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36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_256_single.h"
50 #include "kernelutil_x86_avx_256_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3W3_VF_avx_256_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwCSTab_GeomW3W3_VF_avx_256_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrE,jnrF,jnrG,jnrH;
78 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
79 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
80 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
81 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
82 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
84 real *shiftvec,*fshift,*x,*f;
85 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
87 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
88 real * vdwioffsetptr0;
89 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
90 real * vdwioffsetptr1;
91 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
92 real * vdwioffsetptr2;
93 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
94 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
95 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
96 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
97 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
98 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
99 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
100 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
101 __m256 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
102 __m256 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
103 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
104 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
105 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
106 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
107 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
108 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
109 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
112 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
115 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
116 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
118 __m128i vfitab_lo,vfitab_hi;
119 __m128i ifour = _mm_set1_epi32(4);
120 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
123 __m128i ewitab_lo,ewitab_hi;
124 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
125 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
127 __m256 dummy_mask,cutoff_mask;
128 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
129 __m256 one = _mm256_set1_ps(1.0);
130 __m256 two = _mm256_set1_ps(2.0);
136 jindex = nlist->jindex;
138 shiftidx = nlist->shift;
140 shiftvec = fr->shift_vec[0];
141 fshift = fr->fshift[0];
142 facel = _mm256_set1_ps(fr->epsfac);
143 charge = mdatoms->chargeA;
144 nvdwtype = fr->ntype;
146 vdwtype = mdatoms->typeA;
148 vftab = kernel_data->table_vdw->data;
149 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
151 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
152 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
153 beta2 = _mm256_mul_ps(beta,beta);
154 beta3 = _mm256_mul_ps(beta,beta2);
156 ewtab = fr->ic->tabq_coul_FDV0;
157 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
158 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
160 /* Setup water-specific parameters */
161 inr = nlist->iinr[0];
162 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
163 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
164 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
165 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
167 jq0 = _mm256_set1_ps(charge[inr+0]);
168 jq1 = _mm256_set1_ps(charge[inr+1]);
169 jq2 = _mm256_set1_ps(charge[inr+2]);
170 vdwjidx0A = 2*vdwtype[inr+0];
171 qq00 = _mm256_mul_ps(iq0,jq0);
172 c6_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
173 c12_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
174 qq01 = _mm256_mul_ps(iq0,jq1);
175 qq02 = _mm256_mul_ps(iq0,jq2);
176 qq10 = _mm256_mul_ps(iq1,jq0);
177 qq11 = _mm256_mul_ps(iq1,jq1);
178 qq12 = _mm256_mul_ps(iq1,jq2);
179 qq20 = _mm256_mul_ps(iq2,jq0);
180 qq21 = _mm256_mul_ps(iq2,jq1);
181 qq22 = _mm256_mul_ps(iq2,jq2);
183 /* Avoid stupid compiler warnings */
184 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
197 for(iidx=0;iidx<4*DIM;iidx++)
202 /* Start outer loop over neighborlists */
203 for(iidx=0; iidx<nri; iidx++)
205 /* Load shift vector for this list */
206 i_shift_offset = DIM*shiftidx[iidx];
208 /* Load limits for loop over neighbors */
209 j_index_start = jindex[iidx];
210 j_index_end = jindex[iidx+1];
212 /* Get outer coordinate index */
214 i_coord_offset = DIM*inr;
216 /* Load i particle coords and add shift vector */
217 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
218 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
220 fix0 = _mm256_setzero_ps();
221 fiy0 = _mm256_setzero_ps();
222 fiz0 = _mm256_setzero_ps();
223 fix1 = _mm256_setzero_ps();
224 fiy1 = _mm256_setzero_ps();
225 fiz1 = _mm256_setzero_ps();
226 fix2 = _mm256_setzero_ps();
227 fiy2 = _mm256_setzero_ps();
228 fiz2 = _mm256_setzero_ps();
230 /* Reset potential sums */
231 velecsum = _mm256_setzero_ps();
232 vvdwsum = _mm256_setzero_ps();
234 /* Start inner kernel loop */
235 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
238 /* Get j neighbor index, and coordinate index */
247 j_coord_offsetA = DIM*jnrA;
248 j_coord_offsetB = DIM*jnrB;
249 j_coord_offsetC = DIM*jnrC;
250 j_coord_offsetD = DIM*jnrD;
251 j_coord_offsetE = DIM*jnrE;
252 j_coord_offsetF = DIM*jnrF;
253 j_coord_offsetG = DIM*jnrG;
254 j_coord_offsetH = DIM*jnrH;
256 /* load j atom coordinates */
257 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
258 x+j_coord_offsetC,x+j_coord_offsetD,
259 x+j_coord_offsetE,x+j_coord_offsetF,
260 x+j_coord_offsetG,x+j_coord_offsetH,
261 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
263 /* Calculate displacement vector */
264 dx00 = _mm256_sub_ps(ix0,jx0);
265 dy00 = _mm256_sub_ps(iy0,jy0);
266 dz00 = _mm256_sub_ps(iz0,jz0);
267 dx01 = _mm256_sub_ps(ix0,jx1);
268 dy01 = _mm256_sub_ps(iy0,jy1);
269 dz01 = _mm256_sub_ps(iz0,jz1);
270 dx02 = _mm256_sub_ps(ix0,jx2);
271 dy02 = _mm256_sub_ps(iy0,jy2);
272 dz02 = _mm256_sub_ps(iz0,jz2);
273 dx10 = _mm256_sub_ps(ix1,jx0);
274 dy10 = _mm256_sub_ps(iy1,jy0);
275 dz10 = _mm256_sub_ps(iz1,jz0);
276 dx11 = _mm256_sub_ps(ix1,jx1);
277 dy11 = _mm256_sub_ps(iy1,jy1);
278 dz11 = _mm256_sub_ps(iz1,jz1);
279 dx12 = _mm256_sub_ps(ix1,jx2);
280 dy12 = _mm256_sub_ps(iy1,jy2);
281 dz12 = _mm256_sub_ps(iz1,jz2);
282 dx20 = _mm256_sub_ps(ix2,jx0);
283 dy20 = _mm256_sub_ps(iy2,jy0);
284 dz20 = _mm256_sub_ps(iz2,jz0);
285 dx21 = _mm256_sub_ps(ix2,jx1);
286 dy21 = _mm256_sub_ps(iy2,jy1);
287 dz21 = _mm256_sub_ps(iz2,jz1);
288 dx22 = _mm256_sub_ps(ix2,jx2);
289 dy22 = _mm256_sub_ps(iy2,jy2);
290 dz22 = _mm256_sub_ps(iz2,jz2);
292 /* Calculate squared distance and things based on it */
293 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
294 rsq01 = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
295 rsq02 = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
296 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
297 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
298 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
299 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
300 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
301 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
303 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
304 rinv01 = gmx_mm256_invsqrt_ps(rsq01);
305 rinv02 = gmx_mm256_invsqrt_ps(rsq02);
306 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
307 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
308 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
309 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
310 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
311 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
313 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
314 rinvsq01 = _mm256_mul_ps(rinv01,rinv01);
315 rinvsq02 = _mm256_mul_ps(rinv02,rinv02);
316 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
317 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
318 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
319 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
320 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
321 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
323 fjx0 = _mm256_setzero_ps();
324 fjy0 = _mm256_setzero_ps();
325 fjz0 = _mm256_setzero_ps();
326 fjx1 = _mm256_setzero_ps();
327 fjy1 = _mm256_setzero_ps();
328 fjz1 = _mm256_setzero_ps();
329 fjx2 = _mm256_setzero_ps();
330 fjy2 = _mm256_setzero_ps();
331 fjz2 = _mm256_setzero_ps();
333 /**************************
334 * CALCULATE INTERACTIONS *
335 **************************/
337 r00 = _mm256_mul_ps(rsq00,rinv00);
339 /* Calculate table index by multiplying r with table scale and truncate to integer */
340 rt = _mm256_mul_ps(r00,vftabscale);
341 vfitab = _mm256_cvttps_epi32(rt);
342 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
343 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
344 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
345 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
346 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
347 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
349 /* EWALD ELECTROSTATICS */
351 /* Analytical PME correction */
352 zeta2 = _mm256_mul_ps(beta2,rsq00);
353 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
354 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
355 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
356 felec = _mm256_mul_ps(qq00,felec);
357 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
358 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
359 velec = _mm256_sub_ps(rinv00,pmecorrV);
360 velec = _mm256_mul_ps(qq00,velec);
362 /* CUBIC SPLINE TABLE DISPERSION */
363 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
364 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
365 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
366 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
367 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
368 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
369 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
370 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
371 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
372 Heps = _mm256_mul_ps(vfeps,H);
373 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
374 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
375 vvdw6 = _mm256_mul_ps(c6_00,VV);
376 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
377 fvdw6 = _mm256_mul_ps(c6_00,FF);
379 /* CUBIC SPLINE TABLE REPULSION */
380 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
381 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
382 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
383 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
384 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
385 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
386 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
387 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
388 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
389 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
390 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
391 Heps = _mm256_mul_ps(vfeps,H);
392 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
393 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
394 vvdw12 = _mm256_mul_ps(c12_00,VV);
395 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
396 fvdw12 = _mm256_mul_ps(c12_00,FF);
397 vvdw = _mm256_add_ps(vvdw12,vvdw6);
398 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
400 /* Update potential sum for this i atom from the interaction with this j atom. */
401 velecsum = _mm256_add_ps(velecsum,velec);
402 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
404 fscal = _mm256_add_ps(felec,fvdw);
406 /* Calculate temporary vectorial force */
407 tx = _mm256_mul_ps(fscal,dx00);
408 ty = _mm256_mul_ps(fscal,dy00);
409 tz = _mm256_mul_ps(fscal,dz00);
411 /* Update vectorial force */
412 fix0 = _mm256_add_ps(fix0,tx);
413 fiy0 = _mm256_add_ps(fiy0,ty);
414 fiz0 = _mm256_add_ps(fiz0,tz);
416 fjx0 = _mm256_add_ps(fjx0,tx);
417 fjy0 = _mm256_add_ps(fjy0,ty);
418 fjz0 = _mm256_add_ps(fjz0,tz);
420 /**************************
421 * CALCULATE INTERACTIONS *
422 **************************/
424 r01 = _mm256_mul_ps(rsq01,rinv01);
426 /* EWALD ELECTROSTATICS */
428 /* Analytical PME correction */
429 zeta2 = _mm256_mul_ps(beta2,rsq01);
430 rinv3 = _mm256_mul_ps(rinvsq01,rinv01);
431 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
432 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
433 felec = _mm256_mul_ps(qq01,felec);
434 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
435 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
436 velec = _mm256_sub_ps(rinv01,pmecorrV);
437 velec = _mm256_mul_ps(qq01,velec);
439 /* Update potential sum for this i atom from the interaction with this j atom. */
440 velecsum = _mm256_add_ps(velecsum,velec);
444 /* Calculate temporary vectorial force */
445 tx = _mm256_mul_ps(fscal,dx01);
446 ty = _mm256_mul_ps(fscal,dy01);
447 tz = _mm256_mul_ps(fscal,dz01);
449 /* Update vectorial force */
450 fix0 = _mm256_add_ps(fix0,tx);
451 fiy0 = _mm256_add_ps(fiy0,ty);
452 fiz0 = _mm256_add_ps(fiz0,tz);
454 fjx1 = _mm256_add_ps(fjx1,tx);
455 fjy1 = _mm256_add_ps(fjy1,ty);
456 fjz1 = _mm256_add_ps(fjz1,tz);
458 /**************************
459 * CALCULATE INTERACTIONS *
460 **************************/
462 r02 = _mm256_mul_ps(rsq02,rinv02);
464 /* EWALD ELECTROSTATICS */
466 /* Analytical PME correction */
467 zeta2 = _mm256_mul_ps(beta2,rsq02);
468 rinv3 = _mm256_mul_ps(rinvsq02,rinv02);
469 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
470 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
471 felec = _mm256_mul_ps(qq02,felec);
472 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
473 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
474 velec = _mm256_sub_ps(rinv02,pmecorrV);
475 velec = _mm256_mul_ps(qq02,velec);
477 /* Update potential sum for this i atom from the interaction with this j atom. */
478 velecsum = _mm256_add_ps(velecsum,velec);
482 /* Calculate temporary vectorial force */
483 tx = _mm256_mul_ps(fscal,dx02);
484 ty = _mm256_mul_ps(fscal,dy02);
485 tz = _mm256_mul_ps(fscal,dz02);
487 /* Update vectorial force */
488 fix0 = _mm256_add_ps(fix0,tx);
489 fiy0 = _mm256_add_ps(fiy0,ty);
490 fiz0 = _mm256_add_ps(fiz0,tz);
492 fjx2 = _mm256_add_ps(fjx2,tx);
493 fjy2 = _mm256_add_ps(fjy2,ty);
494 fjz2 = _mm256_add_ps(fjz2,tz);
496 /**************************
497 * CALCULATE INTERACTIONS *
498 **************************/
500 r10 = _mm256_mul_ps(rsq10,rinv10);
502 /* EWALD ELECTROSTATICS */
504 /* Analytical PME correction */
505 zeta2 = _mm256_mul_ps(beta2,rsq10);
506 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
507 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
508 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
509 felec = _mm256_mul_ps(qq10,felec);
510 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
511 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
512 velec = _mm256_sub_ps(rinv10,pmecorrV);
513 velec = _mm256_mul_ps(qq10,velec);
515 /* Update potential sum for this i atom from the interaction with this j atom. */
516 velecsum = _mm256_add_ps(velecsum,velec);
520 /* Calculate temporary vectorial force */
521 tx = _mm256_mul_ps(fscal,dx10);
522 ty = _mm256_mul_ps(fscal,dy10);
523 tz = _mm256_mul_ps(fscal,dz10);
525 /* Update vectorial force */
526 fix1 = _mm256_add_ps(fix1,tx);
527 fiy1 = _mm256_add_ps(fiy1,ty);
528 fiz1 = _mm256_add_ps(fiz1,tz);
530 fjx0 = _mm256_add_ps(fjx0,tx);
531 fjy0 = _mm256_add_ps(fjy0,ty);
532 fjz0 = _mm256_add_ps(fjz0,tz);
534 /**************************
535 * CALCULATE INTERACTIONS *
536 **************************/
538 r11 = _mm256_mul_ps(rsq11,rinv11);
540 /* EWALD ELECTROSTATICS */
542 /* Analytical PME correction */
543 zeta2 = _mm256_mul_ps(beta2,rsq11);
544 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
545 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
546 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
547 felec = _mm256_mul_ps(qq11,felec);
548 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
549 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
550 velec = _mm256_sub_ps(rinv11,pmecorrV);
551 velec = _mm256_mul_ps(qq11,velec);
553 /* Update potential sum for this i atom from the interaction with this j atom. */
554 velecsum = _mm256_add_ps(velecsum,velec);
558 /* Calculate temporary vectorial force */
559 tx = _mm256_mul_ps(fscal,dx11);
560 ty = _mm256_mul_ps(fscal,dy11);
561 tz = _mm256_mul_ps(fscal,dz11);
563 /* Update vectorial force */
564 fix1 = _mm256_add_ps(fix1,tx);
565 fiy1 = _mm256_add_ps(fiy1,ty);
566 fiz1 = _mm256_add_ps(fiz1,tz);
568 fjx1 = _mm256_add_ps(fjx1,tx);
569 fjy1 = _mm256_add_ps(fjy1,ty);
570 fjz1 = _mm256_add_ps(fjz1,tz);
572 /**************************
573 * CALCULATE INTERACTIONS *
574 **************************/
576 r12 = _mm256_mul_ps(rsq12,rinv12);
578 /* EWALD ELECTROSTATICS */
580 /* Analytical PME correction */
581 zeta2 = _mm256_mul_ps(beta2,rsq12);
582 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
583 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
584 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
585 felec = _mm256_mul_ps(qq12,felec);
586 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
587 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
588 velec = _mm256_sub_ps(rinv12,pmecorrV);
589 velec = _mm256_mul_ps(qq12,velec);
591 /* Update potential sum for this i atom from the interaction with this j atom. */
592 velecsum = _mm256_add_ps(velecsum,velec);
596 /* Calculate temporary vectorial force */
597 tx = _mm256_mul_ps(fscal,dx12);
598 ty = _mm256_mul_ps(fscal,dy12);
599 tz = _mm256_mul_ps(fscal,dz12);
601 /* Update vectorial force */
602 fix1 = _mm256_add_ps(fix1,tx);
603 fiy1 = _mm256_add_ps(fiy1,ty);
604 fiz1 = _mm256_add_ps(fiz1,tz);
606 fjx2 = _mm256_add_ps(fjx2,tx);
607 fjy2 = _mm256_add_ps(fjy2,ty);
608 fjz2 = _mm256_add_ps(fjz2,tz);
610 /**************************
611 * CALCULATE INTERACTIONS *
612 **************************/
614 r20 = _mm256_mul_ps(rsq20,rinv20);
616 /* EWALD ELECTROSTATICS */
618 /* Analytical PME correction */
619 zeta2 = _mm256_mul_ps(beta2,rsq20);
620 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
621 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
622 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
623 felec = _mm256_mul_ps(qq20,felec);
624 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
625 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
626 velec = _mm256_sub_ps(rinv20,pmecorrV);
627 velec = _mm256_mul_ps(qq20,velec);
629 /* Update potential sum for this i atom from the interaction with this j atom. */
630 velecsum = _mm256_add_ps(velecsum,velec);
634 /* Calculate temporary vectorial force */
635 tx = _mm256_mul_ps(fscal,dx20);
636 ty = _mm256_mul_ps(fscal,dy20);
637 tz = _mm256_mul_ps(fscal,dz20);
639 /* Update vectorial force */
640 fix2 = _mm256_add_ps(fix2,tx);
641 fiy2 = _mm256_add_ps(fiy2,ty);
642 fiz2 = _mm256_add_ps(fiz2,tz);
644 fjx0 = _mm256_add_ps(fjx0,tx);
645 fjy0 = _mm256_add_ps(fjy0,ty);
646 fjz0 = _mm256_add_ps(fjz0,tz);
648 /**************************
649 * CALCULATE INTERACTIONS *
650 **************************/
652 r21 = _mm256_mul_ps(rsq21,rinv21);
654 /* EWALD ELECTROSTATICS */
656 /* Analytical PME correction */
657 zeta2 = _mm256_mul_ps(beta2,rsq21);
658 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
659 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
660 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
661 felec = _mm256_mul_ps(qq21,felec);
662 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
663 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
664 velec = _mm256_sub_ps(rinv21,pmecorrV);
665 velec = _mm256_mul_ps(qq21,velec);
667 /* Update potential sum for this i atom from the interaction with this j atom. */
668 velecsum = _mm256_add_ps(velecsum,velec);
672 /* Calculate temporary vectorial force */
673 tx = _mm256_mul_ps(fscal,dx21);
674 ty = _mm256_mul_ps(fscal,dy21);
675 tz = _mm256_mul_ps(fscal,dz21);
677 /* Update vectorial force */
678 fix2 = _mm256_add_ps(fix2,tx);
679 fiy2 = _mm256_add_ps(fiy2,ty);
680 fiz2 = _mm256_add_ps(fiz2,tz);
682 fjx1 = _mm256_add_ps(fjx1,tx);
683 fjy1 = _mm256_add_ps(fjy1,ty);
684 fjz1 = _mm256_add_ps(fjz1,tz);
686 /**************************
687 * CALCULATE INTERACTIONS *
688 **************************/
690 r22 = _mm256_mul_ps(rsq22,rinv22);
692 /* EWALD ELECTROSTATICS */
694 /* Analytical PME correction */
695 zeta2 = _mm256_mul_ps(beta2,rsq22);
696 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
697 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
698 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
699 felec = _mm256_mul_ps(qq22,felec);
700 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
701 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
702 velec = _mm256_sub_ps(rinv22,pmecorrV);
703 velec = _mm256_mul_ps(qq22,velec);
705 /* Update potential sum for this i atom from the interaction with this j atom. */
706 velecsum = _mm256_add_ps(velecsum,velec);
710 /* Calculate temporary vectorial force */
711 tx = _mm256_mul_ps(fscal,dx22);
712 ty = _mm256_mul_ps(fscal,dy22);
713 tz = _mm256_mul_ps(fscal,dz22);
715 /* Update vectorial force */
716 fix2 = _mm256_add_ps(fix2,tx);
717 fiy2 = _mm256_add_ps(fiy2,ty);
718 fiz2 = _mm256_add_ps(fiz2,tz);
720 fjx2 = _mm256_add_ps(fjx2,tx);
721 fjy2 = _mm256_add_ps(fjy2,ty);
722 fjz2 = _mm256_add_ps(fjz2,tz);
724 fjptrA = f+j_coord_offsetA;
725 fjptrB = f+j_coord_offsetB;
726 fjptrC = f+j_coord_offsetC;
727 fjptrD = f+j_coord_offsetD;
728 fjptrE = f+j_coord_offsetE;
729 fjptrF = f+j_coord_offsetF;
730 fjptrG = f+j_coord_offsetG;
731 fjptrH = f+j_coord_offsetH;
733 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
734 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
736 /* Inner loop uses 790 flops */
742 /* Get j neighbor index, and coordinate index */
743 jnrlistA = jjnr[jidx];
744 jnrlistB = jjnr[jidx+1];
745 jnrlistC = jjnr[jidx+2];
746 jnrlistD = jjnr[jidx+3];
747 jnrlistE = jjnr[jidx+4];
748 jnrlistF = jjnr[jidx+5];
749 jnrlistG = jjnr[jidx+6];
750 jnrlistH = jjnr[jidx+7];
751 /* Sign of each element will be negative for non-real atoms.
752 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
753 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
755 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
756 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
758 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
759 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
760 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
761 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
762 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
763 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
764 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
765 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
766 j_coord_offsetA = DIM*jnrA;
767 j_coord_offsetB = DIM*jnrB;
768 j_coord_offsetC = DIM*jnrC;
769 j_coord_offsetD = DIM*jnrD;
770 j_coord_offsetE = DIM*jnrE;
771 j_coord_offsetF = DIM*jnrF;
772 j_coord_offsetG = DIM*jnrG;
773 j_coord_offsetH = DIM*jnrH;
775 /* load j atom coordinates */
776 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
777 x+j_coord_offsetC,x+j_coord_offsetD,
778 x+j_coord_offsetE,x+j_coord_offsetF,
779 x+j_coord_offsetG,x+j_coord_offsetH,
780 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
782 /* Calculate displacement vector */
783 dx00 = _mm256_sub_ps(ix0,jx0);
784 dy00 = _mm256_sub_ps(iy0,jy0);
785 dz00 = _mm256_sub_ps(iz0,jz0);
786 dx01 = _mm256_sub_ps(ix0,jx1);
787 dy01 = _mm256_sub_ps(iy0,jy1);
788 dz01 = _mm256_sub_ps(iz0,jz1);
789 dx02 = _mm256_sub_ps(ix0,jx2);
790 dy02 = _mm256_sub_ps(iy0,jy2);
791 dz02 = _mm256_sub_ps(iz0,jz2);
792 dx10 = _mm256_sub_ps(ix1,jx0);
793 dy10 = _mm256_sub_ps(iy1,jy0);
794 dz10 = _mm256_sub_ps(iz1,jz0);
795 dx11 = _mm256_sub_ps(ix1,jx1);
796 dy11 = _mm256_sub_ps(iy1,jy1);
797 dz11 = _mm256_sub_ps(iz1,jz1);
798 dx12 = _mm256_sub_ps(ix1,jx2);
799 dy12 = _mm256_sub_ps(iy1,jy2);
800 dz12 = _mm256_sub_ps(iz1,jz2);
801 dx20 = _mm256_sub_ps(ix2,jx0);
802 dy20 = _mm256_sub_ps(iy2,jy0);
803 dz20 = _mm256_sub_ps(iz2,jz0);
804 dx21 = _mm256_sub_ps(ix2,jx1);
805 dy21 = _mm256_sub_ps(iy2,jy1);
806 dz21 = _mm256_sub_ps(iz2,jz1);
807 dx22 = _mm256_sub_ps(ix2,jx2);
808 dy22 = _mm256_sub_ps(iy2,jy2);
809 dz22 = _mm256_sub_ps(iz2,jz2);
811 /* Calculate squared distance and things based on it */
812 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
813 rsq01 = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
814 rsq02 = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
815 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
816 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
817 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
818 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
819 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
820 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
822 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
823 rinv01 = gmx_mm256_invsqrt_ps(rsq01);
824 rinv02 = gmx_mm256_invsqrt_ps(rsq02);
825 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
826 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
827 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
828 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
829 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
830 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
832 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
833 rinvsq01 = _mm256_mul_ps(rinv01,rinv01);
834 rinvsq02 = _mm256_mul_ps(rinv02,rinv02);
835 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
836 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
837 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
838 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
839 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
840 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
842 fjx0 = _mm256_setzero_ps();
843 fjy0 = _mm256_setzero_ps();
844 fjz0 = _mm256_setzero_ps();
845 fjx1 = _mm256_setzero_ps();
846 fjy1 = _mm256_setzero_ps();
847 fjz1 = _mm256_setzero_ps();
848 fjx2 = _mm256_setzero_ps();
849 fjy2 = _mm256_setzero_ps();
850 fjz2 = _mm256_setzero_ps();
852 /**************************
853 * CALCULATE INTERACTIONS *
854 **************************/
856 r00 = _mm256_mul_ps(rsq00,rinv00);
857 r00 = _mm256_andnot_ps(dummy_mask,r00);
859 /* Calculate table index by multiplying r with table scale and truncate to integer */
860 rt = _mm256_mul_ps(r00,vftabscale);
861 vfitab = _mm256_cvttps_epi32(rt);
862 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
863 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
864 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
865 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
866 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
867 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
869 /* EWALD ELECTROSTATICS */
871 /* Analytical PME correction */
872 zeta2 = _mm256_mul_ps(beta2,rsq00);
873 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
874 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
875 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
876 felec = _mm256_mul_ps(qq00,felec);
877 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
878 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
879 velec = _mm256_sub_ps(rinv00,pmecorrV);
880 velec = _mm256_mul_ps(qq00,velec);
882 /* CUBIC SPLINE TABLE DISPERSION */
883 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
884 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
885 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
886 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
887 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
888 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
889 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
890 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
891 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
892 Heps = _mm256_mul_ps(vfeps,H);
893 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
894 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
895 vvdw6 = _mm256_mul_ps(c6_00,VV);
896 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
897 fvdw6 = _mm256_mul_ps(c6_00,FF);
899 /* CUBIC SPLINE TABLE REPULSION */
900 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
901 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
902 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
903 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
904 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
905 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
906 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
907 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
908 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
909 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
910 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
911 Heps = _mm256_mul_ps(vfeps,H);
912 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
913 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
914 vvdw12 = _mm256_mul_ps(c12_00,VV);
915 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
916 fvdw12 = _mm256_mul_ps(c12_00,FF);
917 vvdw = _mm256_add_ps(vvdw12,vvdw6);
918 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
920 /* Update potential sum for this i atom from the interaction with this j atom. */
921 velec = _mm256_andnot_ps(dummy_mask,velec);
922 velecsum = _mm256_add_ps(velecsum,velec);
923 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
924 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
926 fscal = _mm256_add_ps(felec,fvdw);
928 fscal = _mm256_andnot_ps(dummy_mask,fscal);
930 /* Calculate temporary vectorial force */
931 tx = _mm256_mul_ps(fscal,dx00);
932 ty = _mm256_mul_ps(fscal,dy00);
933 tz = _mm256_mul_ps(fscal,dz00);
935 /* Update vectorial force */
936 fix0 = _mm256_add_ps(fix0,tx);
937 fiy0 = _mm256_add_ps(fiy0,ty);
938 fiz0 = _mm256_add_ps(fiz0,tz);
940 fjx0 = _mm256_add_ps(fjx0,tx);
941 fjy0 = _mm256_add_ps(fjy0,ty);
942 fjz0 = _mm256_add_ps(fjz0,tz);
944 /**************************
945 * CALCULATE INTERACTIONS *
946 **************************/
948 r01 = _mm256_mul_ps(rsq01,rinv01);
949 r01 = _mm256_andnot_ps(dummy_mask,r01);
951 /* EWALD ELECTROSTATICS */
953 /* Analytical PME correction */
954 zeta2 = _mm256_mul_ps(beta2,rsq01);
955 rinv3 = _mm256_mul_ps(rinvsq01,rinv01);
956 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
957 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
958 felec = _mm256_mul_ps(qq01,felec);
959 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
960 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
961 velec = _mm256_sub_ps(rinv01,pmecorrV);
962 velec = _mm256_mul_ps(qq01,velec);
964 /* Update potential sum for this i atom from the interaction with this j atom. */
965 velec = _mm256_andnot_ps(dummy_mask,velec);
966 velecsum = _mm256_add_ps(velecsum,velec);
970 fscal = _mm256_andnot_ps(dummy_mask,fscal);
972 /* Calculate temporary vectorial force */
973 tx = _mm256_mul_ps(fscal,dx01);
974 ty = _mm256_mul_ps(fscal,dy01);
975 tz = _mm256_mul_ps(fscal,dz01);
977 /* Update vectorial force */
978 fix0 = _mm256_add_ps(fix0,tx);
979 fiy0 = _mm256_add_ps(fiy0,ty);
980 fiz0 = _mm256_add_ps(fiz0,tz);
982 fjx1 = _mm256_add_ps(fjx1,tx);
983 fjy1 = _mm256_add_ps(fjy1,ty);
984 fjz1 = _mm256_add_ps(fjz1,tz);
986 /**************************
987 * CALCULATE INTERACTIONS *
988 **************************/
990 r02 = _mm256_mul_ps(rsq02,rinv02);
991 r02 = _mm256_andnot_ps(dummy_mask,r02);
993 /* EWALD ELECTROSTATICS */
995 /* Analytical PME correction */
996 zeta2 = _mm256_mul_ps(beta2,rsq02);
997 rinv3 = _mm256_mul_ps(rinvsq02,rinv02);
998 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
999 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1000 felec = _mm256_mul_ps(qq02,felec);
1001 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1002 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1003 velec = _mm256_sub_ps(rinv02,pmecorrV);
1004 velec = _mm256_mul_ps(qq02,velec);
1006 /* Update potential sum for this i atom from the interaction with this j atom. */
1007 velec = _mm256_andnot_ps(dummy_mask,velec);
1008 velecsum = _mm256_add_ps(velecsum,velec);
1012 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1014 /* Calculate temporary vectorial force */
1015 tx = _mm256_mul_ps(fscal,dx02);
1016 ty = _mm256_mul_ps(fscal,dy02);
1017 tz = _mm256_mul_ps(fscal,dz02);
1019 /* Update vectorial force */
1020 fix0 = _mm256_add_ps(fix0,tx);
1021 fiy0 = _mm256_add_ps(fiy0,ty);
1022 fiz0 = _mm256_add_ps(fiz0,tz);
1024 fjx2 = _mm256_add_ps(fjx2,tx);
1025 fjy2 = _mm256_add_ps(fjy2,ty);
1026 fjz2 = _mm256_add_ps(fjz2,tz);
1028 /**************************
1029 * CALCULATE INTERACTIONS *
1030 **************************/
1032 r10 = _mm256_mul_ps(rsq10,rinv10);
1033 r10 = _mm256_andnot_ps(dummy_mask,r10);
1035 /* EWALD ELECTROSTATICS */
1037 /* Analytical PME correction */
1038 zeta2 = _mm256_mul_ps(beta2,rsq10);
1039 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
1040 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1041 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1042 felec = _mm256_mul_ps(qq10,felec);
1043 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1044 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1045 velec = _mm256_sub_ps(rinv10,pmecorrV);
1046 velec = _mm256_mul_ps(qq10,velec);
1048 /* Update potential sum for this i atom from the interaction with this j atom. */
1049 velec = _mm256_andnot_ps(dummy_mask,velec);
1050 velecsum = _mm256_add_ps(velecsum,velec);
1054 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1056 /* Calculate temporary vectorial force */
1057 tx = _mm256_mul_ps(fscal,dx10);
1058 ty = _mm256_mul_ps(fscal,dy10);
1059 tz = _mm256_mul_ps(fscal,dz10);
1061 /* Update vectorial force */
1062 fix1 = _mm256_add_ps(fix1,tx);
1063 fiy1 = _mm256_add_ps(fiy1,ty);
1064 fiz1 = _mm256_add_ps(fiz1,tz);
1066 fjx0 = _mm256_add_ps(fjx0,tx);
1067 fjy0 = _mm256_add_ps(fjy0,ty);
1068 fjz0 = _mm256_add_ps(fjz0,tz);
1070 /**************************
1071 * CALCULATE INTERACTIONS *
1072 **************************/
1074 r11 = _mm256_mul_ps(rsq11,rinv11);
1075 r11 = _mm256_andnot_ps(dummy_mask,r11);
1077 /* EWALD ELECTROSTATICS */
1079 /* Analytical PME correction */
1080 zeta2 = _mm256_mul_ps(beta2,rsq11);
1081 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
1082 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1083 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1084 felec = _mm256_mul_ps(qq11,felec);
1085 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1086 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1087 velec = _mm256_sub_ps(rinv11,pmecorrV);
1088 velec = _mm256_mul_ps(qq11,velec);
1090 /* Update potential sum for this i atom from the interaction with this j atom. */
1091 velec = _mm256_andnot_ps(dummy_mask,velec);
1092 velecsum = _mm256_add_ps(velecsum,velec);
1096 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1098 /* Calculate temporary vectorial force */
1099 tx = _mm256_mul_ps(fscal,dx11);
1100 ty = _mm256_mul_ps(fscal,dy11);
1101 tz = _mm256_mul_ps(fscal,dz11);
1103 /* Update vectorial force */
1104 fix1 = _mm256_add_ps(fix1,tx);
1105 fiy1 = _mm256_add_ps(fiy1,ty);
1106 fiz1 = _mm256_add_ps(fiz1,tz);
1108 fjx1 = _mm256_add_ps(fjx1,tx);
1109 fjy1 = _mm256_add_ps(fjy1,ty);
1110 fjz1 = _mm256_add_ps(fjz1,tz);
1112 /**************************
1113 * CALCULATE INTERACTIONS *
1114 **************************/
1116 r12 = _mm256_mul_ps(rsq12,rinv12);
1117 r12 = _mm256_andnot_ps(dummy_mask,r12);
1119 /* EWALD ELECTROSTATICS */
1121 /* Analytical PME correction */
1122 zeta2 = _mm256_mul_ps(beta2,rsq12);
1123 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
1124 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1125 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1126 felec = _mm256_mul_ps(qq12,felec);
1127 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1128 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1129 velec = _mm256_sub_ps(rinv12,pmecorrV);
1130 velec = _mm256_mul_ps(qq12,velec);
1132 /* Update potential sum for this i atom from the interaction with this j atom. */
1133 velec = _mm256_andnot_ps(dummy_mask,velec);
1134 velecsum = _mm256_add_ps(velecsum,velec);
1138 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1140 /* Calculate temporary vectorial force */
1141 tx = _mm256_mul_ps(fscal,dx12);
1142 ty = _mm256_mul_ps(fscal,dy12);
1143 tz = _mm256_mul_ps(fscal,dz12);
1145 /* Update vectorial force */
1146 fix1 = _mm256_add_ps(fix1,tx);
1147 fiy1 = _mm256_add_ps(fiy1,ty);
1148 fiz1 = _mm256_add_ps(fiz1,tz);
1150 fjx2 = _mm256_add_ps(fjx2,tx);
1151 fjy2 = _mm256_add_ps(fjy2,ty);
1152 fjz2 = _mm256_add_ps(fjz2,tz);
1154 /**************************
1155 * CALCULATE INTERACTIONS *
1156 **************************/
1158 r20 = _mm256_mul_ps(rsq20,rinv20);
1159 r20 = _mm256_andnot_ps(dummy_mask,r20);
1161 /* EWALD ELECTROSTATICS */
1163 /* Analytical PME correction */
1164 zeta2 = _mm256_mul_ps(beta2,rsq20);
1165 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
1166 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1167 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1168 felec = _mm256_mul_ps(qq20,felec);
1169 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1170 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1171 velec = _mm256_sub_ps(rinv20,pmecorrV);
1172 velec = _mm256_mul_ps(qq20,velec);
1174 /* Update potential sum for this i atom from the interaction with this j atom. */
1175 velec = _mm256_andnot_ps(dummy_mask,velec);
1176 velecsum = _mm256_add_ps(velecsum,velec);
1180 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1182 /* Calculate temporary vectorial force */
1183 tx = _mm256_mul_ps(fscal,dx20);
1184 ty = _mm256_mul_ps(fscal,dy20);
1185 tz = _mm256_mul_ps(fscal,dz20);
1187 /* Update vectorial force */
1188 fix2 = _mm256_add_ps(fix2,tx);
1189 fiy2 = _mm256_add_ps(fiy2,ty);
1190 fiz2 = _mm256_add_ps(fiz2,tz);
1192 fjx0 = _mm256_add_ps(fjx0,tx);
1193 fjy0 = _mm256_add_ps(fjy0,ty);
1194 fjz0 = _mm256_add_ps(fjz0,tz);
1196 /**************************
1197 * CALCULATE INTERACTIONS *
1198 **************************/
1200 r21 = _mm256_mul_ps(rsq21,rinv21);
1201 r21 = _mm256_andnot_ps(dummy_mask,r21);
1203 /* EWALD ELECTROSTATICS */
1205 /* Analytical PME correction */
1206 zeta2 = _mm256_mul_ps(beta2,rsq21);
1207 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
1208 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1209 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1210 felec = _mm256_mul_ps(qq21,felec);
1211 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1212 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1213 velec = _mm256_sub_ps(rinv21,pmecorrV);
1214 velec = _mm256_mul_ps(qq21,velec);
1216 /* Update potential sum for this i atom from the interaction with this j atom. */
1217 velec = _mm256_andnot_ps(dummy_mask,velec);
1218 velecsum = _mm256_add_ps(velecsum,velec);
1222 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1224 /* Calculate temporary vectorial force */
1225 tx = _mm256_mul_ps(fscal,dx21);
1226 ty = _mm256_mul_ps(fscal,dy21);
1227 tz = _mm256_mul_ps(fscal,dz21);
1229 /* Update vectorial force */
1230 fix2 = _mm256_add_ps(fix2,tx);
1231 fiy2 = _mm256_add_ps(fiy2,ty);
1232 fiz2 = _mm256_add_ps(fiz2,tz);
1234 fjx1 = _mm256_add_ps(fjx1,tx);
1235 fjy1 = _mm256_add_ps(fjy1,ty);
1236 fjz1 = _mm256_add_ps(fjz1,tz);
1238 /**************************
1239 * CALCULATE INTERACTIONS *
1240 **************************/
1242 r22 = _mm256_mul_ps(rsq22,rinv22);
1243 r22 = _mm256_andnot_ps(dummy_mask,r22);
1245 /* EWALD ELECTROSTATICS */
1247 /* Analytical PME correction */
1248 zeta2 = _mm256_mul_ps(beta2,rsq22);
1249 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
1250 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1251 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1252 felec = _mm256_mul_ps(qq22,felec);
1253 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1254 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1255 velec = _mm256_sub_ps(rinv22,pmecorrV);
1256 velec = _mm256_mul_ps(qq22,velec);
1258 /* Update potential sum for this i atom from the interaction with this j atom. */
1259 velec = _mm256_andnot_ps(dummy_mask,velec);
1260 velecsum = _mm256_add_ps(velecsum,velec);
1264 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1266 /* Calculate temporary vectorial force */
1267 tx = _mm256_mul_ps(fscal,dx22);
1268 ty = _mm256_mul_ps(fscal,dy22);
1269 tz = _mm256_mul_ps(fscal,dz22);
1271 /* Update vectorial force */
1272 fix2 = _mm256_add_ps(fix2,tx);
1273 fiy2 = _mm256_add_ps(fiy2,ty);
1274 fiz2 = _mm256_add_ps(fiz2,tz);
1276 fjx2 = _mm256_add_ps(fjx2,tx);
1277 fjy2 = _mm256_add_ps(fjy2,ty);
1278 fjz2 = _mm256_add_ps(fjz2,tz);
1280 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1281 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1282 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1283 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1284 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1285 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1286 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1287 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1289 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1290 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1292 /* Inner loop uses 799 flops */
1295 /* End of innermost loop */
1297 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1298 f+i_coord_offset,fshift+i_shift_offset);
1301 /* Update potential energies */
1302 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1303 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1305 /* Increment number of inner iterations */
1306 inneriter += j_index_end - j_index_start;
1308 /* Outer loop uses 20 flops */
1311 /* Increment number of outer iterations */
1314 /* Update outer/inner flops */
1316 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*799);
1319 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3W3_F_avx_256_single
1320 * Electrostatics interaction: Ewald
1321 * VdW interaction: CubicSplineTable
1322 * Geometry: Water3-Water3
1323 * Calculate force/pot: Force
1326 nb_kernel_ElecEw_VdwCSTab_GeomW3W3_F_avx_256_single
1327 (t_nblist * gmx_restrict nlist,
1328 rvec * gmx_restrict xx,
1329 rvec * gmx_restrict ff,
1330 t_forcerec * gmx_restrict fr,
1331 t_mdatoms * gmx_restrict mdatoms,
1332 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1333 t_nrnb * gmx_restrict nrnb)
1335 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1336 * just 0 for non-waters.
1337 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1338 * jnr indices corresponding to data put in the four positions in the SIMD register.
1340 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1341 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1342 int jnrA,jnrB,jnrC,jnrD;
1343 int jnrE,jnrF,jnrG,jnrH;
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 j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1348 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1349 real rcutoff_scalar;
1350 real *shiftvec,*fshift,*x,*f;
1351 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1352 real scratch[4*DIM];
1353 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1354 real * vdwioffsetptr0;
1355 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1356 real * vdwioffsetptr1;
1357 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1358 real * vdwioffsetptr2;
1359 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1360 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
1361 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1362 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1363 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1364 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1365 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1366 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1367 __m256 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1368 __m256 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1369 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1370 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1371 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1372 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1373 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1374 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1375 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
1378 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1381 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
1382 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
1384 __m128i vfitab_lo,vfitab_hi;
1385 __m128i ifour = _mm_set1_epi32(4);
1386 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1389 __m128i ewitab_lo,ewitab_hi;
1390 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1391 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1393 __m256 dummy_mask,cutoff_mask;
1394 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1395 __m256 one = _mm256_set1_ps(1.0);
1396 __m256 two = _mm256_set1_ps(2.0);
1402 jindex = nlist->jindex;
1404 shiftidx = nlist->shift;
1406 shiftvec = fr->shift_vec[0];
1407 fshift = fr->fshift[0];
1408 facel = _mm256_set1_ps(fr->epsfac);
1409 charge = mdatoms->chargeA;
1410 nvdwtype = fr->ntype;
1411 vdwparam = fr->nbfp;
1412 vdwtype = mdatoms->typeA;
1414 vftab = kernel_data->table_vdw->data;
1415 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
1417 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
1418 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
1419 beta2 = _mm256_mul_ps(beta,beta);
1420 beta3 = _mm256_mul_ps(beta,beta2);
1422 ewtab = fr->ic->tabq_coul_F;
1423 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
1424 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
1426 /* Setup water-specific parameters */
1427 inr = nlist->iinr[0];
1428 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
1429 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1430 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1431 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1433 jq0 = _mm256_set1_ps(charge[inr+0]);
1434 jq1 = _mm256_set1_ps(charge[inr+1]);
1435 jq2 = _mm256_set1_ps(charge[inr+2]);
1436 vdwjidx0A = 2*vdwtype[inr+0];
1437 qq00 = _mm256_mul_ps(iq0,jq0);
1438 c6_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
1439 c12_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
1440 qq01 = _mm256_mul_ps(iq0,jq1);
1441 qq02 = _mm256_mul_ps(iq0,jq2);
1442 qq10 = _mm256_mul_ps(iq1,jq0);
1443 qq11 = _mm256_mul_ps(iq1,jq1);
1444 qq12 = _mm256_mul_ps(iq1,jq2);
1445 qq20 = _mm256_mul_ps(iq2,jq0);
1446 qq21 = _mm256_mul_ps(iq2,jq1);
1447 qq22 = _mm256_mul_ps(iq2,jq2);
1449 /* Avoid stupid compiler warnings */
1450 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1451 j_coord_offsetA = 0;
1452 j_coord_offsetB = 0;
1453 j_coord_offsetC = 0;
1454 j_coord_offsetD = 0;
1455 j_coord_offsetE = 0;
1456 j_coord_offsetF = 0;
1457 j_coord_offsetG = 0;
1458 j_coord_offsetH = 0;
1463 for(iidx=0;iidx<4*DIM;iidx++)
1465 scratch[iidx] = 0.0;
1468 /* Start outer loop over neighborlists */
1469 for(iidx=0; iidx<nri; iidx++)
1471 /* Load shift vector for this list */
1472 i_shift_offset = DIM*shiftidx[iidx];
1474 /* Load limits for loop over neighbors */
1475 j_index_start = jindex[iidx];
1476 j_index_end = jindex[iidx+1];
1478 /* Get outer coordinate index */
1480 i_coord_offset = DIM*inr;
1482 /* Load i particle coords and add shift vector */
1483 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1484 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1486 fix0 = _mm256_setzero_ps();
1487 fiy0 = _mm256_setzero_ps();
1488 fiz0 = _mm256_setzero_ps();
1489 fix1 = _mm256_setzero_ps();
1490 fiy1 = _mm256_setzero_ps();
1491 fiz1 = _mm256_setzero_ps();
1492 fix2 = _mm256_setzero_ps();
1493 fiy2 = _mm256_setzero_ps();
1494 fiz2 = _mm256_setzero_ps();
1496 /* Start inner kernel loop */
1497 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1500 /* Get j neighbor index, and coordinate index */
1502 jnrB = jjnr[jidx+1];
1503 jnrC = jjnr[jidx+2];
1504 jnrD = jjnr[jidx+3];
1505 jnrE = jjnr[jidx+4];
1506 jnrF = jjnr[jidx+5];
1507 jnrG = jjnr[jidx+6];
1508 jnrH = jjnr[jidx+7];
1509 j_coord_offsetA = DIM*jnrA;
1510 j_coord_offsetB = DIM*jnrB;
1511 j_coord_offsetC = DIM*jnrC;
1512 j_coord_offsetD = DIM*jnrD;
1513 j_coord_offsetE = DIM*jnrE;
1514 j_coord_offsetF = DIM*jnrF;
1515 j_coord_offsetG = DIM*jnrG;
1516 j_coord_offsetH = DIM*jnrH;
1518 /* load j atom coordinates */
1519 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1520 x+j_coord_offsetC,x+j_coord_offsetD,
1521 x+j_coord_offsetE,x+j_coord_offsetF,
1522 x+j_coord_offsetG,x+j_coord_offsetH,
1523 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1525 /* Calculate displacement vector */
1526 dx00 = _mm256_sub_ps(ix0,jx0);
1527 dy00 = _mm256_sub_ps(iy0,jy0);
1528 dz00 = _mm256_sub_ps(iz0,jz0);
1529 dx01 = _mm256_sub_ps(ix0,jx1);
1530 dy01 = _mm256_sub_ps(iy0,jy1);
1531 dz01 = _mm256_sub_ps(iz0,jz1);
1532 dx02 = _mm256_sub_ps(ix0,jx2);
1533 dy02 = _mm256_sub_ps(iy0,jy2);
1534 dz02 = _mm256_sub_ps(iz0,jz2);
1535 dx10 = _mm256_sub_ps(ix1,jx0);
1536 dy10 = _mm256_sub_ps(iy1,jy0);
1537 dz10 = _mm256_sub_ps(iz1,jz0);
1538 dx11 = _mm256_sub_ps(ix1,jx1);
1539 dy11 = _mm256_sub_ps(iy1,jy1);
1540 dz11 = _mm256_sub_ps(iz1,jz1);
1541 dx12 = _mm256_sub_ps(ix1,jx2);
1542 dy12 = _mm256_sub_ps(iy1,jy2);
1543 dz12 = _mm256_sub_ps(iz1,jz2);
1544 dx20 = _mm256_sub_ps(ix2,jx0);
1545 dy20 = _mm256_sub_ps(iy2,jy0);
1546 dz20 = _mm256_sub_ps(iz2,jz0);
1547 dx21 = _mm256_sub_ps(ix2,jx1);
1548 dy21 = _mm256_sub_ps(iy2,jy1);
1549 dz21 = _mm256_sub_ps(iz2,jz1);
1550 dx22 = _mm256_sub_ps(ix2,jx2);
1551 dy22 = _mm256_sub_ps(iy2,jy2);
1552 dz22 = _mm256_sub_ps(iz2,jz2);
1554 /* Calculate squared distance and things based on it */
1555 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1556 rsq01 = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
1557 rsq02 = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
1558 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1559 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1560 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1561 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1562 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1563 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1565 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1566 rinv01 = gmx_mm256_invsqrt_ps(rsq01);
1567 rinv02 = gmx_mm256_invsqrt_ps(rsq02);
1568 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1569 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1570 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1571 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1572 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1573 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1575 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
1576 rinvsq01 = _mm256_mul_ps(rinv01,rinv01);
1577 rinvsq02 = _mm256_mul_ps(rinv02,rinv02);
1578 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1579 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1580 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1581 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1582 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1583 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1585 fjx0 = _mm256_setzero_ps();
1586 fjy0 = _mm256_setzero_ps();
1587 fjz0 = _mm256_setzero_ps();
1588 fjx1 = _mm256_setzero_ps();
1589 fjy1 = _mm256_setzero_ps();
1590 fjz1 = _mm256_setzero_ps();
1591 fjx2 = _mm256_setzero_ps();
1592 fjy2 = _mm256_setzero_ps();
1593 fjz2 = _mm256_setzero_ps();
1595 /**************************
1596 * CALCULATE INTERACTIONS *
1597 **************************/
1599 r00 = _mm256_mul_ps(rsq00,rinv00);
1601 /* Calculate table index by multiplying r with table scale and truncate to integer */
1602 rt = _mm256_mul_ps(r00,vftabscale);
1603 vfitab = _mm256_cvttps_epi32(rt);
1604 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1605 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1606 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1607 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1608 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
1609 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
1611 /* EWALD ELECTROSTATICS */
1613 /* Analytical PME correction */
1614 zeta2 = _mm256_mul_ps(beta2,rsq00);
1615 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
1616 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1617 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1618 felec = _mm256_mul_ps(qq00,felec);
1620 /* CUBIC SPLINE TABLE DISPERSION */
1621 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1622 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1623 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1624 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1625 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1626 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1627 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1628 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1629 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1630 Heps = _mm256_mul_ps(vfeps,H);
1631 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1632 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1633 fvdw6 = _mm256_mul_ps(c6_00,FF);
1635 /* CUBIC SPLINE TABLE REPULSION */
1636 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1637 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1638 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1639 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1640 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1641 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1642 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1643 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1644 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1645 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1646 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1647 Heps = _mm256_mul_ps(vfeps,H);
1648 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1649 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1650 fvdw12 = _mm256_mul_ps(c12_00,FF);
1651 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1653 fscal = _mm256_add_ps(felec,fvdw);
1655 /* Calculate temporary vectorial force */
1656 tx = _mm256_mul_ps(fscal,dx00);
1657 ty = _mm256_mul_ps(fscal,dy00);
1658 tz = _mm256_mul_ps(fscal,dz00);
1660 /* Update vectorial force */
1661 fix0 = _mm256_add_ps(fix0,tx);
1662 fiy0 = _mm256_add_ps(fiy0,ty);
1663 fiz0 = _mm256_add_ps(fiz0,tz);
1665 fjx0 = _mm256_add_ps(fjx0,tx);
1666 fjy0 = _mm256_add_ps(fjy0,ty);
1667 fjz0 = _mm256_add_ps(fjz0,tz);
1669 /**************************
1670 * CALCULATE INTERACTIONS *
1671 **************************/
1673 r01 = _mm256_mul_ps(rsq01,rinv01);
1675 /* EWALD ELECTROSTATICS */
1677 /* Analytical PME correction */
1678 zeta2 = _mm256_mul_ps(beta2,rsq01);
1679 rinv3 = _mm256_mul_ps(rinvsq01,rinv01);
1680 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1681 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1682 felec = _mm256_mul_ps(qq01,felec);
1686 /* Calculate temporary vectorial force */
1687 tx = _mm256_mul_ps(fscal,dx01);
1688 ty = _mm256_mul_ps(fscal,dy01);
1689 tz = _mm256_mul_ps(fscal,dz01);
1691 /* Update vectorial force */
1692 fix0 = _mm256_add_ps(fix0,tx);
1693 fiy0 = _mm256_add_ps(fiy0,ty);
1694 fiz0 = _mm256_add_ps(fiz0,tz);
1696 fjx1 = _mm256_add_ps(fjx1,tx);
1697 fjy1 = _mm256_add_ps(fjy1,ty);
1698 fjz1 = _mm256_add_ps(fjz1,tz);
1700 /**************************
1701 * CALCULATE INTERACTIONS *
1702 **************************/
1704 r02 = _mm256_mul_ps(rsq02,rinv02);
1706 /* EWALD ELECTROSTATICS */
1708 /* Analytical PME correction */
1709 zeta2 = _mm256_mul_ps(beta2,rsq02);
1710 rinv3 = _mm256_mul_ps(rinvsq02,rinv02);
1711 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1712 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1713 felec = _mm256_mul_ps(qq02,felec);
1717 /* Calculate temporary vectorial force */
1718 tx = _mm256_mul_ps(fscal,dx02);
1719 ty = _mm256_mul_ps(fscal,dy02);
1720 tz = _mm256_mul_ps(fscal,dz02);
1722 /* Update vectorial force */
1723 fix0 = _mm256_add_ps(fix0,tx);
1724 fiy0 = _mm256_add_ps(fiy0,ty);
1725 fiz0 = _mm256_add_ps(fiz0,tz);
1727 fjx2 = _mm256_add_ps(fjx2,tx);
1728 fjy2 = _mm256_add_ps(fjy2,ty);
1729 fjz2 = _mm256_add_ps(fjz2,tz);
1731 /**************************
1732 * CALCULATE INTERACTIONS *
1733 **************************/
1735 r10 = _mm256_mul_ps(rsq10,rinv10);
1737 /* EWALD ELECTROSTATICS */
1739 /* Analytical PME correction */
1740 zeta2 = _mm256_mul_ps(beta2,rsq10);
1741 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
1742 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1743 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1744 felec = _mm256_mul_ps(qq10,felec);
1748 /* Calculate temporary vectorial force */
1749 tx = _mm256_mul_ps(fscal,dx10);
1750 ty = _mm256_mul_ps(fscal,dy10);
1751 tz = _mm256_mul_ps(fscal,dz10);
1753 /* Update vectorial force */
1754 fix1 = _mm256_add_ps(fix1,tx);
1755 fiy1 = _mm256_add_ps(fiy1,ty);
1756 fiz1 = _mm256_add_ps(fiz1,tz);
1758 fjx0 = _mm256_add_ps(fjx0,tx);
1759 fjy0 = _mm256_add_ps(fjy0,ty);
1760 fjz0 = _mm256_add_ps(fjz0,tz);
1762 /**************************
1763 * CALCULATE INTERACTIONS *
1764 **************************/
1766 r11 = _mm256_mul_ps(rsq11,rinv11);
1768 /* EWALD ELECTROSTATICS */
1770 /* Analytical PME correction */
1771 zeta2 = _mm256_mul_ps(beta2,rsq11);
1772 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
1773 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1774 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1775 felec = _mm256_mul_ps(qq11,felec);
1779 /* Calculate temporary vectorial force */
1780 tx = _mm256_mul_ps(fscal,dx11);
1781 ty = _mm256_mul_ps(fscal,dy11);
1782 tz = _mm256_mul_ps(fscal,dz11);
1784 /* Update vectorial force */
1785 fix1 = _mm256_add_ps(fix1,tx);
1786 fiy1 = _mm256_add_ps(fiy1,ty);
1787 fiz1 = _mm256_add_ps(fiz1,tz);
1789 fjx1 = _mm256_add_ps(fjx1,tx);
1790 fjy1 = _mm256_add_ps(fjy1,ty);
1791 fjz1 = _mm256_add_ps(fjz1,tz);
1793 /**************************
1794 * CALCULATE INTERACTIONS *
1795 **************************/
1797 r12 = _mm256_mul_ps(rsq12,rinv12);
1799 /* EWALD ELECTROSTATICS */
1801 /* Analytical PME correction */
1802 zeta2 = _mm256_mul_ps(beta2,rsq12);
1803 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
1804 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1805 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1806 felec = _mm256_mul_ps(qq12,felec);
1810 /* Calculate temporary vectorial force */
1811 tx = _mm256_mul_ps(fscal,dx12);
1812 ty = _mm256_mul_ps(fscal,dy12);
1813 tz = _mm256_mul_ps(fscal,dz12);
1815 /* Update vectorial force */
1816 fix1 = _mm256_add_ps(fix1,tx);
1817 fiy1 = _mm256_add_ps(fiy1,ty);
1818 fiz1 = _mm256_add_ps(fiz1,tz);
1820 fjx2 = _mm256_add_ps(fjx2,tx);
1821 fjy2 = _mm256_add_ps(fjy2,ty);
1822 fjz2 = _mm256_add_ps(fjz2,tz);
1824 /**************************
1825 * CALCULATE INTERACTIONS *
1826 **************************/
1828 r20 = _mm256_mul_ps(rsq20,rinv20);
1830 /* EWALD ELECTROSTATICS */
1832 /* Analytical PME correction */
1833 zeta2 = _mm256_mul_ps(beta2,rsq20);
1834 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
1835 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1836 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1837 felec = _mm256_mul_ps(qq20,felec);
1841 /* Calculate temporary vectorial force */
1842 tx = _mm256_mul_ps(fscal,dx20);
1843 ty = _mm256_mul_ps(fscal,dy20);
1844 tz = _mm256_mul_ps(fscal,dz20);
1846 /* Update vectorial force */
1847 fix2 = _mm256_add_ps(fix2,tx);
1848 fiy2 = _mm256_add_ps(fiy2,ty);
1849 fiz2 = _mm256_add_ps(fiz2,tz);
1851 fjx0 = _mm256_add_ps(fjx0,tx);
1852 fjy0 = _mm256_add_ps(fjy0,ty);
1853 fjz0 = _mm256_add_ps(fjz0,tz);
1855 /**************************
1856 * CALCULATE INTERACTIONS *
1857 **************************/
1859 r21 = _mm256_mul_ps(rsq21,rinv21);
1861 /* EWALD ELECTROSTATICS */
1863 /* Analytical PME correction */
1864 zeta2 = _mm256_mul_ps(beta2,rsq21);
1865 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
1866 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1867 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1868 felec = _mm256_mul_ps(qq21,felec);
1872 /* Calculate temporary vectorial force */
1873 tx = _mm256_mul_ps(fscal,dx21);
1874 ty = _mm256_mul_ps(fscal,dy21);
1875 tz = _mm256_mul_ps(fscal,dz21);
1877 /* Update vectorial force */
1878 fix2 = _mm256_add_ps(fix2,tx);
1879 fiy2 = _mm256_add_ps(fiy2,ty);
1880 fiz2 = _mm256_add_ps(fiz2,tz);
1882 fjx1 = _mm256_add_ps(fjx1,tx);
1883 fjy1 = _mm256_add_ps(fjy1,ty);
1884 fjz1 = _mm256_add_ps(fjz1,tz);
1886 /**************************
1887 * CALCULATE INTERACTIONS *
1888 **************************/
1890 r22 = _mm256_mul_ps(rsq22,rinv22);
1892 /* EWALD ELECTROSTATICS */
1894 /* Analytical PME correction */
1895 zeta2 = _mm256_mul_ps(beta2,rsq22);
1896 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
1897 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1898 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1899 felec = _mm256_mul_ps(qq22,felec);
1903 /* Calculate temporary vectorial force */
1904 tx = _mm256_mul_ps(fscal,dx22);
1905 ty = _mm256_mul_ps(fscal,dy22);
1906 tz = _mm256_mul_ps(fscal,dz22);
1908 /* Update vectorial force */
1909 fix2 = _mm256_add_ps(fix2,tx);
1910 fiy2 = _mm256_add_ps(fiy2,ty);
1911 fiz2 = _mm256_add_ps(fiz2,tz);
1913 fjx2 = _mm256_add_ps(fjx2,tx);
1914 fjy2 = _mm256_add_ps(fjy2,ty);
1915 fjz2 = _mm256_add_ps(fjz2,tz);
1917 fjptrA = f+j_coord_offsetA;
1918 fjptrB = f+j_coord_offsetB;
1919 fjptrC = f+j_coord_offsetC;
1920 fjptrD = f+j_coord_offsetD;
1921 fjptrE = f+j_coord_offsetE;
1922 fjptrF = f+j_coord_offsetF;
1923 fjptrG = f+j_coord_offsetG;
1924 fjptrH = f+j_coord_offsetH;
1926 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1927 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1929 /* Inner loop uses 530 flops */
1932 if(jidx<j_index_end)
1935 /* Get j neighbor index, and coordinate index */
1936 jnrlistA = jjnr[jidx];
1937 jnrlistB = jjnr[jidx+1];
1938 jnrlistC = jjnr[jidx+2];
1939 jnrlistD = jjnr[jidx+3];
1940 jnrlistE = jjnr[jidx+4];
1941 jnrlistF = jjnr[jidx+5];
1942 jnrlistG = jjnr[jidx+6];
1943 jnrlistH = jjnr[jidx+7];
1944 /* Sign of each element will be negative for non-real atoms.
1945 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1946 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1948 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1949 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1951 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1952 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1953 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1954 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1955 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1956 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1957 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1958 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1959 j_coord_offsetA = DIM*jnrA;
1960 j_coord_offsetB = DIM*jnrB;
1961 j_coord_offsetC = DIM*jnrC;
1962 j_coord_offsetD = DIM*jnrD;
1963 j_coord_offsetE = DIM*jnrE;
1964 j_coord_offsetF = DIM*jnrF;
1965 j_coord_offsetG = DIM*jnrG;
1966 j_coord_offsetH = DIM*jnrH;
1968 /* load j atom coordinates */
1969 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1970 x+j_coord_offsetC,x+j_coord_offsetD,
1971 x+j_coord_offsetE,x+j_coord_offsetF,
1972 x+j_coord_offsetG,x+j_coord_offsetH,
1973 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1975 /* Calculate displacement vector */
1976 dx00 = _mm256_sub_ps(ix0,jx0);
1977 dy00 = _mm256_sub_ps(iy0,jy0);
1978 dz00 = _mm256_sub_ps(iz0,jz0);
1979 dx01 = _mm256_sub_ps(ix0,jx1);
1980 dy01 = _mm256_sub_ps(iy0,jy1);
1981 dz01 = _mm256_sub_ps(iz0,jz1);
1982 dx02 = _mm256_sub_ps(ix0,jx2);
1983 dy02 = _mm256_sub_ps(iy0,jy2);
1984 dz02 = _mm256_sub_ps(iz0,jz2);
1985 dx10 = _mm256_sub_ps(ix1,jx0);
1986 dy10 = _mm256_sub_ps(iy1,jy0);
1987 dz10 = _mm256_sub_ps(iz1,jz0);
1988 dx11 = _mm256_sub_ps(ix1,jx1);
1989 dy11 = _mm256_sub_ps(iy1,jy1);
1990 dz11 = _mm256_sub_ps(iz1,jz1);
1991 dx12 = _mm256_sub_ps(ix1,jx2);
1992 dy12 = _mm256_sub_ps(iy1,jy2);
1993 dz12 = _mm256_sub_ps(iz1,jz2);
1994 dx20 = _mm256_sub_ps(ix2,jx0);
1995 dy20 = _mm256_sub_ps(iy2,jy0);
1996 dz20 = _mm256_sub_ps(iz2,jz0);
1997 dx21 = _mm256_sub_ps(ix2,jx1);
1998 dy21 = _mm256_sub_ps(iy2,jy1);
1999 dz21 = _mm256_sub_ps(iz2,jz1);
2000 dx22 = _mm256_sub_ps(ix2,jx2);
2001 dy22 = _mm256_sub_ps(iy2,jy2);
2002 dz22 = _mm256_sub_ps(iz2,jz2);
2004 /* Calculate squared distance and things based on it */
2005 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
2006 rsq01 = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
2007 rsq02 = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
2008 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
2009 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
2010 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
2011 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
2012 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
2013 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
2015 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
2016 rinv01 = gmx_mm256_invsqrt_ps(rsq01);
2017 rinv02 = gmx_mm256_invsqrt_ps(rsq02);
2018 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
2019 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
2020 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
2021 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
2022 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
2023 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
2025 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
2026 rinvsq01 = _mm256_mul_ps(rinv01,rinv01);
2027 rinvsq02 = _mm256_mul_ps(rinv02,rinv02);
2028 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
2029 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
2030 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
2031 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
2032 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
2033 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
2035 fjx0 = _mm256_setzero_ps();
2036 fjy0 = _mm256_setzero_ps();
2037 fjz0 = _mm256_setzero_ps();
2038 fjx1 = _mm256_setzero_ps();
2039 fjy1 = _mm256_setzero_ps();
2040 fjz1 = _mm256_setzero_ps();
2041 fjx2 = _mm256_setzero_ps();
2042 fjy2 = _mm256_setzero_ps();
2043 fjz2 = _mm256_setzero_ps();
2045 /**************************
2046 * CALCULATE INTERACTIONS *
2047 **************************/
2049 r00 = _mm256_mul_ps(rsq00,rinv00);
2050 r00 = _mm256_andnot_ps(dummy_mask,r00);
2052 /* Calculate table index by multiplying r with table scale and truncate to integer */
2053 rt = _mm256_mul_ps(r00,vftabscale);
2054 vfitab = _mm256_cvttps_epi32(rt);
2055 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2056 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2057 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2058 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2059 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
2060 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
2062 /* EWALD ELECTROSTATICS */
2064 /* Analytical PME correction */
2065 zeta2 = _mm256_mul_ps(beta2,rsq00);
2066 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
2067 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2068 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2069 felec = _mm256_mul_ps(qq00,felec);
2071 /* CUBIC SPLINE TABLE DISPERSION */
2072 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2073 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2074 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2075 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2076 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2077 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2078 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2079 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2080 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2081 Heps = _mm256_mul_ps(vfeps,H);
2082 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2083 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2084 fvdw6 = _mm256_mul_ps(c6_00,FF);
2086 /* CUBIC SPLINE TABLE REPULSION */
2087 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
2088 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
2089 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2090 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2091 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2092 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2093 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2094 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2095 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2096 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2097 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2098 Heps = _mm256_mul_ps(vfeps,H);
2099 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2100 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2101 fvdw12 = _mm256_mul_ps(c12_00,FF);
2102 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
2104 fscal = _mm256_add_ps(felec,fvdw);
2106 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2108 /* Calculate temporary vectorial force */
2109 tx = _mm256_mul_ps(fscal,dx00);
2110 ty = _mm256_mul_ps(fscal,dy00);
2111 tz = _mm256_mul_ps(fscal,dz00);
2113 /* Update vectorial force */
2114 fix0 = _mm256_add_ps(fix0,tx);
2115 fiy0 = _mm256_add_ps(fiy0,ty);
2116 fiz0 = _mm256_add_ps(fiz0,tz);
2118 fjx0 = _mm256_add_ps(fjx0,tx);
2119 fjy0 = _mm256_add_ps(fjy0,ty);
2120 fjz0 = _mm256_add_ps(fjz0,tz);
2122 /**************************
2123 * CALCULATE INTERACTIONS *
2124 **************************/
2126 r01 = _mm256_mul_ps(rsq01,rinv01);
2127 r01 = _mm256_andnot_ps(dummy_mask,r01);
2129 /* EWALD ELECTROSTATICS */
2131 /* Analytical PME correction */
2132 zeta2 = _mm256_mul_ps(beta2,rsq01);
2133 rinv3 = _mm256_mul_ps(rinvsq01,rinv01);
2134 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2135 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2136 felec = _mm256_mul_ps(qq01,felec);
2140 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2142 /* Calculate temporary vectorial force */
2143 tx = _mm256_mul_ps(fscal,dx01);
2144 ty = _mm256_mul_ps(fscal,dy01);
2145 tz = _mm256_mul_ps(fscal,dz01);
2147 /* Update vectorial force */
2148 fix0 = _mm256_add_ps(fix0,tx);
2149 fiy0 = _mm256_add_ps(fiy0,ty);
2150 fiz0 = _mm256_add_ps(fiz0,tz);
2152 fjx1 = _mm256_add_ps(fjx1,tx);
2153 fjy1 = _mm256_add_ps(fjy1,ty);
2154 fjz1 = _mm256_add_ps(fjz1,tz);
2156 /**************************
2157 * CALCULATE INTERACTIONS *
2158 **************************/
2160 r02 = _mm256_mul_ps(rsq02,rinv02);
2161 r02 = _mm256_andnot_ps(dummy_mask,r02);
2163 /* EWALD ELECTROSTATICS */
2165 /* Analytical PME correction */
2166 zeta2 = _mm256_mul_ps(beta2,rsq02);
2167 rinv3 = _mm256_mul_ps(rinvsq02,rinv02);
2168 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2169 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2170 felec = _mm256_mul_ps(qq02,felec);
2174 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2176 /* Calculate temporary vectorial force */
2177 tx = _mm256_mul_ps(fscal,dx02);
2178 ty = _mm256_mul_ps(fscal,dy02);
2179 tz = _mm256_mul_ps(fscal,dz02);
2181 /* Update vectorial force */
2182 fix0 = _mm256_add_ps(fix0,tx);
2183 fiy0 = _mm256_add_ps(fiy0,ty);
2184 fiz0 = _mm256_add_ps(fiz0,tz);
2186 fjx2 = _mm256_add_ps(fjx2,tx);
2187 fjy2 = _mm256_add_ps(fjy2,ty);
2188 fjz2 = _mm256_add_ps(fjz2,tz);
2190 /**************************
2191 * CALCULATE INTERACTIONS *
2192 **************************/
2194 r10 = _mm256_mul_ps(rsq10,rinv10);
2195 r10 = _mm256_andnot_ps(dummy_mask,r10);
2197 /* EWALD ELECTROSTATICS */
2199 /* Analytical PME correction */
2200 zeta2 = _mm256_mul_ps(beta2,rsq10);
2201 rinv3 = _mm256_mul_ps(rinvsq10,rinv10);
2202 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2203 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2204 felec = _mm256_mul_ps(qq10,felec);
2208 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2210 /* Calculate temporary vectorial force */
2211 tx = _mm256_mul_ps(fscal,dx10);
2212 ty = _mm256_mul_ps(fscal,dy10);
2213 tz = _mm256_mul_ps(fscal,dz10);
2215 /* Update vectorial force */
2216 fix1 = _mm256_add_ps(fix1,tx);
2217 fiy1 = _mm256_add_ps(fiy1,ty);
2218 fiz1 = _mm256_add_ps(fiz1,tz);
2220 fjx0 = _mm256_add_ps(fjx0,tx);
2221 fjy0 = _mm256_add_ps(fjy0,ty);
2222 fjz0 = _mm256_add_ps(fjz0,tz);
2224 /**************************
2225 * CALCULATE INTERACTIONS *
2226 **************************/
2228 r11 = _mm256_mul_ps(rsq11,rinv11);
2229 r11 = _mm256_andnot_ps(dummy_mask,r11);
2231 /* EWALD ELECTROSTATICS */
2233 /* Analytical PME correction */
2234 zeta2 = _mm256_mul_ps(beta2,rsq11);
2235 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
2236 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2237 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2238 felec = _mm256_mul_ps(qq11,felec);
2242 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2244 /* Calculate temporary vectorial force */
2245 tx = _mm256_mul_ps(fscal,dx11);
2246 ty = _mm256_mul_ps(fscal,dy11);
2247 tz = _mm256_mul_ps(fscal,dz11);
2249 /* Update vectorial force */
2250 fix1 = _mm256_add_ps(fix1,tx);
2251 fiy1 = _mm256_add_ps(fiy1,ty);
2252 fiz1 = _mm256_add_ps(fiz1,tz);
2254 fjx1 = _mm256_add_ps(fjx1,tx);
2255 fjy1 = _mm256_add_ps(fjy1,ty);
2256 fjz1 = _mm256_add_ps(fjz1,tz);
2258 /**************************
2259 * CALCULATE INTERACTIONS *
2260 **************************/
2262 r12 = _mm256_mul_ps(rsq12,rinv12);
2263 r12 = _mm256_andnot_ps(dummy_mask,r12);
2265 /* EWALD ELECTROSTATICS */
2267 /* Analytical PME correction */
2268 zeta2 = _mm256_mul_ps(beta2,rsq12);
2269 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
2270 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2271 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2272 felec = _mm256_mul_ps(qq12,felec);
2276 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2278 /* Calculate temporary vectorial force */
2279 tx = _mm256_mul_ps(fscal,dx12);
2280 ty = _mm256_mul_ps(fscal,dy12);
2281 tz = _mm256_mul_ps(fscal,dz12);
2283 /* Update vectorial force */
2284 fix1 = _mm256_add_ps(fix1,tx);
2285 fiy1 = _mm256_add_ps(fiy1,ty);
2286 fiz1 = _mm256_add_ps(fiz1,tz);
2288 fjx2 = _mm256_add_ps(fjx2,tx);
2289 fjy2 = _mm256_add_ps(fjy2,ty);
2290 fjz2 = _mm256_add_ps(fjz2,tz);
2292 /**************************
2293 * CALCULATE INTERACTIONS *
2294 **************************/
2296 r20 = _mm256_mul_ps(rsq20,rinv20);
2297 r20 = _mm256_andnot_ps(dummy_mask,r20);
2299 /* EWALD ELECTROSTATICS */
2301 /* Analytical PME correction */
2302 zeta2 = _mm256_mul_ps(beta2,rsq20);
2303 rinv3 = _mm256_mul_ps(rinvsq20,rinv20);
2304 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2305 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2306 felec = _mm256_mul_ps(qq20,felec);
2310 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2312 /* Calculate temporary vectorial force */
2313 tx = _mm256_mul_ps(fscal,dx20);
2314 ty = _mm256_mul_ps(fscal,dy20);
2315 tz = _mm256_mul_ps(fscal,dz20);
2317 /* Update vectorial force */
2318 fix2 = _mm256_add_ps(fix2,tx);
2319 fiy2 = _mm256_add_ps(fiy2,ty);
2320 fiz2 = _mm256_add_ps(fiz2,tz);
2322 fjx0 = _mm256_add_ps(fjx0,tx);
2323 fjy0 = _mm256_add_ps(fjy0,ty);
2324 fjz0 = _mm256_add_ps(fjz0,tz);
2326 /**************************
2327 * CALCULATE INTERACTIONS *
2328 **************************/
2330 r21 = _mm256_mul_ps(rsq21,rinv21);
2331 r21 = _mm256_andnot_ps(dummy_mask,r21);
2333 /* EWALD ELECTROSTATICS */
2335 /* Analytical PME correction */
2336 zeta2 = _mm256_mul_ps(beta2,rsq21);
2337 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
2338 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2339 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2340 felec = _mm256_mul_ps(qq21,felec);
2344 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2346 /* Calculate temporary vectorial force */
2347 tx = _mm256_mul_ps(fscal,dx21);
2348 ty = _mm256_mul_ps(fscal,dy21);
2349 tz = _mm256_mul_ps(fscal,dz21);
2351 /* Update vectorial force */
2352 fix2 = _mm256_add_ps(fix2,tx);
2353 fiy2 = _mm256_add_ps(fiy2,ty);
2354 fiz2 = _mm256_add_ps(fiz2,tz);
2356 fjx1 = _mm256_add_ps(fjx1,tx);
2357 fjy1 = _mm256_add_ps(fjy1,ty);
2358 fjz1 = _mm256_add_ps(fjz1,tz);
2360 /**************************
2361 * CALCULATE INTERACTIONS *
2362 **************************/
2364 r22 = _mm256_mul_ps(rsq22,rinv22);
2365 r22 = _mm256_andnot_ps(dummy_mask,r22);
2367 /* EWALD ELECTROSTATICS */
2369 /* Analytical PME correction */
2370 zeta2 = _mm256_mul_ps(beta2,rsq22);
2371 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
2372 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2373 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2374 felec = _mm256_mul_ps(qq22,felec);
2378 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2380 /* Calculate temporary vectorial force */
2381 tx = _mm256_mul_ps(fscal,dx22);
2382 ty = _mm256_mul_ps(fscal,dy22);
2383 tz = _mm256_mul_ps(fscal,dz22);
2385 /* Update vectorial force */
2386 fix2 = _mm256_add_ps(fix2,tx);
2387 fiy2 = _mm256_add_ps(fiy2,ty);
2388 fiz2 = _mm256_add_ps(fiz2,tz);
2390 fjx2 = _mm256_add_ps(fjx2,tx);
2391 fjy2 = _mm256_add_ps(fjy2,ty);
2392 fjz2 = _mm256_add_ps(fjz2,tz);
2394 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2395 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2396 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2397 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2398 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
2399 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
2400 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
2401 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
2403 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
2404 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2406 /* Inner loop uses 539 flops */
2409 /* End of innermost loop */
2411 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2412 f+i_coord_offset,fshift+i_shift_offset);
2414 /* Increment number of inner iterations */
2415 inneriter += j_index_end - j_index_start;
2417 /* Outer loop uses 18 flops */
2420 /* Increment number of outer iterations */
2423 /* Update outer/inner flops */
2425 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*539);