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36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_avx_256_single.h"
48 #include "kernelutil_x86_avx_256_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3W3_VF_avx_256_single
52 * Electrostatics interaction: Ewald
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water3-Water3
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwCSTab_GeomW3W3_VF_avx_256_single
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,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight 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 jnrE,jnrF,jnrG,jnrH;
76 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
77 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
85 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 real * vdwioffsetptr1;
89 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 real * vdwioffsetptr2;
91 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
93 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
94 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
95 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
96 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
97 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
98 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
99 __m256 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
100 __m256 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
101 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
102 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
103 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
104 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
105 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
106 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
107 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
110 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
113 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
114 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
116 __m128i vfitab_lo,vfitab_hi;
117 __m128i ifour = _mm_set1_epi32(4);
118 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
121 __m128i ewitab_lo,ewitab_hi;
122 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
123 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
125 __m256 dummy_mask,cutoff_mask;
126 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
127 __m256 one = _mm256_set1_ps(1.0);
128 __m256 two = _mm256_set1_ps(2.0);
134 jindex = nlist->jindex;
136 shiftidx = nlist->shift;
138 shiftvec = fr->shift_vec[0];
139 fshift = fr->fshift[0];
140 facel = _mm256_set1_ps(fr->epsfac);
141 charge = mdatoms->chargeA;
142 nvdwtype = fr->ntype;
144 vdwtype = mdatoms->typeA;
146 vftab = kernel_data->table_vdw->data;
147 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
149 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
150 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
151 beta2 = _mm256_mul_ps(beta,beta);
152 beta3 = _mm256_mul_ps(beta,beta2);
154 ewtab = fr->ic->tabq_coul_FDV0;
155 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
156 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
158 /* Setup water-specific parameters */
159 inr = nlist->iinr[0];
160 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
161 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
162 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
163 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
165 jq0 = _mm256_set1_ps(charge[inr+0]);
166 jq1 = _mm256_set1_ps(charge[inr+1]);
167 jq2 = _mm256_set1_ps(charge[inr+2]);
168 vdwjidx0A = 2*vdwtype[inr+0];
169 qq00 = _mm256_mul_ps(iq0,jq0);
170 c6_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
171 c12_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
172 qq01 = _mm256_mul_ps(iq0,jq1);
173 qq02 = _mm256_mul_ps(iq0,jq2);
174 qq10 = _mm256_mul_ps(iq1,jq0);
175 qq11 = _mm256_mul_ps(iq1,jq1);
176 qq12 = _mm256_mul_ps(iq1,jq2);
177 qq20 = _mm256_mul_ps(iq2,jq0);
178 qq21 = _mm256_mul_ps(iq2,jq1);
179 qq22 = _mm256_mul_ps(iq2,jq2);
181 /* Avoid stupid compiler warnings */
182 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
195 for(iidx=0;iidx<4*DIM;iidx++)
200 /* Start outer loop over neighborlists */
201 for(iidx=0; iidx<nri; iidx++)
203 /* Load shift vector for this list */
204 i_shift_offset = DIM*shiftidx[iidx];
206 /* Load limits for loop over neighbors */
207 j_index_start = jindex[iidx];
208 j_index_end = jindex[iidx+1];
210 /* Get outer coordinate index */
212 i_coord_offset = DIM*inr;
214 /* Load i particle coords and add shift vector */
215 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
216 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
218 fix0 = _mm256_setzero_ps();
219 fiy0 = _mm256_setzero_ps();
220 fiz0 = _mm256_setzero_ps();
221 fix1 = _mm256_setzero_ps();
222 fiy1 = _mm256_setzero_ps();
223 fiz1 = _mm256_setzero_ps();
224 fix2 = _mm256_setzero_ps();
225 fiy2 = _mm256_setzero_ps();
226 fiz2 = _mm256_setzero_ps();
228 /* Reset potential sums */
229 velecsum = _mm256_setzero_ps();
230 vvdwsum = _mm256_setzero_ps();
232 /* Start inner kernel loop */
233 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
236 /* Get j neighbor index, and coordinate index */
245 j_coord_offsetA = DIM*jnrA;
246 j_coord_offsetB = DIM*jnrB;
247 j_coord_offsetC = DIM*jnrC;
248 j_coord_offsetD = DIM*jnrD;
249 j_coord_offsetE = DIM*jnrE;
250 j_coord_offsetF = DIM*jnrF;
251 j_coord_offsetG = DIM*jnrG;
252 j_coord_offsetH = DIM*jnrH;
254 /* load j atom coordinates */
255 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
256 x+j_coord_offsetC,x+j_coord_offsetD,
257 x+j_coord_offsetE,x+j_coord_offsetF,
258 x+j_coord_offsetG,x+j_coord_offsetH,
259 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
261 /* Calculate displacement vector */
262 dx00 = _mm256_sub_ps(ix0,jx0);
263 dy00 = _mm256_sub_ps(iy0,jy0);
264 dz00 = _mm256_sub_ps(iz0,jz0);
265 dx01 = _mm256_sub_ps(ix0,jx1);
266 dy01 = _mm256_sub_ps(iy0,jy1);
267 dz01 = _mm256_sub_ps(iz0,jz1);
268 dx02 = _mm256_sub_ps(ix0,jx2);
269 dy02 = _mm256_sub_ps(iy0,jy2);
270 dz02 = _mm256_sub_ps(iz0,jz2);
271 dx10 = _mm256_sub_ps(ix1,jx0);
272 dy10 = _mm256_sub_ps(iy1,jy0);
273 dz10 = _mm256_sub_ps(iz1,jz0);
274 dx11 = _mm256_sub_ps(ix1,jx1);
275 dy11 = _mm256_sub_ps(iy1,jy1);
276 dz11 = _mm256_sub_ps(iz1,jz1);
277 dx12 = _mm256_sub_ps(ix1,jx2);
278 dy12 = _mm256_sub_ps(iy1,jy2);
279 dz12 = _mm256_sub_ps(iz1,jz2);
280 dx20 = _mm256_sub_ps(ix2,jx0);
281 dy20 = _mm256_sub_ps(iy2,jy0);
282 dz20 = _mm256_sub_ps(iz2,jz0);
283 dx21 = _mm256_sub_ps(ix2,jx1);
284 dy21 = _mm256_sub_ps(iy2,jy1);
285 dz21 = _mm256_sub_ps(iz2,jz1);
286 dx22 = _mm256_sub_ps(ix2,jx2);
287 dy22 = _mm256_sub_ps(iy2,jy2);
288 dz22 = _mm256_sub_ps(iz2,jz2);
290 /* Calculate squared distance and things based on it */
291 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
292 rsq01 = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
293 rsq02 = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
294 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
295 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
296 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
297 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
298 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
299 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
301 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
302 rinv01 = gmx_mm256_invsqrt_ps(rsq01);
303 rinv02 = gmx_mm256_invsqrt_ps(rsq02);
304 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
305 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
306 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
307 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
308 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
309 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
311 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
312 rinvsq01 = _mm256_mul_ps(rinv01,rinv01);
313 rinvsq02 = _mm256_mul_ps(rinv02,rinv02);
314 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
315 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
316 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
317 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
318 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
319 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
321 fjx0 = _mm256_setzero_ps();
322 fjy0 = _mm256_setzero_ps();
323 fjz0 = _mm256_setzero_ps();
324 fjx1 = _mm256_setzero_ps();
325 fjy1 = _mm256_setzero_ps();
326 fjz1 = _mm256_setzero_ps();
327 fjx2 = _mm256_setzero_ps();
328 fjy2 = _mm256_setzero_ps();
329 fjz2 = _mm256_setzero_ps();
331 /**************************
332 * CALCULATE INTERACTIONS *
333 **************************/
335 r00 = _mm256_mul_ps(rsq00,rinv00);
337 /* Calculate table index by multiplying r with table scale and truncate to integer */
338 rt = _mm256_mul_ps(r00,vftabscale);
339 vfitab = _mm256_cvttps_epi32(rt);
340 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
341 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
342 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
343 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
344 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
345 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
347 /* EWALD ELECTROSTATICS */
349 /* Analytical PME correction */
350 zeta2 = _mm256_mul_ps(beta2,rsq00);
351 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
352 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
353 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
354 felec = _mm256_mul_ps(qq00,felec);
355 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
356 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
357 velec = _mm256_sub_ps(rinv00,pmecorrV);
358 velec = _mm256_mul_ps(qq00,velec);
360 /* CUBIC SPLINE TABLE DISPERSION */
361 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
362 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
363 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
364 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
365 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
366 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
367 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
368 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
369 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
370 Heps = _mm256_mul_ps(vfeps,H);
371 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
372 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
373 vvdw6 = _mm256_mul_ps(c6_00,VV);
374 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
375 fvdw6 = _mm256_mul_ps(c6_00,FF);
377 /* CUBIC SPLINE TABLE REPULSION */
378 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
379 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
380 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
381 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
382 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
383 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
384 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
385 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
386 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
387 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
388 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
389 Heps = _mm256_mul_ps(vfeps,H);
390 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
391 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
392 vvdw12 = _mm256_mul_ps(c12_00,VV);
393 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
394 fvdw12 = _mm256_mul_ps(c12_00,FF);
395 vvdw = _mm256_add_ps(vvdw12,vvdw6);
396 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
398 /* Update potential sum for this i atom from the interaction with this j atom. */
399 velecsum = _mm256_add_ps(velecsum,velec);
400 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
402 fscal = _mm256_add_ps(felec,fvdw);
404 /* Calculate temporary vectorial force */
405 tx = _mm256_mul_ps(fscal,dx00);
406 ty = _mm256_mul_ps(fscal,dy00);
407 tz = _mm256_mul_ps(fscal,dz00);
409 /* Update vectorial force */
410 fix0 = _mm256_add_ps(fix0,tx);
411 fiy0 = _mm256_add_ps(fiy0,ty);
412 fiz0 = _mm256_add_ps(fiz0,tz);
414 fjx0 = _mm256_add_ps(fjx0,tx);
415 fjy0 = _mm256_add_ps(fjy0,ty);
416 fjz0 = _mm256_add_ps(fjz0,tz);
418 /**************************
419 * CALCULATE INTERACTIONS *
420 **************************/
422 r01 = _mm256_mul_ps(rsq01,rinv01);
424 /* EWALD ELECTROSTATICS */
426 /* Analytical PME correction */
427 zeta2 = _mm256_mul_ps(beta2,rsq01);
428 rinv3 = _mm256_mul_ps(rinvsq01,rinv01);
429 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
430 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
431 felec = _mm256_mul_ps(qq01,felec);
432 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
433 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
434 velec = _mm256_sub_ps(rinv01,pmecorrV);
435 velec = _mm256_mul_ps(qq01,velec);
437 /* Update potential sum for this i atom from the interaction with this j atom. */
438 velecsum = _mm256_add_ps(velecsum,velec);
442 /* Calculate temporary vectorial force */
443 tx = _mm256_mul_ps(fscal,dx01);
444 ty = _mm256_mul_ps(fscal,dy01);
445 tz = _mm256_mul_ps(fscal,dz01);
447 /* Update vectorial force */
448 fix0 = _mm256_add_ps(fix0,tx);
449 fiy0 = _mm256_add_ps(fiy0,ty);
450 fiz0 = _mm256_add_ps(fiz0,tz);
452 fjx1 = _mm256_add_ps(fjx1,tx);
453 fjy1 = _mm256_add_ps(fjy1,ty);
454 fjz1 = _mm256_add_ps(fjz1,tz);
456 /**************************
457 * CALCULATE INTERACTIONS *
458 **************************/
460 r02 = _mm256_mul_ps(rsq02,rinv02);
462 /* EWALD ELECTROSTATICS */
464 /* Analytical PME correction */
465 zeta2 = _mm256_mul_ps(beta2,rsq02);
466 rinv3 = _mm256_mul_ps(rinvsq02,rinv02);
467 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
468 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
469 felec = _mm256_mul_ps(qq02,felec);
470 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
471 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
472 velec = _mm256_sub_ps(rinv02,pmecorrV);
473 velec = _mm256_mul_ps(qq02,velec);
475 /* Update potential sum for this i atom from the interaction with this j atom. */
476 velecsum = _mm256_add_ps(velecsum,velec);
480 /* Calculate temporary vectorial force */
481 tx = _mm256_mul_ps(fscal,dx02);
482 ty = _mm256_mul_ps(fscal,dy02);
483 tz = _mm256_mul_ps(fscal,dz02);
485 /* Update vectorial force */
486 fix0 = _mm256_add_ps(fix0,tx);
487 fiy0 = _mm256_add_ps(fiy0,ty);
488 fiz0 = _mm256_add_ps(fiz0,tz);
490 fjx2 = _mm256_add_ps(fjx2,tx);
491 fjy2 = _mm256_add_ps(fjy2,ty);
492 fjz2 = _mm256_add_ps(fjz2,tz);
494 /**************************
495 * CALCULATE INTERACTIONS *
496 **************************/
498 r10 = _mm256_mul_ps(rsq10,rinv10);
500 /* EWALD ELECTROSTATICS */
502 /* Analytical PME correction */
503 zeta2 = _mm256_mul_ps(beta2,rsq10);
504 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
505 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
506 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
507 felec = _mm256_mul_ps(qq10,felec);
508 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
509 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
510 velec = _mm256_sub_ps(rinv10,pmecorrV);
511 velec = _mm256_mul_ps(qq10,velec);
513 /* Update potential sum for this i atom from the interaction with this j atom. */
514 velecsum = _mm256_add_ps(velecsum,velec);
518 /* Calculate temporary vectorial force */
519 tx = _mm256_mul_ps(fscal,dx10);
520 ty = _mm256_mul_ps(fscal,dy10);
521 tz = _mm256_mul_ps(fscal,dz10);
523 /* Update vectorial force */
524 fix1 = _mm256_add_ps(fix1,tx);
525 fiy1 = _mm256_add_ps(fiy1,ty);
526 fiz1 = _mm256_add_ps(fiz1,tz);
528 fjx0 = _mm256_add_ps(fjx0,tx);
529 fjy0 = _mm256_add_ps(fjy0,ty);
530 fjz0 = _mm256_add_ps(fjz0,tz);
532 /**************************
533 * CALCULATE INTERACTIONS *
534 **************************/
536 r11 = _mm256_mul_ps(rsq11,rinv11);
538 /* EWALD ELECTROSTATICS */
540 /* Analytical PME correction */
541 zeta2 = _mm256_mul_ps(beta2,rsq11);
542 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
543 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
544 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
545 felec = _mm256_mul_ps(qq11,felec);
546 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
547 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
548 velec = _mm256_sub_ps(rinv11,pmecorrV);
549 velec = _mm256_mul_ps(qq11,velec);
551 /* Update potential sum for this i atom from the interaction with this j atom. */
552 velecsum = _mm256_add_ps(velecsum,velec);
556 /* Calculate temporary vectorial force */
557 tx = _mm256_mul_ps(fscal,dx11);
558 ty = _mm256_mul_ps(fscal,dy11);
559 tz = _mm256_mul_ps(fscal,dz11);
561 /* Update vectorial force */
562 fix1 = _mm256_add_ps(fix1,tx);
563 fiy1 = _mm256_add_ps(fiy1,ty);
564 fiz1 = _mm256_add_ps(fiz1,tz);
566 fjx1 = _mm256_add_ps(fjx1,tx);
567 fjy1 = _mm256_add_ps(fjy1,ty);
568 fjz1 = _mm256_add_ps(fjz1,tz);
570 /**************************
571 * CALCULATE INTERACTIONS *
572 **************************/
574 r12 = _mm256_mul_ps(rsq12,rinv12);
576 /* EWALD ELECTROSTATICS */
578 /* Analytical PME correction */
579 zeta2 = _mm256_mul_ps(beta2,rsq12);
580 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
581 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
582 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
583 felec = _mm256_mul_ps(qq12,felec);
584 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
585 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
586 velec = _mm256_sub_ps(rinv12,pmecorrV);
587 velec = _mm256_mul_ps(qq12,velec);
589 /* Update potential sum for this i atom from the interaction with this j atom. */
590 velecsum = _mm256_add_ps(velecsum,velec);
594 /* Calculate temporary vectorial force */
595 tx = _mm256_mul_ps(fscal,dx12);
596 ty = _mm256_mul_ps(fscal,dy12);
597 tz = _mm256_mul_ps(fscal,dz12);
599 /* Update vectorial force */
600 fix1 = _mm256_add_ps(fix1,tx);
601 fiy1 = _mm256_add_ps(fiy1,ty);
602 fiz1 = _mm256_add_ps(fiz1,tz);
604 fjx2 = _mm256_add_ps(fjx2,tx);
605 fjy2 = _mm256_add_ps(fjy2,ty);
606 fjz2 = _mm256_add_ps(fjz2,tz);
608 /**************************
609 * CALCULATE INTERACTIONS *
610 **************************/
612 r20 = _mm256_mul_ps(rsq20,rinv20);
614 /* EWALD ELECTROSTATICS */
616 /* Analytical PME correction */
617 zeta2 = _mm256_mul_ps(beta2,rsq20);
618 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
619 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
620 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
621 felec = _mm256_mul_ps(qq20,felec);
622 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
623 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
624 velec = _mm256_sub_ps(rinv20,pmecorrV);
625 velec = _mm256_mul_ps(qq20,velec);
627 /* Update potential sum for this i atom from the interaction with this j atom. */
628 velecsum = _mm256_add_ps(velecsum,velec);
632 /* Calculate temporary vectorial force */
633 tx = _mm256_mul_ps(fscal,dx20);
634 ty = _mm256_mul_ps(fscal,dy20);
635 tz = _mm256_mul_ps(fscal,dz20);
637 /* Update vectorial force */
638 fix2 = _mm256_add_ps(fix2,tx);
639 fiy2 = _mm256_add_ps(fiy2,ty);
640 fiz2 = _mm256_add_ps(fiz2,tz);
642 fjx0 = _mm256_add_ps(fjx0,tx);
643 fjy0 = _mm256_add_ps(fjy0,ty);
644 fjz0 = _mm256_add_ps(fjz0,tz);
646 /**************************
647 * CALCULATE INTERACTIONS *
648 **************************/
650 r21 = _mm256_mul_ps(rsq21,rinv21);
652 /* EWALD ELECTROSTATICS */
654 /* Analytical PME correction */
655 zeta2 = _mm256_mul_ps(beta2,rsq21);
656 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
657 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
658 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
659 felec = _mm256_mul_ps(qq21,felec);
660 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
661 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
662 velec = _mm256_sub_ps(rinv21,pmecorrV);
663 velec = _mm256_mul_ps(qq21,velec);
665 /* Update potential sum for this i atom from the interaction with this j atom. */
666 velecsum = _mm256_add_ps(velecsum,velec);
670 /* Calculate temporary vectorial force */
671 tx = _mm256_mul_ps(fscal,dx21);
672 ty = _mm256_mul_ps(fscal,dy21);
673 tz = _mm256_mul_ps(fscal,dz21);
675 /* Update vectorial force */
676 fix2 = _mm256_add_ps(fix2,tx);
677 fiy2 = _mm256_add_ps(fiy2,ty);
678 fiz2 = _mm256_add_ps(fiz2,tz);
680 fjx1 = _mm256_add_ps(fjx1,tx);
681 fjy1 = _mm256_add_ps(fjy1,ty);
682 fjz1 = _mm256_add_ps(fjz1,tz);
684 /**************************
685 * CALCULATE INTERACTIONS *
686 **************************/
688 r22 = _mm256_mul_ps(rsq22,rinv22);
690 /* EWALD ELECTROSTATICS */
692 /* Analytical PME correction */
693 zeta2 = _mm256_mul_ps(beta2,rsq22);
694 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
695 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
696 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
697 felec = _mm256_mul_ps(qq22,felec);
698 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
699 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
700 velec = _mm256_sub_ps(rinv22,pmecorrV);
701 velec = _mm256_mul_ps(qq22,velec);
703 /* Update potential sum for this i atom from the interaction with this j atom. */
704 velecsum = _mm256_add_ps(velecsum,velec);
708 /* Calculate temporary vectorial force */
709 tx = _mm256_mul_ps(fscal,dx22);
710 ty = _mm256_mul_ps(fscal,dy22);
711 tz = _mm256_mul_ps(fscal,dz22);
713 /* Update vectorial force */
714 fix2 = _mm256_add_ps(fix2,tx);
715 fiy2 = _mm256_add_ps(fiy2,ty);
716 fiz2 = _mm256_add_ps(fiz2,tz);
718 fjx2 = _mm256_add_ps(fjx2,tx);
719 fjy2 = _mm256_add_ps(fjy2,ty);
720 fjz2 = _mm256_add_ps(fjz2,tz);
722 fjptrA = f+j_coord_offsetA;
723 fjptrB = f+j_coord_offsetB;
724 fjptrC = f+j_coord_offsetC;
725 fjptrD = f+j_coord_offsetD;
726 fjptrE = f+j_coord_offsetE;
727 fjptrF = f+j_coord_offsetF;
728 fjptrG = f+j_coord_offsetG;
729 fjptrH = f+j_coord_offsetH;
731 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
732 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
734 /* Inner loop uses 790 flops */
740 /* Get j neighbor index, and coordinate index */
741 jnrlistA = jjnr[jidx];
742 jnrlistB = jjnr[jidx+1];
743 jnrlistC = jjnr[jidx+2];
744 jnrlistD = jjnr[jidx+3];
745 jnrlistE = jjnr[jidx+4];
746 jnrlistF = jjnr[jidx+5];
747 jnrlistG = jjnr[jidx+6];
748 jnrlistH = jjnr[jidx+7];
749 /* Sign of each element will be negative for non-real atoms.
750 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
751 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
753 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
754 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
756 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
757 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
758 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
759 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
760 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
761 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
762 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
763 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
764 j_coord_offsetA = DIM*jnrA;
765 j_coord_offsetB = DIM*jnrB;
766 j_coord_offsetC = DIM*jnrC;
767 j_coord_offsetD = DIM*jnrD;
768 j_coord_offsetE = DIM*jnrE;
769 j_coord_offsetF = DIM*jnrF;
770 j_coord_offsetG = DIM*jnrG;
771 j_coord_offsetH = DIM*jnrH;
773 /* load j atom coordinates */
774 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
775 x+j_coord_offsetC,x+j_coord_offsetD,
776 x+j_coord_offsetE,x+j_coord_offsetF,
777 x+j_coord_offsetG,x+j_coord_offsetH,
778 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
780 /* Calculate displacement vector */
781 dx00 = _mm256_sub_ps(ix0,jx0);
782 dy00 = _mm256_sub_ps(iy0,jy0);
783 dz00 = _mm256_sub_ps(iz0,jz0);
784 dx01 = _mm256_sub_ps(ix0,jx1);
785 dy01 = _mm256_sub_ps(iy0,jy1);
786 dz01 = _mm256_sub_ps(iz0,jz1);
787 dx02 = _mm256_sub_ps(ix0,jx2);
788 dy02 = _mm256_sub_ps(iy0,jy2);
789 dz02 = _mm256_sub_ps(iz0,jz2);
790 dx10 = _mm256_sub_ps(ix1,jx0);
791 dy10 = _mm256_sub_ps(iy1,jy0);
792 dz10 = _mm256_sub_ps(iz1,jz0);
793 dx11 = _mm256_sub_ps(ix1,jx1);
794 dy11 = _mm256_sub_ps(iy1,jy1);
795 dz11 = _mm256_sub_ps(iz1,jz1);
796 dx12 = _mm256_sub_ps(ix1,jx2);
797 dy12 = _mm256_sub_ps(iy1,jy2);
798 dz12 = _mm256_sub_ps(iz1,jz2);
799 dx20 = _mm256_sub_ps(ix2,jx0);
800 dy20 = _mm256_sub_ps(iy2,jy0);
801 dz20 = _mm256_sub_ps(iz2,jz0);
802 dx21 = _mm256_sub_ps(ix2,jx1);
803 dy21 = _mm256_sub_ps(iy2,jy1);
804 dz21 = _mm256_sub_ps(iz2,jz1);
805 dx22 = _mm256_sub_ps(ix2,jx2);
806 dy22 = _mm256_sub_ps(iy2,jy2);
807 dz22 = _mm256_sub_ps(iz2,jz2);
809 /* Calculate squared distance and things based on it */
810 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
811 rsq01 = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
812 rsq02 = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
813 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
814 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
815 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
816 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
817 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
818 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
820 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
821 rinv01 = gmx_mm256_invsqrt_ps(rsq01);
822 rinv02 = gmx_mm256_invsqrt_ps(rsq02);
823 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
824 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
825 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
826 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
827 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
828 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
830 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
831 rinvsq01 = _mm256_mul_ps(rinv01,rinv01);
832 rinvsq02 = _mm256_mul_ps(rinv02,rinv02);
833 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
834 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
835 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
836 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
837 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
838 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
840 fjx0 = _mm256_setzero_ps();
841 fjy0 = _mm256_setzero_ps();
842 fjz0 = _mm256_setzero_ps();
843 fjx1 = _mm256_setzero_ps();
844 fjy1 = _mm256_setzero_ps();
845 fjz1 = _mm256_setzero_ps();
846 fjx2 = _mm256_setzero_ps();
847 fjy2 = _mm256_setzero_ps();
848 fjz2 = _mm256_setzero_ps();
850 /**************************
851 * CALCULATE INTERACTIONS *
852 **************************/
854 r00 = _mm256_mul_ps(rsq00,rinv00);
855 r00 = _mm256_andnot_ps(dummy_mask,r00);
857 /* Calculate table index by multiplying r with table scale and truncate to integer */
858 rt = _mm256_mul_ps(r00,vftabscale);
859 vfitab = _mm256_cvttps_epi32(rt);
860 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
861 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
862 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
863 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
864 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
865 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
867 /* EWALD ELECTROSTATICS */
869 /* Analytical PME correction */
870 zeta2 = _mm256_mul_ps(beta2,rsq00);
871 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
872 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
873 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
874 felec = _mm256_mul_ps(qq00,felec);
875 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
876 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
877 velec = _mm256_sub_ps(rinv00,pmecorrV);
878 velec = _mm256_mul_ps(qq00,velec);
880 /* CUBIC SPLINE TABLE DISPERSION */
881 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
882 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
883 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
884 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
885 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
886 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
887 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
888 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
889 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
890 Heps = _mm256_mul_ps(vfeps,H);
891 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
892 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
893 vvdw6 = _mm256_mul_ps(c6_00,VV);
894 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
895 fvdw6 = _mm256_mul_ps(c6_00,FF);
897 /* CUBIC SPLINE TABLE REPULSION */
898 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
899 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
900 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
901 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
902 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
903 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
904 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
905 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
906 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
907 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
908 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
909 Heps = _mm256_mul_ps(vfeps,H);
910 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
911 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
912 vvdw12 = _mm256_mul_ps(c12_00,VV);
913 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
914 fvdw12 = _mm256_mul_ps(c12_00,FF);
915 vvdw = _mm256_add_ps(vvdw12,vvdw6);
916 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
918 /* Update potential sum for this i atom from the interaction with this j atom. */
919 velec = _mm256_andnot_ps(dummy_mask,velec);
920 velecsum = _mm256_add_ps(velecsum,velec);
921 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
922 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
924 fscal = _mm256_add_ps(felec,fvdw);
926 fscal = _mm256_andnot_ps(dummy_mask,fscal);
928 /* Calculate temporary vectorial force */
929 tx = _mm256_mul_ps(fscal,dx00);
930 ty = _mm256_mul_ps(fscal,dy00);
931 tz = _mm256_mul_ps(fscal,dz00);
933 /* Update vectorial force */
934 fix0 = _mm256_add_ps(fix0,tx);
935 fiy0 = _mm256_add_ps(fiy0,ty);
936 fiz0 = _mm256_add_ps(fiz0,tz);
938 fjx0 = _mm256_add_ps(fjx0,tx);
939 fjy0 = _mm256_add_ps(fjy0,ty);
940 fjz0 = _mm256_add_ps(fjz0,tz);
942 /**************************
943 * CALCULATE INTERACTIONS *
944 **************************/
946 r01 = _mm256_mul_ps(rsq01,rinv01);
947 r01 = _mm256_andnot_ps(dummy_mask,r01);
949 /* EWALD ELECTROSTATICS */
951 /* Analytical PME correction */
952 zeta2 = _mm256_mul_ps(beta2,rsq01);
953 rinv3 = _mm256_mul_ps(rinvsq01,rinv01);
954 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
955 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
956 felec = _mm256_mul_ps(qq01,felec);
957 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
958 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
959 velec = _mm256_sub_ps(rinv01,pmecorrV);
960 velec = _mm256_mul_ps(qq01,velec);
962 /* Update potential sum for this i atom from the interaction with this j atom. */
963 velec = _mm256_andnot_ps(dummy_mask,velec);
964 velecsum = _mm256_add_ps(velecsum,velec);
968 fscal = _mm256_andnot_ps(dummy_mask,fscal);
970 /* Calculate temporary vectorial force */
971 tx = _mm256_mul_ps(fscal,dx01);
972 ty = _mm256_mul_ps(fscal,dy01);
973 tz = _mm256_mul_ps(fscal,dz01);
975 /* Update vectorial force */
976 fix0 = _mm256_add_ps(fix0,tx);
977 fiy0 = _mm256_add_ps(fiy0,ty);
978 fiz0 = _mm256_add_ps(fiz0,tz);
980 fjx1 = _mm256_add_ps(fjx1,tx);
981 fjy1 = _mm256_add_ps(fjy1,ty);
982 fjz1 = _mm256_add_ps(fjz1,tz);
984 /**************************
985 * CALCULATE INTERACTIONS *
986 **************************/
988 r02 = _mm256_mul_ps(rsq02,rinv02);
989 r02 = _mm256_andnot_ps(dummy_mask,r02);
991 /* EWALD ELECTROSTATICS */
993 /* Analytical PME correction */
994 zeta2 = _mm256_mul_ps(beta2,rsq02);
995 rinv3 = _mm256_mul_ps(rinvsq02,rinv02);
996 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
997 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
998 felec = _mm256_mul_ps(qq02,felec);
999 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1000 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1001 velec = _mm256_sub_ps(rinv02,pmecorrV);
1002 velec = _mm256_mul_ps(qq02,velec);
1004 /* Update potential sum for this i atom from the interaction with this j atom. */
1005 velec = _mm256_andnot_ps(dummy_mask,velec);
1006 velecsum = _mm256_add_ps(velecsum,velec);
1010 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1012 /* Calculate temporary vectorial force */
1013 tx = _mm256_mul_ps(fscal,dx02);
1014 ty = _mm256_mul_ps(fscal,dy02);
1015 tz = _mm256_mul_ps(fscal,dz02);
1017 /* Update vectorial force */
1018 fix0 = _mm256_add_ps(fix0,tx);
1019 fiy0 = _mm256_add_ps(fiy0,ty);
1020 fiz0 = _mm256_add_ps(fiz0,tz);
1022 fjx2 = _mm256_add_ps(fjx2,tx);
1023 fjy2 = _mm256_add_ps(fjy2,ty);
1024 fjz2 = _mm256_add_ps(fjz2,tz);
1026 /**************************
1027 * CALCULATE INTERACTIONS *
1028 **************************/
1030 r10 = _mm256_mul_ps(rsq10,rinv10);
1031 r10 = _mm256_andnot_ps(dummy_mask,r10);
1033 /* EWALD ELECTROSTATICS */
1035 /* Analytical PME correction */
1036 zeta2 = _mm256_mul_ps(beta2,rsq10);
1037 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
1038 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1039 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1040 felec = _mm256_mul_ps(qq10,felec);
1041 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1042 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1043 velec = _mm256_sub_ps(rinv10,pmecorrV);
1044 velec = _mm256_mul_ps(qq10,velec);
1046 /* Update potential sum for this i atom from the interaction with this j atom. */
1047 velec = _mm256_andnot_ps(dummy_mask,velec);
1048 velecsum = _mm256_add_ps(velecsum,velec);
1052 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1054 /* Calculate temporary vectorial force */
1055 tx = _mm256_mul_ps(fscal,dx10);
1056 ty = _mm256_mul_ps(fscal,dy10);
1057 tz = _mm256_mul_ps(fscal,dz10);
1059 /* Update vectorial force */
1060 fix1 = _mm256_add_ps(fix1,tx);
1061 fiy1 = _mm256_add_ps(fiy1,ty);
1062 fiz1 = _mm256_add_ps(fiz1,tz);
1064 fjx0 = _mm256_add_ps(fjx0,tx);
1065 fjy0 = _mm256_add_ps(fjy0,ty);
1066 fjz0 = _mm256_add_ps(fjz0,tz);
1068 /**************************
1069 * CALCULATE INTERACTIONS *
1070 **************************/
1072 r11 = _mm256_mul_ps(rsq11,rinv11);
1073 r11 = _mm256_andnot_ps(dummy_mask,r11);
1075 /* EWALD ELECTROSTATICS */
1077 /* Analytical PME correction */
1078 zeta2 = _mm256_mul_ps(beta2,rsq11);
1079 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
1080 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1081 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1082 felec = _mm256_mul_ps(qq11,felec);
1083 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1084 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1085 velec = _mm256_sub_ps(rinv11,pmecorrV);
1086 velec = _mm256_mul_ps(qq11,velec);
1088 /* Update potential sum for this i atom from the interaction with this j atom. */
1089 velec = _mm256_andnot_ps(dummy_mask,velec);
1090 velecsum = _mm256_add_ps(velecsum,velec);
1094 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1096 /* Calculate temporary vectorial force */
1097 tx = _mm256_mul_ps(fscal,dx11);
1098 ty = _mm256_mul_ps(fscal,dy11);
1099 tz = _mm256_mul_ps(fscal,dz11);
1101 /* Update vectorial force */
1102 fix1 = _mm256_add_ps(fix1,tx);
1103 fiy1 = _mm256_add_ps(fiy1,ty);
1104 fiz1 = _mm256_add_ps(fiz1,tz);
1106 fjx1 = _mm256_add_ps(fjx1,tx);
1107 fjy1 = _mm256_add_ps(fjy1,ty);
1108 fjz1 = _mm256_add_ps(fjz1,tz);
1110 /**************************
1111 * CALCULATE INTERACTIONS *
1112 **************************/
1114 r12 = _mm256_mul_ps(rsq12,rinv12);
1115 r12 = _mm256_andnot_ps(dummy_mask,r12);
1117 /* EWALD ELECTROSTATICS */
1119 /* Analytical PME correction */
1120 zeta2 = _mm256_mul_ps(beta2,rsq12);
1121 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
1122 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1123 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1124 felec = _mm256_mul_ps(qq12,felec);
1125 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1126 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1127 velec = _mm256_sub_ps(rinv12,pmecorrV);
1128 velec = _mm256_mul_ps(qq12,velec);
1130 /* Update potential sum for this i atom from the interaction with this j atom. */
1131 velec = _mm256_andnot_ps(dummy_mask,velec);
1132 velecsum = _mm256_add_ps(velecsum,velec);
1136 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1138 /* Calculate temporary vectorial force */
1139 tx = _mm256_mul_ps(fscal,dx12);
1140 ty = _mm256_mul_ps(fscal,dy12);
1141 tz = _mm256_mul_ps(fscal,dz12);
1143 /* Update vectorial force */
1144 fix1 = _mm256_add_ps(fix1,tx);
1145 fiy1 = _mm256_add_ps(fiy1,ty);
1146 fiz1 = _mm256_add_ps(fiz1,tz);
1148 fjx2 = _mm256_add_ps(fjx2,tx);
1149 fjy2 = _mm256_add_ps(fjy2,ty);
1150 fjz2 = _mm256_add_ps(fjz2,tz);
1152 /**************************
1153 * CALCULATE INTERACTIONS *
1154 **************************/
1156 r20 = _mm256_mul_ps(rsq20,rinv20);
1157 r20 = _mm256_andnot_ps(dummy_mask,r20);
1159 /* EWALD ELECTROSTATICS */
1161 /* Analytical PME correction */
1162 zeta2 = _mm256_mul_ps(beta2,rsq20);
1163 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
1164 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1165 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1166 felec = _mm256_mul_ps(qq20,felec);
1167 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1168 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1169 velec = _mm256_sub_ps(rinv20,pmecorrV);
1170 velec = _mm256_mul_ps(qq20,velec);
1172 /* Update potential sum for this i atom from the interaction with this j atom. */
1173 velec = _mm256_andnot_ps(dummy_mask,velec);
1174 velecsum = _mm256_add_ps(velecsum,velec);
1178 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1180 /* Calculate temporary vectorial force */
1181 tx = _mm256_mul_ps(fscal,dx20);
1182 ty = _mm256_mul_ps(fscal,dy20);
1183 tz = _mm256_mul_ps(fscal,dz20);
1185 /* Update vectorial force */
1186 fix2 = _mm256_add_ps(fix2,tx);
1187 fiy2 = _mm256_add_ps(fiy2,ty);
1188 fiz2 = _mm256_add_ps(fiz2,tz);
1190 fjx0 = _mm256_add_ps(fjx0,tx);
1191 fjy0 = _mm256_add_ps(fjy0,ty);
1192 fjz0 = _mm256_add_ps(fjz0,tz);
1194 /**************************
1195 * CALCULATE INTERACTIONS *
1196 **************************/
1198 r21 = _mm256_mul_ps(rsq21,rinv21);
1199 r21 = _mm256_andnot_ps(dummy_mask,r21);
1201 /* EWALD ELECTROSTATICS */
1203 /* Analytical PME correction */
1204 zeta2 = _mm256_mul_ps(beta2,rsq21);
1205 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
1206 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1207 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1208 felec = _mm256_mul_ps(qq21,felec);
1209 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1210 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1211 velec = _mm256_sub_ps(rinv21,pmecorrV);
1212 velec = _mm256_mul_ps(qq21,velec);
1214 /* Update potential sum for this i atom from the interaction with this j atom. */
1215 velec = _mm256_andnot_ps(dummy_mask,velec);
1216 velecsum = _mm256_add_ps(velecsum,velec);
1220 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1222 /* Calculate temporary vectorial force */
1223 tx = _mm256_mul_ps(fscal,dx21);
1224 ty = _mm256_mul_ps(fscal,dy21);
1225 tz = _mm256_mul_ps(fscal,dz21);
1227 /* Update vectorial force */
1228 fix2 = _mm256_add_ps(fix2,tx);
1229 fiy2 = _mm256_add_ps(fiy2,ty);
1230 fiz2 = _mm256_add_ps(fiz2,tz);
1232 fjx1 = _mm256_add_ps(fjx1,tx);
1233 fjy1 = _mm256_add_ps(fjy1,ty);
1234 fjz1 = _mm256_add_ps(fjz1,tz);
1236 /**************************
1237 * CALCULATE INTERACTIONS *
1238 **************************/
1240 r22 = _mm256_mul_ps(rsq22,rinv22);
1241 r22 = _mm256_andnot_ps(dummy_mask,r22);
1243 /* EWALD ELECTROSTATICS */
1245 /* Analytical PME correction */
1246 zeta2 = _mm256_mul_ps(beta2,rsq22);
1247 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
1248 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1249 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1250 felec = _mm256_mul_ps(qq22,felec);
1251 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1252 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1253 velec = _mm256_sub_ps(rinv22,pmecorrV);
1254 velec = _mm256_mul_ps(qq22,velec);
1256 /* Update potential sum for this i atom from the interaction with this j atom. */
1257 velec = _mm256_andnot_ps(dummy_mask,velec);
1258 velecsum = _mm256_add_ps(velecsum,velec);
1262 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1264 /* Calculate temporary vectorial force */
1265 tx = _mm256_mul_ps(fscal,dx22);
1266 ty = _mm256_mul_ps(fscal,dy22);
1267 tz = _mm256_mul_ps(fscal,dz22);
1269 /* Update vectorial force */
1270 fix2 = _mm256_add_ps(fix2,tx);
1271 fiy2 = _mm256_add_ps(fiy2,ty);
1272 fiz2 = _mm256_add_ps(fiz2,tz);
1274 fjx2 = _mm256_add_ps(fjx2,tx);
1275 fjy2 = _mm256_add_ps(fjy2,ty);
1276 fjz2 = _mm256_add_ps(fjz2,tz);
1278 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1279 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1280 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1281 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1282 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1283 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1284 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1285 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1287 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1288 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1290 /* Inner loop uses 799 flops */
1293 /* End of innermost loop */
1295 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1296 f+i_coord_offset,fshift+i_shift_offset);
1299 /* Update potential energies */
1300 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1301 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1303 /* Increment number of inner iterations */
1304 inneriter += j_index_end - j_index_start;
1306 /* Outer loop uses 20 flops */
1309 /* Increment number of outer iterations */
1312 /* Update outer/inner flops */
1314 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*799);
1317 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3W3_F_avx_256_single
1318 * Electrostatics interaction: Ewald
1319 * VdW interaction: CubicSplineTable
1320 * Geometry: Water3-Water3
1321 * Calculate force/pot: Force
1324 nb_kernel_ElecEw_VdwCSTab_GeomW3W3_F_avx_256_single
1325 (t_nblist * gmx_restrict nlist,
1326 rvec * gmx_restrict xx,
1327 rvec * gmx_restrict ff,
1328 t_forcerec * gmx_restrict fr,
1329 t_mdatoms * gmx_restrict mdatoms,
1330 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1331 t_nrnb * gmx_restrict nrnb)
1333 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1334 * just 0 for non-waters.
1335 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1336 * jnr indices corresponding to data put in the four positions in the SIMD register.
1338 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1339 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1340 int jnrA,jnrB,jnrC,jnrD;
1341 int jnrE,jnrF,jnrG,jnrH;
1342 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1343 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1344 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1345 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1346 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1347 real rcutoff_scalar;
1348 real *shiftvec,*fshift,*x,*f;
1349 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1350 real scratch[4*DIM];
1351 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1352 real * vdwioffsetptr0;
1353 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1354 real * vdwioffsetptr1;
1355 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1356 real * vdwioffsetptr2;
1357 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1358 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
1359 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1360 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1361 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1362 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1363 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1364 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1365 __m256 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1366 __m256 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1367 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1368 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1369 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1370 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1371 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1372 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1373 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
1376 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1379 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
1380 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
1382 __m128i vfitab_lo,vfitab_hi;
1383 __m128i ifour = _mm_set1_epi32(4);
1384 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1387 __m128i ewitab_lo,ewitab_hi;
1388 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1389 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1391 __m256 dummy_mask,cutoff_mask;
1392 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1393 __m256 one = _mm256_set1_ps(1.0);
1394 __m256 two = _mm256_set1_ps(2.0);
1400 jindex = nlist->jindex;
1402 shiftidx = nlist->shift;
1404 shiftvec = fr->shift_vec[0];
1405 fshift = fr->fshift[0];
1406 facel = _mm256_set1_ps(fr->epsfac);
1407 charge = mdatoms->chargeA;
1408 nvdwtype = fr->ntype;
1409 vdwparam = fr->nbfp;
1410 vdwtype = mdatoms->typeA;
1412 vftab = kernel_data->table_vdw->data;
1413 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
1415 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
1416 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
1417 beta2 = _mm256_mul_ps(beta,beta);
1418 beta3 = _mm256_mul_ps(beta,beta2);
1420 ewtab = fr->ic->tabq_coul_F;
1421 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
1422 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
1424 /* Setup water-specific parameters */
1425 inr = nlist->iinr[0];
1426 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
1427 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1428 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1429 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1431 jq0 = _mm256_set1_ps(charge[inr+0]);
1432 jq1 = _mm256_set1_ps(charge[inr+1]);
1433 jq2 = _mm256_set1_ps(charge[inr+2]);
1434 vdwjidx0A = 2*vdwtype[inr+0];
1435 qq00 = _mm256_mul_ps(iq0,jq0);
1436 c6_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
1437 c12_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
1438 qq01 = _mm256_mul_ps(iq0,jq1);
1439 qq02 = _mm256_mul_ps(iq0,jq2);
1440 qq10 = _mm256_mul_ps(iq1,jq0);
1441 qq11 = _mm256_mul_ps(iq1,jq1);
1442 qq12 = _mm256_mul_ps(iq1,jq2);
1443 qq20 = _mm256_mul_ps(iq2,jq0);
1444 qq21 = _mm256_mul_ps(iq2,jq1);
1445 qq22 = _mm256_mul_ps(iq2,jq2);
1447 /* Avoid stupid compiler warnings */
1448 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1449 j_coord_offsetA = 0;
1450 j_coord_offsetB = 0;
1451 j_coord_offsetC = 0;
1452 j_coord_offsetD = 0;
1453 j_coord_offsetE = 0;
1454 j_coord_offsetF = 0;
1455 j_coord_offsetG = 0;
1456 j_coord_offsetH = 0;
1461 for(iidx=0;iidx<4*DIM;iidx++)
1463 scratch[iidx] = 0.0;
1466 /* Start outer loop over neighborlists */
1467 for(iidx=0; iidx<nri; iidx++)
1469 /* Load shift vector for this list */
1470 i_shift_offset = DIM*shiftidx[iidx];
1472 /* Load limits for loop over neighbors */
1473 j_index_start = jindex[iidx];
1474 j_index_end = jindex[iidx+1];
1476 /* Get outer coordinate index */
1478 i_coord_offset = DIM*inr;
1480 /* Load i particle coords and add shift vector */
1481 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1482 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1484 fix0 = _mm256_setzero_ps();
1485 fiy0 = _mm256_setzero_ps();
1486 fiz0 = _mm256_setzero_ps();
1487 fix1 = _mm256_setzero_ps();
1488 fiy1 = _mm256_setzero_ps();
1489 fiz1 = _mm256_setzero_ps();
1490 fix2 = _mm256_setzero_ps();
1491 fiy2 = _mm256_setzero_ps();
1492 fiz2 = _mm256_setzero_ps();
1494 /* Start inner kernel loop */
1495 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1498 /* Get j neighbor index, and coordinate index */
1500 jnrB = jjnr[jidx+1];
1501 jnrC = jjnr[jidx+2];
1502 jnrD = jjnr[jidx+3];
1503 jnrE = jjnr[jidx+4];
1504 jnrF = jjnr[jidx+5];
1505 jnrG = jjnr[jidx+6];
1506 jnrH = jjnr[jidx+7];
1507 j_coord_offsetA = DIM*jnrA;
1508 j_coord_offsetB = DIM*jnrB;
1509 j_coord_offsetC = DIM*jnrC;
1510 j_coord_offsetD = DIM*jnrD;
1511 j_coord_offsetE = DIM*jnrE;
1512 j_coord_offsetF = DIM*jnrF;
1513 j_coord_offsetG = DIM*jnrG;
1514 j_coord_offsetH = DIM*jnrH;
1516 /* load j atom coordinates */
1517 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1518 x+j_coord_offsetC,x+j_coord_offsetD,
1519 x+j_coord_offsetE,x+j_coord_offsetF,
1520 x+j_coord_offsetG,x+j_coord_offsetH,
1521 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1523 /* Calculate displacement vector */
1524 dx00 = _mm256_sub_ps(ix0,jx0);
1525 dy00 = _mm256_sub_ps(iy0,jy0);
1526 dz00 = _mm256_sub_ps(iz0,jz0);
1527 dx01 = _mm256_sub_ps(ix0,jx1);
1528 dy01 = _mm256_sub_ps(iy0,jy1);
1529 dz01 = _mm256_sub_ps(iz0,jz1);
1530 dx02 = _mm256_sub_ps(ix0,jx2);
1531 dy02 = _mm256_sub_ps(iy0,jy2);
1532 dz02 = _mm256_sub_ps(iz0,jz2);
1533 dx10 = _mm256_sub_ps(ix1,jx0);
1534 dy10 = _mm256_sub_ps(iy1,jy0);
1535 dz10 = _mm256_sub_ps(iz1,jz0);
1536 dx11 = _mm256_sub_ps(ix1,jx1);
1537 dy11 = _mm256_sub_ps(iy1,jy1);
1538 dz11 = _mm256_sub_ps(iz1,jz1);
1539 dx12 = _mm256_sub_ps(ix1,jx2);
1540 dy12 = _mm256_sub_ps(iy1,jy2);
1541 dz12 = _mm256_sub_ps(iz1,jz2);
1542 dx20 = _mm256_sub_ps(ix2,jx0);
1543 dy20 = _mm256_sub_ps(iy2,jy0);
1544 dz20 = _mm256_sub_ps(iz2,jz0);
1545 dx21 = _mm256_sub_ps(ix2,jx1);
1546 dy21 = _mm256_sub_ps(iy2,jy1);
1547 dz21 = _mm256_sub_ps(iz2,jz1);
1548 dx22 = _mm256_sub_ps(ix2,jx2);
1549 dy22 = _mm256_sub_ps(iy2,jy2);
1550 dz22 = _mm256_sub_ps(iz2,jz2);
1552 /* Calculate squared distance and things based on it */
1553 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1554 rsq01 = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
1555 rsq02 = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
1556 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1557 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1558 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1559 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1560 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1561 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1563 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1564 rinv01 = gmx_mm256_invsqrt_ps(rsq01);
1565 rinv02 = gmx_mm256_invsqrt_ps(rsq02);
1566 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1567 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1568 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1569 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1570 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1571 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1573 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
1574 rinvsq01 = _mm256_mul_ps(rinv01,rinv01);
1575 rinvsq02 = _mm256_mul_ps(rinv02,rinv02);
1576 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1577 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1578 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1579 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1580 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1581 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1583 fjx0 = _mm256_setzero_ps();
1584 fjy0 = _mm256_setzero_ps();
1585 fjz0 = _mm256_setzero_ps();
1586 fjx1 = _mm256_setzero_ps();
1587 fjy1 = _mm256_setzero_ps();
1588 fjz1 = _mm256_setzero_ps();
1589 fjx2 = _mm256_setzero_ps();
1590 fjy2 = _mm256_setzero_ps();
1591 fjz2 = _mm256_setzero_ps();
1593 /**************************
1594 * CALCULATE INTERACTIONS *
1595 **************************/
1597 r00 = _mm256_mul_ps(rsq00,rinv00);
1599 /* Calculate table index by multiplying r with table scale and truncate to integer */
1600 rt = _mm256_mul_ps(r00,vftabscale);
1601 vfitab = _mm256_cvttps_epi32(rt);
1602 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1603 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1604 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1605 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1606 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
1607 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
1609 /* EWALD ELECTROSTATICS */
1611 /* Analytical PME correction */
1612 zeta2 = _mm256_mul_ps(beta2,rsq00);
1613 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
1614 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1615 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1616 felec = _mm256_mul_ps(qq00,felec);
1618 /* CUBIC SPLINE TABLE DISPERSION */
1619 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1620 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1621 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1622 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1623 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1624 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1625 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1626 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1627 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1628 Heps = _mm256_mul_ps(vfeps,H);
1629 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1630 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1631 fvdw6 = _mm256_mul_ps(c6_00,FF);
1633 /* CUBIC SPLINE TABLE REPULSION */
1634 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1635 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1636 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1637 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1638 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1639 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1640 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1641 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1642 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1643 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1644 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1645 Heps = _mm256_mul_ps(vfeps,H);
1646 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1647 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1648 fvdw12 = _mm256_mul_ps(c12_00,FF);
1649 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1651 fscal = _mm256_add_ps(felec,fvdw);
1653 /* Calculate temporary vectorial force */
1654 tx = _mm256_mul_ps(fscal,dx00);
1655 ty = _mm256_mul_ps(fscal,dy00);
1656 tz = _mm256_mul_ps(fscal,dz00);
1658 /* Update vectorial force */
1659 fix0 = _mm256_add_ps(fix0,tx);
1660 fiy0 = _mm256_add_ps(fiy0,ty);
1661 fiz0 = _mm256_add_ps(fiz0,tz);
1663 fjx0 = _mm256_add_ps(fjx0,tx);
1664 fjy0 = _mm256_add_ps(fjy0,ty);
1665 fjz0 = _mm256_add_ps(fjz0,tz);
1667 /**************************
1668 * CALCULATE INTERACTIONS *
1669 **************************/
1671 r01 = _mm256_mul_ps(rsq01,rinv01);
1673 /* EWALD ELECTROSTATICS */
1675 /* Analytical PME correction */
1676 zeta2 = _mm256_mul_ps(beta2,rsq01);
1677 rinv3 = _mm256_mul_ps(rinvsq01,rinv01);
1678 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1679 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1680 felec = _mm256_mul_ps(qq01,felec);
1684 /* Calculate temporary vectorial force */
1685 tx = _mm256_mul_ps(fscal,dx01);
1686 ty = _mm256_mul_ps(fscal,dy01);
1687 tz = _mm256_mul_ps(fscal,dz01);
1689 /* Update vectorial force */
1690 fix0 = _mm256_add_ps(fix0,tx);
1691 fiy0 = _mm256_add_ps(fiy0,ty);
1692 fiz0 = _mm256_add_ps(fiz0,tz);
1694 fjx1 = _mm256_add_ps(fjx1,tx);
1695 fjy1 = _mm256_add_ps(fjy1,ty);
1696 fjz1 = _mm256_add_ps(fjz1,tz);
1698 /**************************
1699 * CALCULATE INTERACTIONS *
1700 **************************/
1702 r02 = _mm256_mul_ps(rsq02,rinv02);
1704 /* EWALD ELECTROSTATICS */
1706 /* Analytical PME correction */
1707 zeta2 = _mm256_mul_ps(beta2,rsq02);
1708 rinv3 = _mm256_mul_ps(rinvsq02,rinv02);
1709 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1710 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1711 felec = _mm256_mul_ps(qq02,felec);
1715 /* Calculate temporary vectorial force */
1716 tx = _mm256_mul_ps(fscal,dx02);
1717 ty = _mm256_mul_ps(fscal,dy02);
1718 tz = _mm256_mul_ps(fscal,dz02);
1720 /* Update vectorial force */
1721 fix0 = _mm256_add_ps(fix0,tx);
1722 fiy0 = _mm256_add_ps(fiy0,ty);
1723 fiz0 = _mm256_add_ps(fiz0,tz);
1725 fjx2 = _mm256_add_ps(fjx2,tx);
1726 fjy2 = _mm256_add_ps(fjy2,ty);
1727 fjz2 = _mm256_add_ps(fjz2,tz);
1729 /**************************
1730 * CALCULATE INTERACTIONS *
1731 **************************/
1733 r10 = _mm256_mul_ps(rsq10,rinv10);
1735 /* EWALD ELECTROSTATICS */
1737 /* Analytical PME correction */
1738 zeta2 = _mm256_mul_ps(beta2,rsq10);
1739 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
1740 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1741 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1742 felec = _mm256_mul_ps(qq10,felec);
1746 /* Calculate temporary vectorial force */
1747 tx = _mm256_mul_ps(fscal,dx10);
1748 ty = _mm256_mul_ps(fscal,dy10);
1749 tz = _mm256_mul_ps(fscal,dz10);
1751 /* Update vectorial force */
1752 fix1 = _mm256_add_ps(fix1,tx);
1753 fiy1 = _mm256_add_ps(fiy1,ty);
1754 fiz1 = _mm256_add_ps(fiz1,tz);
1756 fjx0 = _mm256_add_ps(fjx0,tx);
1757 fjy0 = _mm256_add_ps(fjy0,ty);
1758 fjz0 = _mm256_add_ps(fjz0,tz);
1760 /**************************
1761 * CALCULATE INTERACTIONS *
1762 **************************/
1764 r11 = _mm256_mul_ps(rsq11,rinv11);
1766 /* EWALD ELECTROSTATICS */
1768 /* Analytical PME correction */
1769 zeta2 = _mm256_mul_ps(beta2,rsq11);
1770 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
1771 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1772 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1773 felec = _mm256_mul_ps(qq11,felec);
1777 /* Calculate temporary vectorial force */
1778 tx = _mm256_mul_ps(fscal,dx11);
1779 ty = _mm256_mul_ps(fscal,dy11);
1780 tz = _mm256_mul_ps(fscal,dz11);
1782 /* Update vectorial force */
1783 fix1 = _mm256_add_ps(fix1,tx);
1784 fiy1 = _mm256_add_ps(fiy1,ty);
1785 fiz1 = _mm256_add_ps(fiz1,tz);
1787 fjx1 = _mm256_add_ps(fjx1,tx);
1788 fjy1 = _mm256_add_ps(fjy1,ty);
1789 fjz1 = _mm256_add_ps(fjz1,tz);
1791 /**************************
1792 * CALCULATE INTERACTIONS *
1793 **************************/
1795 r12 = _mm256_mul_ps(rsq12,rinv12);
1797 /* EWALD ELECTROSTATICS */
1799 /* Analytical PME correction */
1800 zeta2 = _mm256_mul_ps(beta2,rsq12);
1801 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
1802 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1803 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1804 felec = _mm256_mul_ps(qq12,felec);
1808 /* Calculate temporary vectorial force */
1809 tx = _mm256_mul_ps(fscal,dx12);
1810 ty = _mm256_mul_ps(fscal,dy12);
1811 tz = _mm256_mul_ps(fscal,dz12);
1813 /* Update vectorial force */
1814 fix1 = _mm256_add_ps(fix1,tx);
1815 fiy1 = _mm256_add_ps(fiy1,ty);
1816 fiz1 = _mm256_add_ps(fiz1,tz);
1818 fjx2 = _mm256_add_ps(fjx2,tx);
1819 fjy2 = _mm256_add_ps(fjy2,ty);
1820 fjz2 = _mm256_add_ps(fjz2,tz);
1822 /**************************
1823 * CALCULATE INTERACTIONS *
1824 **************************/
1826 r20 = _mm256_mul_ps(rsq20,rinv20);
1828 /* EWALD ELECTROSTATICS */
1830 /* Analytical PME correction */
1831 zeta2 = _mm256_mul_ps(beta2,rsq20);
1832 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
1833 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1834 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1835 felec = _mm256_mul_ps(qq20,felec);
1839 /* Calculate temporary vectorial force */
1840 tx = _mm256_mul_ps(fscal,dx20);
1841 ty = _mm256_mul_ps(fscal,dy20);
1842 tz = _mm256_mul_ps(fscal,dz20);
1844 /* Update vectorial force */
1845 fix2 = _mm256_add_ps(fix2,tx);
1846 fiy2 = _mm256_add_ps(fiy2,ty);
1847 fiz2 = _mm256_add_ps(fiz2,tz);
1849 fjx0 = _mm256_add_ps(fjx0,tx);
1850 fjy0 = _mm256_add_ps(fjy0,ty);
1851 fjz0 = _mm256_add_ps(fjz0,tz);
1853 /**************************
1854 * CALCULATE INTERACTIONS *
1855 **************************/
1857 r21 = _mm256_mul_ps(rsq21,rinv21);
1859 /* EWALD ELECTROSTATICS */
1861 /* Analytical PME correction */
1862 zeta2 = _mm256_mul_ps(beta2,rsq21);
1863 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
1864 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1865 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1866 felec = _mm256_mul_ps(qq21,felec);
1870 /* Calculate temporary vectorial force */
1871 tx = _mm256_mul_ps(fscal,dx21);
1872 ty = _mm256_mul_ps(fscal,dy21);
1873 tz = _mm256_mul_ps(fscal,dz21);
1875 /* Update vectorial force */
1876 fix2 = _mm256_add_ps(fix2,tx);
1877 fiy2 = _mm256_add_ps(fiy2,ty);
1878 fiz2 = _mm256_add_ps(fiz2,tz);
1880 fjx1 = _mm256_add_ps(fjx1,tx);
1881 fjy1 = _mm256_add_ps(fjy1,ty);
1882 fjz1 = _mm256_add_ps(fjz1,tz);
1884 /**************************
1885 * CALCULATE INTERACTIONS *
1886 **************************/
1888 r22 = _mm256_mul_ps(rsq22,rinv22);
1890 /* EWALD ELECTROSTATICS */
1892 /* Analytical PME correction */
1893 zeta2 = _mm256_mul_ps(beta2,rsq22);
1894 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
1895 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1896 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1897 felec = _mm256_mul_ps(qq22,felec);
1901 /* Calculate temporary vectorial force */
1902 tx = _mm256_mul_ps(fscal,dx22);
1903 ty = _mm256_mul_ps(fscal,dy22);
1904 tz = _mm256_mul_ps(fscal,dz22);
1906 /* Update vectorial force */
1907 fix2 = _mm256_add_ps(fix2,tx);
1908 fiy2 = _mm256_add_ps(fiy2,ty);
1909 fiz2 = _mm256_add_ps(fiz2,tz);
1911 fjx2 = _mm256_add_ps(fjx2,tx);
1912 fjy2 = _mm256_add_ps(fjy2,ty);
1913 fjz2 = _mm256_add_ps(fjz2,tz);
1915 fjptrA = f+j_coord_offsetA;
1916 fjptrB = f+j_coord_offsetB;
1917 fjptrC = f+j_coord_offsetC;
1918 fjptrD = f+j_coord_offsetD;
1919 fjptrE = f+j_coord_offsetE;
1920 fjptrF = f+j_coord_offsetF;
1921 fjptrG = f+j_coord_offsetG;
1922 fjptrH = f+j_coord_offsetH;
1924 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1925 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1927 /* Inner loop uses 530 flops */
1930 if(jidx<j_index_end)
1933 /* Get j neighbor index, and coordinate index */
1934 jnrlistA = jjnr[jidx];
1935 jnrlistB = jjnr[jidx+1];
1936 jnrlistC = jjnr[jidx+2];
1937 jnrlistD = jjnr[jidx+3];
1938 jnrlistE = jjnr[jidx+4];
1939 jnrlistF = jjnr[jidx+5];
1940 jnrlistG = jjnr[jidx+6];
1941 jnrlistH = jjnr[jidx+7];
1942 /* Sign of each element will be negative for non-real atoms.
1943 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1944 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1946 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1947 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1949 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1950 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1951 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1952 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1953 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1954 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1955 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1956 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1957 j_coord_offsetA = DIM*jnrA;
1958 j_coord_offsetB = DIM*jnrB;
1959 j_coord_offsetC = DIM*jnrC;
1960 j_coord_offsetD = DIM*jnrD;
1961 j_coord_offsetE = DIM*jnrE;
1962 j_coord_offsetF = DIM*jnrF;
1963 j_coord_offsetG = DIM*jnrG;
1964 j_coord_offsetH = DIM*jnrH;
1966 /* load j atom coordinates */
1967 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1968 x+j_coord_offsetC,x+j_coord_offsetD,
1969 x+j_coord_offsetE,x+j_coord_offsetF,
1970 x+j_coord_offsetG,x+j_coord_offsetH,
1971 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1973 /* Calculate displacement vector */
1974 dx00 = _mm256_sub_ps(ix0,jx0);
1975 dy00 = _mm256_sub_ps(iy0,jy0);
1976 dz00 = _mm256_sub_ps(iz0,jz0);
1977 dx01 = _mm256_sub_ps(ix0,jx1);
1978 dy01 = _mm256_sub_ps(iy0,jy1);
1979 dz01 = _mm256_sub_ps(iz0,jz1);
1980 dx02 = _mm256_sub_ps(ix0,jx2);
1981 dy02 = _mm256_sub_ps(iy0,jy2);
1982 dz02 = _mm256_sub_ps(iz0,jz2);
1983 dx10 = _mm256_sub_ps(ix1,jx0);
1984 dy10 = _mm256_sub_ps(iy1,jy0);
1985 dz10 = _mm256_sub_ps(iz1,jz0);
1986 dx11 = _mm256_sub_ps(ix1,jx1);
1987 dy11 = _mm256_sub_ps(iy1,jy1);
1988 dz11 = _mm256_sub_ps(iz1,jz1);
1989 dx12 = _mm256_sub_ps(ix1,jx2);
1990 dy12 = _mm256_sub_ps(iy1,jy2);
1991 dz12 = _mm256_sub_ps(iz1,jz2);
1992 dx20 = _mm256_sub_ps(ix2,jx0);
1993 dy20 = _mm256_sub_ps(iy2,jy0);
1994 dz20 = _mm256_sub_ps(iz2,jz0);
1995 dx21 = _mm256_sub_ps(ix2,jx1);
1996 dy21 = _mm256_sub_ps(iy2,jy1);
1997 dz21 = _mm256_sub_ps(iz2,jz1);
1998 dx22 = _mm256_sub_ps(ix2,jx2);
1999 dy22 = _mm256_sub_ps(iy2,jy2);
2000 dz22 = _mm256_sub_ps(iz2,jz2);
2002 /* Calculate squared distance and things based on it */
2003 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
2004 rsq01 = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
2005 rsq02 = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
2006 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
2007 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
2008 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
2009 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
2010 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
2011 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
2013 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
2014 rinv01 = gmx_mm256_invsqrt_ps(rsq01);
2015 rinv02 = gmx_mm256_invsqrt_ps(rsq02);
2016 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
2017 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
2018 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
2019 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
2020 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
2021 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
2023 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
2024 rinvsq01 = _mm256_mul_ps(rinv01,rinv01);
2025 rinvsq02 = _mm256_mul_ps(rinv02,rinv02);
2026 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
2027 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
2028 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
2029 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
2030 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
2031 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
2033 fjx0 = _mm256_setzero_ps();
2034 fjy0 = _mm256_setzero_ps();
2035 fjz0 = _mm256_setzero_ps();
2036 fjx1 = _mm256_setzero_ps();
2037 fjy1 = _mm256_setzero_ps();
2038 fjz1 = _mm256_setzero_ps();
2039 fjx2 = _mm256_setzero_ps();
2040 fjy2 = _mm256_setzero_ps();
2041 fjz2 = _mm256_setzero_ps();
2043 /**************************
2044 * CALCULATE INTERACTIONS *
2045 **************************/
2047 r00 = _mm256_mul_ps(rsq00,rinv00);
2048 r00 = _mm256_andnot_ps(dummy_mask,r00);
2050 /* Calculate table index by multiplying r with table scale and truncate to integer */
2051 rt = _mm256_mul_ps(r00,vftabscale);
2052 vfitab = _mm256_cvttps_epi32(rt);
2053 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2054 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2055 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2056 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2057 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
2058 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
2060 /* EWALD ELECTROSTATICS */
2062 /* Analytical PME correction */
2063 zeta2 = _mm256_mul_ps(beta2,rsq00);
2064 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
2065 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2066 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2067 felec = _mm256_mul_ps(qq00,felec);
2069 /* CUBIC SPLINE TABLE DISPERSION */
2070 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2071 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2072 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2073 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2074 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2075 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2076 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2077 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2078 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2079 Heps = _mm256_mul_ps(vfeps,H);
2080 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2081 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2082 fvdw6 = _mm256_mul_ps(c6_00,FF);
2084 /* CUBIC SPLINE TABLE REPULSION */
2085 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
2086 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
2087 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2088 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2089 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2090 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2091 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2092 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2093 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2094 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2095 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2096 Heps = _mm256_mul_ps(vfeps,H);
2097 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2098 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2099 fvdw12 = _mm256_mul_ps(c12_00,FF);
2100 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
2102 fscal = _mm256_add_ps(felec,fvdw);
2104 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2106 /* Calculate temporary vectorial force */
2107 tx = _mm256_mul_ps(fscal,dx00);
2108 ty = _mm256_mul_ps(fscal,dy00);
2109 tz = _mm256_mul_ps(fscal,dz00);
2111 /* Update vectorial force */
2112 fix0 = _mm256_add_ps(fix0,tx);
2113 fiy0 = _mm256_add_ps(fiy0,ty);
2114 fiz0 = _mm256_add_ps(fiz0,tz);
2116 fjx0 = _mm256_add_ps(fjx0,tx);
2117 fjy0 = _mm256_add_ps(fjy0,ty);
2118 fjz0 = _mm256_add_ps(fjz0,tz);
2120 /**************************
2121 * CALCULATE INTERACTIONS *
2122 **************************/
2124 r01 = _mm256_mul_ps(rsq01,rinv01);
2125 r01 = _mm256_andnot_ps(dummy_mask,r01);
2127 /* EWALD ELECTROSTATICS */
2129 /* Analytical PME correction */
2130 zeta2 = _mm256_mul_ps(beta2,rsq01);
2131 rinv3 = _mm256_mul_ps(rinvsq01,rinv01);
2132 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2133 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2134 felec = _mm256_mul_ps(qq01,felec);
2138 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2140 /* Calculate temporary vectorial force */
2141 tx = _mm256_mul_ps(fscal,dx01);
2142 ty = _mm256_mul_ps(fscal,dy01);
2143 tz = _mm256_mul_ps(fscal,dz01);
2145 /* Update vectorial force */
2146 fix0 = _mm256_add_ps(fix0,tx);
2147 fiy0 = _mm256_add_ps(fiy0,ty);
2148 fiz0 = _mm256_add_ps(fiz0,tz);
2150 fjx1 = _mm256_add_ps(fjx1,tx);
2151 fjy1 = _mm256_add_ps(fjy1,ty);
2152 fjz1 = _mm256_add_ps(fjz1,tz);
2154 /**************************
2155 * CALCULATE INTERACTIONS *
2156 **************************/
2158 r02 = _mm256_mul_ps(rsq02,rinv02);
2159 r02 = _mm256_andnot_ps(dummy_mask,r02);
2161 /* EWALD ELECTROSTATICS */
2163 /* Analytical PME correction */
2164 zeta2 = _mm256_mul_ps(beta2,rsq02);
2165 rinv3 = _mm256_mul_ps(rinvsq02,rinv02);
2166 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2167 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2168 felec = _mm256_mul_ps(qq02,felec);
2172 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2174 /* Calculate temporary vectorial force */
2175 tx = _mm256_mul_ps(fscal,dx02);
2176 ty = _mm256_mul_ps(fscal,dy02);
2177 tz = _mm256_mul_ps(fscal,dz02);
2179 /* Update vectorial force */
2180 fix0 = _mm256_add_ps(fix0,tx);
2181 fiy0 = _mm256_add_ps(fiy0,ty);
2182 fiz0 = _mm256_add_ps(fiz0,tz);
2184 fjx2 = _mm256_add_ps(fjx2,tx);
2185 fjy2 = _mm256_add_ps(fjy2,ty);
2186 fjz2 = _mm256_add_ps(fjz2,tz);
2188 /**************************
2189 * CALCULATE INTERACTIONS *
2190 **************************/
2192 r10 = _mm256_mul_ps(rsq10,rinv10);
2193 r10 = _mm256_andnot_ps(dummy_mask,r10);
2195 /* EWALD ELECTROSTATICS */
2197 /* Analytical PME correction */
2198 zeta2 = _mm256_mul_ps(beta2,rsq10);
2199 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
2200 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2201 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2202 felec = _mm256_mul_ps(qq10,felec);
2206 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2208 /* Calculate temporary vectorial force */
2209 tx = _mm256_mul_ps(fscal,dx10);
2210 ty = _mm256_mul_ps(fscal,dy10);
2211 tz = _mm256_mul_ps(fscal,dz10);
2213 /* Update vectorial force */
2214 fix1 = _mm256_add_ps(fix1,tx);
2215 fiy1 = _mm256_add_ps(fiy1,ty);
2216 fiz1 = _mm256_add_ps(fiz1,tz);
2218 fjx0 = _mm256_add_ps(fjx0,tx);
2219 fjy0 = _mm256_add_ps(fjy0,ty);
2220 fjz0 = _mm256_add_ps(fjz0,tz);
2222 /**************************
2223 * CALCULATE INTERACTIONS *
2224 **************************/
2226 r11 = _mm256_mul_ps(rsq11,rinv11);
2227 r11 = _mm256_andnot_ps(dummy_mask,r11);
2229 /* EWALD ELECTROSTATICS */
2231 /* Analytical PME correction */
2232 zeta2 = _mm256_mul_ps(beta2,rsq11);
2233 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
2234 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2235 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2236 felec = _mm256_mul_ps(qq11,felec);
2240 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2242 /* Calculate temporary vectorial force */
2243 tx = _mm256_mul_ps(fscal,dx11);
2244 ty = _mm256_mul_ps(fscal,dy11);
2245 tz = _mm256_mul_ps(fscal,dz11);
2247 /* Update vectorial force */
2248 fix1 = _mm256_add_ps(fix1,tx);
2249 fiy1 = _mm256_add_ps(fiy1,ty);
2250 fiz1 = _mm256_add_ps(fiz1,tz);
2252 fjx1 = _mm256_add_ps(fjx1,tx);
2253 fjy1 = _mm256_add_ps(fjy1,ty);
2254 fjz1 = _mm256_add_ps(fjz1,tz);
2256 /**************************
2257 * CALCULATE INTERACTIONS *
2258 **************************/
2260 r12 = _mm256_mul_ps(rsq12,rinv12);
2261 r12 = _mm256_andnot_ps(dummy_mask,r12);
2263 /* EWALD ELECTROSTATICS */
2265 /* Analytical PME correction */
2266 zeta2 = _mm256_mul_ps(beta2,rsq12);
2267 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
2268 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2269 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2270 felec = _mm256_mul_ps(qq12,felec);
2274 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2276 /* Calculate temporary vectorial force */
2277 tx = _mm256_mul_ps(fscal,dx12);
2278 ty = _mm256_mul_ps(fscal,dy12);
2279 tz = _mm256_mul_ps(fscal,dz12);
2281 /* Update vectorial force */
2282 fix1 = _mm256_add_ps(fix1,tx);
2283 fiy1 = _mm256_add_ps(fiy1,ty);
2284 fiz1 = _mm256_add_ps(fiz1,tz);
2286 fjx2 = _mm256_add_ps(fjx2,tx);
2287 fjy2 = _mm256_add_ps(fjy2,ty);
2288 fjz2 = _mm256_add_ps(fjz2,tz);
2290 /**************************
2291 * CALCULATE INTERACTIONS *
2292 **************************/
2294 r20 = _mm256_mul_ps(rsq20,rinv20);
2295 r20 = _mm256_andnot_ps(dummy_mask,r20);
2297 /* EWALD ELECTROSTATICS */
2299 /* Analytical PME correction */
2300 zeta2 = _mm256_mul_ps(beta2,rsq20);
2301 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
2302 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2303 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2304 felec = _mm256_mul_ps(qq20,felec);
2308 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2310 /* Calculate temporary vectorial force */
2311 tx = _mm256_mul_ps(fscal,dx20);
2312 ty = _mm256_mul_ps(fscal,dy20);
2313 tz = _mm256_mul_ps(fscal,dz20);
2315 /* Update vectorial force */
2316 fix2 = _mm256_add_ps(fix2,tx);
2317 fiy2 = _mm256_add_ps(fiy2,ty);
2318 fiz2 = _mm256_add_ps(fiz2,tz);
2320 fjx0 = _mm256_add_ps(fjx0,tx);
2321 fjy0 = _mm256_add_ps(fjy0,ty);
2322 fjz0 = _mm256_add_ps(fjz0,tz);
2324 /**************************
2325 * CALCULATE INTERACTIONS *
2326 **************************/
2328 r21 = _mm256_mul_ps(rsq21,rinv21);
2329 r21 = _mm256_andnot_ps(dummy_mask,r21);
2331 /* EWALD ELECTROSTATICS */
2333 /* Analytical PME correction */
2334 zeta2 = _mm256_mul_ps(beta2,rsq21);
2335 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
2336 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2337 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2338 felec = _mm256_mul_ps(qq21,felec);
2342 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2344 /* Calculate temporary vectorial force */
2345 tx = _mm256_mul_ps(fscal,dx21);
2346 ty = _mm256_mul_ps(fscal,dy21);
2347 tz = _mm256_mul_ps(fscal,dz21);
2349 /* Update vectorial force */
2350 fix2 = _mm256_add_ps(fix2,tx);
2351 fiy2 = _mm256_add_ps(fiy2,ty);
2352 fiz2 = _mm256_add_ps(fiz2,tz);
2354 fjx1 = _mm256_add_ps(fjx1,tx);
2355 fjy1 = _mm256_add_ps(fjy1,ty);
2356 fjz1 = _mm256_add_ps(fjz1,tz);
2358 /**************************
2359 * CALCULATE INTERACTIONS *
2360 **************************/
2362 r22 = _mm256_mul_ps(rsq22,rinv22);
2363 r22 = _mm256_andnot_ps(dummy_mask,r22);
2365 /* EWALD ELECTROSTATICS */
2367 /* Analytical PME correction */
2368 zeta2 = _mm256_mul_ps(beta2,rsq22);
2369 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
2370 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2371 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2372 felec = _mm256_mul_ps(qq22,felec);
2376 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2378 /* Calculate temporary vectorial force */
2379 tx = _mm256_mul_ps(fscal,dx22);
2380 ty = _mm256_mul_ps(fscal,dy22);
2381 tz = _mm256_mul_ps(fscal,dz22);
2383 /* Update vectorial force */
2384 fix2 = _mm256_add_ps(fix2,tx);
2385 fiy2 = _mm256_add_ps(fiy2,ty);
2386 fiz2 = _mm256_add_ps(fiz2,tz);
2388 fjx2 = _mm256_add_ps(fjx2,tx);
2389 fjy2 = _mm256_add_ps(fjy2,ty);
2390 fjz2 = _mm256_add_ps(fjz2,tz);
2392 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2393 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2394 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2395 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2396 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
2397 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
2398 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
2399 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
2401 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
2402 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2404 /* Inner loop uses 539 flops */
2407 /* End of innermost loop */
2409 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2410 f+i_coord_offset,fshift+i_shift_offset);
2412 /* Increment number of inner iterations */
2413 inneriter += j_index_end - j_index_start;
2415 /* Outer loop uses 18 flops */
2418 /* Increment number of outer iterations */
2421 /* Update outer/inner flops */
2423 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*539);