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36 * Note: this file was generated by the GROMACS avx_256_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_avx_256_double.h"
48 #include "kernelutil_x86_avx_256_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_VF_avx_256_double
52 * Electrostatics interaction: CubicSplineTable
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water3-Water3
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_VF_avx_256_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
77 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
83 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 real * vdwioffsetptr0;
85 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 real * vdwioffsetptr1;
87 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 real * vdwioffsetptr2;
89 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
90 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
91 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
93 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
94 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
95 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
96 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
97 __m256d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
98 __m256d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
99 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
100 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
101 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
102 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
103 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
104 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
105 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
108 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
111 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
112 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
114 __m128i ifour = _mm_set1_epi32(4);
115 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
117 __m256d dummy_mask,cutoff_mask;
118 __m128 tmpmask0,tmpmask1;
119 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
120 __m256d one = _mm256_set1_pd(1.0);
121 __m256d two = _mm256_set1_pd(2.0);
127 jindex = nlist->jindex;
129 shiftidx = nlist->shift;
131 shiftvec = fr->shift_vec[0];
132 fshift = fr->fshift[0];
133 facel = _mm256_set1_pd(fr->epsfac);
134 charge = mdatoms->chargeA;
135 nvdwtype = fr->ntype;
137 vdwtype = mdatoms->typeA;
139 vftab = kernel_data->table_elec_vdw->data;
140 vftabscale = _mm256_set1_pd(kernel_data->table_elec_vdw->scale);
142 /* Setup water-specific parameters */
143 inr = nlist->iinr[0];
144 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
145 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
146 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
147 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
149 jq0 = _mm256_set1_pd(charge[inr+0]);
150 jq1 = _mm256_set1_pd(charge[inr+1]);
151 jq2 = _mm256_set1_pd(charge[inr+2]);
152 vdwjidx0A = 2*vdwtype[inr+0];
153 qq00 = _mm256_mul_pd(iq0,jq0);
154 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
155 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
156 qq01 = _mm256_mul_pd(iq0,jq1);
157 qq02 = _mm256_mul_pd(iq0,jq2);
158 qq10 = _mm256_mul_pd(iq1,jq0);
159 qq11 = _mm256_mul_pd(iq1,jq1);
160 qq12 = _mm256_mul_pd(iq1,jq2);
161 qq20 = _mm256_mul_pd(iq2,jq0);
162 qq21 = _mm256_mul_pd(iq2,jq1);
163 qq22 = _mm256_mul_pd(iq2,jq2);
165 /* Avoid stupid compiler warnings */
166 jnrA = jnrB = jnrC = jnrD = 0;
175 for(iidx=0;iidx<4*DIM;iidx++)
180 /* Start outer loop over neighborlists */
181 for(iidx=0; iidx<nri; iidx++)
183 /* Load shift vector for this list */
184 i_shift_offset = DIM*shiftidx[iidx];
186 /* Load limits for loop over neighbors */
187 j_index_start = jindex[iidx];
188 j_index_end = jindex[iidx+1];
190 /* Get outer coordinate index */
192 i_coord_offset = DIM*inr;
194 /* Load i particle coords and add shift vector */
195 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
196 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
198 fix0 = _mm256_setzero_pd();
199 fiy0 = _mm256_setzero_pd();
200 fiz0 = _mm256_setzero_pd();
201 fix1 = _mm256_setzero_pd();
202 fiy1 = _mm256_setzero_pd();
203 fiz1 = _mm256_setzero_pd();
204 fix2 = _mm256_setzero_pd();
205 fiy2 = _mm256_setzero_pd();
206 fiz2 = _mm256_setzero_pd();
208 /* Reset potential sums */
209 velecsum = _mm256_setzero_pd();
210 vvdwsum = _mm256_setzero_pd();
212 /* Start inner kernel loop */
213 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
216 /* Get j neighbor index, and coordinate index */
221 j_coord_offsetA = DIM*jnrA;
222 j_coord_offsetB = DIM*jnrB;
223 j_coord_offsetC = DIM*jnrC;
224 j_coord_offsetD = DIM*jnrD;
226 /* load j atom coordinates */
227 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
228 x+j_coord_offsetC,x+j_coord_offsetD,
229 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
231 /* Calculate displacement vector */
232 dx00 = _mm256_sub_pd(ix0,jx0);
233 dy00 = _mm256_sub_pd(iy0,jy0);
234 dz00 = _mm256_sub_pd(iz0,jz0);
235 dx01 = _mm256_sub_pd(ix0,jx1);
236 dy01 = _mm256_sub_pd(iy0,jy1);
237 dz01 = _mm256_sub_pd(iz0,jz1);
238 dx02 = _mm256_sub_pd(ix0,jx2);
239 dy02 = _mm256_sub_pd(iy0,jy2);
240 dz02 = _mm256_sub_pd(iz0,jz2);
241 dx10 = _mm256_sub_pd(ix1,jx0);
242 dy10 = _mm256_sub_pd(iy1,jy0);
243 dz10 = _mm256_sub_pd(iz1,jz0);
244 dx11 = _mm256_sub_pd(ix1,jx1);
245 dy11 = _mm256_sub_pd(iy1,jy1);
246 dz11 = _mm256_sub_pd(iz1,jz1);
247 dx12 = _mm256_sub_pd(ix1,jx2);
248 dy12 = _mm256_sub_pd(iy1,jy2);
249 dz12 = _mm256_sub_pd(iz1,jz2);
250 dx20 = _mm256_sub_pd(ix2,jx0);
251 dy20 = _mm256_sub_pd(iy2,jy0);
252 dz20 = _mm256_sub_pd(iz2,jz0);
253 dx21 = _mm256_sub_pd(ix2,jx1);
254 dy21 = _mm256_sub_pd(iy2,jy1);
255 dz21 = _mm256_sub_pd(iz2,jz1);
256 dx22 = _mm256_sub_pd(ix2,jx2);
257 dy22 = _mm256_sub_pd(iy2,jy2);
258 dz22 = _mm256_sub_pd(iz2,jz2);
260 /* Calculate squared distance and things based on it */
261 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
262 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
263 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
264 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
265 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
266 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
267 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
268 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
269 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
271 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
272 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
273 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
274 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
275 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
276 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
277 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
278 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
279 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
281 fjx0 = _mm256_setzero_pd();
282 fjy0 = _mm256_setzero_pd();
283 fjz0 = _mm256_setzero_pd();
284 fjx1 = _mm256_setzero_pd();
285 fjy1 = _mm256_setzero_pd();
286 fjz1 = _mm256_setzero_pd();
287 fjx2 = _mm256_setzero_pd();
288 fjy2 = _mm256_setzero_pd();
289 fjz2 = _mm256_setzero_pd();
291 /**************************
292 * CALCULATE INTERACTIONS *
293 **************************/
295 r00 = _mm256_mul_pd(rsq00,rinv00);
297 /* Calculate table index by multiplying r with table scale and truncate to integer */
298 rt = _mm256_mul_pd(r00,vftabscale);
299 vfitab = _mm256_cvttpd_epi32(rt);
300 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
301 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
303 /* CUBIC SPLINE TABLE ELECTROSTATICS */
304 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
305 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
306 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
307 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
308 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
309 Heps = _mm256_mul_pd(vfeps,H);
310 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
311 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
312 velec = _mm256_mul_pd(qq00,VV);
313 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
314 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
316 /* CUBIC SPLINE TABLE DISPERSION */
317 vfitab = _mm_add_epi32(vfitab,ifour);
318 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
319 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
320 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
321 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
322 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
323 Heps = _mm256_mul_pd(vfeps,H);
324 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
325 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
326 vvdw6 = _mm256_mul_pd(c6_00,VV);
327 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
328 fvdw6 = _mm256_mul_pd(c6_00,FF);
330 /* CUBIC SPLINE TABLE REPULSION */
331 vfitab = _mm_add_epi32(vfitab,ifour);
332 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
333 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
334 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
335 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
336 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
337 Heps = _mm256_mul_pd(vfeps,H);
338 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
339 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
340 vvdw12 = _mm256_mul_pd(c12_00,VV);
341 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
342 fvdw12 = _mm256_mul_pd(c12_00,FF);
343 vvdw = _mm256_add_pd(vvdw12,vvdw6);
344 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
346 /* Update potential sum for this i atom from the interaction with this j atom. */
347 velecsum = _mm256_add_pd(velecsum,velec);
348 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
350 fscal = _mm256_add_pd(felec,fvdw);
352 /* Calculate temporary vectorial force */
353 tx = _mm256_mul_pd(fscal,dx00);
354 ty = _mm256_mul_pd(fscal,dy00);
355 tz = _mm256_mul_pd(fscal,dz00);
357 /* Update vectorial force */
358 fix0 = _mm256_add_pd(fix0,tx);
359 fiy0 = _mm256_add_pd(fiy0,ty);
360 fiz0 = _mm256_add_pd(fiz0,tz);
362 fjx0 = _mm256_add_pd(fjx0,tx);
363 fjy0 = _mm256_add_pd(fjy0,ty);
364 fjz0 = _mm256_add_pd(fjz0,tz);
366 /**************************
367 * CALCULATE INTERACTIONS *
368 **************************/
370 r01 = _mm256_mul_pd(rsq01,rinv01);
372 /* Calculate table index by multiplying r with table scale and truncate to integer */
373 rt = _mm256_mul_pd(r01,vftabscale);
374 vfitab = _mm256_cvttpd_epi32(rt);
375 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
376 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
378 /* CUBIC SPLINE TABLE ELECTROSTATICS */
379 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
380 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
381 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
382 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
383 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
384 Heps = _mm256_mul_pd(vfeps,H);
385 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
386 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
387 velec = _mm256_mul_pd(qq01,VV);
388 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
389 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq01,FF),_mm256_mul_pd(vftabscale,rinv01)));
391 /* Update potential sum for this i atom from the interaction with this j atom. */
392 velecsum = _mm256_add_pd(velecsum,velec);
396 /* Calculate temporary vectorial force */
397 tx = _mm256_mul_pd(fscal,dx01);
398 ty = _mm256_mul_pd(fscal,dy01);
399 tz = _mm256_mul_pd(fscal,dz01);
401 /* Update vectorial force */
402 fix0 = _mm256_add_pd(fix0,tx);
403 fiy0 = _mm256_add_pd(fiy0,ty);
404 fiz0 = _mm256_add_pd(fiz0,tz);
406 fjx1 = _mm256_add_pd(fjx1,tx);
407 fjy1 = _mm256_add_pd(fjy1,ty);
408 fjz1 = _mm256_add_pd(fjz1,tz);
410 /**************************
411 * CALCULATE INTERACTIONS *
412 **************************/
414 r02 = _mm256_mul_pd(rsq02,rinv02);
416 /* Calculate table index by multiplying r with table scale and truncate to integer */
417 rt = _mm256_mul_pd(r02,vftabscale);
418 vfitab = _mm256_cvttpd_epi32(rt);
419 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
420 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
422 /* CUBIC SPLINE TABLE ELECTROSTATICS */
423 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
424 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
425 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
426 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
427 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
428 Heps = _mm256_mul_pd(vfeps,H);
429 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
430 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
431 velec = _mm256_mul_pd(qq02,VV);
432 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
433 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq02,FF),_mm256_mul_pd(vftabscale,rinv02)));
435 /* Update potential sum for this i atom from the interaction with this j atom. */
436 velecsum = _mm256_add_pd(velecsum,velec);
440 /* Calculate temporary vectorial force */
441 tx = _mm256_mul_pd(fscal,dx02);
442 ty = _mm256_mul_pd(fscal,dy02);
443 tz = _mm256_mul_pd(fscal,dz02);
445 /* Update vectorial force */
446 fix0 = _mm256_add_pd(fix0,tx);
447 fiy0 = _mm256_add_pd(fiy0,ty);
448 fiz0 = _mm256_add_pd(fiz0,tz);
450 fjx2 = _mm256_add_pd(fjx2,tx);
451 fjy2 = _mm256_add_pd(fjy2,ty);
452 fjz2 = _mm256_add_pd(fjz2,tz);
454 /**************************
455 * CALCULATE INTERACTIONS *
456 **************************/
458 r10 = _mm256_mul_pd(rsq10,rinv10);
460 /* Calculate table index by multiplying r with table scale and truncate to integer */
461 rt = _mm256_mul_pd(r10,vftabscale);
462 vfitab = _mm256_cvttpd_epi32(rt);
463 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
464 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
466 /* CUBIC SPLINE TABLE ELECTROSTATICS */
467 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
468 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
469 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
470 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
471 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
472 Heps = _mm256_mul_pd(vfeps,H);
473 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
474 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
475 velec = _mm256_mul_pd(qq10,VV);
476 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
477 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
479 /* Update potential sum for this i atom from the interaction with this j atom. */
480 velecsum = _mm256_add_pd(velecsum,velec);
484 /* Calculate temporary vectorial force */
485 tx = _mm256_mul_pd(fscal,dx10);
486 ty = _mm256_mul_pd(fscal,dy10);
487 tz = _mm256_mul_pd(fscal,dz10);
489 /* Update vectorial force */
490 fix1 = _mm256_add_pd(fix1,tx);
491 fiy1 = _mm256_add_pd(fiy1,ty);
492 fiz1 = _mm256_add_pd(fiz1,tz);
494 fjx0 = _mm256_add_pd(fjx0,tx);
495 fjy0 = _mm256_add_pd(fjy0,ty);
496 fjz0 = _mm256_add_pd(fjz0,tz);
498 /**************************
499 * CALCULATE INTERACTIONS *
500 **************************/
502 r11 = _mm256_mul_pd(rsq11,rinv11);
504 /* Calculate table index by multiplying r with table scale and truncate to integer */
505 rt = _mm256_mul_pd(r11,vftabscale);
506 vfitab = _mm256_cvttpd_epi32(rt);
507 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
508 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
510 /* CUBIC SPLINE TABLE ELECTROSTATICS */
511 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
512 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
513 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
514 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
515 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
516 Heps = _mm256_mul_pd(vfeps,H);
517 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
518 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
519 velec = _mm256_mul_pd(qq11,VV);
520 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
521 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq11,FF),_mm256_mul_pd(vftabscale,rinv11)));
523 /* Update potential sum for this i atom from the interaction with this j atom. */
524 velecsum = _mm256_add_pd(velecsum,velec);
528 /* Calculate temporary vectorial force */
529 tx = _mm256_mul_pd(fscal,dx11);
530 ty = _mm256_mul_pd(fscal,dy11);
531 tz = _mm256_mul_pd(fscal,dz11);
533 /* Update vectorial force */
534 fix1 = _mm256_add_pd(fix1,tx);
535 fiy1 = _mm256_add_pd(fiy1,ty);
536 fiz1 = _mm256_add_pd(fiz1,tz);
538 fjx1 = _mm256_add_pd(fjx1,tx);
539 fjy1 = _mm256_add_pd(fjy1,ty);
540 fjz1 = _mm256_add_pd(fjz1,tz);
542 /**************************
543 * CALCULATE INTERACTIONS *
544 **************************/
546 r12 = _mm256_mul_pd(rsq12,rinv12);
548 /* Calculate table index by multiplying r with table scale and truncate to integer */
549 rt = _mm256_mul_pd(r12,vftabscale);
550 vfitab = _mm256_cvttpd_epi32(rt);
551 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
552 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
554 /* CUBIC SPLINE TABLE ELECTROSTATICS */
555 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
556 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
557 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
558 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
559 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
560 Heps = _mm256_mul_pd(vfeps,H);
561 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
562 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
563 velec = _mm256_mul_pd(qq12,VV);
564 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
565 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq12,FF),_mm256_mul_pd(vftabscale,rinv12)));
567 /* Update potential sum for this i atom from the interaction with this j atom. */
568 velecsum = _mm256_add_pd(velecsum,velec);
572 /* Calculate temporary vectorial force */
573 tx = _mm256_mul_pd(fscal,dx12);
574 ty = _mm256_mul_pd(fscal,dy12);
575 tz = _mm256_mul_pd(fscal,dz12);
577 /* Update vectorial force */
578 fix1 = _mm256_add_pd(fix1,tx);
579 fiy1 = _mm256_add_pd(fiy1,ty);
580 fiz1 = _mm256_add_pd(fiz1,tz);
582 fjx2 = _mm256_add_pd(fjx2,tx);
583 fjy2 = _mm256_add_pd(fjy2,ty);
584 fjz2 = _mm256_add_pd(fjz2,tz);
586 /**************************
587 * CALCULATE INTERACTIONS *
588 **************************/
590 r20 = _mm256_mul_pd(rsq20,rinv20);
592 /* Calculate table index by multiplying r with table scale and truncate to integer */
593 rt = _mm256_mul_pd(r20,vftabscale);
594 vfitab = _mm256_cvttpd_epi32(rt);
595 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
596 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
598 /* CUBIC SPLINE TABLE ELECTROSTATICS */
599 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
600 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
601 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
602 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
603 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
604 Heps = _mm256_mul_pd(vfeps,H);
605 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
606 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
607 velec = _mm256_mul_pd(qq20,VV);
608 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
609 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
611 /* Update potential sum for this i atom from the interaction with this j atom. */
612 velecsum = _mm256_add_pd(velecsum,velec);
616 /* Calculate temporary vectorial force */
617 tx = _mm256_mul_pd(fscal,dx20);
618 ty = _mm256_mul_pd(fscal,dy20);
619 tz = _mm256_mul_pd(fscal,dz20);
621 /* Update vectorial force */
622 fix2 = _mm256_add_pd(fix2,tx);
623 fiy2 = _mm256_add_pd(fiy2,ty);
624 fiz2 = _mm256_add_pd(fiz2,tz);
626 fjx0 = _mm256_add_pd(fjx0,tx);
627 fjy0 = _mm256_add_pd(fjy0,ty);
628 fjz0 = _mm256_add_pd(fjz0,tz);
630 /**************************
631 * CALCULATE INTERACTIONS *
632 **************************/
634 r21 = _mm256_mul_pd(rsq21,rinv21);
636 /* Calculate table index by multiplying r with table scale and truncate to integer */
637 rt = _mm256_mul_pd(r21,vftabscale);
638 vfitab = _mm256_cvttpd_epi32(rt);
639 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
640 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
642 /* CUBIC SPLINE TABLE ELECTROSTATICS */
643 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
644 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
645 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
646 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
647 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
648 Heps = _mm256_mul_pd(vfeps,H);
649 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
650 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
651 velec = _mm256_mul_pd(qq21,VV);
652 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
653 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq21,FF),_mm256_mul_pd(vftabscale,rinv21)));
655 /* Update potential sum for this i atom from the interaction with this j atom. */
656 velecsum = _mm256_add_pd(velecsum,velec);
660 /* Calculate temporary vectorial force */
661 tx = _mm256_mul_pd(fscal,dx21);
662 ty = _mm256_mul_pd(fscal,dy21);
663 tz = _mm256_mul_pd(fscal,dz21);
665 /* Update vectorial force */
666 fix2 = _mm256_add_pd(fix2,tx);
667 fiy2 = _mm256_add_pd(fiy2,ty);
668 fiz2 = _mm256_add_pd(fiz2,tz);
670 fjx1 = _mm256_add_pd(fjx1,tx);
671 fjy1 = _mm256_add_pd(fjy1,ty);
672 fjz1 = _mm256_add_pd(fjz1,tz);
674 /**************************
675 * CALCULATE INTERACTIONS *
676 **************************/
678 r22 = _mm256_mul_pd(rsq22,rinv22);
680 /* Calculate table index by multiplying r with table scale and truncate to integer */
681 rt = _mm256_mul_pd(r22,vftabscale);
682 vfitab = _mm256_cvttpd_epi32(rt);
683 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
684 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
686 /* CUBIC SPLINE TABLE ELECTROSTATICS */
687 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
688 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
689 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
690 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
691 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
692 Heps = _mm256_mul_pd(vfeps,H);
693 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
694 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
695 velec = _mm256_mul_pd(qq22,VV);
696 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
697 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq22,FF),_mm256_mul_pd(vftabscale,rinv22)));
699 /* Update potential sum for this i atom from the interaction with this j atom. */
700 velecsum = _mm256_add_pd(velecsum,velec);
704 /* Calculate temporary vectorial force */
705 tx = _mm256_mul_pd(fscal,dx22);
706 ty = _mm256_mul_pd(fscal,dy22);
707 tz = _mm256_mul_pd(fscal,dz22);
709 /* Update vectorial force */
710 fix2 = _mm256_add_pd(fix2,tx);
711 fiy2 = _mm256_add_pd(fiy2,ty);
712 fiz2 = _mm256_add_pd(fiz2,tz);
714 fjx2 = _mm256_add_pd(fjx2,tx);
715 fjy2 = _mm256_add_pd(fjy2,ty);
716 fjz2 = _mm256_add_pd(fjz2,tz);
718 fjptrA = f+j_coord_offsetA;
719 fjptrB = f+j_coord_offsetB;
720 fjptrC = f+j_coord_offsetC;
721 fjptrD = f+j_coord_offsetD;
723 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
724 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
726 /* Inner loop uses 417 flops */
732 /* Get j neighbor index, and coordinate index */
733 jnrlistA = jjnr[jidx];
734 jnrlistB = jjnr[jidx+1];
735 jnrlistC = jjnr[jidx+2];
736 jnrlistD = jjnr[jidx+3];
737 /* Sign of each element will be negative for non-real atoms.
738 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
739 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
741 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
743 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
744 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
745 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
747 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
748 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
749 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
750 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
751 j_coord_offsetA = DIM*jnrA;
752 j_coord_offsetB = DIM*jnrB;
753 j_coord_offsetC = DIM*jnrC;
754 j_coord_offsetD = DIM*jnrD;
756 /* load j atom coordinates */
757 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
758 x+j_coord_offsetC,x+j_coord_offsetD,
759 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
761 /* Calculate displacement vector */
762 dx00 = _mm256_sub_pd(ix0,jx0);
763 dy00 = _mm256_sub_pd(iy0,jy0);
764 dz00 = _mm256_sub_pd(iz0,jz0);
765 dx01 = _mm256_sub_pd(ix0,jx1);
766 dy01 = _mm256_sub_pd(iy0,jy1);
767 dz01 = _mm256_sub_pd(iz0,jz1);
768 dx02 = _mm256_sub_pd(ix0,jx2);
769 dy02 = _mm256_sub_pd(iy0,jy2);
770 dz02 = _mm256_sub_pd(iz0,jz2);
771 dx10 = _mm256_sub_pd(ix1,jx0);
772 dy10 = _mm256_sub_pd(iy1,jy0);
773 dz10 = _mm256_sub_pd(iz1,jz0);
774 dx11 = _mm256_sub_pd(ix1,jx1);
775 dy11 = _mm256_sub_pd(iy1,jy1);
776 dz11 = _mm256_sub_pd(iz1,jz1);
777 dx12 = _mm256_sub_pd(ix1,jx2);
778 dy12 = _mm256_sub_pd(iy1,jy2);
779 dz12 = _mm256_sub_pd(iz1,jz2);
780 dx20 = _mm256_sub_pd(ix2,jx0);
781 dy20 = _mm256_sub_pd(iy2,jy0);
782 dz20 = _mm256_sub_pd(iz2,jz0);
783 dx21 = _mm256_sub_pd(ix2,jx1);
784 dy21 = _mm256_sub_pd(iy2,jy1);
785 dz21 = _mm256_sub_pd(iz2,jz1);
786 dx22 = _mm256_sub_pd(ix2,jx2);
787 dy22 = _mm256_sub_pd(iy2,jy2);
788 dz22 = _mm256_sub_pd(iz2,jz2);
790 /* Calculate squared distance and things based on it */
791 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
792 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
793 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
794 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
795 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
796 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
797 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
798 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
799 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
801 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
802 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
803 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
804 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
805 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
806 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
807 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
808 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
809 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
811 fjx0 = _mm256_setzero_pd();
812 fjy0 = _mm256_setzero_pd();
813 fjz0 = _mm256_setzero_pd();
814 fjx1 = _mm256_setzero_pd();
815 fjy1 = _mm256_setzero_pd();
816 fjz1 = _mm256_setzero_pd();
817 fjx2 = _mm256_setzero_pd();
818 fjy2 = _mm256_setzero_pd();
819 fjz2 = _mm256_setzero_pd();
821 /**************************
822 * CALCULATE INTERACTIONS *
823 **************************/
825 r00 = _mm256_mul_pd(rsq00,rinv00);
826 r00 = _mm256_andnot_pd(dummy_mask,r00);
828 /* Calculate table index by multiplying r with table scale and truncate to integer */
829 rt = _mm256_mul_pd(r00,vftabscale);
830 vfitab = _mm256_cvttpd_epi32(rt);
831 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
832 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
834 /* CUBIC SPLINE TABLE ELECTROSTATICS */
835 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
836 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
837 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
838 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
839 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
840 Heps = _mm256_mul_pd(vfeps,H);
841 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
842 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
843 velec = _mm256_mul_pd(qq00,VV);
844 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
845 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
847 /* CUBIC SPLINE TABLE DISPERSION */
848 vfitab = _mm_add_epi32(vfitab,ifour);
849 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
850 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
851 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
852 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
853 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
854 Heps = _mm256_mul_pd(vfeps,H);
855 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
856 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
857 vvdw6 = _mm256_mul_pd(c6_00,VV);
858 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
859 fvdw6 = _mm256_mul_pd(c6_00,FF);
861 /* CUBIC SPLINE TABLE REPULSION */
862 vfitab = _mm_add_epi32(vfitab,ifour);
863 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
864 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
865 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
866 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
867 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
868 Heps = _mm256_mul_pd(vfeps,H);
869 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
870 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
871 vvdw12 = _mm256_mul_pd(c12_00,VV);
872 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
873 fvdw12 = _mm256_mul_pd(c12_00,FF);
874 vvdw = _mm256_add_pd(vvdw12,vvdw6);
875 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
877 /* Update potential sum for this i atom from the interaction with this j atom. */
878 velec = _mm256_andnot_pd(dummy_mask,velec);
879 velecsum = _mm256_add_pd(velecsum,velec);
880 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
881 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
883 fscal = _mm256_add_pd(felec,fvdw);
885 fscal = _mm256_andnot_pd(dummy_mask,fscal);
887 /* Calculate temporary vectorial force */
888 tx = _mm256_mul_pd(fscal,dx00);
889 ty = _mm256_mul_pd(fscal,dy00);
890 tz = _mm256_mul_pd(fscal,dz00);
892 /* Update vectorial force */
893 fix0 = _mm256_add_pd(fix0,tx);
894 fiy0 = _mm256_add_pd(fiy0,ty);
895 fiz0 = _mm256_add_pd(fiz0,tz);
897 fjx0 = _mm256_add_pd(fjx0,tx);
898 fjy0 = _mm256_add_pd(fjy0,ty);
899 fjz0 = _mm256_add_pd(fjz0,tz);
901 /**************************
902 * CALCULATE INTERACTIONS *
903 **************************/
905 r01 = _mm256_mul_pd(rsq01,rinv01);
906 r01 = _mm256_andnot_pd(dummy_mask,r01);
908 /* Calculate table index by multiplying r with table scale and truncate to integer */
909 rt = _mm256_mul_pd(r01,vftabscale);
910 vfitab = _mm256_cvttpd_epi32(rt);
911 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
912 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
914 /* CUBIC SPLINE TABLE ELECTROSTATICS */
915 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
916 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
917 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
918 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
919 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
920 Heps = _mm256_mul_pd(vfeps,H);
921 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
922 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
923 velec = _mm256_mul_pd(qq01,VV);
924 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
925 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq01,FF),_mm256_mul_pd(vftabscale,rinv01)));
927 /* Update potential sum for this i atom from the interaction with this j atom. */
928 velec = _mm256_andnot_pd(dummy_mask,velec);
929 velecsum = _mm256_add_pd(velecsum,velec);
933 fscal = _mm256_andnot_pd(dummy_mask,fscal);
935 /* Calculate temporary vectorial force */
936 tx = _mm256_mul_pd(fscal,dx01);
937 ty = _mm256_mul_pd(fscal,dy01);
938 tz = _mm256_mul_pd(fscal,dz01);
940 /* Update vectorial force */
941 fix0 = _mm256_add_pd(fix0,tx);
942 fiy0 = _mm256_add_pd(fiy0,ty);
943 fiz0 = _mm256_add_pd(fiz0,tz);
945 fjx1 = _mm256_add_pd(fjx1,tx);
946 fjy1 = _mm256_add_pd(fjy1,ty);
947 fjz1 = _mm256_add_pd(fjz1,tz);
949 /**************************
950 * CALCULATE INTERACTIONS *
951 **************************/
953 r02 = _mm256_mul_pd(rsq02,rinv02);
954 r02 = _mm256_andnot_pd(dummy_mask,r02);
956 /* Calculate table index by multiplying r with table scale and truncate to integer */
957 rt = _mm256_mul_pd(r02,vftabscale);
958 vfitab = _mm256_cvttpd_epi32(rt);
959 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
960 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
962 /* CUBIC SPLINE TABLE ELECTROSTATICS */
963 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
964 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
965 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
966 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
967 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
968 Heps = _mm256_mul_pd(vfeps,H);
969 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
970 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
971 velec = _mm256_mul_pd(qq02,VV);
972 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
973 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq02,FF),_mm256_mul_pd(vftabscale,rinv02)));
975 /* Update potential sum for this i atom from the interaction with this j atom. */
976 velec = _mm256_andnot_pd(dummy_mask,velec);
977 velecsum = _mm256_add_pd(velecsum,velec);
981 fscal = _mm256_andnot_pd(dummy_mask,fscal);
983 /* Calculate temporary vectorial force */
984 tx = _mm256_mul_pd(fscal,dx02);
985 ty = _mm256_mul_pd(fscal,dy02);
986 tz = _mm256_mul_pd(fscal,dz02);
988 /* Update vectorial force */
989 fix0 = _mm256_add_pd(fix0,tx);
990 fiy0 = _mm256_add_pd(fiy0,ty);
991 fiz0 = _mm256_add_pd(fiz0,tz);
993 fjx2 = _mm256_add_pd(fjx2,tx);
994 fjy2 = _mm256_add_pd(fjy2,ty);
995 fjz2 = _mm256_add_pd(fjz2,tz);
997 /**************************
998 * CALCULATE INTERACTIONS *
999 **************************/
1001 r10 = _mm256_mul_pd(rsq10,rinv10);
1002 r10 = _mm256_andnot_pd(dummy_mask,r10);
1004 /* Calculate table index by multiplying r with table scale and truncate to integer */
1005 rt = _mm256_mul_pd(r10,vftabscale);
1006 vfitab = _mm256_cvttpd_epi32(rt);
1007 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1008 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1010 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1011 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1012 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1013 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1014 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1015 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1016 Heps = _mm256_mul_pd(vfeps,H);
1017 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1018 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
1019 velec = _mm256_mul_pd(qq10,VV);
1020 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1021 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
1023 /* Update potential sum for this i atom from the interaction with this j atom. */
1024 velec = _mm256_andnot_pd(dummy_mask,velec);
1025 velecsum = _mm256_add_pd(velecsum,velec);
1029 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1031 /* Calculate temporary vectorial force */
1032 tx = _mm256_mul_pd(fscal,dx10);
1033 ty = _mm256_mul_pd(fscal,dy10);
1034 tz = _mm256_mul_pd(fscal,dz10);
1036 /* Update vectorial force */
1037 fix1 = _mm256_add_pd(fix1,tx);
1038 fiy1 = _mm256_add_pd(fiy1,ty);
1039 fiz1 = _mm256_add_pd(fiz1,tz);
1041 fjx0 = _mm256_add_pd(fjx0,tx);
1042 fjy0 = _mm256_add_pd(fjy0,ty);
1043 fjz0 = _mm256_add_pd(fjz0,tz);
1045 /**************************
1046 * CALCULATE INTERACTIONS *
1047 **************************/
1049 r11 = _mm256_mul_pd(rsq11,rinv11);
1050 r11 = _mm256_andnot_pd(dummy_mask,r11);
1052 /* Calculate table index by multiplying r with table scale and truncate to integer */
1053 rt = _mm256_mul_pd(r11,vftabscale);
1054 vfitab = _mm256_cvttpd_epi32(rt);
1055 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1056 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1058 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1059 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1060 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1061 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1062 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1063 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1064 Heps = _mm256_mul_pd(vfeps,H);
1065 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1066 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
1067 velec = _mm256_mul_pd(qq11,VV);
1068 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1069 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq11,FF),_mm256_mul_pd(vftabscale,rinv11)));
1071 /* Update potential sum for this i atom from the interaction with this j atom. */
1072 velec = _mm256_andnot_pd(dummy_mask,velec);
1073 velecsum = _mm256_add_pd(velecsum,velec);
1077 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1079 /* Calculate temporary vectorial force */
1080 tx = _mm256_mul_pd(fscal,dx11);
1081 ty = _mm256_mul_pd(fscal,dy11);
1082 tz = _mm256_mul_pd(fscal,dz11);
1084 /* Update vectorial force */
1085 fix1 = _mm256_add_pd(fix1,tx);
1086 fiy1 = _mm256_add_pd(fiy1,ty);
1087 fiz1 = _mm256_add_pd(fiz1,tz);
1089 fjx1 = _mm256_add_pd(fjx1,tx);
1090 fjy1 = _mm256_add_pd(fjy1,ty);
1091 fjz1 = _mm256_add_pd(fjz1,tz);
1093 /**************************
1094 * CALCULATE INTERACTIONS *
1095 **************************/
1097 r12 = _mm256_mul_pd(rsq12,rinv12);
1098 r12 = _mm256_andnot_pd(dummy_mask,r12);
1100 /* Calculate table index by multiplying r with table scale and truncate to integer */
1101 rt = _mm256_mul_pd(r12,vftabscale);
1102 vfitab = _mm256_cvttpd_epi32(rt);
1103 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1104 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1106 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1107 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1108 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1109 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1110 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1111 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1112 Heps = _mm256_mul_pd(vfeps,H);
1113 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1114 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
1115 velec = _mm256_mul_pd(qq12,VV);
1116 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1117 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq12,FF),_mm256_mul_pd(vftabscale,rinv12)));
1119 /* Update potential sum for this i atom from the interaction with this j atom. */
1120 velec = _mm256_andnot_pd(dummy_mask,velec);
1121 velecsum = _mm256_add_pd(velecsum,velec);
1125 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1127 /* Calculate temporary vectorial force */
1128 tx = _mm256_mul_pd(fscal,dx12);
1129 ty = _mm256_mul_pd(fscal,dy12);
1130 tz = _mm256_mul_pd(fscal,dz12);
1132 /* Update vectorial force */
1133 fix1 = _mm256_add_pd(fix1,tx);
1134 fiy1 = _mm256_add_pd(fiy1,ty);
1135 fiz1 = _mm256_add_pd(fiz1,tz);
1137 fjx2 = _mm256_add_pd(fjx2,tx);
1138 fjy2 = _mm256_add_pd(fjy2,ty);
1139 fjz2 = _mm256_add_pd(fjz2,tz);
1141 /**************************
1142 * CALCULATE INTERACTIONS *
1143 **************************/
1145 r20 = _mm256_mul_pd(rsq20,rinv20);
1146 r20 = _mm256_andnot_pd(dummy_mask,r20);
1148 /* Calculate table index by multiplying r with table scale and truncate to integer */
1149 rt = _mm256_mul_pd(r20,vftabscale);
1150 vfitab = _mm256_cvttpd_epi32(rt);
1151 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1152 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1154 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1155 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1156 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1157 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1158 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1159 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1160 Heps = _mm256_mul_pd(vfeps,H);
1161 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1162 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
1163 velec = _mm256_mul_pd(qq20,VV);
1164 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1165 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
1167 /* Update potential sum for this i atom from the interaction with this j atom. */
1168 velec = _mm256_andnot_pd(dummy_mask,velec);
1169 velecsum = _mm256_add_pd(velecsum,velec);
1173 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1175 /* Calculate temporary vectorial force */
1176 tx = _mm256_mul_pd(fscal,dx20);
1177 ty = _mm256_mul_pd(fscal,dy20);
1178 tz = _mm256_mul_pd(fscal,dz20);
1180 /* Update vectorial force */
1181 fix2 = _mm256_add_pd(fix2,tx);
1182 fiy2 = _mm256_add_pd(fiy2,ty);
1183 fiz2 = _mm256_add_pd(fiz2,tz);
1185 fjx0 = _mm256_add_pd(fjx0,tx);
1186 fjy0 = _mm256_add_pd(fjy0,ty);
1187 fjz0 = _mm256_add_pd(fjz0,tz);
1189 /**************************
1190 * CALCULATE INTERACTIONS *
1191 **************************/
1193 r21 = _mm256_mul_pd(rsq21,rinv21);
1194 r21 = _mm256_andnot_pd(dummy_mask,r21);
1196 /* Calculate table index by multiplying r with table scale and truncate to integer */
1197 rt = _mm256_mul_pd(r21,vftabscale);
1198 vfitab = _mm256_cvttpd_epi32(rt);
1199 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1200 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1202 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1203 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1204 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1205 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1206 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1207 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1208 Heps = _mm256_mul_pd(vfeps,H);
1209 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1210 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
1211 velec = _mm256_mul_pd(qq21,VV);
1212 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1213 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq21,FF),_mm256_mul_pd(vftabscale,rinv21)));
1215 /* Update potential sum for this i atom from the interaction with this j atom. */
1216 velec = _mm256_andnot_pd(dummy_mask,velec);
1217 velecsum = _mm256_add_pd(velecsum,velec);
1221 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1223 /* Calculate temporary vectorial force */
1224 tx = _mm256_mul_pd(fscal,dx21);
1225 ty = _mm256_mul_pd(fscal,dy21);
1226 tz = _mm256_mul_pd(fscal,dz21);
1228 /* Update vectorial force */
1229 fix2 = _mm256_add_pd(fix2,tx);
1230 fiy2 = _mm256_add_pd(fiy2,ty);
1231 fiz2 = _mm256_add_pd(fiz2,tz);
1233 fjx1 = _mm256_add_pd(fjx1,tx);
1234 fjy1 = _mm256_add_pd(fjy1,ty);
1235 fjz1 = _mm256_add_pd(fjz1,tz);
1237 /**************************
1238 * CALCULATE INTERACTIONS *
1239 **************************/
1241 r22 = _mm256_mul_pd(rsq22,rinv22);
1242 r22 = _mm256_andnot_pd(dummy_mask,r22);
1244 /* Calculate table index by multiplying r with table scale and truncate to integer */
1245 rt = _mm256_mul_pd(r22,vftabscale);
1246 vfitab = _mm256_cvttpd_epi32(rt);
1247 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1248 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1250 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1251 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1252 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1253 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1254 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1255 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1256 Heps = _mm256_mul_pd(vfeps,H);
1257 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1258 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
1259 velec = _mm256_mul_pd(qq22,VV);
1260 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1261 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq22,FF),_mm256_mul_pd(vftabscale,rinv22)));
1263 /* Update potential sum for this i atom from the interaction with this j atom. */
1264 velec = _mm256_andnot_pd(dummy_mask,velec);
1265 velecsum = _mm256_add_pd(velecsum,velec);
1269 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1271 /* Calculate temporary vectorial force */
1272 tx = _mm256_mul_pd(fscal,dx22);
1273 ty = _mm256_mul_pd(fscal,dy22);
1274 tz = _mm256_mul_pd(fscal,dz22);
1276 /* Update vectorial force */
1277 fix2 = _mm256_add_pd(fix2,tx);
1278 fiy2 = _mm256_add_pd(fiy2,ty);
1279 fiz2 = _mm256_add_pd(fiz2,tz);
1281 fjx2 = _mm256_add_pd(fjx2,tx);
1282 fjy2 = _mm256_add_pd(fjy2,ty);
1283 fjz2 = _mm256_add_pd(fjz2,tz);
1285 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1286 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1287 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1288 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1290 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1291 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1293 /* Inner loop uses 426 flops */
1296 /* End of innermost loop */
1298 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1299 f+i_coord_offset,fshift+i_shift_offset);
1302 /* Update potential energies */
1303 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1304 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1306 /* Increment number of inner iterations */
1307 inneriter += j_index_end - j_index_start;
1309 /* Outer loop uses 20 flops */
1312 /* Increment number of outer iterations */
1315 /* Update outer/inner flops */
1317 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*426);
1320 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_F_avx_256_double
1321 * Electrostatics interaction: CubicSplineTable
1322 * VdW interaction: CubicSplineTable
1323 * Geometry: Water3-Water3
1324 * Calculate force/pot: Force
1327 nb_kernel_ElecCSTab_VdwCSTab_GeomW3W3_F_avx_256_double
1328 (t_nblist * gmx_restrict nlist,
1329 rvec * gmx_restrict xx,
1330 rvec * gmx_restrict ff,
1331 t_forcerec * gmx_restrict fr,
1332 t_mdatoms * gmx_restrict mdatoms,
1333 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1334 t_nrnb * gmx_restrict nrnb)
1336 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1337 * just 0 for non-waters.
1338 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
1339 * jnr indices corresponding to data put in the four positions in the SIMD register.
1341 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1342 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1343 int jnrA,jnrB,jnrC,jnrD;
1344 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1345 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1346 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1347 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1348 real rcutoff_scalar;
1349 real *shiftvec,*fshift,*x,*f;
1350 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1351 real scratch[4*DIM];
1352 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1353 real * vdwioffsetptr0;
1354 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1355 real * vdwioffsetptr1;
1356 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1357 real * vdwioffsetptr2;
1358 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1359 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1360 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1361 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1362 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1363 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1364 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1365 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1366 __m256d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1367 __m256d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1368 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1369 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1370 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1371 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1372 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1373 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1374 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
1377 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1380 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
1381 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
1383 __m128i ifour = _mm_set1_epi32(4);
1384 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1386 __m256d dummy_mask,cutoff_mask;
1387 __m128 tmpmask0,tmpmask1;
1388 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1389 __m256d one = _mm256_set1_pd(1.0);
1390 __m256d two = _mm256_set1_pd(2.0);
1396 jindex = nlist->jindex;
1398 shiftidx = nlist->shift;
1400 shiftvec = fr->shift_vec[0];
1401 fshift = fr->fshift[0];
1402 facel = _mm256_set1_pd(fr->epsfac);
1403 charge = mdatoms->chargeA;
1404 nvdwtype = fr->ntype;
1405 vdwparam = fr->nbfp;
1406 vdwtype = mdatoms->typeA;
1408 vftab = kernel_data->table_elec_vdw->data;
1409 vftabscale = _mm256_set1_pd(kernel_data->table_elec_vdw->scale);
1411 /* Setup water-specific parameters */
1412 inr = nlist->iinr[0];
1413 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
1414 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1415 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1416 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1418 jq0 = _mm256_set1_pd(charge[inr+0]);
1419 jq1 = _mm256_set1_pd(charge[inr+1]);
1420 jq2 = _mm256_set1_pd(charge[inr+2]);
1421 vdwjidx0A = 2*vdwtype[inr+0];
1422 qq00 = _mm256_mul_pd(iq0,jq0);
1423 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
1424 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
1425 qq01 = _mm256_mul_pd(iq0,jq1);
1426 qq02 = _mm256_mul_pd(iq0,jq2);
1427 qq10 = _mm256_mul_pd(iq1,jq0);
1428 qq11 = _mm256_mul_pd(iq1,jq1);
1429 qq12 = _mm256_mul_pd(iq1,jq2);
1430 qq20 = _mm256_mul_pd(iq2,jq0);
1431 qq21 = _mm256_mul_pd(iq2,jq1);
1432 qq22 = _mm256_mul_pd(iq2,jq2);
1434 /* Avoid stupid compiler warnings */
1435 jnrA = jnrB = jnrC = jnrD = 0;
1436 j_coord_offsetA = 0;
1437 j_coord_offsetB = 0;
1438 j_coord_offsetC = 0;
1439 j_coord_offsetD = 0;
1444 for(iidx=0;iidx<4*DIM;iidx++)
1446 scratch[iidx] = 0.0;
1449 /* Start outer loop over neighborlists */
1450 for(iidx=0; iidx<nri; iidx++)
1452 /* Load shift vector for this list */
1453 i_shift_offset = DIM*shiftidx[iidx];
1455 /* Load limits for loop over neighbors */
1456 j_index_start = jindex[iidx];
1457 j_index_end = jindex[iidx+1];
1459 /* Get outer coordinate index */
1461 i_coord_offset = DIM*inr;
1463 /* Load i particle coords and add shift vector */
1464 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1465 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1467 fix0 = _mm256_setzero_pd();
1468 fiy0 = _mm256_setzero_pd();
1469 fiz0 = _mm256_setzero_pd();
1470 fix1 = _mm256_setzero_pd();
1471 fiy1 = _mm256_setzero_pd();
1472 fiz1 = _mm256_setzero_pd();
1473 fix2 = _mm256_setzero_pd();
1474 fiy2 = _mm256_setzero_pd();
1475 fiz2 = _mm256_setzero_pd();
1477 /* Start inner kernel loop */
1478 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1481 /* Get j neighbor index, and coordinate index */
1483 jnrB = jjnr[jidx+1];
1484 jnrC = jjnr[jidx+2];
1485 jnrD = jjnr[jidx+3];
1486 j_coord_offsetA = DIM*jnrA;
1487 j_coord_offsetB = DIM*jnrB;
1488 j_coord_offsetC = DIM*jnrC;
1489 j_coord_offsetD = DIM*jnrD;
1491 /* load j atom coordinates */
1492 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1493 x+j_coord_offsetC,x+j_coord_offsetD,
1494 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1496 /* Calculate displacement vector */
1497 dx00 = _mm256_sub_pd(ix0,jx0);
1498 dy00 = _mm256_sub_pd(iy0,jy0);
1499 dz00 = _mm256_sub_pd(iz0,jz0);
1500 dx01 = _mm256_sub_pd(ix0,jx1);
1501 dy01 = _mm256_sub_pd(iy0,jy1);
1502 dz01 = _mm256_sub_pd(iz0,jz1);
1503 dx02 = _mm256_sub_pd(ix0,jx2);
1504 dy02 = _mm256_sub_pd(iy0,jy2);
1505 dz02 = _mm256_sub_pd(iz0,jz2);
1506 dx10 = _mm256_sub_pd(ix1,jx0);
1507 dy10 = _mm256_sub_pd(iy1,jy0);
1508 dz10 = _mm256_sub_pd(iz1,jz0);
1509 dx11 = _mm256_sub_pd(ix1,jx1);
1510 dy11 = _mm256_sub_pd(iy1,jy1);
1511 dz11 = _mm256_sub_pd(iz1,jz1);
1512 dx12 = _mm256_sub_pd(ix1,jx2);
1513 dy12 = _mm256_sub_pd(iy1,jy2);
1514 dz12 = _mm256_sub_pd(iz1,jz2);
1515 dx20 = _mm256_sub_pd(ix2,jx0);
1516 dy20 = _mm256_sub_pd(iy2,jy0);
1517 dz20 = _mm256_sub_pd(iz2,jz0);
1518 dx21 = _mm256_sub_pd(ix2,jx1);
1519 dy21 = _mm256_sub_pd(iy2,jy1);
1520 dz21 = _mm256_sub_pd(iz2,jz1);
1521 dx22 = _mm256_sub_pd(ix2,jx2);
1522 dy22 = _mm256_sub_pd(iy2,jy2);
1523 dz22 = _mm256_sub_pd(iz2,jz2);
1525 /* Calculate squared distance and things based on it */
1526 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1527 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1528 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1529 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1530 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1531 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1532 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1533 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1534 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1536 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1537 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
1538 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
1539 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1540 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1541 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1542 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1543 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1544 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1546 fjx0 = _mm256_setzero_pd();
1547 fjy0 = _mm256_setzero_pd();
1548 fjz0 = _mm256_setzero_pd();
1549 fjx1 = _mm256_setzero_pd();
1550 fjy1 = _mm256_setzero_pd();
1551 fjz1 = _mm256_setzero_pd();
1552 fjx2 = _mm256_setzero_pd();
1553 fjy2 = _mm256_setzero_pd();
1554 fjz2 = _mm256_setzero_pd();
1556 /**************************
1557 * CALCULATE INTERACTIONS *
1558 **************************/
1560 r00 = _mm256_mul_pd(rsq00,rinv00);
1562 /* Calculate table index by multiplying r with table scale and truncate to integer */
1563 rt = _mm256_mul_pd(r00,vftabscale);
1564 vfitab = _mm256_cvttpd_epi32(rt);
1565 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1566 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1568 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1569 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1570 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1571 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1572 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1573 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1574 Heps = _mm256_mul_pd(vfeps,H);
1575 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1576 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1577 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
1579 /* CUBIC SPLINE TABLE DISPERSION */
1580 vfitab = _mm_add_epi32(vfitab,ifour);
1581 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1582 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1583 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1584 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1585 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1586 Heps = _mm256_mul_pd(vfeps,H);
1587 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1588 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1589 fvdw6 = _mm256_mul_pd(c6_00,FF);
1591 /* CUBIC SPLINE TABLE REPULSION */
1592 vfitab = _mm_add_epi32(vfitab,ifour);
1593 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1594 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1595 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1596 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1597 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1598 Heps = _mm256_mul_pd(vfeps,H);
1599 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1600 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1601 fvdw12 = _mm256_mul_pd(c12_00,FF);
1602 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1604 fscal = _mm256_add_pd(felec,fvdw);
1606 /* Calculate temporary vectorial force */
1607 tx = _mm256_mul_pd(fscal,dx00);
1608 ty = _mm256_mul_pd(fscal,dy00);
1609 tz = _mm256_mul_pd(fscal,dz00);
1611 /* Update vectorial force */
1612 fix0 = _mm256_add_pd(fix0,tx);
1613 fiy0 = _mm256_add_pd(fiy0,ty);
1614 fiz0 = _mm256_add_pd(fiz0,tz);
1616 fjx0 = _mm256_add_pd(fjx0,tx);
1617 fjy0 = _mm256_add_pd(fjy0,ty);
1618 fjz0 = _mm256_add_pd(fjz0,tz);
1620 /**************************
1621 * CALCULATE INTERACTIONS *
1622 **************************/
1624 r01 = _mm256_mul_pd(rsq01,rinv01);
1626 /* Calculate table index by multiplying r with table scale and truncate to integer */
1627 rt = _mm256_mul_pd(r01,vftabscale);
1628 vfitab = _mm256_cvttpd_epi32(rt);
1629 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1630 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1632 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1633 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1634 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1635 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1636 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1637 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1638 Heps = _mm256_mul_pd(vfeps,H);
1639 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1640 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1641 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq01,FF),_mm256_mul_pd(vftabscale,rinv01)));
1645 /* Calculate temporary vectorial force */
1646 tx = _mm256_mul_pd(fscal,dx01);
1647 ty = _mm256_mul_pd(fscal,dy01);
1648 tz = _mm256_mul_pd(fscal,dz01);
1650 /* Update vectorial force */
1651 fix0 = _mm256_add_pd(fix0,tx);
1652 fiy0 = _mm256_add_pd(fiy0,ty);
1653 fiz0 = _mm256_add_pd(fiz0,tz);
1655 fjx1 = _mm256_add_pd(fjx1,tx);
1656 fjy1 = _mm256_add_pd(fjy1,ty);
1657 fjz1 = _mm256_add_pd(fjz1,tz);
1659 /**************************
1660 * CALCULATE INTERACTIONS *
1661 **************************/
1663 r02 = _mm256_mul_pd(rsq02,rinv02);
1665 /* Calculate table index by multiplying r with table scale and truncate to integer */
1666 rt = _mm256_mul_pd(r02,vftabscale);
1667 vfitab = _mm256_cvttpd_epi32(rt);
1668 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1669 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1671 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1672 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1673 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1674 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1675 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1676 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1677 Heps = _mm256_mul_pd(vfeps,H);
1678 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1679 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1680 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq02,FF),_mm256_mul_pd(vftabscale,rinv02)));
1684 /* Calculate temporary vectorial force */
1685 tx = _mm256_mul_pd(fscal,dx02);
1686 ty = _mm256_mul_pd(fscal,dy02);
1687 tz = _mm256_mul_pd(fscal,dz02);
1689 /* Update vectorial force */
1690 fix0 = _mm256_add_pd(fix0,tx);
1691 fiy0 = _mm256_add_pd(fiy0,ty);
1692 fiz0 = _mm256_add_pd(fiz0,tz);
1694 fjx2 = _mm256_add_pd(fjx2,tx);
1695 fjy2 = _mm256_add_pd(fjy2,ty);
1696 fjz2 = _mm256_add_pd(fjz2,tz);
1698 /**************************
1699 * CALCULATE INTERACTIONS *
1700 **************************/
1702 r10 = _mm256_mul_pd(rsq10,rinv10);
1704 /* Calculate table index by multiplying r with table scale and truncate to integer */
1705 rt = _mm256_mul_pd(r10,vftabscale);
1706 vfitab = _mm256_cvttpd_epi32(rt);
1707 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1708 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1710 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1711 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1712 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1713 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1714 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1715 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1716 Heps = _mm256_mul_pd(vfeps,H);
1717 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1718 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1719 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
1723 /* Calculate temporary vectorial force */
1724 tx = _mm256_mul_pd(fscal,dx10);
1725 ty = _mm256_mul_pd(fscal,dy10);
1726 tz = _mm256_mul_pd(fscal,dz10);
1728 /* Update vectorial force */
1729 fix1 = _mm256_add_pd(fix1,tx);
1730 fiy1 = _mm256_add_pd(fiy1,ty);
1731 fiz1 = _mm256_add_pd(fiz1,tz);
1733 fjx0 = _mm256_add_pd(fjx0,tx);
1734 fjy0 = _mm256_add_pd(fjy0,ty);
1735 fjz0 = _mm256_add_pd(fjz0,tz);
1737 /**************************
1738 * CALCULATE INTERACTIONS *
1739 **************************/
1741 r11 = _mm256_mul_pd(rsq11,rinv11);
1743 /* Calculate table index by multiplying r with table scale and truncate to integer */
1744 rt = _mm256_mul_pd(r11,vftabscale);
1745 vfitab = _mm256_cvttpd_epi32(rt);
1746 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1747 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1749 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1750 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1751 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1752 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1753 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1754 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1755 Heps = _mm256_mul_pd(vfeps,H);
1756 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1757 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1758 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq11,FF),_mm256_mul_pd(vftabscale,rinv11)));
1762 /* Calculate temporary vectorial force */
1763 tx = _mm256_mul_pd(fscal,dx11);
1764 ty = _mm256_mul_pd(fscal,dy11);
1765 tz = _mm256_mul_pd(fscal,dz11);
1767 /* Update vectorial force */
1768 fix1 = _mm256_add_pd(fix1,tx);
1769 fiy1 = _mm256_add_pd(fiy1,ty);
1770 fiz1 = _mm256_add_pd(fiz1,tz);
1772 fjx1 = _mm256_add_pd(fjx1,tx);
1773 fjy1 = _mm256_add_pd(fjy1,ty);
1774 fjz1 = _mm256_add_pd(fjz1,tz);
1776 /**************************
1777 * CALCULATE INTERACTIONS *
1778 **************************/
1780 r12 = _mm256_mul_pd(rsq12,rinv12);
1782 /* Calculate table index by multiplying r with table scale and truncate to integer */
1783 rt = _mm256_mul_pd(r12,vftabscale);
1784 vfitab = _mm256_cvttpd_epi32(rt);
1785 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1786 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1788 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1789 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1790 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1791 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1792 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1793 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1794 Heps = _mm256_mul_pd(vfeps,H);
1795 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1796 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1797 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq12,FF),_mm256_mul_pd(vftabscale,rinv12)));
1801 /* Calculate temporary vectorial force */
1802 tx = _mm256_mul_pd(fscal,dx12);
1803 ty = _mm256_mul_pd(fscal,dy12);
1804 tz = _mm256_mul_pd(fscal,dz12);
1806 /* Update vectorial force */
1807 fix1 = _mm256_add_pd(fix1,tx);
1808 fiy1 = _mm256_add_pd(fiy1,ty);
1809 fiz1 = _mm256_add_pd(fiz1,tz);
1811 fjx2 = _mm256_add_pd(fjx2,tx);
1812 fjy2 = _mm256_add_pd(fjy2,ty);
1813 fjz2 = _mm256_add_pd(fjz2,tz);
1815 /**************************
1816 * CALCULATE INTERACTIONS *
1817 **************************/
1819 r20 = _mm256_mul_pd(rsq20,rinv20);
1821 /* Calculate table index by multiplying r with table scale and truncate to integer */
1822 rt = _mm256_mul_pd(r20,vftabscale);
1823 vfitab = _mm256_cvttpd_epi32(rt);
1824 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1825 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1827 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1828 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1829 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1830 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1831 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1832 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1833 Heps = _mm256_mul_pd(vfeps,H);
1834 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1835 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1836 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
1840 /* Calculate temporary vectorial force */
1841 tx = _mm256_mul_pd(fscal,dx20);
1842 ty = _mm256_mul_pd(fscal,dy20);
1843 tz = _mm256_mul_pd(fscal,dz20);
1845 /* Update vectorial force */
1846 fix2 = _mm256_add_pd(fix2,tx);
1847 fiy2 = _mm256_add_pd(fiy2,ty);
1848 fiz2 = _mm256_add_pd(fiz2,tz);
1850 fjx0 = _mm256_add_pd(fjx0,tx);
1851 fjy0 = _mm256_add_pd(fjy0,ty);
1852 fjz0 = _mm256_add_pd(fjz0,tz);
1854 /**************************
1855 * CALCULATE INTERACTIONS *
1856 **************************/
1858 r21 = _mm256_mul_pd(rsq21,rinv21);
1860 /* Calculate table index by multiplying r with table scale and truncate to integer */
1861 rt = _mm256_mul_pd(r21,vftabscale);
1862 vfitab = _mm256_cvttpd_epi32(rt);
1863 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1864 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1866 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1867 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1868 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1869 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1870 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1871 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1872 Heps = _mm256_mul_pd(vfeps,H);
1873 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1874 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1875 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq21,FF),_mm256_mul_pd(vftabscale,rinv21)));
1879 /* Calculate temporary vectorial force */
1880 tx = _mm256_mul_pd(fscal,dx21);
1881 ty = _mm256_mul_pd(fscal,dy21);
1882 tz = _mm256_mul_pd(fscal,dz21);
1884 /* Update vectorial force */
1885 fix2 = _mm256_add_pd(fix2,tx);
1886 fiy2 = _mm256_add_pd(fiy2,ty);
1887 fiz2 = _mm256_add_pd(fiz2,tz);
1889 fjx1 = _mm256_add_pd(fjx1,tx);
1890 fjy1 = _mm256_add_pd(fjy1,ty);
1891 fjz1 = _mm256_add_pd(fjz1,tz);
1893 /**************************
1894 * CALCULATE INTERACTIONS *
1895 **************************/
1897 r22 = _mm256_mul_pd(rsq22,rinv22);
1899 /* Calculate table index by multiplying r with table scale and truncate to integer */
1900 rt = _mm256_mul_pd(r22,vftabscale);
1901 vfitab = _mm256_cvttpd_epi32(rt);
1902 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1903 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1905 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1906 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1907 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1908 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1909 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1910 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1911 Heps = _mm256_mul_pd(vfeps,H);
1912 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1913 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1914 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq22,FF),_mm256_mul_pd(vftabscale,rinv22)));
1918 /* Calculate temporary vectorial force */
1919 tx = _mm256_mul_pd(fscal,dx22);
1920 ty = _mm256_mul_pd(fscal,dy22);
1921 tz = _mm256_mul_pd(fscal,dz22);
1923 /* Update vectorial force */
1924 fix2 = _mm256_add_pd(fix2,tx);
1925 fiy2 = _mm256_add_pd(fiy2,ty);
1926 fiz2 = _mm256_add_pd(fiz2,tz);
1928 fjx2 = _mm256_add_pd(fjx2,tx);
1929 fjy2 = _mm256_add_pd(fjy2,ty);
1930 fjz2 = _mm256_add_pd(fjz2,tz);
1932 fjptrA = f+j_coord_offsetA;
1933 fjptrB = f+j_coord_offsetB;
1934 fjptrC = f+j_coord_offsetC;
1935 fjptrD = f+j_coord_offsetD;
1937 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1938 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1940 /* Inner loop uses 373 flops */
1943 if(jidx<j_index_end)
1946 /* Get j neighbor index, and coordinate index */
1947 jnrlistA = jjnr[jidx];
1948 jnrlistB = jjnr[jidx+1];
1949 jnrlistC = jjnr[jidx+2];
1950 jnrlistD = jjnr[jidx+3];
1951 /* Sign of each element will be negative for non-real atoms.
1952 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1953 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1955 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1957 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1958 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1959 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1961 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1962 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1963 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1964 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1965 j_coord_offsetA = DIM*jnrA;
1966 j_coord_offsetB = DIM*jnrB;
1967 j_coord_offsetC = DIM*jnrC;
1968 j_coord_offsetD = DIM*jnrD;
1970 /* load j atom coordinates */
1971 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1972 x+j_coord_offsetC,x+j_coord_offsetD,
1973 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1975 /* Calculate displacement vector */
1976 dx00 = _mm256_sub_pd(ix0,jx0);
1977 dy00 = _mm256_sub_pd(iy0,jy0);
1978 dz00 = _mm256_sub_pd(iz0,jz0);
1979 dx01 = _mm256_sub_pd(ix0,jx1);
1980 dy01 = _mm256_sub_pd(iy0,jy1);
1981 dz01 = _mm256_sub_pd(iz0,jz1);
1982 dx02 = _mm256_sub_pd(ix0,jx2);
1983 dy02 = _mm256_sub_pd(iy0,jy2);
1984 dz02 = _mm256_sub_pd(iz0,jz2);
1985 dx10 = _mm256_sub_pd(ix1,jx0);
1986 dy10 = _mm256_sub_pd(iy1,jy0);
1987 dz10 = _mm256_sub_pd(iz1,jz0);
1988 dx11 = _mm256_sub_pd(ix1,jx1);
1989 dy11 = _mm256_sub_pd(iy1,jy1);
1990 dz11 = _mm256_sub_pd(iz1,jz1);
1991 dx12 = _mm256_sub_pd(ix1,jx2);
1992 dy12 = _mm256_sub_pd(iy1,jy2);
1993 dz12 = _mm256_sub_pd(iz1,jz2);
1994 dx20 = _mm256_sub_pd(ix2,jx0);
1995 dy20 = _mm256_sub_pd(iy2,jy0);
1996 dz20 = _mm256_sub_pd(iz2,jz0);
1997 dx21 = _mm256_sub_pd(ix2,jx1);
1998 dy21 = _mm256_sub_pd(iy2,jy1);
1999 dz21 = _mm256_sub_pd(iz2,jz1);
2000 dx22 = _mm256_sub_pd(ix2,jx2);
2001 dy22 = _mm256_sub_pd(iy2,jy2);
2002 dz22 = _mm256_sub_pd(iz2,jz2);
2004 /* Calculate squared distance and things based on it */
2005 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
2006 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
2007 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
2008 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
2009 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
2010 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
2011 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
2012 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
2013 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
2015 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
2016 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
2017 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
2018 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
2019 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
2020 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
2021 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
2022 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
2023 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
2025 fjx0 = _mm256_setzero_pd();
2026 fjy0 = _mm256_setzero_pd();
2027 fjz0 = _mm256_setzero_pd();
2028 fjx1 = _mm256_setzero_pd();
2029 fjy1 = _mm256_setzero_pd();
2030 fjz1 = _mm256_setzero_pd();
2031 fjx2 = _mm256_setzero_pd();
2032 fjy2 = _mm256_setzero_pd();
2033 fjz2 = _mm256_setzero_pd();
2035 /**************************
2036 * CALCULATE INTERACTIONS *
2037 **************************/
2039 r00 = _mm256_mul_pd(rsq00,rinv00);
2040 r00 = _mm256_andnot_pd(dummy_mask,r00);
2042 /* Calculate table index by multiplying r with table scale and truncate to integer */
2043 rt = _mm256_mul_pd(r00,vftabscale);
2044 vfitab = _mm256_cvttpd_epi32(rt);
2045 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2046 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2048 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2049 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2050 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2051 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2052 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2053 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2054 Heps = _mm256_mul_pd(vfeps,H);
2055 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2056 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2057 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
2059 /* CUBIC SPLINE TABLE DISPERSION */
2060 vfitab = _mm_add_epi32(vfitab,ifour);
2061 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2062 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2063 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2064 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2065 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2066 Heps = _mm256_mul_pd(vfeps,H);
2067 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2068 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2069 fvdw6 = _mm256_mul_pd(c6_00,FF);
2071 /* CUBIC SPLINE TABLE REPULSION */
2072 vfitab = _mm_add_epi32(vfitab,ifour);
2073 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2074 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2075 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2076 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2077 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2078 Heps = _mm256_mul_pd(vfeps,H);
2079 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2080 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2081 fvdw12 = _mm256_mul_pd(c12_00,FF);
2082 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
2084 fscal = _mm256_add_pd(felec,fvdw);
2086 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2088 /* Calculate temporary vectorial force */
2089 tx = _mm256_mul_pd(fscal,dx00);
2090 ty = _mm256_mul_pd(fscal,dy00);
2091 tz = _mm256_mul_pd(fscal,dz00);
2093 /* Update vectorial force */
2094 fix0 = _mm256_add_pd(fix0,tx);
2095 fiy0 = _mm256_add_pd(fiy0,ty);
2096 fiz0 = _mm256_add_pd(fiz0,tz);
2098 fjx0 = _mm256_add_pd(fjx0,tx);
2099 fjy0 = _mm256_add_pd(fjy0,ty);
2100 fjz0 = _mm256_add_pd(fjz0,tz);
2102 /**************************
2103 * CALCULATE INTERACTIONS *
2104 **************************/
2106 r01 = _mm256_mul_pd(rsq01,rinv01);
2107 r01 = _mm256_andnot_pd(dummy_mask,r01);
2109 /* Calculate table index by multiplying r with table scale and truncate to integer */
2110 rt = _mm256_mul_pd(r01,vftabscale);
2111 vfitab = _mm256_cvttpd_epi32(rt);
2112 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2113 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2115 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2116 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2117 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2118 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2119 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2120 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2121 Heps = _mm256_mul_pd(vfeps,H);
2122 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2123 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2124 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq01,FF),_mm256_mul_pd(vftabscale,rinv01)));
2128 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2130 /* Calculate temporary vectorial force */
2131 tx = _mm256_mul_pd(fscal,dx01);
2132 ty = _mm256_mul_pd(fscal,dy01);
2133 tz = _mm256_mul_pd(fscal,dz01);
2135 /* Update vectorial force */
2136 fix0 = _mm256_add_pd(fix0,tx);
2137 fiy0 = _mm256_add_pd(fiy0,ty);
2138 fiz0 = _mm256_add_pd(fiz0,tz);
2140 fjx1 = _mm256_add_pd(fjx1,tx);
2141 fjy1 = _mm256_add_pd(fjy1,ty);
2142 fjz1 = _mm256_add_pd(fjz1,tz);
2144 /**************************
2145 * CALCULATE INTERACTIONS *
2146 **************************/
2148 r02 = _mm256_mul_pd(rsq02,rinv02);
2149 r02 = _mm256_andnot_pd(dummy_mask,r02);
2151 /* Calculate table index by multiplying r with table scale and truncate to integer */
2152 rt = _mm256_mul_pd(r02,vftabscale);
2153 vfitab = _mm256_cvttpd_epi32(rt);
2154 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2155 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2157 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2158 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2159 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2160 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2161 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2162 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2163 Heps = _mm256_mul_pd(vfeps,H);
2164 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2165 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2166 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq02,FF),_mm256_mul_pd(vftabscale,rinv02)));
2170 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2172 /* Calculate temporary vectorial force */
2173 tx = _mm256_mul_pd(fscal,dx02);
2174 ty = _mm256_mul_pd(fscal,dy02);
2175 tz = _mm256_mul_pd(fscal,dz02);
2177 /* Update vectorial force */
2178 fix0 = _mm256_add_pd(fix0,tx);
2179 fiy0 = _mm256_add_pd(fiy0,ty);
2180 fiz0 = _mm256_add_pd(fiz0,tz);
2182 fjx2 = _mm256_add_pd(fjx2,tx);
2183 fjy2 = _mm256_add_pd(fjy2,ty);
2184 fjz2 = _mm256_add_pd(fjz2,tz);
2186 /**************************
2187 * CALCULATE INTERACTIONS *
2188 **************************/
2190 r10 = _mm256_mul_pd(rsq10,rinv10);
2191 r10 = _mm256_andnot_pd(dummy_mask,r10);
2193 /* Calculate table index by multiplying r with table scale and truncate to integer */
2194 rt = _mm256_mul_pd(r10,vftabscale);
2195 vfitab = _mm256_cvttpd_epi32(rt);
2196 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2197 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2199 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2200 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2201 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2202 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2203 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2204 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2205 Heps = _mm256_mul_pd(vfeps,H);
2206 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2207 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2208 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
2212 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2214 /* Calculate temporary vectorial force */
2215 tx = _mm256_mul_pd(fscal,dx10);
2216 ty = _mm256_mul_pd(fscal,dy10);
2217 tz = _mm256_mul_pd(fscal,dz10);
2219 /* Update vectorial force */
2220 fix1 = _mm256_add_pd(fix1,tx);
2221 fiy1 = _mm256_add_pd(fiy1,ty);
2222 fiz1 = _mm256_add_pd(fiz1,tz);
2224 fjx0 = _mm256_add_pd(fjx0,tx);
2225 fjy0 = _mm256_add_pd(fjy0,ty);
2226 fjz0 = _mm256_add_pd(fjz0,tz);
2228 /**************************
2229 * CALCULATE INTERACTIONS *
2230 **************************/
2232 r11 = _mm256_mul_pd(rsq11,rinv11);
2233 r11 = _mm256_andnot_pd(dummy_mask,r11);
2235 /* Calculate table index by multiplying r with table scale and truncate to integer */
2236 rt = _mm256_mul_pd(r11,vftabscale);
2237 vfitab = _mm256_cvttpd_epi32(rt);
2238 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2239 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2241 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2242 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2243 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2244 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2245 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2246 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2247 Heps = _mm256_mul_pd(vfeps,H);
2248 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2249 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2250 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq11,FF),_mm256_mul_pd(vftabscale,rinv11)));
2254 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2256 /* Calculate temporary vectorial force */
2257 tx = _mm256_mul_pd(fscal,dx11);
2258 ty = _mm256_mul_pd(fscal,dy11);
2259 tz = _mm256_mul_pd(fscal,dz11);
2261 /* Update vectorial force */
2262 fix1 = _mm256_add_pd(fix1,tx);
2263 fiy1 = _mm256_add_pd(fiy1,ty);
2264 fiz1 = _mm256_add_pd(fiz1,tz);
2266 fjx1 = _mm256_add_pd(fjx1,tx);
2267 fjy1 = _mm256_add_pd(fjy1,ty);
2268 fjz1 = _mm256_add_pd(fjz1,tz);
2270 /**************************
2271 * CALCULATE INTERACTIONS *
2272 **************************/
2274 r12 = _mm256_mul_pd(rsq12,rinv12);
2275 r12 = _mm256_andnot_pd(dummy_mask,r12);
2277 /* Calculate table index by multiplying r with table scale and truncate to integer */
2278 rt = _mm256_mul_pd(r12,vftabscale);
2279 vfitab = _mm256_cvttpd_epi32(rt);
2280 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2281 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2283 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2284 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2285 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2286 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2287 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2288 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2289 Heps = _mm256_mul_pd(vfeps,H);
2290 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2291 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2292 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq12,FF),_mm256_mul_pd(vftabscale,rinv12)));
2296 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2298 /* Calculate temporary vectorial force */
2299 tx = _mm256_mul_pd(fscal,dx12);
2300 ty = _mm256_mul_pd(fscal,dy12);
2301 tz = _mm256_mul_pd(fscal,dz12);
2303 /* Update vectorial force */
2304 fix1 = _mm256_add_pd(fix1,tx);
2305 fiy1 = _mm256_add_pd(fiy1,ty);
2306 fiz1 = _mm256_add_pd(fiz1,tz);
2308 fjx2 = _mm256_add_pd(fjx2,tx);
2309 fjy2 = _mm256_add_pd(fjy2,ty);
2310 fjz2 = _mm256_add_pd(fjz2,tz);
2312 /**************************
2313 * CALCULATE INTERACTIONS *
2314 **************************/
2316 r20 = _mm256_mul_pd(rsq20,rinv20);
2317 r20 = _mm256_andnot_pd(dummy_mask,r20);
2319 /* Calculate table index by multiplying r with table scale and truncate to integer */
2320 rt = _mm256_mul_pd(r20,vftabscale);
2321 vfitab = _mm256_cvttpd_epi32(rt);
2322 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2323 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2325 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2326 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2327 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2328 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2329 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2330 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2331 Heps = _mm256_mul_pd(vfeps,H);
2332 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2333 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2334 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
2338 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2340 /* Calculate temporary vectorial force */
2341 tx = _mm256_mul_pd(fscal,dx20);
2342 ty = _mm256_mul_pd(fscal,dy20);
2343 tz = _mm256_mul_pd(fscal,dz20);
2345 /* Update vectorial force */
2346 fix2 = _mm256_add_pd(fix2,tx);
2347 fiy2 = _mm256_add_pd(fiy2,ty);
2348 fiz2 = _mm256_add_pd(fiz2,tz);
2350 fjx0 = _mm256_add_pd(fjx0,tx);
2351 fjy0 = _mm256_add_pd(fjy0,ty);
2352 fjz0 = _mm256_add_pd(fjz0,tz);
2354 /**************************
2355 * CALCULATE INTERACTIONS *
2356 **************************/
2358 r21 = _mm256_mul_pd(rsq21,rinv21);
2359 r21 = _mm256_andnot_pd(dummy_mask,r21);
2361 /* Calculate table index by multiplying r with table scale and truncate to integer */
2362 rt = _mm256_mul_pd(r21,vftabscale);
2363 vfitab = _mm256_cvttpd_epi32(rt);
2364 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2365 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2367 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2368 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2369 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2370 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2371 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2372 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2373 Heps = _mm256_mul_pd(vfeps,H);
2374 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2375 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2376 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq21,FF),_mm256_mul_pd(vftabscale,rinv21)));
2380 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2382 /* Calculate temporary vectorial force */
2383 tx = _mm256_mul_pd(fscal,dx21);
2384 ty = _mm256_mul_pd(fscal,dy21);
2385 tz = _mm256_mul_pd(fscal,dz21);
2387 /* Update vectorial force */
2388 fix2 = _mm256_add_pd(fix2,tx);
2389 fiy2 = _mm256_add_pd(fiy2,ty);
2390 fiz2 = _mm256_add_pd(fiz2,tz);
2392 fjx1 = _mm256_add_pd(fjx1,tx);
2393 fjy1 = _mm256_add_pd(fjy1,ty);
2394 fjz1 = _mm256_add_pd(fjz1,tz);
2396 /**************************
2397 * CALCULATE INTERACTIONS *
2398 **************************/
2400 r22 = _mm256_mul_pd(rsq22,rinv22);
2401 r22 = _mm256_andnot_pd(dummy_mask,r22);
2403 /* Calculate table index by multiplying r with table scale and truncate to integer */
2404 rt = _mm256_mul_pd(r22,vftabscale);
2405 vfitab = _mm256_cvttpd_epi32(rt);
2406 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2407 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
2409 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2410 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2411 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2412 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2413 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2414 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2415 Heps = _mm256_mul_pd(vfeps,H);
2416 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2417 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2418 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq22,FF),_mm256_mul_pd(vftabscale,rinv22)));
2422 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2424 /* Calculate temporary vectorial force */
2425 tx = _mm256_mul_pd(fscal,dx22);
2426 ty = _mm256_mul_pd(fscal,dy22);
2427 tz = _mm256_mul_pd(fscal,dz22);
2429 /* Update vectorial force */
2430 fix2 = _mm256_add_pd(fix2,tx);
2431 fiy2 = _mm256_add_pd(fiy2,ty);
2432 fiz2 = _mm256_add_pd(fiz2,tz);
2434 fjx2 = _mm256_add_pd(fjx2,tx);
2435 fjy2 = _mm256_add_pd(fjy2,ty);
2436 fjz2 = _mm256_add_pd(fjz2,tz);
2438 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2439 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2440 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2441 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2443 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
2444 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2446 /* Inner loop uses 382 flops */
2449 /* End of innermost loop */
2451 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
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 18 flops */
2460 /* Increment number of outer iterations */
2463 /* Update outer/inner flops */
2465 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*382);