256_mul_pd(iq3,jq2);
1471 qq33 = _mm256_mul_pd(iq3,jq3);
1473 /* Avoid stupid compiler warnings */
1474 jnrA = jnrB = jnrC = jnrD = 0;
1475 j_coord_offsetA = 0;
1476 j_coord_offsetB = 0;
1477 j_coord_offsetC = 0;
1478 j_coord_offsetD = 0;
1483 for(iidx=0;iidx<4*DIM;iidx++)
1485 scratch[iidx] = 0.0;
1488 /* Start outer loop over neighborlists */
1489 for(iidx=0; iidx<nri; iidx++)
1491 /* Load shift vector for this list */
1492 i_shift_offset = DIM*shiftidx[iidx];
1494 /* Load limits for loop over neighbors */
1495 j_index_start = jindex[iidx];
1496 j_index_end = jindex[iidx+1];
1498 /* Get outer coordinate index */
1500 i_coord_offset = DIM*inr;
1502 /* Load i particle coords and add shift vector */
1503 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1504 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1506 fix0 = _mm256_setzero_pd();
1507 fiy0 = _mm256_setzero_pd();
1508 fiz0 = _mm256_setzero_pd();
1509 fix1 = _mm256_setzero_pd();
1510 fiy1 = _mm256_setzero_pd();
1511 fiz1 = _mm256_setzero_pd();
1512 fix2 = _mm256_setzero_pd();
1513 fiy2 = _mm256_setzero_pd();
1514 fiz2 = _mm256_setzero_pd();
1515 fix3 = _mm256_setzero_pd();
1516 fiy3 = _mm256_setzero_pd();
1517 fiz3 = _mm256_setzero_pd();
1519 /* Start inner kernel loop */
1520 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1523 /* Get j neighbor index, and coordinate index */
1525 jnrB = jjnr[jidx+1];
1526 jnrC = jjnr[jidx+2];
1527 jnrD = jjnr[jidx+3];
1528 j_coord_offsetA = DIM*jnrA;
1529 j_coord_offsetB = DIM*jnrB;
1530 j_coord_offsetC = DIM*jnrC;
1531 j_coord_offsetD = DIM*jnrD;
1533 /* load j atom coordinates */
1534 gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1535 x+j_coord_offsetC,x+j_coord_offsetD,
1536 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1537 &jy2,&jz2,&jx3,&jy3,&jz3);
1539 /* Calculate displacement vector */
1540 dx00 = _mm256_sub_pd(ix0,jx0);
1541 dy00 = _mm256_sub_pd(iy0,jy0);
1542 dz00 = _mm256_sub_pd(iz0,jz0);
1543 dx11 = _mm256_sub_pd(ix1,jx1);
1544 dy11 = _mm256_sub_pd(iy1,jy1);
1545 dz11 = _mm256_sub_pd(iz1,jz1);
1546 dx12 = _mm256_sub_pd(ix1,jx2);
1547 dy12 = _mm256_sub_pd(iy1,jy2);
1548 dz12 = _mm256_sub_pd(iz1,jz2);
1549 dx13 = _mm256_sub_pd(ix1,jx3);
1550 dy13 = _mm256_sub_pd(iy1,jy3);
1551 dz13 = _mm256_sub_pd(iz1,jz3);
1552 dx21 = _mm256_sub_pd(ix2,jx1);
1553 dy21 = _mm256_sub_pd(iy2,jy1);
1554 dz21 = _mm256_sub_pd(iz2,jz1);
1555 dx22 = _mm256_sub_pd(ix2,jx2);
1556 dy22 = _mm256_sub_pd(iy2,jy2);
1557 dz22 = _mm256_sub_pd(iz2,jz2);
1558 dx23 = _mm256_sub_pd(ix2,jx3);
1559 dy23 = _mm256_sub_pd(iy2,jy3);
1560 dz23 = _mm256_sub_pd(iz2,jz3);
1561 dx31 = _mm256_sub_pd(ix3,jx1);
1562 dy31 = _mm256_sub_pd(iy3,jy1);
1563 dz31 = _mm256_sub_pd(iz3,jz1);
1564 dx32 = _mm256_sub_pd(ix3,jx2);
1565 dy32 = _mm256_sub_pd(iy3,jy2);
1566 dz32 = _mm256_sub_pd(iz3,jz2);
1567 dx33 = _mm256_sub_pd(ix3,jx3);
1568 dy33 = _mm256_sub_pd(iy3,jy3);
1569 dz33 = _mm256_sub_pd(iz3,jz3);
1571 /* Calculate squared distance and things based on it */
1572 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1573 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1574 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1575 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
1576 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1577 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1578 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
1579 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
1580 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
1581 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
1583 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1584 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1585 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
1586 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1587 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1588 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
1589 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
1590 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
1591 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
1593 rinvsq00 = gmx_mm256_inv_pd(rsq00);
1595 fjx0 = _mm256_setzero_pd();
1596 fjy0 = _mm256_setzero_pd();
1597 fjz0 = _mm256_setzero_pd();
1598 fjx1 = _mm256_setzero_pd();
1599 fjy1 = _mm256_setzero_pd();
1600 fjz1 = _mm256_setzero_pd();
1601 fjx2 = _mm256_setzero_pd();
1602 fjy2 = _mm256_setzero_pd();
1603 fjz2 = _mm256_setzero_pd();
1604 fjx3 = _mm256_setzero_pd();
1605 fjy3 = _mm256_setzero_pd();
1606 fjz3 = _mm256_setzero_pd();
1608 /**************************
1609 * CALCULATE INTERACTIONS *
1610 **************************/
1612 /* LENNARD-JONES DISPERSION/REPULSION */
1614 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1615 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1619 /* Calculate temporary vectorial force */
1620 tx = _mm256_mul_pd(fscal,dx00);
1621 ty = _mm256_mul_pd(fscal,dy00);
1622 tz = _mm256_mul_pd(fscal,dz00);
1624 /* Update vectorial force */
1625 fix0 = _mm256_add_pd(fix0,tx);
1626 fiy0 = _mm256_add_pd(fiy0,ty);
1627 fiz0 = _mm256_add_pd(fiz0,tz);
1629 fjx0 = _mm256_add_pd(fjx0,tx);
1630 fjy0 = _mm256_add_pd(fjy0,ty);
1631 fjz0 = _mm256_add_pd(fjz0,tz);
1633 /**************************
1634 * CALCULATE INTERACTIONS *
1635 **************************/
1637 r11 = _mm256_mul_pd(rsq11,rinv11);
1639 /* Calculate table index by multiplying r with table scale and truncate to integer */
1640 rt = _mm256_mul_pd(r11,vftabscale);
1641 vfitab = _mm256_cvttpd_epi32(rt);
1642 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1643 vfitab = _mm_slli_epi32(vfitab,2);
1645 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1646 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1647 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1648 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1649 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1650 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1651 Heps = _mm256_mul_pd(vfeps,H);
1652 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1653 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1654 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq11,FF),_mm256_mul_pd(vftabscale,rinv11)));
1658 /* Calculate temporary vectorial force */
1659 tx = _mm256_mul_pd(fscal,dx11);
1660 ty = _mm256_mul_pd(fscal,dy11);
1661 tz = _mm256_mul_pd(fscal,dz11);
1663 /* Update vectorial force */
1664 fix1 = _mm256_add_pd(fix1,tx);
1665 fiy1 = _mm256_add_pd(fiy1,ty);
1666 fiz1 = _mm256_add_pd(fiz1,tz);
1668 fjx1 = _mm256_add_pd(fjx1,tx);
1669 fjy1 = _mm256_add_pd(fjy1,ty);
1670 fjz1 = _mm256_add_pd(fjz1,tz);
1672 /**************************
1673 * CALCULATE INTERACTIONS *
1674 **************************/
1676 r12 = _mm256_mul_pd(rsq12,rinv12);
1678 /* Calculate table index by multiplying r with table scale and truncate to integer */
1679 rt = _mm256_mul_pd(r12,vftabscale);
1680 vfitab = _mm256_cvttpd_epi32(rt);
1681 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1682 vfitab = _mm_slli_epi32(vfitab,2);
1684 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1685 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1686 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1687 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1688 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1689 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1690 Heps = _mm256_mul_pd(vfeps,H);
1691 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1692 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1693 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq12,FF),_mm256_mul_pd(vftabscale,rinv12)));
1697 /* Calculate temporary vectorial force */
1698 tx = _mm256_mul_pd(fscal,dx12);
1699 ty = _mm256_mul_pd(fscal,dy12);
1700 tz = _mm256_mul_pd(fscal,dz12);
1702 /* Update vectorial force */
1703 fix1 = _mm256_add_pd(fix1,tx);
1704 fiy1 = _mm256_add_pd(fiy1,ty);
1705 fiz1 = _mm256_add_pd(fiz1,tz);
1707 fjx2 = _mm256_add_pd(fjx2,tx);
1708 fjy2 = _mm256_add_pd(fjy2,ty);
1709 fjz2 = _mm256_add_pd(fjz2,tz);
1711 /**************************
1712 * CALCULATE INTERACTIONS *
1713 **************************/
1715 r13 = _mm256_mul_pd(rsq13,rinv13);
1717 /* Calculate table index by multiplying r with table scale and truncate to integer */
1718 rt = _mm256_mul_pd(r13,vftabscale);
1719 vfitab = _mm256_cvttpd_epi32(rt);
1720 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1721 vfitab = _mm_slli_epi32(vfitab,2);
1723 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1724 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1725 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1726 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1727 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1728 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1729 Heps = _mm256_mul_pd(vfeps,H);
1730 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1731 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1732 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq13,FF),_mm256_mul_pd(vftabscale,rinv13)));
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);
1750 /**************************
1751 * CALCULATE INTERACTIONS *
1752 **************************/
1754 r21 = _mm256_mul_pd(rsq21,rinv21);
1756 /* Calculate table index by multiplying r with table scale and truncate to integer */
1757 rt = _mm256_mul_pd(r21,vftabscale);
1758 vfitab = _mm256_cvttpd_epi32(rt);
1759 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1760 vfitab = _mm_slli_epi32(vfitab,2);
1762 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1763 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1764 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1765 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1766 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1767 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1768 Heps = _mm256_mul_pd(vfeps,H);
1769 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1770 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1771 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq21,FF),_mm256_mul_pd(vftabscale,rinv21)));
1775 /* Calculate temporary vectorial force */
1776 tx = _mm256_mul_pd(fscal,dx21);
1777 ty = _mm256_mul_pd(fscal,dy21);
1778 tz = _mm256_mul_pd(fscal,dz21);
1780 /* Update vectorial force */
1781 fix2 = _mm256_add_pd(fix2,tx);
1782 fiy2 = _mm256_add_pd(fiy2,ty);
1783 fiz2 = _mm256_add_pd(fiz2,tz);
1785 fjx1 = _mm256_add_pd(fjx1,tx);
1786 fjy1 = _mm256_add_pd(fjy1,ty);
1787 fjz1 = _mm256_add_pd(fjz1,tz);
1789 /**************************
1790 * CALCULATE INTERACTIONS *
1791 **************************/
1793 r22 = _mm256_mul_pd(rsq22,rinv22);
1795 /* Calculate table index by multiplying r with table scale and truncate to integer */
1796 rt = _mm256_mul_pd(r22,vftabscale);
1797 vfitab = _mm256_cvttpd_epi32(rt);
1798 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1799 vfitab = _mm_slli_epi32(vfitab,2);
1801 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1802 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1803 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1804 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1805 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1806 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1807 Heps = _mm256_mul_pd(vfeps,H);
1808 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1809 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1810 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq22,FF),_mm256_mul_pd(vftabscale,rinv22)));
1814 /* Calculate temporary vectorial force */
1815 tx = _mm256_mul_pd(fscal,dx22);
1816 ty = _mm256_mul_pd(fscal,dy22);
1817 tz = _mm256_mul_pd(fscal,dz22);
1819 /* Update vectorial force */
1820 fix2 = _mm256_add_pd(fix2,tx);
1821 fiy2 = _mm256_add_pd(fiy2,ty);
1822 fiz2 = _mm256_add_pd(fiz2,tz);
1824 fjx2 = _mm256_add_pd(fjx2,tx);
1825 fjy2 = _mm256_add_pd(fjy2,ty);
1826 fjz2 = _mm256_add_pd(fjz2,tz);
1828 /**************************
1829 * CALCULATE INTERACTIONS *
1830 **************************/
1832 r23 = _mm256_mul_pd(rsq23,rinv23);
1834 /* Calculate table index by multiplying r with table scale and truncate to integer */
1835 rt = _mm256_mul_pd(r23,vftabscale);
1836 vfitab = _mm256_cvttpd_epi32(rt);
1837 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1838 vfitab = _mm_slli_epi32(vfitab,2);
1840 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1841 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1842 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1843 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1844 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1845 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1846 Heps = _mm256_mul_pd(vfeps,H);
1847 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1848 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1849 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq23,FF),_mm256_mul_pd(vftabscale,rinv23)));
1853 /* Calculate temporary vectorial force */
1854 tx = _mm256_mul_pd(fscal,dx23);
1855 ty = _mm256_mul_pd(fscal,dy23);
1856 tz = _mm256_mul_pd(fscal,dz23);
1858 /* Update vectorial force */
1859 fix2 = _mm256_add_pd(fix2,tx);
1860 fiy2 = _mm256_add_pd(fiy2,ty);
1861 fiz2 = _mm256_add_pd(fiz2,tz);
1863 fjx3 = _mm256_add_pd(fjx3,tx);
1864 fjy3 = _mm256_add_pd(fjy3,ty);
1865 fjz3 = _mm256_add_pd(fjz3,tz);
1867 /**************************
1868 * CALCULATE INTERACTIONS *
1869 **************************/
1871 r31 = _mm256_mul_pd(rsq31,rinv31);
1873 /* Calculate table index by multiplying r with table scale and truncate to integer */
1874 rt = _mm256_mul_pd(r31,vftabscale);
1875 vfitab = _mm256_cvttpd_epi32(rt);
1876 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1877 vfitab = _mm_slli_epi32(vfitab,2);
1879 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1880 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1881 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1882 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1883 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1884 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1885 Heps = _mm256_mul_pd(vfeps,H);
1886 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1887 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1888 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq31,FF),_mm256_mul_pd(vftabscale,rinv31)));
1892 /* Calculate temporary vectorial force */
1893 tx = _mm256_mul_pd(fscal,dx31);
1894 ty = _mm256_mul_pd(fscal,dy31);
1895 tz = _mm256_mul_pd(fscal,dz31);
1897 /* Update vectorial force */
1898 fix3 = _mm256_add_pd(fix3,tx);
1899 fiy3 = _mm256_add_pd(fiy3,ty);
1900 fiz3 = _mm256_add_pd(fiz3,tz);
1902 fjx1 = _mm256_add_pd(fjx1,tx);
1903 fjy1 = _mm256_add_pd(fjy1,ty);
1904 fjz1 = _mm256_add_pd(fjz1,tz);
1906 /**************************
1907 * CALCULATE INTERACTIONS *
1908 **************************/
1910 r32 = _mm256_mul_pd(rsq32,rinv32);
1912 /* Calculate table index by multiplying r with table scale and truncate to integer */
1913 rt = _mm256_mul_pd(r32,vftabscale);
1914 vfitab = _mm256_cvttpd_epi32(rt);
1915 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1916 vfitab = _mm_slli_epi32(vfitab,2);
1918 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1919 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1920 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1921 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1922 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1923 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1924 Heps = _mm256_mul_pd(vfeps,H);
1925 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1926 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1927 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq32,FF),_mm256_mul_pd(vftabscale,rinv32)));
1931 /* Calculate temporary vectorial force */
1932 tx = _mm256_mul_pd(fscal,dx32);
1933 ty = _mm256_mul_pd(fscal,dy32);
1934 tz = _mm256_mul_pd(fscal,dz32);
1936 /* Update vectorial force */
1937 fix3 = _mm256_add_pd(fix3,tx);
1938 fiy3 = _mm256_add_pd(fiy3,ty);
1939 fiz3 = _mm256_add_pd(fiz3,tz);
1941 fjx2 = _mm256_add_pd(fjx2,tx);
1942 fjy2 = _mm256_add_pd(fjy2,ty);
1943 fjz2 = _mm256_add_pd(fjz2,tz);
1945 /**************************
1946 * CALCULATE INTERACTIONS *
1947 **************************/
1949 r33 = _mm256_mul_pd(rsq33,rinv33);
1951 /* Calculate table index by multiplying r with table scale and truncate to integer */
1952 rt = _mm256_mul_pd(r33,vftabscale);
1953 vfitab = _mm256_cvttpd_epi32(rt);
1954 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1955 vfitab = _mm_slli_epi32(vfitab,2);
1957 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1958 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1959 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1960 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1961 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1962 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1963 Heps = _mm256_mul_pd(vfeps,H);
1964 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1965 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1966 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq33,FF),_mm256_mul_pd(vftabscale,rinv33)));
1970 /* Calculate temporary vectorial force */
1971 tx = _mm256_mul_pd(fscal,dx33);
1972 ty = _mm256_mul_pd(fscal,dy33);
1973 tz = _mm256_mul_pd(fscal,dz33);
1975 /* Update vectorial force */
1976 fix3 = _mm256_add_pd(fix3,tx);
1977 fiy3 = _mm256_add_pd(fiy3,ty);
1978 fiz3 = _mm256_add_pd(fiz3,tz);
1980 fjx3 = _mm256_add_pd(fjx3,tx);
1981 fjy3 = _mm256_add_pd(fjy3,ty);
1982 fjz3 = _mm256_add_pd(fjz3,tz);
1984 fjptrA = f+j_coord_offsetA;
1985 fjptrB = f+j_coord_offsetB;
1986 fjptrC = f+j_coord_offsetC;
1987 fjptrD = f+j_coord_offsetD;
1989 gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1990 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1991 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1993 /* Inner loop uses 381 flops */
1996 if(jidx<j_index_end)
1999 /* Get j neighbor index, and coordinate index */
2000 jnrlistA = jjnr[jidx];
2001 jnrlistB = jjnr[jidx+1];
2002 jnrlistC = jjnr[jidx+2];
2003 jnrlistD = jjnr[jidx+3];
2004 /* Sign of each element will be negative for non-real atoms.
2005 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2006 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
2008 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
2010 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
2011 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
2012 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
2014 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
2015 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
2016 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
2017 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
2018 j_coord_offsetA = DIM*jnrA;
2019 j_coord_offsetB = DIM*jnrB;
2020 j_coord_offsetC = DIM*jnrC;
2021 j_coord_offsetD = DIM*jnrD;
2023 /* load j atom coordinates */
2024 gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
2025 x+j_coord_offsetC,x+j_coord_offsetD,
2026 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2027 &jy2,&jz2,&jx3,&jy3,&jz3);
2029 /* Calculate displacement vector */
2030 dx00 = _mm256_sub_pd(ix0,jx0);
2031 dy00 = _mm256_sub_pd(iy0,jy0);
2032 dz00 = _mm256_sub_pd(iz0,jz0);
2033 dx11 = _mm256_sub_pd(ix1,jx1);
2034 dy11 = _mm256_sub_pd(iy1,jy1);
2035 dz11 = _mm256_sub_pd(iz1,jz1);
2036 dx12 = _mm256_sub_pd(ix1,jx2);
2037 dy12 = _mm256_sub_pd(iy1,jy2);
2038 dz12 = _mm256_sub_pd(iz1,jz2);
2039 dx13 = _mm256_sub_pd(ix1,jx3);
2040 dy13 = _mm256_sub_pd(iy1,jy3);
2041 dz13 = _mm256_sub_pd(iz1,jz3);
2042 dx21 = _mm256_sub_pd(ix2,jx1);
2043 dy21 = _mm256_sub_pd(iy2,jy1);
2044 dz21 = _mm256_sub_pd(iz2,jz1);
2045 dx22 = _mm256_sub_pd(ix2,jx2);
2046 dy22 = _mm256_sub_pd(iy2,jy2);
2047 dz22 = _mm256_sub_pd(iz2,jz2);
2048 dx23 = _mm256_sub_pd(ix2,jx3);
2049 dy23 = _mm256_sub_pd(iy2,jy3);
2050 dz23 = _mm256_sub_pd(iz2,jz3);
2051 dx31 = _mm256_sub_pd(ix3,jx1);
2052 dy31 = _mm256_sub_pd(iy3,jy1);
2053 dz31 = _mm256_sub_pd(iz3,jz1);
2054 dx32 = _mm256_sub_pd(ix3,jx2);
2055 dy32 = _mm256_sub_pd(iy3,jy2);
2056 dz32 = _mm256_sub_pd(iz3,jz2);
2057 dx33 = _mm256_sub_pd(ix3,jx3);
2058 dy33 = _mm256_sub_pd(iy3,jy3);
2059 dz33 = _mm256_sub_pd(iz3,jz3);
2061 /* Calculate squared distance and things based on it */
2062 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
2063 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
2064 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
2065 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
2066 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
2067 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
2068 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
2069 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
2070 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
2071 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
2073 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
2074 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
2075 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
2076 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
2077 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
2078 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
2079 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
2080 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
2081 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
2083 rinvsq00 = gmx_mm256_inv_pd(rsq00);
2085 fjx0 = _mm256_setzero_pd();
2086 fjy0 = _mm256_setzero_pd();
2087 fjz0 = _mm256_setzero_pd();
2088 fjx1 = _mm256_setzero_pd();
2089 fjy1 = _mm256_setzero_pd();
2090 fjz1 = _mm256_setzero_pd();
2091 fjx2 = _mm256_setzero_pd();
2092 fjy2 = _mm256_setzero_pd();
2093 fjz2 = _mm256_setzero_pd();
2094 fjx3 = _mm256_setzero_pd();
2095 fjy3 = _mm256_setzero_pd();
2096 fjz3 = _mm256_setzero_pd();
2098 /**************************
2099 * CALCULATE INTERACTIONS *
2100 **************************/
2102 /* LENNARD-JONES DISPERSION/REPULSION */
2104 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
2105 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
2109 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2111 /* Calculate temporary vectorial force */
2112 tx = _mm256_mul_pd(fscal,dx00);
2113 ty = _mm256_mul_pd(fscal,dy00);
2114 tz = _mm256_mul_pd(fscal,dz00);
2116 /* Update vectorial force */
2117 fix0 = _mm256_add_pd(fix0,tx);
2118 fiy0 = _mm256_add_pd(fiy0,ty);
2119 fiz0 = _mm256_add_pd(fiz0,tz);
2121 fjx0 = _mm256_add_pd(fjx0,tx);
2122 fjy0 = _mm256_add_pd(fjy0,ty);
2123 fjz0 = _mm256_add_pd(fjz0,tz);
2125 /**************************
2126 * CALCULATE INTERACTIONS *
2127 **************************/
2129 r11 = _mm256_mul_pd(rsq11,rinv11);
2130 r11 = _mm256_andnot_pd(dummy_mask,r11);
2132 /* Calculate table index by multiplying r with table scale and truncate to integer */
2133 rt = _mm256_mul_pd(r11,vftabscale);
2134 vfitab = _mm256_cvttpd_epi32(rt);
2135 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2136 vfitab = _mm_slli_epi32(vfitab,2);
2138 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2139 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2140 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2141 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2142 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2143 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2144 Heps = _mm256_mul_pd(vfeps,H);
2145 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2146 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2147 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq11,FF),_mm256_mul_pd(vftabscale,rinv11)));
2151 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2153 /* Calculate temporary vectorial force */
2154 tx = _mm256_mul_pd(fscal,dx11);
2155 ty = _mm256_mul_pd(fscal,dy11);
2156 tz = _mm256_mul_pd(fscal,dz11);
2158 /* Update vectorial force */
2159 fix1 = _mm256_add_pd(fix1,tx);
2160 fiy1 = _mm256_add_pd(fiy1,ty);
2161 fiz1 = _mm256_add_pd(fiz1,tz);
2163 fjx1 = _mm256_add_pd(fjx1,tx);
2164 fjy1 = _mm256_add_pd(fjy1,ty);
2165 fjz1 = _mm256_add_pd(fjz1,tz);
2167 /**************************
2168 * CALCULATE INTERACTIONS *
2169 **************************/
2171 r12 = _mm256_mul_pd(rsq12,rinv12);
2172 r12 = _mm256_andnot_pd(dummy_mask,r12);
2174 /* Calculate table index by multiplying r with table scale and truncate to integer */
2175 rt = _mm256_mul_pd(r12,vftabscale);
2176 vfitab = _mm256_cvttpd_epi32(rt);
2177 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2178 vfitab = _mm_slli_epi32(vfitab,2);
2180 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2181 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2182 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2183 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2184 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2185 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2186 Heps = _mm256_mul_pd(vfeps,H);
2187 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2188 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2189 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq12,FF),_mm256_mul_pd(vftabscale,rinv12)));
2193 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2195 /* Calculate temporary vectorial force */
2196 tx = _mm256_mul_pd(fscal,dx12);
2197 ty = _mm256_mul_pd(fscal,dy12);
2198 tz = _mm256_mul_pd(fscal,dz12);
2200 /* Update vectorial force */
2201 fix1 = _mm256_add_pd(fix1,tx);
2202 fiy1 = _mm256_add_pd(fiy1,ty);
2203 fiz1 = _mm256_add_pd(fiz1,tz);
2205 fjx2 = _mm256_add_pd(fjx2,tx);
2206 fjy2 = _mm256_add_pd(fjy2,ty);
2207 fjz2 = _mm256_add_pd(fjz2,tz);
2209 /**************************
2210 * CALCULATE INTERACTIONS *
2211 **************************/
2213 r13 = _mm256_mul_pd(rsq13,rinv13);
2214 r13 = _mm256_andnot_pd(dummy_mask,r13);
2216 /* Calculate table index by multiplying r with table scale and truncate to integer */
2217 rt = _mm256_mul_pd(r13,vftabscale);
2218 vfitab = _mm256_cvttpd_epi32(rt);
2219 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2220 vfitab = _mm_slli_epi32(vfitab,2);
2222 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2223 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2224 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2225 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2226 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2227 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2228 Heps = _mm256_mul_pd(vfeps,H);
2229 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2230 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2231 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq13,FF),_mm256_mul_pd(vftabscale,rinv13)));
2235 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2237 /* Calculate temporary vectorial force */
2238 tx = _mm256_mul_pd(fscal,dx13);
2239 ty = _mm256_mul_pd(fscal,dy13);
2240 tz = _mm256_mul_pd(fscal,dz13);
2242 /* Update vectorial force */
2243 fix1 = _mm256_add_pd(fix1,tx);
2244 fiy1 = _mm256_add_pd(fiy1,ty);
2245 fiz1 = _mm256_add_pd(fiz1,tz);
2247 fjx3 = _mm256_add_pd(fjx3,tx);
2248 fjy3 = _mm256_add_pd(fjy3,ty);
2249 fjz3 = _mm256_add_pd(fjz3,tz);
2251 /**************************
2252 * CALCULATE INTERACTIONS *
2253 **************************/
2255 r21 = _mm256_mul_pd(rsq21,rinv21);
2256 r21 = _mm256_andnot_pd(dummy_mask,r21);
2258 /* Calculate table index by multiplying r with table scale and truncate to integer */
2259 rt = _mm256_mul_pd(r21,vftabscale);
2260 vfitab = _mm256_cvttpd_epi32(rt);
2261 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2262 vfitab = _mm_slli_epi32(vfitab,2);
2264 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2265 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2266 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2267 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2268 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2269 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2270 Heps = _mm256_mul_pd(vfeps,H);
2271 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2272 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2273 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq21,FF),_mm256_mul_pd(vftabscale,rinv21)));
2277 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2279 /* Calculate temporary vectorial force */
2280 tx = _mm256_mul_pd(fscal,dx21);
2281 ty = _mm256_mul_pd(fscal,dy21);
2282 tz = _mm256_mul_pd(fscal,dz21);
2284 /* Update vectorial force */
2285 fix2 = _mm256_add_pd(fix2,tx);
2286 fiy2 = _mm256_add_pd(fiy2,ty);
2287 fiz2 = _mm256_add_pd(fiz2,tz);
2289 fjx1 = _mm256_add_pd(fjx1,tx);
2290 fjy1 = _mm256_add_pd(fjy1,ty);
2291 fjz1 = _mm256_add_pd(fjz1,tz);
2293 /**************************
2294 * CALCULATE INTERACTIONS *
2295 **************************/
2297 r22 = _mm256_mul_pd(rsq22,rinv22);
2298 r22 = _mm256_andnot_pd(dummy_mask,r22);
2300 /* Calculate table index by multiplying r with table scale and truncate to integer */
2301 rt = _mm256_mul_pd(r22,vftabscale);
2302 vfitab = _mm256_cvttpd_epi32(rt);
2303 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2304 vfitab = _mm_slli_epi32(vfitab,2);
2306 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2307 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2308 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2309 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2310 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2311 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2312 Heps = _mm256_mul_pd(vfeps,H);
2313 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2314 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2315 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq22,FF),_mm256_mul_pd(vftabscale,rinv22)));
2319 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2321 /* Calculate temporary vectorial force */
2322 tx = _mm256_mul_pd(fscal,dx22);
2323 ty = _mm256_mul_pd(fscal,dy22);
2324 tz = _mm256_mul_pd(fscal,dz22);
2326 /* Update vectorial force */
2327 fix2 = _mm256_add_pd(fix2,tx);
2328 fiy2 = _mm256_add_pd(fiy2,ty);
2329 fiz2 = _mm256_add_pd(fiz2,tz);
2331 fjx2 = _mm256_add_pd(fjx2,tx);
2332 fjy2 = _mm256_add_pd(fjy2,ty);
2333 fjz2 = _mm256_add_pd(fjz2,tz);
2335 /**************************
2336 * CALCULATE INTERACTIONS *
2337 **************************/
2339 r23 = _mm256_mul_pd(rsq23,rinv23);
2340 r23 = _mm256_andnot_pd(dummy_mask,r23);
2342 /* Calculate table index by multiplying r with table scale and truncate to integer */
2343 rt = _mm256_mul_pd(r23,vftabscale);
2344 vfitab = _mm256_cvttpd_epi32(rt);
2345 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2346 vfitab = _mm_slli_epi32(vfitab,2);
2348 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2349 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2350 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2351 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2352 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2353 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2354 Heps = _mm256_mul_pd(vfeps,H);
2355 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2356 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2357 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq23,FF),_mm256_mul_pd(vftabscale,rinv23)));
2361 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2363 /* Calculate temporary vectorial force */
2364 tx = _mm256_mul_pd(fscal,dx23);
2365 ty = _mm256_mul_pd(fscal,dy23);
2366 tz = _mm256_mul_pd(fscal,dz23);
2368 /* Update vectorial force */
2369 fix2 = _mm256_add_pd(fix2,tx);
2370 fiy2 = _mm256_add_pd(fiy2,ty);
2371 fiz2 = _mm256_add_pd(fiz2,tz);
2373 fjx3 = _mm256_add_pd(fjx3,tx);
2374 fjy3 = _mm256_add_pd(fjy3,ty);
2375 fjz3 = _mm256_add_pd(fjz3,tz);
2377 /**************************
2378 * CALCULATE INTERACTIONS *
2379 **************************/
2381 r31 = _mm256_mul_pd(rsq31,rinv31);
2382 r31 = _mm256_andnot_pd(dummy_mask,r31);
2384 /* Calculate table index by multiplying r with table scale and truncate to integer */
2385 rt = _mm256_mul_pd(r31,vftabscale);
2386 vfitab = _mm256_cvttpd_epi32(rt);
2387 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2388 vfitab = _mm_slli_epi32(vfitab,2);
2390 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2391 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2392 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2393 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2394 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2395 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2396 Heps = _mm256_mul_pd(vfeps,H);
2397 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2398 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2399 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq31,FF),_mm256_mul_pd(vftabscale,rinv31)));
2403 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2405 /* Calculate temporary vectorial force */
2406 tx = _mm256_mul_pd(fscal,dx31);
2407 ty = _mm256_mul_pd(fscal,dy31);
2408 tz = _mm256_mul_pd(fscal,dz31);
2410 /* Update vectorial force */
2411 fix3 = _mm256_add_pd(fix3,tx);
2412 fiy3 = _mm256_add_pd(fiy3,ty);
2413 fiz3 = _mm256_add_pd(fiz3,tz);
2415 fjx1 = _mm256_add_pd(fjx1,tx);
2416 fjy1 = _mm256_add_pd(fjy1,ty);
2417 fjz1 = _mm256_add_pd(fjz1,tz);
2419 /**************************
2420 * CALCULATE INTERACTIONS *
2421 **************************/
2423 r32 = _mm256_mul_pd(rsq32,rinv32);
2424 r32 = _mm256_andnot_pd(dummy_mask,r32);
2426 /* Calculate table index by multiplying r with table scale and truncate to integer */
2427 rt = _mm256_mul_pd(r32,vftabscale);
2428 vfitab = _mm256_cvttpd_epi32(rt);
2429 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2430 vfitab = _mm_slli_epi32(vfitab,2);
2432 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2433 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2434 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2435 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2436 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2437 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2438 Heps = _mm256_mul_pd(vfeps,H);
2439 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2440 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2441 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq32,FF),_mm256_mul_pd(vftabscale,rinv32)));
2445 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2447 /* Calculate temporary vectorial force */
2448 tx = _mm256_mul_pd(fscal,dx32);
2449 ty = _mm256_mul_pd(fscal,dy32);
2450 tz = _mm256_mul_pd(fscal,dz32);
2452 /* Update vectorial force */
2453 fix3 = _mm256_add_pd(fix3,tx);
2454 fiy3 = _mm256_add_pd(fiy3,ty);
2455 fiz3 = _mm256_add_pd(fiz3,tz);
2457 fjx2 = _mm256_add_pd(fjx2,tx);
2458 fjy2 = _mm256_add_pd(fjy2,ty);
2459 fjz2 = _mm256_add_pd(fjz2,tz);
2461 /**************************
2462 * CALCULATE INTERACTIONS *
2463 **************************/
2465 r33 = _mm256_mul_pd(rsq33,rinv33);
2466 r33 = _mm256_andnot_pd(dummy_mask,r33);
2468 /* Calculate table index by multiplying r with table scale and truncate to integer */
2469 rt = _mm256_mul_pd(r33,vftabscale);
2470 vfitab = _mm256_cvttpd_epi32(rt);
2471 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2472 vfitab = _mm_slli_epi32(vfitab,2);
2474 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2475 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2476 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2477 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2478 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2479 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2480 Heps = _mm256_mul_pd(vfeps,H);
2481 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2482 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2483 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq33,FF),_mm256_mul_pd(vftabscale,rinv33)));
2487 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2489 /* Calculate temporary vectorial force */
2490 tx = _mm256_mul_pd(fscal,dx33);
2491 ty = _mm256_mul_pd(fscal,dy33);
2492 tz = _mm256_mul_pd(fscal,dz33);
2494 /* Update vectorial force */
2495 fix3 = _mm256_add_pd(fix3,tx);
2496 fiy3 = _mm256_add_pd(fiy3,ty);
2497 fiz3 = _mm256_add_pd(fiz3,tz);
2499 fjx3 = _mm256_add_pd(fjx3,tx);
2500 fjy3 = _mm256_add_pd(fjy3,ty);
2501 fjz3 = _mm256_add_pd(fjz3,tz);
2503 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2504 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2505 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2506 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2508 gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
2509 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2510 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2512 /* Inner loop uses 390 flops */
2515 /* End of innermost loop */
2517 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2518 f+i_coord_offset,fshift+i_shift_offset);
2520 /* Increment number of inner iterations */
2521 inneriter += j_index_end - j_index_start;
2523 /* Outer loop uses 24 flops */
2526 /* Increment number of outer iterations */
2529 /* Update outer/inner flops */
2531 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*390);