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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 "types/simple.h"
46 #include "gromacs/math/vec.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_GeomW4W4_VF_avx_256_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwCSTab_GeomW4W4_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 real * vdwioffsetptr3;
95 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
96 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
97 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
98 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
99 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
100 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
101 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
102 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
103 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
104 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
105 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
106 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
107 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
108 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
109 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
110 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
111 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
112 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
113 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
114 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
117 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
120 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
121 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
123 __m128i vfitab_lo,vfitab_hi;
124 __m128i ifour = _mm_set1_epi32(4);
125 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
128 __m128i ewitab_lo,ewitab_hi;
129 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
130 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
132 __m256 dummy_mask,cutoff_mask;
133 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
134 __m256 one = _mm256_set1_ps(1.0);
135 __m256 two = _mm256_set1_ps(2.0);
141 jindex = nlist->jindex;
143 shiftidx = nlist->shift;
145 shiftvec = fr->shift_vec[0];
146 fshift = fr->fshift[0];
147 facel = _mm256_set1_ps(fr->epsfac);
148 charge = mdatoms->chargeA;
149 nvdwtype = fr->ntype;
151 vdwtype = mdatoms->typeA;
153 vftab = kernel_data->table_vdw->data;
154 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
156 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
157 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
158 beta2 = _mm256_mul_ps(beta,beta);
159 beta3 = _mm256_mul_ps(beta,beta2);
161 ewtab = fr->ic->tabq_coul_FDV0;
162 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
163 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
165 /* Setup water-specific parameters */
166 inr = nlist->iinr[0];
167 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
168 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
169 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
170 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
172 jq1 = _mm256_set1_ps(charge[inr+1]);
173 jq2 = _mm256_set1_ps(charge[inr+2]);
174 jq3 = _mm256_set1_ps(charge[inr+3]);
175 vdwjidx0A = 2*vdwtype[inr+0];
176 c6_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
177 c12_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
178 qq11 = _mm256_mul_ps(iq1,jq1);
179 qq12 = _mm256_mul_ps(iq1,jq2);
180 qq13 = _mm256_mul_ps(iq1,jq3);
181 qq21 = _mm256_mul_ps(iq2,jq1);
182 qq22 = _mm256_mul_ps(iq2,jq2);
183 qq23 = _mm256_mul_ps(iq2,jq3);
184 qq31 = _mm256_mul_ps(iq3,jq1);
185 qq32 = _mm256_mul_ps(iq3,jq2);
186 qq33 = _mm256_mul_ps(iq3,jq3);
188 /* Avoid stupid compiler warnings */
189 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
202 for(iidx=0;iidx<4*DIM;iidx++)
207 /* Start outer loop over neighborlists */
208 for(iidx=0; iidx<nri; iidx++)
210 /* Load shift vector for this list */
211 i_shift_offset = DIM*shiftidx[iidx];
213 /* Load limits for loop over neighbors */
214 j_index_start = jindex[iidx];
215 j_index_end = jindex[iidx+1];
217 /* Get outer coordinate index */
219 i_coord_offset = DIM*inr;
221 /* Load i particle coords and add shift vector */
222 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
223 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
225 fix0 = _mm256_setzero_ps();
226 fiy0 = _mm256_setzero_ps();
227 fiz0 = _mm256_setzero_ps();
228 fix1 = _mm256_setzero_ps();
229 fiy1 = _mm256_setzero_ps();
230 fiz1 = _mm256_setzero_ps();
231 fix2 = _mm256_setzero_ps();
232 fiy2 = _mm256_setzero_ps();
233 fiz2 = _mm256_setzero_ps();
234 fix3 = _mm256_setzero_ps();
235 fiy3 = _mm256_setzero_ps();
236 fiz3 = _mm256_setzero_ps();
238 /* Reset potential sums */
239 velecsum = _mm256_setzero_ps();
240 vvdwsum = _mm256_setzero_ps();
242 /* Start inner kernel loop */
243 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
246 /* Get j neighbor index, and coordinate index */
255 j_coord_offsetA = DIM*jnrA;
256 j_coord_offsetB = DIM*jnrB;
257 j_coord_offsetC = DIM*jnrC;
258 j_coord_offsetD = DIM*jnrD;
259 j_coord_offsetE = DIM*jnrE;
260 j_coord_offsetF = DIM*jnrF;
261 j_coord_offsetG = DIM*jnrG;
262 j_coord_offsetH = DIM*jnrH;
264 /* load j atom coordinates */
265 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
266 x+j_coord_offsetC,x+j_coord_offsetD,
267 x+j_coord_offsetE,x+j_coord_offsetF,
268 x+j_coord_offsetG,x+j_coord_offsetH,
269 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
270 &jy2,&jz2,&jx3,&jy3,&jz3);
272 /* Calculate displacement vector */
273 dx00 = _mm256_sub_ps(ix0,jx0);
274 dy00 = _mm256_sub_ps(iy0,jy0);
275 dz00 = _mm256_sub_ps(iz0,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 dx13 = _mm256_sub_ps(ix1,jx3);
283 dy13 = _mm256_sub_ps(iy1,jy3);
284 dz13 = _mm256_sub_ps(iz1,jz3);
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);
291 dx23 = _mm256_sub_ps(ix2,jx3);
292 dy23 = _mm256_sub_ps(iy2,jy3);
293 dz23 = _mm256_sub_ps(iz2,jz3);
294 dx31 = _mm256_sub_ps(ix3,jx1);
295 dy31 = _mm256_sub_ps(iy3,jy1);
296 dz31 = _mm256_sub_ps(iz3,jz1);
297 dx32 = _mm256_sub_ps(ix3,jx2);
298 dy32 = _mm256_sub_ps(iy3,jy2);
299 dz32 = _mm256_sub_ps(iz3,jz2);
300 dx33 = _mm256_sub_ps(ix3,jx3);
301 dy33 = _mm256_sub_ps(iy3,jy3);
302 dz33 = _mm256_sub_ps(iz3,jz3);
304 /* Calculate squared distance and things based on it */
305 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
306 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
307 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
308 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
309 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
310 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
311 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
312 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
313 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
314 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
316 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
317 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
318 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
319 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
320 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
321 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
322 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
323 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
324 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
325 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
327 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
328 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
329 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
330 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
331 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
332 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
333 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
334 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
335 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
337 fjx0 = _mm256_setzero_ps();
338 fjy0 = _mm256_setzero_ps();
339 fjz0 = _mm256_setzero_ps();
340 fjx1 = _mm256_setzero_ps();
341 fjy1 = _mm256_setzero_ps();
342 fjz1 = _mm256_setzero_ps();
343 fjx2 = _mm256_setzero_ps();
344 fjy2 = _mm256_setzero_ps();
345 fjz2 = _mm256_setzero_ps();
346 fjx3 = _mm256_setzero_ps();
347 fjy3 = _mm256_setzero_ps();
348 fjz3 = _mm256_setzero_ps();
350 /**************************
351 * CALCULATE INTERACTIONS *
352 **************************/
354 r00 = _mm256_mul_ps(rsq00,rinv00);
356 /* Calculate table index by multiplying r with table scale and truncate to integer */
357 rt = _mm256_mul_ps(r00,vftabscale);
358 vfitab = _mm256_cvttps_epi32(rt);
359 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
360 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
361 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
362 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
363 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
364 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
366 /* CUBIC SPLINE TABLE DISPERSION */
367 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
368 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
369 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
370 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
371 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
372 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
373 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
374 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
375 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
376 Heps = _mm256_mul_ps(vfeps,H);
377 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
378 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
379 vvdw6 = _mm256_mul_ps(c6_00,VV);
380 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
381 fvdw6 = _mm256_mul_ps(c6_00,FF);
383 /* CUBIC SPLINE TABLE REPULSION */
384 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
385 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
386 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
387 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
388 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
389 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
390 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
391 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
392 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
393 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
394 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
395 Heps = _mm256_mul_ps(vfeps,H);
396 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
397 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
398 vvdw12 = _mm256_mul_ps(c12_00,VV);
399 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
400 fvdw12 = _mm256_mul_ps(c12_00,FF);
401 vvdw = _mm256_add_ps(vvdw12,vvdw6);
402 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
404 /* Update potential sum for this i atom from the interaction with this j atom. */
405 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
409 /* Calculate temporary vectorial force */
410 tx = _mm256_mul_ps(fscal,dx00);
411 ty = _mm256_mul_ps(fscal,dy00);
412 tz = _mm256_mul_ps(fscal,dz00);
414 /* Update vectorial force */
415 fix0 = _mm256_add_ps(fix0,tx);
416 fiy0 = _mm256_add_ps(fiy0,ty);
417 fiz0 = _mm256_add_ps(fiz0,tz);
419 fjx0 = _mm256_add_ps(fjx0,tx);
420 fjy0 = _mm256_add_ps(fjy0,ty);
421 fjz0 = _mm256_add_ps(fjz0,tz);
423 /**************************
424 * CALCULATE INTERACTIONS *
425 **************************/
427 r11 = _mm256_mul_ps(rsq11,rinv11);
429 /* EWALD ELECTROSTATICS */
431 /* Analytical PME correction */
432 zeta2 = _mm256_mul_ps(beta2,rsq11);
433 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
434 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
435 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
436 felec = _mm256_mul_ps(qq11,felec);
437 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
438 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
439 velec = _mm256_sub_ps(rinv11,pmecorrV);
440 velec = _mm256_mul_ps(qq11,velec);
442 /* Update potential sum for this i atom from the interaction with this j atom. */
443 velecsum = _mm256_add_ps(velecsum,velec);
447 /* Calculate temporary vectorial force */
448 tx = _mm256_mul_ps(fscal,dx11);
449 ty = _mm256_mul_ps(fscal,dy11);
450 tz = _mm256_mul_ps(fscal,dz11);
452 /* Update vectorial force */
453 fix1 = _mm256_add_ps(fix1,tx);
454 fiy1 = _mm256_add_ps(fiy1,ty);
455 fiz1 = _mm256_add_ps(fiz1,tz);
457 fjx1 = _mm256_add_ps(fjx1,tx);
458 fjy1 = _mm256_add_ps(fjy1,ty);
459 fjz1 = _mm256_add_ps(fjz1,tz);
461 /**************************
462 * CALCULATE INTERACTIONS *
463 **************************/
465 r12 = _mm256_mul_ps(rsq12,rinv12);
467 /* EWALD ELECTROSTATICS */
469 /* Analytical PME correction */
470 zeta2 = _mm256_mul_ps(beta2,rsq12);
471 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
472 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
473 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
474 felec = _mm256_mul_ps(qq12,felec);
475 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
476 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
477 velec = _mm256_sub_ps(rinv12,pmecorrV);
478 velec = _mm256_mul_ps(qq12,velec);
480 /* Update potential sum for this i atom from the interaction with this j atom. */
481 velecsum = _mm256_add_ps(velecsum,velec);
485 /* Calculate temporary vectorial force */
486 tx = _mm256_mul_ps(fscal,dx12);
487 ty = _mm256_mul_ps(fscal,dy12);
488 tz = _mm256_mul_ps(fscal,dz12);
490 /* Update vectorial force */
491 fix1 = _mm256_add_ps(fix1,tx);
492 fiy1 = _mm256_add_ps(fiy1,ty);
493 fiz1 = _mm256_add_ps(fiz1,tz);
495 fjx2 = _mm256_add_ps(fjx2,tx);
496 fjy2 = _mm256_add_ps(fjy2,ty);
497 fjz2 = _mm256_add_ps(fjz2,tz);
499 /**************************
500 * CALCULATE INTERACTIONS *
501 **************************/
503 r13 = _mm256_mul_ps(rsq13,rinv13);
505 /* EWALD ELECTROSTATICS */
507 /* Analytical PME correction */
508 zeta2 = _mm256_mul_ps(beta2,rsq13);
509 rinv3 = _mm256_mul_ps(rinvsq13,rinv13);
510 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
511 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
512 felec = _mm256_mul_ps(qq13,felec);
513 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
514 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
515 velec = _mm256_sub_ps(rinv13,pmecorrV);
516 velec = _mm256_mul_ps(qq13,velec);
518 /* Update potential sum for this i atom from the interaction with this j atom. */
519 velecsum = _mm256_add_ps(velecsum,velec);
523 /* Calculate temporary vectorial force */
524 tx = _mm256_mul_ps(fscal,dx13);
525 ty = _mm256_mul_ps(fscal,dy13);
526 tz = _mm256_mul_ps(fscal,dz13);
528 /* Update vectorial force */
529 fix1 = _mm256_add_ps(fix1,tx);
530 fiy1 = _mm256_add_ps(fiy1,ty);
531 fiz1 = _mm256_add_ps(fiz1,tz);
533 fjx3 = _mm256_add_ps(fjx3,tx);
534 fjy3 = _mm256_add_ps(fjy3,ty);
535 fjz3 = _mm256_add_ps(fjz3,tz);
537 /**************************
538 * CALCULATE INTERACTIONS *
539 **************************/
541 r21 = _mm256_mul_ps(rsq21,rinv21);
543 /* EWALD ELECTROSTATICS */
545 /* Analytical PME correction */
546 zeta2 = _mm256_mul_ps(beta2,rsq21);
547 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
548 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
549 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
550 felec = _mm256_mul_ps(qq21,felec);
551 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
552 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
553 velec = _mm256_sub_ps(rinv21,pmecorrV);
554 velec = _mm256_mul_ps(qq21,velec);
556 /* Update potential sum for this i atom from the interaction with this j atom. */
557 velecsum = _mm256_add_ps(velecsum,velec);
561 /* Calculate temporary vectorial force */
562 tx = _mm256_mul_ps(fscal,dx21);
563 ty = _mm256_mul_ps(fscal,dy21);
564 tz = _mm256_mul_ps(fscal,dz21);
566 /* Update vectorial force */
567 fix2 = _mm256_add_ps(fix2,tx);
568 fiy2 = _mm256_add_ps(fiy2,ty);
569 fiz2 = _mm256_add_ps(fiz2,tz);
571 fjx1 = _mm256_add_ps(fjx1,tx);
572 fjy1 = _mm256_add_ps(fjy1,ty);
573 fjz1 = _mm256_add_ps(fjz1,tz);
575 /**************************
576 * CALCULATE INTERACTIONS *
577 **************************/
579 r22 = _mm256_mul_ps(rsq22,rinv22);
581 /* EWALD ELECTROSTATICS */
583 /* Analytical PME correction */
584 zeta2 = _mm256_mul_ps(beta2,rsq22);
585 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
586 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
587 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
588 felec = _mm256_mul_ps(qq22,felec);
589 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
590 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
591 velec = _mm256_sub_ps(rinv22,pmecorrV);
592 velec = _mm256_mul_ps(qq22,velec);
594 /* Update potential sum for this i atom from the interaction with this j atom. */
595 velecsum = _mm256_add_ps(velecsum,velec);
599 /* Calculate temporary vectorial force */
600 tx = _mm256_mul_ps(fscal,dx22);
601 ty = _mm256_mul_ps(fscal,dy22);
602 tz = _mm256_mul_ps(fscal,dz22);
604 /* Update vectorial force */
605 fix2 = _mm256_add_ps(fix2,tx);
606 fiy2 = _mm256_add_ps(fiy2,ty);
607 fiz2 = _mm256_add_ps(fiz2,tz);
609 fjx2 = _mm256_add_ps(fjx2,tx);
610 fjy2 = _mm256_add_ps(fjy2,ty);
611 fjz2 = _mm256_add_ps(fjz2,tz);
613 /**************************
614 * CALCULATE INTERACTIONS *
615 **************************/
617 r23 = _mm256_mul_ps(rsq23,rinv23);
619 /* EWALD ELECTROSTATICS */
621 /* Analytical PME correction */
622 zeta2 = _mm256_mul_ps(beta2,rsq23);
623 rinv3 = _mm256_mul_ps(rinvsq23,rinv23);
624 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
625 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
626 felec = _mm256_mul_ps(qq23,felec);
627 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
628 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
629 velec = _mm256_sub_ps(rinv23,pmecorrV);
630 velec = _mm256_mul_ps(qq23,velec);
632 /* Update potential sum for this i atom from the interaction with this j atom. */
633 velecsum = _mm256_add_ps(velecsum,velec);
637 /* Calculate temporary vectorial force */
638 tx = _mm256_mul_ps(fscal,dx23);
639 ty = _mm256_mul_ps(fscal,dy23);
640 tz = _mm256_mul_ps(fscal,dz23);
642 /* Update vectorial force */
643 fix2 = _mm256_add_ps(fix2,tx);
644 fiy2 = _mm256_add_ps(fiy2,ty);
645 fiz2 = _mm256_add_ps(fiz2,tz);
647 fjx3 = _mm256_add_ps(fjx3,tx);
648 fjy3 = _mm256_add_ps(fjy3,ty);
649 fjz3 = _mm256_add_ps(fjz3,tz);
651 /**************************
652 * CALCULATE INTERACTIONS *
653 **************************/
655 r31 = _mm256_mul_ps(rsq31,rinv31);
657 /* EWALD ELECTROSTATICS */
659 /* Analytical PME correction */
660 zeta2 = _mm256_mul_ps(beta2,rsq31);
661 rinv3 = _mm256_mul_ps(rinvsq31,rinv31);
662 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
663 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
664 felec = _mm256_mul_ps(qq31,felec);
665 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
666 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
667 velec = _mm256_sub_ps(rinv31,pmecorrV);
668 velec = _mm256_mul_ps(qq31,velec);
670 /* Update potential sum for this i atom from the interaction with this j atom. */
671 velecsum = _mm256_add_ps(velecsum,velec);
675 /* Calculate temporary vectorial force */
676 tx = _mm256_mul_ps(fscal,dx31);
677 ty = _mm256_mul_ps(fscal,dy31);
678 tz = _mm256_mul_ps(fscal,dz31);
680 /* Update vectorial force */
681 fix3 = _mm256_add_ps(fix3,tx);
682 fiy3 = _mm256_add_ps(fiy3,ty);
683 fiz3 = _mm256_add_ps(fiz3,tz);
685 fjx1 = _mm256_add_ps(fjx1,tx);
686 fjy1 = _mm256_add_ps(fjy1,ty);
687 fjz1 = _mm256_add_ps(fjz1,tz);
689 /**************************
690 * CALCULATE INTERACTIONS *
691 **************************/
693 r32 = _mm256_mul_ps(rsq32,rinv32);
695 /* EWALD ELECTROSTATICS */
697 /* Analytical PME correction */
698 zeta2 = _mm256_mul_ps(beta2,rsq32);
699 rinv3 = _mm256_mul_ps(rinvsq32,rinv32);
700 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
701 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
702 felec = _mm256_mul_ps(qq32,felec);
703 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
704 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
705 velec = _mm256_sub_ps(rinv32,pmecorrV);
706 velec = _mm256_mul_ps(qq32,velec);
708 /* Update potential sum for this i atom from the interaction with this j atom. */
709 velecsum = _mm256_add_ps(velecsum,velec);
713 /* Calculate temporary vectorial force */
714 tx = _mm256_mul_ps(fscal,dx32);
715 ty = _mm256_mul_ps(fscal,dy32);
716 tz = _mm256_mul_ps(fscal,dz32);
718 /* Update vectorial force */
719 fix3 = _mm256_add_ps(fix3,tx);
720 fiy3 = _mm256_add_ps(fiy3,ty);
721 fiz3 = _mm256_add_ps(fiz3,tz);
723 fjx2 = _mm256_add_ps(fjx2,tx);
724 fjy2 = _mm256_add_ps(fjy2,ty);
725 fjz2 = _mm256_add_ps(fjz2,tz);
727 /**************************
728 * CALCULATE INTERACTIONS *
729 **************************/
731 r33 = _mm256_mul_ps(rsq33,rinv33);
733 /* EWALD ELECTROSTATICS */
735 /* Analytical PME correction */
736 zeta2 = _mm256_mul_ps(beta2,rsq33);
737 rinv3 = _mm256_mul_ps(rinvsq33,rinv33);
738 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
739 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
740 felec = _mm256_mul_ps(qq33,felec);
741 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
742 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
743 velec = _mm256_sub_ps(rinv33,pmecorrV);
744 velec = _mm256_mul_ps(qq33,velec);
746 /* Update potential sum for this i atom from the interaction with this j atom. */
747 velecsum = _mm256_add_ps(velecsum,velec);
751 /* Calculate temporary vectorial force */
752 tx = _mm256_mul_ps(fscal,dx33);
753 ty = _mm256_mul_ps(fscal,dy33);
754 tz = _mm256_mul_ps(fscal,dz33);
756 /* Update vectorial force */
757 fix3 = _mm256_add_ps(fix3,tx);
758 fiy3 = _mm256_add_ps(fiy3,ty);
759 fiz3 = _mm256_add_ps(fiz3,tz);
761 fjx3 = _mm256_add_ps(fjx3,tx);
762 fjy3 = _mm256_add_ps(fjy3,ty);
763 fjz3 = _mm256_add_ps(fjz3,tz);
765 fjptrA = f+j_coord_offsetA;
766 fjptrB = f+j_coord_offsetB;
767 fjptrC = f+j_coord_offsetC;
768 fjptrD = f+j_coord_offsetD;
769 fjptrE = f+j_coord_offsetE;
770 fjptrF = f+j_coord_offsetF;
771 fjptrG = f+j_coord_offsetG;
772 fjptrH = f+j_coord_offsetH;
774 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
775 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
776 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
778 /* Inner loop uses 815 flops */
784 /* Get j neighbor index, and coordinate index */
785 jnrlistA = jjnr[jidx];
786 jnrlistB = jjnr[jidx+1];
787 jnrlistC = jjnr[jidx+2];
788 jnrlistD = jjnr[jidx+3];
789 jnrlistE = jjnr[jidx+4];
790 jnrlistF = jjnr[jidx+5];
791 jnrlistG = jjnr[jidx+6];
792 jnrlistH = jjnr[jidx+7];
793 /* Sign of each element will be negative for non-real atoms.
794 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
795 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
797 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
798 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
800 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
801 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
802 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
803 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
804 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
805 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
806 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
807 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
808 j_coord_offsetA = DIM*jnrA;
809 j_coord_offsetB = DIM*jnrB;
810 j_coord_offsetC = DIM*jnrC;
811 j_coord_offsetD = DIM*jnrD;
812 j_coord_offsetE = DIM*jnrE;
813 j_coord_offsetF = DIM*jnrF;
814 j_coord_offsetG = DIM*jnrG;
815 j_coord_offsetH = DIM*jnrH;
817 /* load j atom coordinates */
818 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
819 x+j_coord_offsetC,x+j_coord_offsetD,
820 x+j_coord_offsetE,x+j_coord_offsetF,
821 x+j_coord_offsetG,x+j_coord_offsetH,
822 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
823 &jy2,&jz2,&jx3,&jy3,&jz3);
825 /* Calculate displacement vector */
826 dx00 = _mm256_sub_ps(ix0,jx0);
827 dy00 = _mm256_sub_ps(iy0,jy0);
828 dz00 = _mm256_sub_ps(iz0,jz0);
829 dx11 = _mm256_sub_ps(ix1,jx1);
830 dy11 = _mm256_sub_ps(iy1,jy1);
831 dz11 = _mm256_sub_ps(iz1,jz1);
832 dx12 = _mm256_sub_ps(ix1,jx2);
833 dy12 = _mm256_sub_ps(iy1,jy2);
834 dz12 = _mm256_sub_ps(iz1,jz2);
835 dx13 = _mm256_sub_ps(ix1,jx3);
836 dy13 = _mm256_sub_ps(iy1,jy3);
837 dz13 = _mm256_sub_ps(iz1,jz3);
838 dx21 = _mm256_sub_ps(ix2,jx1);
839 dy21 = _mm256_sub_ps(iy2,jy1);
840 dz21 = _mm256_sub_ps(iz2,jz1);
841 dx22 = _mm256_sub_ps(ix2,jx2);
842 dy22 = _mm256_sub_ps(iy2,jy2);
843 dz22 = _mm256_sub_ps(iz2,jz2);
844 dx23 = _mm256_sub_ps(ix2,jx3);
845 dy23 = _mm256_sub_ps(iy2,jy3);
846 dz23 = _mm256_sub_ps(iz2,jz3);
847 dx31 = _mm256_sub_ps(ix3,jx1);
848 dy31 = _mm256_sub_ps(iy3,jy1);
849 dz31 = _mm256_sub_ps(iz3,jz1);
850 dx32 = _mm256_sub_ps(ix3,jx2);
851 dy32 = _mm256_sub_ps(iy3,jy2);
852 dz32 = _mm256_sub_ps(iz3,jz2);
853 dx33 = _mm256_sub_ps(ix3,jx3);
854 dy33 = _mm256_sub_ps(iy3,jy3);
855 dz33 = _mm256_sub_ps(iz3,jz3);
857 /* Calculate squared distance and things based on it */
858 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
859 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
860 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
861 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
862 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
863 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
864 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
865 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
866 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
867 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
869 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
870 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
871 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
872 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
873 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
874 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
875 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
876 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
877 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
878 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
880 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
881 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
882 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
883 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
884 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
885 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
886 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
887 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
888 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
890 fjx0 = _mm256_setzero_ps();
891 fjy0 = _mm256_setzero_ps();
892 fjz0 = _mm256_setzero_ps();
893 fjx1 = _mm256_setzero_ps();
894 fjy1 = _mm256_setzero_ps();
895 fjz1 = _mm256_setzero_ps();
896 fjx2 = _mm256_setzero_ps();
897 fjy2 = _mm256_setzero_ps();
898 fjz2 = _mm256_setzero_ps();
899 fjx3 = _mm256_setzero_ps();
900 fjy3 = _mm256_setzero_ps();
901 fjz3 = _mm256_setzero_ps();
903 /**************************
904 * CALCULATE INTERACTIONS *
905 **************************/
907 r00 = _mm256_mul_ps(rsq00,rinv00);
908 r00 = _mm256_andnot_ps(dummy_mask,r00);
910 /* Calculate table index by multiplying r with table scale and truncate to integer */
911 rt = _mm256_mul_ps(r00,vftabscale);
912 vfitab = _mm256_cvttps_epi32(rt);
913 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
914 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
915 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
916 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
917 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
918 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
920 /* CUBIC SPLINE TABLE DISPERSION */
921 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
922 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
923 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
924 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
925 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
926 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
927 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
928 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
929 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
930 Heps = _mm256_mul_ps(vfeps,H);
931 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
932 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
933 vvdw6 = _mm256_mul_ps(c6_00,VV);
934 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
935 fvdw6 = _mm256_mul_ps(c6_00,FF);
937 /* CUBIC SPLINE TABLE REPULSION */
938 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
939 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
940 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
941 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
942 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
943 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
944 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
945 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
946 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
947 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
948 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
949 Heps = _mm256_mul_ps(vfeps,H);
950 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
951 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
952 vvdw12 = _mm256_mul_ps(c12_00,VV);
953 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
954 fvdw12 = _mm256_mul_ps(c12_00,FF);
955 vvdw = _mm256_add_ps(vvdw12,vvdw6);
956 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
958 /* Update potential sum for this i atom from the interaction with this j atom. */
959 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
960 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
964 fscal = _mm256_andnot_ps(dummy_mask,fscal);
966 /* Calculate temporary vectorial force */
967 tx = _mm256_mul_ps(fscal,dx00);
968 ty = _mm256_mul_ps(fscal,dy00);
969 tz = _mm256_mul_ps(fscal,dz00);
971 /* Update vectorial force */
972 fix0 = _mm256_add_ps(fix0,tx);
973 fiy0 = _mm256_add_ps(fiy0,ty);
974 fiz0 = _mm256_add_ps(fiz0,tz);
976 fjx0 = _mm256_add_ps(fjx0,tx);
977 fjy0 = _mm256_add_ps(fjy0,ty);
978 fjz0 = _mm256_add_ps(fjz0,tz);
980 /**************************
981 * CALCULATE INTERACTIONS *
982 **************************/
984 r11 = _mm256_mul_ps(rsq11,rinv11);
985 r11 = _mm256_andnot_ps(dummy_mask,r11);
987 /* EWALD ELECTROSTATICS */
989 /* Analytical PME correction */
990 zeta2 = _mm256_mul_ps(beta2,rsq11);
991 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
992 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
993 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
994 felec = _mm256_mul_ps(qq11,felec);
995 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
996 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
997 velec = _mm256_sub_ps(rinv11,pmecorrV);
998 velec = _mm256_mul_ps(qq11,velec);
1000 /* Update potential sum for this i atom from the interaction with this j atom. */
1001 velec = _mm256_andnot_ps(dummy_mask,velec);
1002 velecsum = _mm256_add_ps(velecsum,velec);
1006 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1008 /* Calculate temporary vectorial force */
1009 tx = _mm256_mul_ps(fscal,dx11);
1010 ty = _mm256_mul_ps(fscal,dy11);
1011 tz = _mm256_mul_ps(fscal,dz11);
1013 /* Update vectorial force */
1014 fix1 = _mm256_add_ps(fix1,tx);
1015 fiy1 = _mm256_add_ps(fiy1,ty);
1016 fiz1 = _mm256_add_ps(fiz1,tz);
1018 fjx1 = _mm256_add_ps(fjx1,tx);
1019 fjy1 = _mm256_add_ps(fjy1,ty);
1020 fjz1 = _mm256_add_ps(fjz1,tz);
1022 /**************************
1023 * CALCULATE INTERACTIONS *
1024 **************************/
1026 r12 = _mm256_mul_ps(rsq12,rinv12);
1027 r12 = _mm256_andnot_ps(dummy_mask,r12);
1029 /* EWALD ELECTROSTATICS */
1031 /* Analytical PME correction */
1032 zeta2 = _mm256_mul_ps(beta2,rsq12);
1033 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
1034 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1035 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1036 felec = _mm256_mul_ps(qq12,felec);
1037 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1038 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1039 velec = _mm256_sub_ps(rinv12,pmecorrV);
1040 velec = _mm256_mul_ps(qq12,velec);
1042 /* Update potential sum for this i atom from the interaction with this j atom. */
1043 velec = _mm256_andnot_ps(dummy_mask,velec);
1044 velecsum = _mm256_add_ps(velecsum,velec);
1048 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1050 /* Calculate temporary vectorial force */
1051 tx = _mm256_mul_ps(fscal,dx12);
1052 ty = _mm256_mul_ps(fscal,dy12);
1053 tz = _mm256_mul_ps(fscal,dz12);
1055 /* Update vectorial force */
1056 fix1 = _mm256_add_ps(fix1,tx);
1057 fiy1 = _mm256_add_ps(fiy1,ty);
1058 fiz1 = _mm256_add_ps(fiz1,tz);
1060 fjx2 = _mm256_add_ps(fjx2,tx);
1061 fjy2 = _mm256_add_ps(fjy2,ty);
1062 fjz2 = _mm256_add_ps(fjz2,tz);
1064 /**************************
1065 * CALCULATE INTERACTIONS *
1066 **************************/
1068 r13 = _mm256_mul_ps(rsq13,rinv13);
1069 r13 = _mm256_andnot_ps(dummy_mask,r13);
1071 /* EWALD ELECTROSTATICS */
1073 /* Analytical PME correction */
1074 zeta2 = _mm256_mul_ps(beta2,rsq13);
1075 rinv3 = _mm256_mul_ps(rinvsq13,rinv13);
1076 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1077 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1078 felec = _mm256_mul_ps(qq13,felec);
1079 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1080 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1081 velec = _mm256_sub_ps(rinv13,pmecorrV);
1082 velec = _mm256_mul_ps(qq13,velec);
1084 /* Update potential sum for this i atom from the interaction with this j atom. */
1085 velec = _mm256_andnot_ps(dummy_mask,velec);
1086 velecsum = _mm256_add_ps(velecsum,velec);
1090 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1092 /* Calculate temporary vectorial force */
1093 tx = _mm256_mul_ps(fscal,dx13);
1094 ty = _mm256_mul_ps(fscal,dy13);
1095 tz = _mm256_mul_ps(fscal,dz13);
1097 /* Update vectorial force */
1098 fix1 = _mm256_add_ps(fix1,tx);
1099 fiy1 = _mm256_add_ps(fiy1,ty);
1100 fiz1 = _mm256_add_ps(fiz1,tz);
1102 fjx3 = _mm256_add_ps(fjx3,tx);
1103 fjy3 = _mm256_add_ps(fjy3,ty);
1104 fjz3 = _mm256_add_ps(fjz3,tz);
1106 /**************************
1107 * CALCULATE INTERACTIONS *
1108 **************************/
1110 r21 = _mm256_mul_ps(rsq21,rinv21);
1111 r21 = _mm256_andnot_ps(dummy_mask,r21);
1113 /* EWALD ELECTROSTATICS */
1115 /* Analytical PME correction */
1116 zeta2 = _mm256_mul_ps(beta2,rsq21);
1117 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
1118 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1119 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1120 felec = _mm256_mul_ps(qq21,felec);
1121 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1122 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1123 velec = _mm256_sub_ps(rinv21,pmecorrV);
1124 velec = _mm256_mul_ps(qq21,velec);
1126 /* Update potential sum for this i atom from the interaction with this j atom. */
1127 velec = _mm256_andnot_ps(dummy_mask,velec);
1128 velecsum = _mm256_add_ps(velecsum,velec);
1132 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1134 /* Calculate temporary vectorial force */
1135 tx = _mm256_mul_ps(fscal,dx21);
1136 ty = _mm256_mul_ps(fscal,dy21);
1137 tz = _mm256_mul_ps(fscal,dz21);
1139 /* Update vectorial force */
1140 fix2 = _mm256_add_ps(fix2,tx);
1141 fiy2 = _mm256_add_ps(fiy2,ty);
1142 fiz2 = _mm256_add_ps(fiz2,tz);
1144 fjx1 = _mm256_add_ps(fjx1,tx);
1145 fjy1 = _mm256_add_ps(fjy1,ty);
1146 fjz1 = _mm256_add_ps(fjz1,tz);
1148 /**************************
1149 * CALCULATE INTERACTIONS *
1150 **************************/
1152 r22 = _mm256_mul_ps(rsq22,rinv22);
1153 r22 = _mm256_andnot_ps(dummy_mask,r22);
1155 /* EWALD ELECTROSTATICS */
1157 /* Analytical PME correction */
1158 zeta2 = _mm256_mul_ps(beta2,rsq22);
1159 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
1160 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1161 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1162 felec = _mm256_mul_ps(qq22,felec);
1163 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1164 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1165 velec = _mm256_sub_ps(rinv22,pmecorrV);
1166 velec = _mm256_mul_ps(qq22,velec);
1168 /* Update potential sum for this i atom from the interaction with this j atom. */
1169 velec = _mm256_andnot_ps(dummy_mask,velec);
1170 velecsum = _mm256_add_ps(velecsum,velec);
1174 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1176 /* Calculate temporary vectorial force */
1177 tx = _mm256_mul_ps(fscal,dx22);
1178 ty = _mm256_mul_ps(fscal,dy22);
1179 tz = _mm256_mul_ps(fscal,dz22);
1181 /* Update vectorial force */
1182 fix2 = _mm256_add_ps(fix2,tx);
1183 fiy2 = _mm256_add_ps(fiy2,ty);
1184 fiz2 = _mm256_add_ps(fiz2,tz);
1186 fjx2 = _mm256_add_ps(fjx2,tx);
1187 fjy2 = _mm256_add_ps(fjy2,ty);
1188 fjz2 = _mm256_add_ps(fjz2,tz);
1190 /**************************
1191 * CALCULATE INTERACTIONS *
1192 **************************/
1194 r23 = _mm256_mul_ps(rsq23,rinv23);
1195 r23 = _mm256_andnot_ps(dummy_mask,r23);
1197 /* EWALD ELECTROSTATICS */
1199 /* Analytical PME correction */
1200 zeta2 = _mm256_mul_ps(beta2,rsq23);
1201 rinv3 = _mm256_mul_ps(rinvsq23,rinv23);
1202 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1203 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1204 felec = _mm256_mul_ps(qq23,felec);
1205 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1206 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1207 velec = _mm256_sub_ps(rinv23,pmecorrV);
1208 velec = _mm256_mul_ps(qq23,velec);
1210 /* Update potential sum for this i atom from the interaction with this j atom. */
1211 velec = _mm256_andnot_ps(dummy_mask,velec);
1212 velecsum = _mm256_add_ps(velecsum,velec);
1216 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1218 /* Calculate temporary vectorial force */
1219 tx = _mm256_mul_ps(fscal,dx23);
1220 ty = _mm256_mul_ps(fscal,dy23);
1221 tz = _mm256_mul_ps(fscal,dz23);
1223 /* Update vectorial force */
1224 fix2 = _mm256_add_ps(fix2,tx);
1225 fiy2 = _mm256_add_ps(fiy2,ty);
1226 fiz2 = _mm256_add_ps(fiz2,tz);
1228 fjx3 = _mm256_add_ps(fjx3,tx);
1229 fjy3 = _mm256_add_ps(fjy3,ty);
1230 fjz3 = _mm256_add_ps(fjz3,tz);
1232 /**************************
1233 * CALCULATE INTERACTIONS *
1234 **************************/
1236 r31 = _mm256_mul_ps(rsq31,rinv31);
1237 r31 = _mm256_andnot_ps(dummy_mask,r31);
1239 /* EWALD ELECTROSTATICS */
1241 /* Analytical PME correction */
1242 zeta2 = _mm256_mul_ps(beta2,rsq31);
1243 rinv3 = _mm256_mul_ps(rinvsq31,rinv31);
1244 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1245 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1246 felec = _mm256_mul_ps(qq31,felec);
1247 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1248 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1249 velec = _mm256_sub_ps(rinv31,pmecorrV);
1250 velec = _mm256_mul_ps(qq31,velec);
1252 /* Update potential sum for this i atom from the interaction with this j atom. */
1253 velec = _mm256_andnot_ps(dummy_mask,velec);
1254 velecsum = _mm256_add_ps(velecsum,velec);
1258 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1260 /* Calculate temporary vectorial force */
1261 tx = _mm256_mul_ps(fscal,dx31);
1262 ty = _mm256_mul_ps(fscal,dy31);
1263 tz = _mm256_mul_ps(fscal,dz31);
1265 /* Update vectorial force */
1266 fix3 = _mm256_add_ps(fix3,tx);
1267 fiy3 = _mm256_add_ps(fiy3,ty);
1268 fiz3 = _mm256_add_ps(fiz3,tz);
1270 fjx1 = _mm256_add_ps(fjx1,tx);
1271 fjy1 = _mm256_add_ps(fjy1,ty);
1272 fjz1 = _mm256_add_ps(fjz1,tz);
1274 /**************************
1275 * CALCULATE INTERACTIONS *
1276 **************************/
1278 r32 = _mm256_mul_ps(rsq32,rinv32);
1279 r32 = _mm256_andnot_ps(dummy_mask,r32);
1281 /* EWALD ELECTROSTATICS */
1283 /* Analytical PME correction */
1284 zeta2 = _mm256_mul_ps(beta2,rsq32);
1285 rinv3 = _mm256_mul_ps(rinvsq32,rinv32);
1286 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1287 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1288 felec = _mm256_mul_ps(qq32,felec);
1289 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1290 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1291 velec = _mm256_sub_ps(rinv32,pmecorrV);
1292 velec = _mm256_mul_ps(qq32,velec);
1294 /* Update potential sum for this i atom from the interaction with this j atom. */
1295 velec = _mm256_andnot_ps(dummy_mask,velec);
1296 velecsum = _mm256_add_ps(velecsum,velec);
1300 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1302 /* Calculate temporary vectorial force */
1303 tx = _mm256_mul_ps(fscal,dx32);
1304 ty = _mm256_mul_ps(fscal,dy32);
1305 tz = _mm256_mul_ps(fscal,dz32);
1307 /* Update vectorial force */
1308 fix3 = _mm256_add_ps(fix3,tx);
1309 fiy3 = _mm256_add_ps(fiy3,ty);
1310 fiz3 = _mm256_add_ps(fiz3,tz);
1312 fjx2 = _mm256_add_ps(fjx2,tx);
1313 fjy2 = _mm256_add_ps(fjy2,ty);
1314 fjz2 = _mm256_add_ps(fjz2,tz);
1316 /**************************
1317 * CALCULATE INTERACTIONS *
1318 **************************/
1320 r33 = _mm256_mul_ps(rsq33,rinv33);
1321 r33 = _mm256_andnot_ps(dummy_mask,r33);
1323 /* EWALD ELECTROSTATICS */
1325 /* Analytical PME correction */
1326 zeta2 = _mm256_mul_ps(beta2,rsq33);
1327 rinv3 = _mm256_mul_ps(rinvsq33,rinv33);
1328 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1329 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1330 felec = _mm256_mul_ps(qq33,felec);
1331 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
1332 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
1333 velec = _mm256_sub_ps(rinv33,pmecorrV);
1334 velec = _mm256_mul_ps(qq33,velec);
1336 /* Update potential sum for this i atom from the interaction with this j atom. */
1337 velec = _mm256_andnot_ps(dummy_mask,velec);
1338 velecsum = _mm256_add_ps(velecsum,velec);
1342 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1344 /* Calculate temporary vectorial force */
1345 tx = _mm256_mul_ps(fscal,dx33);
1346 ty = _mm256_mul_ps(fscal,dy33);
1347 tz = _mm256_mul_ps(fscal,dz33);
1349 /* Update vectorial force */
1350 fix3 = _mm256_add_ps(fix3,tx);
1351 fiy3 = _mm256_add_ps(fiy3,ty);
1352 fiz3 = _mm256_add_ps(fiz3,tz);
1354 fjx3 = _mm256_add_ps(fjx3,tx);
1355 fjy3 = _mm256_add_ps(fjy3,ty);
1356 fjz3 = _mm256_add_ps(fjz3,tz);
1358 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1359 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1360 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1361 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1362 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1363 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1364 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1365 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1367 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1368 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1369 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1371 /* Inner loop uses 825 flops */
1374 /* End of innermost loop */
1376 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1377 f+i_coord_offset,fshift+i_shift_offset);
1380 /* Update potential energies */
1381 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1382 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1384 /* Increment number of inner iterations */
1385 inneriter += j_index_end - j_index_start;
1387 /* Outer loop uses 26 flops */
1390 /* Increment number of outer iterations */
1393 /* Update outer/inner flops */
1395 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*825);
1398 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4W4_F_avx_256_single
1399 * Electrostatics interaction: Ewald
1400 * VdW interaction: CubicSplineTable
1401 * Geometry: Water4-Water4
1402 * Calculate force/pot: Force
1405 nb_kernel_ElecEw_VdwCSTab_GeomW4W4_F_avx_256_single
1406 (t_nblist * gmx_restrict nlist,
1407 rvec * gmx_restrict xx,
1408 rvec * gmx_restrict ff,
1409 t_forcerec * gmx_restrict fr,
1410 t_mdatoms * gmx_restrict mdatoms,
1411 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1412 t_nrnb * gmx_restrict nrnb)
1414 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1415 * just 0 for non-waters.
1416 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1417 * jnr indices corresponding to data put in the four positions in the SIMD register.
1419 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1420 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1421 int jnrA,jnrB,jnrC,jnrD;
1422 int jnrE,jnrF,jnrG,jnrH;
1423 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1424 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1425 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1426 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1427 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1428 real rcutoff_scalar;
1429 real *shiftvec,*fshift,*x,*f;
1430 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1431 real scratch[4*DIM];
1432 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1433 real * vdwioffsetptr0;
1434 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1435 real * vdwioffsetptr1;
1436 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1437 real * vdwioffsetptr2;
1438 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1439 real * vdwioffsetptr3;
1440 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1441 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
1442 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1443 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1444 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1445 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1446 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1447 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
1448 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1449 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1450 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1451 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1452 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1453 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1454 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1455 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1456 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1457 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1458 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1459 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
1462 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1465 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
1466 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
1468 __m128i vfitab_lo,vfitab_hi;
1469 __m128i ifour = _mm_set1_epi32(4);
1470 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1473 __m128i ewitab_lo,ewitab_hi;
1474 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1475 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1477 __m256 dummy_mask,cutoff_mask;
1478 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1479 __m256 one = _mm256_set1_ps(1.0);
1480 __m256 two = _mm256_set1_ps(2.0);
1486 jindex = nlist->jindex;
1488 shiftidx = nlist->shift;
1490 shiftvec = fr->shift_vec[0];
1491 fshift = fr->fshift[0];
1492 facel = _mm256_set1_ps(fr->epsfac);
1493 charge = mdatoms->chargeA;
1494 nvdwtype = fr->ntype;
1495 vdwparam = fr->nbfp;
1496 vdwtype = mdatoms->typeA;
1498 vftab = kernel_data->table_vdw->data;
1499 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
1501 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
1502 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
1503 beta2 = _mm256_mul_ps(beta,beta);
1504 beta3 = _mm256_mul_ps(beta,beta2);
1506 ewtab = fr->ic->tabq_coul_F;
1507 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
1508 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
1510 /* Setup water-specific parameters */
1511 inr = nlist->iinr[0];
1512 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1513 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1514 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
1515 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1517 jq1 = _mm256_set1_ps(charge[inr+1]);
1518 jq2 = _mm256_set1_ps(charge[inr+2]);
1519 jq3 = _mm256_set1_ps(charge[inr+3]);
1520 vdwjidx0A = 2*vdwtype[inr+0];
1521 c6_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
1522 c12_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
1523 qq11 = _mm256_mul_ps(iq1,jq1);
1524 qq12 = _mm256_mul_ps(iq1,jq2);
1525 qq13 = _mm256_mul_ps(iq1,jq3);
1526 qq21 = _mm256_mul_ps(iq2,jq1);
1527 qq22 = _mm256_mul_ps(iq2,jq2);
1528 qq23 = _mm256_mul_ps(iq2,jq3);
1529 qq31 = _mm256_mul_ps(iq3,jq1);
1530 qq32 = _mm256_mul_ps(iq3,jq2);
1531 qq33 = _mm256_mul_ps(iq3,jq3);
1533 /* Avoid stupid compiler warnings */
1534 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1535 j_coord_offsetA = 0;
1536 j_coord_offsetB = 0;
1537 j_coord_offsetC = 0;
1538 j_coord_offsetD = 0;
1539 j_coord_offsetE = 0;
1540 j_coord_offsetF = 0;
1541 j_coord_offsetG = 0;
1542 j_coord_offsetH = 0;
1547 for(iidx=0;iidx<4*DIM;iidx++)
1549 scratch[iidx] = 0.0;
1552 /* Start outer loop over neighborlists */
1553 for(iidx=0; iidx<nri; iidx++)
1555 /* Load shift vector for this list */
1556 i_shift_offset = DIM*shiftidx[iidx];
1558 /* Load limits for loop over neighbors */
1559 j_index_start = jindex[iidx];
1560 j_index_end = jindex[iidx+1];
1562 /* Get outer coordinate index */
1564 i_coord_offset = DIM*inr;
1566 /* Load i particle coords and add shift vector */
1567 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1568 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1570 fix0 = _mm256_setzero_ps();
1571 fiy0 = _mm256_setzero_ps();
1572 fiz0 = _mm256_setzero_ps();
1573 fix1 = _mm256_setzero_ps();
1574 fiy1 = _mm256_setzero_ps();
1575 fiz1 = _mm256_setzero_ps();
1576 fix2 = _mm256_setzero_ps();
1577 fiy2 = _mm256_setzero_ps();
1578 fiz2 = _mm256_setzero_ps();
1579 fix3 = _mm256_setzero_ps();
1580 fiy3 = _mm256_setzero_ps();
1581 fiz3 = _mm256_setzero_ps();
1583 /* Start inner kernel loop */
1584 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1587 /* Get j neighbor index, and coordinate index */
1589 jnrB = jjnr[jidx+1];
1590 jnrC = jjnr[jidx+2];
1591 jnrD = jjnr[jidx+3];
1592 jnrE = jjnr[jidx+4];
1593 jnrF = jjnr[jidx+5];
1594 jnrG = jjnr[jidx+6];
1595 jnrH = jjnr[jidx+7];
1596 j_coord_offsetA = DIM*jnrA;
1597 j_coord_offsetB = DIM*jnrB;
1598 j_coord_offsetC = DIM*jnrC;
1599 j_coord_offsetD = DIM*jnrD;
1600 j_coord_offsetE = DIM*jnrE;
1601 j_coord_offsetF = DIM*jnrF;
1602 j_coord_offsetG = DIM*jnrG;
1603 j_coord_offsetH = DIM*jnrH;
1605 /* load j atom coordinates */
1606 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1607 x+j_coord_offsetC,x+j_coord_offsetD,
1608 x+j_coord_offsetE,x+j_coord_offsetF,
1609 x+j_coord_offsetG,x+j_coord_offsetH,
1610 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1611 &jy2,&jz2,&jx3,&jy3,&jz3);
1613 /* Calculate displacement vector */
1614 dx00 = _mm256_sub_ps(ix0,jx0);
1615 dy00 = _mm256_sub_ps(iy0,jy0);
1616 dz00 = _mm256_sub_ps(iz0,jz0);
1617 dx11 = _mm256_sub_ps(ix1,jx1);
1618 dy11 = _mm256_sub_ps(iy1,jy1);
1619 dz11 = _mm256_sub_ps(iz1,jz1);
1620 dx12 = _mm256_sub_ps(ix1,jx2);
1621 dy12 = _mm256_sub_ps(iy1,jy2);
1622 dz12 = _mm256_sub_ps(iz1,jz2);
1623 dx13 = _mm256_sub_ps(ix1,jx3);
1624 dy13 = _mm256_sub_ps(iy1,jy3);
1625 dz13 = _mm256_sub_ps(iz1,jz3);
1626 dx21 = _mm256_sub_ps(ix2,jx1);
1627 dy21 = _mm256_sub_ps(iy2,jy1);
1628 dz21 = _mm256_sub_ps(iz2,jz1);
1629 dx22 = _mm256_sub_ps(ix2,jx2);
1630 dy22 = _mm256_sub_ps(iy2,jy2);
1631 dz22 = _mm256_sub_ps(iz2,jz2);
1632 dx23 = _mm256_sub_ps(ix2,jx3);
1633 dy23 = _mm256_sub_ps(iy2,jy3);
1634 dz23 = _mm256_sub_ps(iz2,jz3);
1635 dx31 = _mm256_sub_ps(ix3,jx1);
1636 dy31 = _mm256_sub_ps(iy3,jy1);
1637 dz31 = _mm256_sub_ps(iz3,jz1);
1638 dx32 = _mm256_sub_ps(ix3,jx2);
1639 dy32 = _mm256_sub_ps(iy3,jy2);
1640 dz32 = _mm256_sub_ps(iz3,jz2);
1641 dx33 = _mm256_sub_ps(ix3,jx3);
1642 dy33 = _mm256_sub_ps(iy3,jy3);
1643 dz33 = _mm256_sub_ps(iz3,jz3);
1645 /* Calculate squared distance and things based on it */
1646 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1647 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1648 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1649 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1650 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1651 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1652 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1653 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1654 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1655 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1657 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1658 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1659 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1660 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
1661 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1662 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1663 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
1664 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
1665 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
1666 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
1668 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1669 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1670 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
1671 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1672 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1673 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
1674 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
1675 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
1676 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
1678 fjx0 = _mm256_setzero_ps();
1679 fjy0 = _mm256_setzero_ps();
1680 fjz0 = _mm256_setzero_ps();
1681 fjx1 = _mm256_setzero_ps();
1682 fjy1 = _mm256_setzero_ps();
1683 fjz1 = _mm256_setzero_ps();
1684 fjx2 = _mm256_setzero_ps();
1685 fjy2 = _mm256_setzero_ps();
1686 fjz2 = _mm256_setzero_ps();
1687 fjx3 = _mm256_setzero_ps();
1688 fjy3 = _mm256_setzero_ps();
1689 fjz3 = _mm256_setzero_ps();
1691 /**************************
1692 * CALCULATE INTERACTIONS *
1693 **************************/
1695 r00 = _mm256_mul_ps(rsq00,rinv00);
1697 /* Calculate table index by multiplying r with table scale and truncate to integer */
1698 rt = _mm256_mul_ps(r00,vftabscale);
1699 vfitab = _mm256_cvttps_epi32(rt);
1700 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1701 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1702 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1703 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1704 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
1705 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
1707 /* CUBIC SPLINE TABLE DISPERSION */
1708 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1709 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1710 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1711 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1712 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1713 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1714 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1715 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1716 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1717 Heps = _mm256_mul_ps(vfeps,H);
1718 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1719 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1720 fvdw6 = _mm256_mul_ps(c6_00,FF);
1722 /* CUBIC SPLINE TABLE REPULSION */
1723 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1724 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1725 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1726 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1727 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1728 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1729 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1730 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1731 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1732 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1733 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1734 Heps = _mm256_mul_ps(vfeps,H);
1735 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1736 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1737 fvdw12 = _mm256_mul_ps(c12_00,FF);
1738 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1742 /* Calculate temporary vectorial force */
1743 tx = _mm256_mul_ps(fscal,dx00);
1744 ty = _mm256_mul_ps(fscal,dy00);
1745 tz = _mm256_mul_ps(fscal,dz00);
1747 /* Update vectorial force */
1748 fix0 = _mm256_add_ps(fix0,tx);
1749 fiy0 = _mm256_add_ps(fiy0,ty);
1750 fiz0 = _mm256_add_ps(fiz0,tz);
1752 fjx0 = _mm256_add_ps(fjx0,tx);
1753 fjy0 = _mm256_add_ps(fjy0,ty);
1754 fjz0 = _mm256_add_ps(fjz0,tz);
1756 /**************************
1757 * CALCULATE INTERACTIONS *
1758 **************************/
1760 r11 = _mm256_mul_ps(rsq11,rinv11);
1762 /* EWALD ELECTROSTATICS */
1764 /* Analytical PME correction */
1765 zeta2 = _mm256_mul_ps(beta2,rsq11);
1766 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
1767 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1768 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1769 felec = _mm256_mul_ps(qq11,felec);
1773 /* Calculate temporary vectorial force */
1774 tx = _mm256_mul_ps(fscal,dx11);
1775 ty = _mm256_mul_ps(fscal,dy11);
1776 tz = _mm256_mul_ps(fscal,dz11);
1778 /* Update vectorial force */
1779 fix1 = _mm256_add_ps(fix1,tx);
1780 fiy1 = _mm256_add_ps(fiy1,ty);
1781 fiz1 = _mm256_add_ps(fiz1,tz);
1783 fjx1 = _mm256_add_ps(fjx1,tx);
1784 fjy1 = _mm256_add_ps(fjy1,ty);
1785 fjz1 = _mm256_add_ps(fjz1,tz);
1787 /**************************
1788 * CALCULATE INTERACTIONS *
1789 **************************/
1791 r12 = _mm256_mul_ps(rsq12,rinv12);
1793 /* EWALD ELECTROSTATICS */
1795 /* Analytical PME correction */
1796 zeta2 = _mm256_mul_ps(beta2,rsq12);
1797 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
1798 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1799 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1800 felec = _mm256_mul_ps(qq12,felec);
1804 /* Calculate temporary vectorial force */
1805 tx = _mm256_mul_ps(fscal,dx12);
1806 ty = _mm256_mul_ps(fscal,dy12);
1807 tz = _mm256_mul_ps(fscal,dz12);
1809 /* Update vectorial force */
1810 fix1 = _mm256_add_ps(fix1,tx);
1811 fiy1 = _mm256_add_ps(fiy1,ty);
1812 fiz1 = _mm256_add_ps(fiz1,tz);
1814 fjx2 = _mm256_add_ps(fjx2,tx);
1815 fjy2 = _mm256_add_ps(fjy2,ty);
1816 fjz2 = _mm256_add_ps(fjz2,tz);
1818 /**************************
1819 * CALCULATE INTERACTIONS *
1820 **************************/
1822 r13 = _mm256_mul_ps(rsq13,rinv13);
1824 /* EWALD ELECTROSTATICS */
1826 /* Analytical PME correction */
1827 zeta2 = _mm256_mul_ps(beta2,rsq13);
1828 rinv3 = _mm256_mul_ps(rinvsq13,rinv13);
1829 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1830 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1831 felec = _mm256_mul_ps(qq13,felec);
1835 /* Calculate temporary vectorial force */
1836 tx = _mm256_mul_ps(fscal,dx13);
1837 ty = _mm256_mul_ps(fscal,dy13);
1838 tz = _mm256_mul_ps(fscal,dz13);
1840 /* Update vectorial force */
1841 fix1 = _mm256_add_ps(fix1,tx);
1842 fiy1 = _mm256_add_ps(fiy1,ty);
1843 fiz1 = _mm256_add_ps(fiz1,tz);
1845 fjx3 = _mm256_add_ps(fjx3,tx);
1846 fjy3 = _mm256_add_ps(fjy3,ty);
1847 fjz3 = _mm256_add_ps(fjz3,tz);
1849 /**************************
1850 * CALCULATE INTERACTIONS *
1851 **************************/
1853 r21 = _mm256_mul_ps(rsq21,rinv21);
1855 /* EWALD ELECTROSTATICS */
1857 /* Analytical PME correction */
1858 zeta2 = _mm256_mul_ps(beta2,rsq21);
1859 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
1860 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1861 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1862 felec = _mm256_mul_ps(qq21,felec);
1866 /* Calculate temporary vectorial force */
1867 tx = _mm256_mul_ps(fscal,dx21);
1868 ty = _mm256_mul_ps(fscal,dy21);
1869 tz = _mm256_mul_ps(fscal,dz21);
1871 /* Update vectorial force */
1872 fix2 = _mm256_add_ps(fix2,tx);
1873 fiy2 = _mm256_add_ps(fiy2,ty);
1874 fiz2 = _mm256_add_ps(fiz2,tz);
1876 fjx1 = _mm256_add_ps(fjx1,tx);
1877 fjy1 = _mm256_add_ps(fjy1,ty);
1878 fjz1 = _mm256_add_ps(fjz1,tz);
1880 /**************************
1881 * CALCULATE INTERACTIONS *
1882 **************************/
1884 r22 = _mm256_mul_ps(rsq22,rinv22);
1886 /* EWALD ELECTROSTATICS */
1888 /* Analytical PME correction */
1889 zeta2 = _mm256_mul_ps(beta2,rsq22);
1890 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
1891 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1892 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1893 felec = _mm256_mul_ps(qq22,felec);
1897 /* Calculate temporary vectorial force */
1898 tx = _mm256_mul_ps(fscal,dx22);
1899 ty = _mm256_mul_ps(fscal,dy22);
1900 tz = _mm256_mul_ps(fscal,dz22);
1902 /* Update vectorial force */
1903 fix2 = _mm256_add_ps(fix2,tx);
1904 fiy2 = _mm256_add_ps(fiy2,ty);
1905 fiz2 = _mm256_add_ps(fiz2,tz);
1907 fjx2 = _mm256_add_ps(fjx2,tx);
1908 fjy2 = _mm256_add_ps(fjy2,ty);
1909 fjz2 = _mm256_add_ps(fjz2,tz);
1911 /**************************
1912 * CALCULATE INTERACTIONS *
1913 **************************/
1915 r23 = _mm256_mul_ps(rsq23,rinv23);
1917 /* EWALD ELECTROSTATICS */
1919 /* Analytical PME correction */
1920 zeta2 = _mm256_mul_ps(beta2,rsq23);
1921 rinv3 = _mm256_mul_ps(rinvsq23,rinv23);
1922 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1923 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1924 felec = _mm256_mul_ps(qq23,felec);
1928 /* Calculate temporary vectorial force */
1929 tx = _mm256_mul_ps(fscal,dx23);
1930 ty = _mm256_mul_ps(fscal,dy23);
1931 tz = _mm256_mul_ps(fscal,dz23);
1933 /* Update vectorial force */
1934 fix2 = _mm256_add_ps(fix2,tx);
1935 fiy2 = _mm256_add_ps(fiy2,ty);
1936 fiz2 = _mm256_add_ps(fiz2,tz);
1938 fjx3 = _mm256_add_ps(fjx3,tx);
1939 fjy3 = _mm256_add_ps(fjy3,ty);
1940 fjz3 = _mm256_add_ps(fjz3,tz);
1942 /**************************
1943 * CALCULATE INTERACTIONS *
1944 **************************/
1946 r31 = _mm256_mul_ps(rsq31,rinv31);
1948 /* EWALD ELECTROSTATICS */
1950 /* Analytical PME correction */
1951 zeta2 = _mm256_mul_ps(beta2,rsq31);
1952 rinv3 = _mm256_mul_ps(rinvsq31,rinv31);
1953 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1954 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1955 felec = _mm256_mul_ps(qq31,felec);
1959 /* Calculate temporary vectorial force */
1960 tx = _mm256_mul_ps(fscal,dx31);
1961 ty = _mm256_mul_ps(fscal,dy31);
1962 tz = _mm256_mul_ps(fscal,dz31);
1964 /* Update vectorial force */
1965 fix3 = _mm256_add_ps(fix3,tx);
1966 fiy3 = _mm256_add_ps(fiy3,ty);
1967 fiz3 = _mm256_add_ps(fiz3,tz);
1969 fjx1 = _mm256_add_ps(fjx1,tx);
1970 fjy1 = _mm256_add_ps(fjy1,ty);
1971 fjz1 = _mm256_add_ps(fjz1,tz);
1973 /**************************
1974 * CALCULATE INTERACTIONS *
1975 **************************/
1977 r32 = _mm256_mul_ps(rsq32,rinv32);
1979 /* EWALD ELECTROSTATICS */
1981 /* Analytical PME correction */
1982 zeta2 = _mm256_mul_ps(beta2,rsq32);
1983 rinv3 = _mm256_mul_ps(rinvsq32,rinv32);
1984 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
1985 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
1986 felec = _mm256_mul_ps(qq32,felec);
1990 /* Calculate temporary vectorial force */
1991 tx = _mm256_mul_ps(fscal,dx32);
1992 ty = _mm256_mul_ps(fscal,dy32);
1993 tz = _mm256_mul_ps(fscal,dz32);
1995 /* Update vectorial force */
1996 fix3 = _mm256_add_ps(fix3,tx);
1997 fiy3 = _mm256_add_ps(fiy3,ty);
1998 fiz3 = _mm256_add_ps(fiz3,tz);
2000 fjx2 = _mm256_add_ps(fjx2,tx);
2001 fjy2 = _mm256_add_ps(fjy2,ty);
2002 fjz2 = _mm256_add_ps(fjz2,tz);
2004 /**************************
2005 * CALCULATE INTERACTIONS *
2006 **************************/
2008 r33 = _mm256_mul_ps(rsq33,rinv33);
2010 /* EWALD ELECTROSTATICS */
2012 /* Analytical PME correction */
2013 zeta2 = _mm256_mul_ps(beta2,rsq33);
2014 rinv3 = _mm256_mul_ps(rinvsq33,rinv33);
2015 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2016 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2017 felec = _mm256_mul_ps(qq33,felec);
2021 /* Calculate temporary vectorial force */
2022 tx = _mm256_mul_ps(fscal,dx33);
2023 ty = _mm256_mul_ps(fscal,dy33);
2024 tz = _mm256_mul_ps(fscal,dz33);
2026 /* Update vectorial force */
2027 fix3 = _mm256_add_ps(fix3,tx);
2028 fiy3 = _mm256_add_ps(fiy3,ty);
2029 fiz3 = _mm256_add_ps(fiz3,tz);
2031 fjx3 = _mm256_add_ps(fjx3,tx);
2032 fjy3 = _mm256_add_ps(fjy3,ty);
2033 fjz3 = _mm256_add_ps(fjz3,tz);
2035 fjptrA = f+j_coord_offsetA;
2036 fjptrB = f+j_coord_offsetB;
2037 fjptrC = f+j_coord_offsetC;
2038 fjptrD = f+j_coord_offsetD;
2039 fjptrE = f+j_coord_offsetE;
2040 fjptrF = f+j_coord_offsetF;
2041 fjptrG = f+j_coord_offsetG;
2042 fjptrH = f+j_coord_offsetH;
2044 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
2045 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2046 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2048 /* Inner loop uses 555 flops */
2051 if(jidx<j_index_end)
2054 /* Get j neighbor index, and coordinate index */
2055 jnrlistA = jjnr[jidx];
2056 jnrlistB = jjnr[jidx+1];
2057 jnrlistC = jjnr[jidx+2];
2058 jnrlistD = jjnr[jidx+3];
2059 jnrlistE = jjnr[jidx+4];
2060 jnrlistF = jjnr[jidx+5];
2061 jnrlistG = jjnr[jidx+6];
2062 jnrlistH = jjnr[jidx+7];
2063 /* Sign of each element will be negative for non-real atoms.
2064 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2065 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
2067 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
2068 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
2070 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
2071 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
2072 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
2073 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
2074 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
2075 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
2076 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
2077 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
2078 j_coord_offsetA = DIM*jnrA;
2079 j_coord_offsetB = DIM*jnrB;
2080 j_coord_offsetC = DIM*jnrC;
2081 j_coord_offsetD = DIM*jnrD;
2082 j_coord_offsetE = DIM*jnrE;
2083 j_coord_offsetF = DIM*jnrF;
2084 j_coord_offsetG = DIM*jnrG;
2085 j_coord_offsetH = DIM*jnrH;
2087 /* load j atom coordinates */
2088 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
2089 x+j_coord_offsetC,x+j_coord_offsetD,
2090 x+j_coord_offsetE,x+j_coord_offsetF,
2091 x+j_coord_offsetG,x+j_coord_offsetH,
2092 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2093 &jy2,&jz2,&jx3,&jy3,&jz3);
2095 /* Calculate displacement vector */
2096 dx00 = _mm256_sub_ps(ix0,jx0);
2097 dy00 = _mm256_sub_ps(iy0,jy0);
2098 dz00 = _mm256_sub_ps(iz0,jz0);
2099 dx11 = _mm256_sub_ps(ix1,jx1);
2100 dy11 = _mm256_sub_ps(iy1,jy1);
2101 dz11 = _mm256_sub_ps(iz1,jz1);
2102 dx12 = _mm256_sub_ps(ix1,jx2);
2103 dy12 = _mm256_sub_ps(iy1,jy2);
2104 dz12 = _mm256_sub_ps(iz1,jz2);
2105 dx13 = _mm256_sub_ps(ix1,jx3);
2106 dy13 = _mm256_sub_ps(iy1,jy3);
2107 dz13 = _mm256_sub_ps(iz1,jz3);
2108 dx21 = _mm256_sub_ps(ix2,jx1);
2109 dy21 = _mm256_sub_ps(iy2,jy1);
2110 dz21 = _mm256_sub_ps(iz2,jz1);
2111 dx22 = _mm256_sub_ps(ix2,jx2);
2112 dy22 = _mm256_sub_ps(iy2,jy2);
2113 dz22 = _mm256_sub_ps(iz2,jz2);
2114 dx23 = _mm256_sub_ps(ix2,jx3);
2115 dy23 = _mm256_sub_ps(iy2,jy3);
2116 dz23 = _mm256_sub_ps(iz2,jz3);
2117 dx31 = _mm256_sub_ps(ix3,jx1);
2118 dy31 = _mm256_sub_ps(iy3,jy1);
2119 dz31 = _mm256_sub_ps(iz3,jz1);
2120 dx32 = _mm256_sub_ps(ix3,jx2);
2121 dy32 = _mm256_sub_ps(iy3,jy2);
2122 dz32 = _mm256_sub_ps(iz3,jz2);
2123 dx33 = _mm256_sub_ps(ix3,jx3);
2124 dy33 = _mm256_sub_ps(iy3,jy3);
2125 dz33 = _mm256_sub_ps(iz3,jz3);
2127 /* Calculate squared distance and things based on it */
2128 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
2129 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
2130 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
2131 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
2132 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
2133 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
2134 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
2135 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
2136 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
2137 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
2139 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
2140 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
2141 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
2142 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
2143 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
2144 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
2145 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
2146 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
2147 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
2148 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
2150 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
2151 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
2152 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
2153 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
2154 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
2155 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
2156 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
2157 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
2158 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
2160 fjx0 = _mm256_setzero_ps();
2161 fjy0 = _mm256_setzero_ps();
2162 fjz0 = _mm256_setzero_ps();
2163 fjx1 = _mm256_setzero_ps();
2164 fjy1 = _mm256_setzero_ps();
2165 fjz1 = _mm256_setzero_ps();
2166 fjx2 = _mm256_setzero_ps();
2167 fjy2 = _mm256_setzero_ps();
2168 fjz2 = _mm256_setzero_ps();
2169 fjx3 = _mm256_setzero_ps();
2170 fjy3 = _mm256_setzero_ps();
2171 fjz3 = _mm256_setzero_ps();
2173 /**************************
2174 * CALCULATE INTERACTIONS *
2175 **************************/
2177 r00 = _mm256_mul_ps(rsq00,rinv00);
2178 r00 = _mm256_andnot_ps(dummy_mask,r00);
2180 /* Calculate table index by multiplying r with table scale and truncate to integer */
2181 rt = _mm256_mul_ps(r00,vftabscale);
2182 vfitab = _mm256_cvttps_epi32(rt);
2183 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2184 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2185 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2186 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2187 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
2188 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
2190 /* CUBIC SPLINE TABLE DISPERSION */
2191 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2192 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2193 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2194 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2195 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2196 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2197 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2198 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2199 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2200 Heps = _mm256_mul_ps(vfeps,H);
2201 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2202 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2203 fvdw6 = _mm256_mul_ps(c6_00,FF);
2205 /* CUBIC SPLINE TABLE REPULSION */
2206 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
2207 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
2208 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2209 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2210 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2211 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2212 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2213 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2214 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2215 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2216 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2217 Heps = _mm256_mul_ps(vfeps,H);
2218 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2219 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2220 fvdw12 = _mm256_mul_ps(c12_00,FF);
2221 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
2225 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2227 /* Calculate temporary vectorial force */
2228 tx = _mm256_mul_ps(fscal,dx00);
2229 ty = _mm256_mul_ps(fscal,dy00);
2230 tz = _mm256_mul_ps(fscal,dz00);
2232 /* Update vectorial force */
2233 fix0 = _mm256_add_ps(fix0,tx);
2234 fiy0 = _mm256_add_ps(fiy0,ty);
2235 fiz0 = _mm256_add_ps(fiz0,tz);
2237 fjx0 = _mm256_add_ps(fjx0,tx);
2238 fjy0 = _mm256_add_ps(fjy0,ty);
2239 fjz0 = _mm256_add_ps(fjz0,tz);
2241 /**************************
2242 * CALCULATE INTERACTIONS *
2243 **************************/
2245 r11 = _mm256_mul_ps(rsq11,rinv11);
2246 r11 = _mm256_andnot_ps(dummy_mask,r11);
2248 /* EWALD ELECTROSTATICS */
2250 /* Analytical PME correction */
2251 zeta2 = _mm256_mul_ps(beta2,rsq11);
2252 rinv3 = _mm256_mul_ps(rinvsq11,rinv11);
2253 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2254 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2255 felec = _mm256_mul_ps(qq11,felec);
2259 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2261 /* Calculate temporary vectorial force */
2262 tx = _mm256_mul_ps(fscal,dx11);
2263 ty = _mm256_mul_ps(fscal,dy11);
2264 tz = _mm256_mul_ps(fscal,dz11);
2266 /* Update vectorial force */
2267 fix1 = _mm256_add_ps(fix1,tx);
2268 fiy1 = _mm256_add_ps(fiy1,ty);
2269 fiz1 = _mm256_add_ps(fiz1,tz);
2271 fjx1 = _mm256_add_ps(fjx1,tx);
2272 fjy1 = _mm256_add_ps(fjy1,ty);
2273 fjz1 = _mm256_add_ps(fjz1,tz);
2275 /**************************
2276 * CALCULATE INTERACTIONS *
2277 **************************/
2279 r12 = _mm256_mul_ps(rsq12,rinv12);
2280 r12 = _mm256_andnot_ps(dummy_mask,r12);
2282 /* EWALD ELECTROSTATICS */
2284 /* Analytical PME correction */
2285 zeta2 = _mm256_mul_ps(beta2,rsq12);
2286 rinv3 = _mm256_mul_ps(rinvsq12,rinv12);
2287 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2288 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2289 felec = _mm256_mul_ps(qq12,felec);
2293 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2295 /* Calculate temporary vectorial force */
2296 tx = _mm256_mul_ps(fscal,dx12);
2297 ty = _mm256_mul_ps(fscal,dy12);
2298 tz = _mm256_mul_ps(fscal,dz12);
2300 /* Update vectorial force */
2301 fix1 = _mm256_add_ps(fix1,tx);
2302 fiy1 = _mm256_add_ps(fiy1,ty);
2303 fiz1 = _mm256_add_ps(fiz1,tz);
2305 fjx2 = _mm256_add_ps(fjx2,tx);
2306 fjy2 = _mm256_add_ps(fjy2,ty);
2307 fjz2 = _mm256_add_ps(fjz2,tz);
2309 /**************************
2310 * CALCULATE INTERACTIONS *
2311 **************************/
2313 r13 = _mm256_mul_ps(rsq13,rinv13);
2314 r13 = _mm256_andnot_ps(dummy_mask,r13);
2316 /* EWALD ELECTROSTATICS */
2318 /* Analytical PME correction */
2319 zeta2 = _mm256_mul_ps(beta2,rsq13);
2320 rinv3 = _mm256_mul_ps(rinvsq13,rinv13);
2321 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2322 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2323 felec = _mm256_mul_ps(qq13,felec);
2327 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2329 /* Calculate temporary vectorial force */
2330 tx = _mm256_mul_ps(fscal,dx13);
2331 ty = _mm256_mul_ps(fscal,dy13);
2332 tz = _mm256_mul_ps(fscal,dz13);
2334 /* Update vectorial force */
2335 fix1 = _mm256_add_ps(fix1,tx);
2336 fiy1 = _mm256_add_ps(fiy1,ty);
2337 fiz1 = _mm256_add_ps(fiz1,tz);
2339 fjx3 = _mm256_add_ps(fjx3,tx);
2340 fjy3 = _mm256_add_ps(fjy3,ty);
2341 fjz3 = _mm256_add_ps(fjz3,tz);
2343 /**************************
2344 * CALCULATE INTERACTIONS *
2345 **************************/
2347 r21 = _mm256_mul_ps(rsq21,rinv21);
2348 r21 = _mm256_andnot_ps(dummy_mask,r21);
2350 /* EWALD ELECTROSTATICS */
2352 /* Analytical PME correction */
2353 zeta2 = _mm256_mul_ps(beta2,rsq21);
2354 rinv3 = _mm256_mul_ps(rinvsq21,rinv21);
2355 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2356 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2357 felec = _mm256_mul_ps(qq21,felec);
2361 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2363 /* Calculate temporary vectorial force */
2364 tx = _mm256_mul_ps(fscal,dx21);
2365 ty = _mm256_mul_ps(fscal,dy21);
2366 tz = _mm256_mul_ps(fscal,dz21);
2368 /* Update vectorial force */
2369 fix2 = _mm256_add_ps(fix2,tx);
2370 fiy2 = _mm256_add_ps(fiy2,ty);
2371 fiz2 = _mm256_add_ps(fiz2,tz);
2373 fjx1 = _mm256_add_ps(fjx1,tx);
2374 fjy1 = _mm256_add_ps(fjy1,ty);
2375 fjz1 = _mm256_add_ps(fjz1,tz);
2377 /**************************
2378 * CALCULATE INTERACTIONS *
2379 **************************/
2381 r22 = _mm256_mul_ps(rsq22,rinv22);
2382 r22 = _mm256_andnot_ps(dummy_mask,r22);
2384 /* EWALD ELECTROSTATICS */
2386 /* Analytical PME correction */
2387 zeta2 = _mm256_mul_ps(beta2,rsq22);
2388 rinv3 = _mm256_mul_ps(rinvsq22,rinv22);
2389 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2390 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2391 felec = _mm256_mul_ps(qq22,felec);
2395 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2397 /* Calculate temporary vectorial force */
2398 tx = _mm256_mul_ps(fscal,dx22);
2399 ty = _mm256_mul_ps(fscal,dy22);
2400 tz = _mm256_mul_ps(fscal,dz22);
2402 /* Update vectorial force */
2403 fix2 = _mm256_add_ps(fix2,tx);
2404 fiy2 = _mm256_add_ps(fiy2,ty);
2405 fiz2 = _mm256_add_ps(fiz2,tz);
2407 fjx2 = _mm256_add_ps(fjx2,tx);
2408 fjy2 = _mm256_add_ps(fjy2,ty);
2409 fjz2 = _mm256_add_ps(fjz2,tz);
2411 /**************************
2412 * CALCULATE INTERACTIONS *
2413 **************************/
2415 r23 = _mm256_mul_ps(rsq23,rinv23);
2416 r23 = _mm256_andnot_ps(dummy_mask,r23);
2418 /* EWALD ELECTROSTATICS */
2420 /* Analytical PME correction */
2421 zeta2 = _mm256_mul_ps(beta2,rsq23);
2422 rinv3 = _mm256_mul_ps(rinvsq23,rinv23);
2423 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2424 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2425 felec = _mm256_mul_ps(qq23,felec);
2429 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2431 /* Calculate temporary vectorial force */
2432 tx = _mm256_mul_ps(fscal,dx23);
2433 ty = _mm256_mul_ps(fscal,dy23);
2434 tz = _mm256_mul_ps(fscal,dz23);
2436 /* Update vectorial force */
2437 fix2 = _mm256_add_ps(fix2,tx);
2438 fiy2 = _mm256_add_ps(fiy2,ty);
2439 fiz2 = _mm256_add_ps(fiz2,tz);
2441 fjx3 = _mm256_add_ps(fjx3,tx);
2442 fjy3 = _mm256_add_ps(fjy3,ty);
2443 fjz3 = _mm256_add_ps(fjz3,tz);
2445 /**************************
2446 * CALCULATE INTERACTIONS *
2447 **************************/
2449 r31 = _mm256_mul_ps(rsq31,rinv31);
2450 r31 = _mm256_andnot_ps(dummy_mask,r31);
2452 /* EWALD ELECTROSTATICS */
2454 /* Analytical PME correction */
2455 zeta2 = _mm256_mul_ps(beta2,rsq31);
2456 rinv3 = _mm256_mul_ps(rinvsq31,rinv31);
2457 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2458 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2459 felec = _mm256_mul_ps(qq31,felec);
2463 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2465 /* Calculate temporary vectorial force */
2466 tx = _mm256_mul_ps(fscal,dx31);
2467 ty = _mm256_mul_ps(fscal,dy31);
2468 tz = _mm256_mul_ps(fscal,dz31);
2470 /* Update vectorial force */
2471 fix3 = _mm256_add_ps(fix3,tx);
2472 fiy3 = _mm256_add_ps(fiy3,ty);
2473 fiz3 = _mm256_add_ps(fiz3,tz);
2475 fjx1 = _mm256_add_ps(fjx1,tx);
2476 fjy1 = _mm256_add_ps(fjy1,ty);
2477 fjz1 = _mm256_add_ps(fjz1,tz);
2479 /**************************
2480 * CALCULATE INTERACTIONS *
2481 **************************/
2483 r32 = _mm256_mul_ps(rsq32,rinv32);
2484 r32 = _mm256_andnot_ps(dummy_mask,r32);
2486 /* EWALD ELECTROSTATICS */
2488 /* Analytical PME correction */
2489 zeta2 = _mm256_mul_ps(beta2,rsq32);
2490 rinv3 = _mm256_mul_ps(rinvsq32,rinv32);
2491 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2492 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2493 felec = _mm256_mul_ps(qq32,felec);
2497 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2499 /* Calculate temporary vectorial force */
2500 tx = _mm256_mul_ps(fscal,dx32);
2501 ty = _mm256_mul_ps(fscal,dy32);
2502 tz = _mm256_mul_ps(fscal,dz32);
2504 /* Update vectorial force */
2505 fix3 = _mm256_add_ps(fix3,tx);
2506 fiy3 = _mm256_add_ps(fiy3,ty);
2507 fiz3 = _mm256_add_ps(fiz3,tz);
2509 fjx2 = _mm256_add_ps(fjx2,tx);
2510 fjy2 = _mm256_add_ps(fjy2,ty);
2511 fjz2 = _mm256_add_ps(fjz2,tz);
2513 /**************************
2514 * CALCULATE INTERACTIONS *
2515 **************************/
2517 r33 = _mm256_mul_ps(rsq33,rinv33);
2518 r33 = _mm256_andnot_ps(dummy_mask,r33);
2520 /* EWALD ELECTROSTATICS */
2522 /* Analytical PME correction */
2523 zeta2 = _mm256_mul_ps(beta2,rsq33);
2524 rinv3 = _mm256_mul_ps(rinvsq33,rinv33);
2525 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
2526 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
2527 felec = _mm256_mul_ps(qq33,felec);
2531 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2533 /* Calculate temporary vectorial force */
2534 tx = _mm256_mul_ps(fscal,dx33);
2535 ty = _mm256_mul_ps(fscal,dy33);
2536 tz = _mm256_mul_ps(fscal,dz33);
2538 /* Update vectorial force */
2539 fix3 = _mm256_add_ps(fix3,tx);
2540 fiy3 = _mm256_add_ps(fiy3,ty);
2541 fiz3 = _mm256_add_ps(fiz3,tz);
2543 fjx3 = _mm256_add_ps(fjx3,tx);
2544 fjy3 = _mm256_add_ps(fjy3,ty);
2545 fjz3 = _mm256_add_ps(fjz3,tz);
2547 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2548 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2549 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2550 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2551 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
2552 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
2553 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
2554 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
2556 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
2557 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2558 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2560 /* Inner loop uses 565 flops */
2563 /* End of innermost loop */
2565 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2566 f+i_coord_offset,fshift+i_shift_offset);
2568 /* Increment number of inner iterations */
2569 inneriter += j_index_end - j_index_start;
2571 /* Outer loop uses 24 flops */
2574 /* Increment number of outer iterations */
2577 /* Update outer/inner flops */
2579 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*565);