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36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_avx_256_single.h"
48 #include "kernelutil_x86_avx_256_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_VF_avx_256_single
52 * Electrostatics interaction: CubicSplineTable
53 * VdW interaction: LennardJones
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_VF_avx_256_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrE,jnrF,jnrG,jnrH;
76 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
77 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
85 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 real * vdwioffsetptr1;
89 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 real * vdwioffsetptr2;
91 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 real * vdwioffsetptr3;
93 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
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 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
101 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
102 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
103 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
104 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
105 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
106 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
107 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
108 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
109 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
110 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
111 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
112 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
115 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
118 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
119 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
121 __m128i vfitab_lo,vfitab_hi;
122 __m128i ifour = _mm_set1_epi32(4);
123 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
125 __m256 dummy_mask,cutoff_mask;
126 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
127 __m256 one = _mm256_set1_ps(1.0);
128 __m256 two = _mm256_set1_ps(2.0);
134 jindex = nlist->jindex;
136 shiftidx = nlist->shift;
138 shiftvec = fr->shift_vec[0];
139 fshift = fr->fshift[0];
140 facel = _mm256_set1_ps(fr->epsfac);
141 charge = mdatoms->chargeA;
142 nvdwtype = fr->ntype;
144 vdwtype = mdatoms->typeA;
146 vftab = kernel_data->table_elec->data;
147 vftabscale = _mm256_set1_ps(kernel_data->table_elec->scale);
149 /* Setup water-specific parameters */
150 inr = nlist->iinr[0];
151 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
152 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
153 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
154 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
156 jq1 = _mm256_set1_ps(charge[inr+1]);
157 jq2 = _mm256_set1_ps(charge[inr+2]);
158 jq3 = _mm256_set1_ps(charge[inr+3]);
159 vdwjidx0A = 2*vdwtype[inr+0];
160 c6_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
161 c12_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
162 qq11 = _mm256_mul_ps(iq1,jq1);
163 qq12 = _mm256_mul_ps(iq1,jq2);
164 qq13 = _mm256_mul_ps(iq1,jq3);
165 qq21 = _mm256_mul_ps(iq2,jq1);
166 qq22 = _mm256_mul_ps(iq2,jq2);
167 qq23 = _mm256_mul_ps(iq2,jq3);
168 qq31 = _mm256_mul_ps(iq3,jq1);
169 qq32 = _mm256_mul_ps(iq3,jq2);
170 qq33 = _mm256_mul_ps(iq3,jq3);
172 /* Avoid stupid compiler warnings */
173 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
186 for(iidx=0;iidx<4*DIM;iidx++)
191 /* Start outer loop over neighborlists */
192 for(iidx=0; iidx<nri; iidx++)
194 /* Load shift vector for this list */
195 i_shift_offset = DIM*shiftidx[iidx];
197 /* Load limits for loop over neighbors */
198 j_index_start = jindex[iidx];
199 j_index_end = jindex[iidx+1];
201 /* Get outer coordinate index */
203 i_coord_offset = DIM*inr;
205 /* Load i particle coords and add shift vector */
206 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
207 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
209 fix0 = _mm256_setzero_ps();
210 fiy0 = _mm256_setzero_ps();
211 fiz0 = _mm256_setzero_ps();
212 fix1 = _mm256_setzero_ps();
213 fiy1 = _mm256_setzero_ps();
214 fiz1 = _mm256_setzero_ps();
215 fix2 = _mm256_setzero_ps();
216 fiy2 = _mm256_setzero_ps();
217 fiz2 = _mm256_setzero_ps();
218 fix3 = _mm256_setzero_ps();
219 fiy3 = _mm256_setzero_ps();
220 fiz3 = _mm256_setzero_ps();
222 /* Reset potential sums */
223 velecsum = _mm256_setzero_ps();
224 vvdwsum = _mm256_setzero_ps();
226 /* Start inner kernel loop */
227 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
230 /* Get j neighbor index, and coordinate index */
239 j_coord_offsetA = DIM*jnrA;
240 j_coord_offsetB = DIM*jnrB;
241 j_coord_offsetC = DIM*jnrC;
242 j_coord_offsetD = DIM*jnrD;
243 j_coord_offsetE = DIM*jnrE;
244 j_coord_offsetF = DIM*jnrF;
245 j_coord_offsetG = DIM*jnrG;
246 j_coord_offsetH = DIM*jnrH;
248 /* load j atom coordinates */
249 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
250 x+j_coord_offsetC,x+j_coord_offsetD,
251 x+j_coord_offsetE,x+j_coord_offsetF,
252 x+j_coord_offsetG,x+j_coord_offsetH,
253 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
254 &jy2,&jz2,&jx3,&jy3,&jz3);
256 /* Calculate displacement vector */
257 dx00 = _mm256_sub_ps(ix0,jx0);
258 dy00 = _mm256_sub_ps(iy0,jy0);
259 dz00 = _mm256_sub_ps(iz0,jz0);
260 dx11 = _mm256_sub_ps(ix1,jx1);
261 dy11 = _mm256_sub_ps(iy1,jy1);
262 dz11 = _mm256_sub_ps(iz1,jz1);
263 dx12 = _mm256_sub_ps(ix1,jx2);
264 dy12 = _mm256_sub_ps(iy1,jy2);
265 dz12 = _mm256_sub_ps(iz1,jz2);
266 dx13 = _mm256_sub_ps(ix1,jx3);
267 dy13 = _mm256_sub_ps(iy1,jy3);
268 dz13 = _mm256_sub_ps(iz1,jz3);
269 dx21 = _mm256_sub_ps(ix2,jx1);
270 dy21 = _mm256_sub_ps(iy2,jy1);
271 dz21 = _mm256_sub_ps(iz2,jz1);
272 dx22 = _mm256_sub_ps(ix2,jx2);
273 dy22 = _mm256_sub_ps(iy2,jy2);
274 dz22 = _mm256_sub_ps(iz2,jz2);
275 dx23 = _mm256_sub_ps(ix2,jx3);
276 dy23 = _mm256_sub_ps(iy2,jy3);
277 dz23 = _mm256_sub_ps(iz2,jz3);
278 dx31 = _mm256_sub_ps(ix3,jx1);
279 dy31 = _mm256_sub_ps(iy3,jy1);
280 dz31 = _mm256_sub_ps(iz3,jz1);
281 dx32 = _mm256_sub_ps(ix3,jx2);
282 dy32 = _mm256_sub_ps(iy3,jy2);
283 dz32 = _mm256_sub_ps(iz3,jz2);
284 dx33 = _mm256_sub_ps(ix3,jx3);
285 dy33 = _mm256_sub_ps(iy3,jy3);
286 dz33 = _mm256_sub_ps(iz3,jz3);
288 /* Calculate squared distance and things based on it */
289 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
290 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
291 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
292 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
293 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
294 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
295 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
296 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
297 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
298 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
300 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
301 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
302 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
303 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
304 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
305 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
306 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
307 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
308 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
310 rinvsq00 = gmx_mm256_inv_ps(rsq00);
312 fjx0 = _mm256_setzero_ps();
313 fjy0 = _mm256_setzero_ps();
314 fjz0 = _mm256_setzero_ps();
315 fjx1 = _mm256_setzero_ps();
316 fjy1 = _mm256_setzero_ps();
317 fjz1 = _mm256_setzero_ps();
318 fjx2 = _mm256_setzero_ps();
319 fjy2 = _mm256_setzero_ps();
320 fjz2 = _mm256_setzero_ps();
321 fjx3 = _mm256_setzero_ps();
322 fjy3 = _mm256_setzero_ps();
323 fjz3 = _mm256_setzero_ps();
325 /**************************
326 * CALCULATE INTERACTIONS *
327 **************************/
329 /* LENNARD-JONES DISPERSION/REPULSION */
331 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
332 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
333 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
334 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
335 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
337 /* Update potential sum for this i atom from the interaction with this j atom. */
338 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
342 /* Calculate temporary vectorial force */
343 tx = _mm256_mul_ps(fscal,dx00);
344 ty = _mm256_mul_ps(fscal,dy00);
345 tz = _mm256_mul_ps(fscal,dz00);
347 /* Update vectorial force */
348 fix0 = _mm256_add_ps(fix0,tx);
349 fiy0 = _mm256_add_ps(fiy0,ty);
350 fiz0 = _mm256_add_ps(fiz0,tz);
352 fjx0 = _mm256_add_ps(fjx0,tx);
353 fjy0 = _mm256_add_ps(fjy0,ty);
354 fjz0 = _mm256_add_ps(fjz0,tz);
356 /**************************
357 * CALCULATE INTERACTIONS *
358 **************************/
360 r11 = _mm256_mul_ps(rsq11,rinv11);
362 /* Calculate table index by multiplying r with table scale and truncate to integer */
363 rt = _mm256_mul_ps(r11,vftabscale);
364 vfitab = _mm256_cvttps_epi32(rt);
365 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
366 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
367 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
368 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
369 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
370 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
372 /* CUBIC SPLINE TABLE ELECTROSTATICS */
373 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
374 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
375 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
376 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
377 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
378 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
379 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
380 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
381 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
382 Heps = _mm256_mul_ps(vfeps,H);
383 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
384 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
385 velec = _mm256_mul_ps(qq11,VV);
386 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
387 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq11,FF),_mm256_mul_ps(vftabscale,rinv11)));
389 /* Update potential sum for this i atom from the interaction with this j atom. */
390 velecsum = _mm256_add_ps(velecsum,velec);
394 /* Calculate temporary vectorial force */
395 tx = _mm256_mul_ps(fscal,dx11);
396 ty = _mm256_mul_ps(fscal,dy11);
397 tz = _mm256_mul_ps(fscal,dz11);
399 /* Update vectorial force */
400 fix1 = _mm256_add_ps(fix1,tx);
401 fiy1 = _mm256_add_ps(fiy1,ty);
402 fiz1 = _mm256_add_ps(fiz1,tz);
404 fjx1 = _mm256_add_ps(fjx1,tx);
405 fjy1 = _mm256_add_ps(fjy1,ty);
406 fjz1 = _mm256_add_ps(fjz1,tz);
408 /**************************
409 * CALCULATE INTERACTIONS *
410 **************************/
412 r12 = _mm256_mul_ps(rsq12,rinv12);
414 /* Calculate table index by multiplying r with table scale and truncate to integer */
415 rt = _mm256_mul_ps(r12,vftabscale);
416 vfitab = _mm256_cvttps_epi32(rt);
417 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
418 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
419 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
420 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
421 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
422 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
424 /* CUBIC SPLINE TABLE ELECTROSTATICS */
425 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
426 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
427 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
428 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
429 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
430 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
431 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
432 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
433 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
434 Heps = _mm256_mul_ps(vfeps,H);
435 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
436 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
437 velec = _mm256_mul_ps(qq12,VV);
438 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
439 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq12,FF),_mm256_mul_ps(vftabscale,rinv12)));
441 /* Update potential sum for this i atom from the interaction with this j atom. */
442 velecsum = _mm256_add_ps(velecsum,velec);
446 /* Calculate temporary vectorial force */
447 tx = _mm256_mul_ps(fscal,dx12);
448 ty = _mm256_mul_ps(fscal,dy12);
449 tz = _mm256_mul_ps(fscal,dz12);
451 /* Update vectorial force */
452 fix1 = _mm256_add_ps(fix1,tx);
453 fiy1 = _mm256_add_ps(fiy1,ty);
454 fiz1 = _mm256_add_ps(fiz1,tz);
456 fjx2 = _mm256_add_ps(fjx2,tx);
457 fjy2 = _mm256_add_ps(fjy2,ty);
458 fjz2 = _mm256_add_ps(fjz2,tz);
460 /**************************
461 * CALCULATE INTERACTIONS *
462 **************************/
464 r13 = _mm256_mul_ps(rsq13,rinv13);
466 /* Calculate table index by multiplying r with table scale and truncate to integer */
467 rt = _mm256_mul_ps(r13,vftabscale);
468 vfitab = _mm256_cvttps_epi32(rt);
469 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
470 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
471 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
472 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
473 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
474 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
476 /* CUBIC SPLINE TABLE ELECTROSTATICS */
477 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
478 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
479 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
480 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
481 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
482 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
483 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
484 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
485 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
486 Heps = _mm256_mul_ps(vfeps,H);
487 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
488 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
489 velec = _mm256_mul_ps(qq13,VV);
490 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
491 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq13,FF),_mm256_mul_ps(vftabscale,rinv13)));
493 /* Update potential sum for this i atom from the interaction with this j atom. */
494 velecsum = _mm256_add_ps(velecsum,velec);
498 /* Calculate temporary vectorial force */
499 tx = _mm256_mul_ps(fscal,dx13);
500 ty = _mm256_mul_ps(fscal,dy13);
501 tz = _mm256_mul_ps(fscal,dz13);
503 /* Update vectorial force */
504 fix1 = _mm256_add_ps(fix1,tx);
505 fiy1 = _mm256_add_ps(fiy1,ty);
506 fiz1 = _mm256_add_ps(fiz1,tz);
508 fjx3 = _mm256_add_ps(fjx3,tx);
509 fjy3 = _mm256_add_ps(fjy3,ty);
510 fjz3 = _mm256_add_ps(fjz3,tz);
512 /**************************
513 * CALCULATE INTERACTIONS *
514 **************************/
516 r21 = _mm256_mul_ps(rsq21,rinv21);
518 /* Calculate table index by multiplying r with table scale and truncate to integer */
519 rt = _mm256_mul_ps(r21,vftabscale);
520 vfitab = _mm256_cvttps_epi32(rt);
521 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
522 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
523 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
524 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
525 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
526 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
528 /* CUBIC SPLINE TABLE ELECTROSTATICS */
529 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
530 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
531 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
532 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
533 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
534 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
535 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
536 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
537 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
538 Heps = _mm256_mul_ps(vfeps,H);
539 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
540 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
541 velec = _mm256_mul_ps(qq21,VV);
542 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
543 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq21,FF),_mm256_mul_ps(vftabscale,rinv21)));
545 /* Update potential sum for this i atom from the interaction with this j atom. */
546 velecsum = _mm256_add_ps(velecsum,velec);
550 /* Calculate temporary vectorial force */
551 tx = _mm256_mul_ps(fscal,dx21);
552 ty = _mm256_mul_ps(fscal,dy21);
553 tz = _mm256_mul_ps(fscal,dz21);
555 /* Update vectorial force */
556 fix2 = _mm256_add_ps(fix2,tx);
557 fiy2 = _mm256_add_ps(fiy2,ty);
558 fiz2 = _mm256_add_ps(fiz2,tz);
560 fjx1 = _mm256_add_ps(fjx1,tx);
561 fjy1 = _mm256_add_ps(fjy1,ty);
562 fjz1 = _mm256_add_ps(fjz1,tz);
564 /**************************
565 * CALCULATE INTERACTIONS *
566 **************************/
568 r22 = _mm256_mul_ps(rsq22,rinv22);
570 /* Calculate table index by multiplying r with table scale and truncate to integer */
571 rt = _mm256_mul_ps(r22,vftabscale);
572 vfitab = _mm256_cvttps_epi32(rt);
573 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
574 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
575 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
576 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
577 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
578 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
580 /* CUBIC SPLINE TABLE ELECTROSTATICS */
581 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
582 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
583 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
584 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
585 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
586 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
587 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
588 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
589 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
590 Heps = _mm256_mul_ps(vfeps,H);
591 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
592 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
593 velec = _mm256_mul_ps(qq22,VV);
594 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
595 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq22,FF),_mm256_mul_ps(vftabscale,rinv22)));
597 /* Update potential sum for this i atom from the interaction with this j atom. */
598 velecsum = _mm256_add_ps(velecsum,velec);
602 /* Calculate temporary vectorial force */
603 tx = _mm256_mul_ps(fscal,dx22);
604 ty = _mm256_mul_ps(fscal,dy22);
605 tz = _mm256_mul_ps(fscal,dz22);
607 /* Update vectorial force */
608 fix2 = _mm256_add_ps(fix2,tx);
609 fiy2 = _mm256_add_ps(fiy2,ty);
610 fiz2 = _mm256_add_ps(fiz2,tz);
612 fjx2 = _mm256_add_ps(fjx2,tx);
613 fjy2 = _mm256_add_ps(fjy2,ty);
614 fjz2 = _mm256_add_ps(fjz2,tz);
616 /**************************
617 * CALCULATE INTERACTIONS *
618 **************************/
620 r23 = _mm256_mul_ps(rsq23,rinv23);
622 /* Calculate table index by multiplying r with table scale and truncate to integer */
623 rt = _mm256_mul_ps(r23,vftabscale);
624 vfitab = _mm256_cvttps_epi32(rt);
625 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
626 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
627 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
628 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
629 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
630 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
632 /* CUBIC SPLINE TABLE ELECTROSTATICS */
633 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
634 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
635 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
636 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
637 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
638 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
639 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
640 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
641 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
642 Heps = _mm256_mul_ps(vfeps,H);
643 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
644 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
645 velec = _mm256_mul_ps(qq23,VV);
646 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
647 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq23,FF),_mm256_mul_ps(vftabscale,rinv23)));
649 /* Update potential sum for this i atom from the interaction with this j atom. */
650 velecsum = _mm256_add_ps(velecsum,velec);
654 /* Calculate temporary vectorial force */
655 tx = _mm256_mul_ps(fscal,dx23);
656 ty = _mm256_mul_ps(fscal,dy23);
657 tz = _mm256_mul_ps(fscal,dz23);
659 /* Update vectorial force */
660 fix2 = _mm256_add_ps(fix2,tx);
661 fiy2 = _mm256_add_ps(fiy2,ty);
662 fiz2 = _mm256_add_ps(fiz2,tz);
664 fjx3 = _mm256_add_ps(fjx3,tx);
665 fjy3 = _mm256_add_ps(fjy3,ty);
666 fjz3 = _mm256_add_ps(fjz3,tz);
668 /**************************
669 * CALCULATE INTERACTIONS *
670 **************************/
672 r31 = _mm256_mul_ps(rsq31,rinv31);
674 /* Calculate table index by multiplying r with table scale and truncate to integer */
675 rt = _mm256_mul_ps(r31,vftabscale);
676 vfitab = _mm256_cvttps_epi32(rt);
677 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
678 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
679 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
680 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
681 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
682 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
684 /* CUBIC SPLINE TABLE ELECTROSTATICS */
685 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
686 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
687 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
688 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
689 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
690 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
691 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
692 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
693 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
694 Heps = _mm256_mul_ps(vfeps,H);
695 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
696 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
697 velec = _mm256_mul_ps(qq31,VV);
698 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
699 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq31,FF),_mm256_mul_ps(vftabscale,rinv31)));
701 /* Update potential sum for this i atom from the interaction with this j atom. */
702 velecsum = _mm256_add_ps(velecsum,velec);
706 /* Calculate temporary vectorial force */
707 tx = _mm256_mul_ps(fscal,dx31);
708 ty = _mm256_mul_ps(fscal,dy31);
709 tz = _mm256_mul_ps(fscal,dz31);
711 /* Update vectorial force */
712 fix3 = _mm256_add_ps(fix3,tx);
713 fiy3 = _mm256_add_ps(fiy3,ty);
714 fiz3 = _mm256_add_ps(fiz3,tz);
716 fjx1 = _mm256_add_ps(fjx1,tx);
717 fjy1 = _mm256_add_ps(fjy1,ty);
718 fjz1 = _mm256_add_ps(fjz1,tz);
720 /**************************
721 * CALCULATE INTERACTIONS *
722 **************************/
724 r32 = _mm256_mul_ps(rsq32,rinv32);
726 /* Calculate table index by multiplying r with table scale and truncate to integer */
727 rt = _mm256_mul_ps(r32,vftabscale);
728 vfitab = _mm256_cvttps_epi32(rt);
729 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
730 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
731 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
732 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
733 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
734 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
736 /* CUBIC SPLINE TABLE ELECTROSTATICS */
737 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
738 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
739 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
740 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
741 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
742 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
743 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
744 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
745 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
746 Heps = _mm256_mul_ps(vfeps,H);
747 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
748 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
749 velec = _mm256_mul_ps(qq32,VV);
750 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
751 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq32,FF),_mm256_mul_ps(vftabscale,rinv32)));
753 /* Update potential sum for this i atom from the interaction with this j atom. */
754 velecsum = _mm256_add_ps(velecsum,velec);
758 /* Calculate temporary vectorial force */
759 tx = _mm256_mul_ps(fscal,dx32);
760 ty = _mm256_mul_ps(fscal,dy32);
761 tz = _mm256_mul_ps(fscal,dz32);
763 /* Update vectorial force */
764 fix3 = _mm256_add_ps(fix3,tx);
765 fiy3 = _mm256_add_ps(fiy3,ty);
766 fiz3 = _mm256_add_ps(fiz3,tz);
768 fjx2 = _mm256_add_ps(fjx2,tx);
769 fjy2 = _mm256_add_ps(fjy2,ty);
770 fjz2 = _mm256_add_ps(fjz2,tz);
772 /**************************
773 * CALCULATE INTERACTIONS *
774 **************************/
776 r33 = _mm256_mul_ps(rsq33,rinv33);
778 /* Calculate table index by multiplying r with table scale and truncate to integer */
779 rt = _mm256_mul_ps(r33,vftabscale);
780 vfitab = _mm256_cvttps_epi32(rt);
781 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
782 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
783 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
784 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
785 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
786 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
788 /* CUBIC SPLINE TABLE ELECTROSTATICS */
789 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
790 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
791 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
792 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
793 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
794 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
795 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
796 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
797 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
798 Heps = _mm256_mul_ps(vfeps,H);
799 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
800 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
801 velec = _mm256_mul_ps(qq33,VV);
802 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
803 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq33,FF),_mm256_mul_ps(vftabscale,rinv33)));
805 /* Update potential sum for this i atom from the interaction with this j atom. */
806 velecsum = _mm256_add_ps(velecsum,velec);
810 /* Calculate temporary vectorial force */
811 tx = _mm256_mul_ps(fscal,dx33);
812 ty = _mm256_mul_ps(fscal,dy33);
813 tz = _mm256_mul_ps(fscal,dz33);
815 /* Update vectorial force */
816 fix3 = _mm256_add_ps(fix3,tx);
817 fiy3 = _mm256_add_ps(fiy3,ty);
818 fiz3 = _mm256_add_ps(fiz3,tz);
820 fjx3 = _mm256_add_ps(fjx3,tx);
821 fjy3 = _mm256_add_ps(fjy3,ty);
822 fjz3 = _mm256_add_ps(fjz3,tz);
824 fjptrA = f+j_coord_offsetA;
825 fjptrB = f+j_coord_offsetB;
826 fjptrC = f+j_coord_offsetC;
827 fjptrD = f+j_coord_offsetD;
828 fjptrE = f+j_coord_offsetE;
829 fjptrF = f+j_coord_offsetF;
830 fjptrG = f+j_coord_offsetG;
831 fjptrH = f+j_coord_offsetH;
833 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
834 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
835 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
837 /* Inner loop uses 422 flops */
843 /* Get j neighbor index, and coordinate index */
844 jnrlistA = jjnr[jidx];
845 jnrlistB = jjnr[jidx+1];
846 jnrlistC = jjnr[jidx+2];
847 jnrlistD = jjnr[jidx+3];
848 jnrlistE = jjnr[jidx+4];
849 jnrlistF = jjnr[jidx+5];
850 jnrlistG = jjnr[jidx+6];
851 jnrlistH = jjnr[jidx+7];
852 /* Sign of each element will be negative for non-real atoms.
853 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
854 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
856 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
857 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
859 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
860 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
861 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
862 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
863 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
864 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
865 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
866 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
867 j_coord_offsetA = DIM*jnrA;
868 j_coord_offsetB = DIM*jnrB;
869 j_coord_offsetC = DIM*jnrC;
870 j_coord_offsetD = DIM*jnrD;
871 j_coord_offsetE = DIM*jnrE;
872 j_coord_offsetF = DIM*jnrF;
873 j_coord_offsetG = DIM*jnrG;
874 j_coord_offsetH = DIM*jnrH;
876 /* load j atom coordinates */
877 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
878 x+j_coord_offsetC,x+j_coord_offsetD,
879 x+j_coord_offsetE,x+j_coord_offsetF,
880 x+j_coord_offsetG,x+j_coord_offsetH,
881 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
882 &jy2,&jz2,&jx3,&jy3,&jz3);
884 /* Calculate displacement vector */
885 dx00 = _mm256_sub_ps(ix0,jx0);
886 dy00 = _mm256_sub_ps(iy0,jy0);
887 dz00 = _mm256_sub_ps(iz0,jz0);
888 dx11 = _mm256_sub_ps(ix1,jx1);
889 dy11 = _mm256_sub_ps(iy1,jy1);
890 dz11 = _mm256_sub_ps(iz1,jz1);
891 dx12 = _mm256_sub_ps(ix1,jx2);
892 dy12 = _mm256_sub_ps(iy1,jy2);
893 dz12 = _mm256_sub_ps(iz1,jz2);
894 dx13 = _mm256_sub_ps(ix1,jx3);
895 dy13 = _mm256_sub_ps(iy1,jy3);
896 dz13 = _mm256_sub_ps(iz1,jz3);
897 dx21 = _mm256_sub_ps(ix2,jx1);
898 dy21 = _mm256_sub_ps(iy2,jy1);
899 dz21 = _mm256_sub_ps(iz2,jz1);
900 dx22 = _mm256_sub_ps(ix2,jx2);
901 dy22 = _mm256_sub_ps(iy2,jy2);
902 dz22 = _mm256_sub_ps(iz2,jz2);
903 dx23 = _mm256_sub_ps(ix2,jx3);
904 dy23 = _mm256_sub_ps(iy2,jy3);
905 dz23 = _mm256_sub_ps(iz2,jz3);
906 dx31 = _mm256_sub_ps(ix3,jx1);
907 dy31 = _mm256_sub_ps(iy3,jy1);
908 dz31 = _mm256_sub_ps(iz3,jz1);
909 dx32 = _mm256_sub_ps(ix3,jx2);
910 dy32 = _mm256_sub_ps(iy3,jy2);
911 dz32 = _mm256_sub_ps(iz3,jz2);
912 dx33 = _mm256_sub_ps(ix3,jx3);
913 dy33 = _mm256_sub_ps(iy3,jy3);
914 dz33 = _mm256_sub_ps(iz3,jz3);
916 /* Calculate squared distance and things based on it */
917 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
918 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
919 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
920 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
921 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
922 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
923 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
924 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
925 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
926 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
928 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
929 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
930 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
931 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
932 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
933 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
934 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
935 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
936 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
938 rinvsq00 = gmx_mm256_inv_ps(rsq00);
940 fjx0 = _mm256_setzero_ps();
941 fjy0 = _mm256_setzero_ps();
942 fjz0 = _mm256_setzero_ps();
943 fjx1 = _mm256_setzero_ps();
944 fjy1 = _mm256_setzero_ps();
945 fjz1 = _mm256_setzero_ps();
946 fjx2 = _mm256_setzero_ps();
947 fjy2 = _mm256_setzero_ps();
948 fjz2 = _mm256_setzero_ps();
949 fjx3 = _mm256_setzero_ps();
950 fjy3 = _mm256_setzero_ps();
951 fjz3 = _mm256_setzero_ps();
953 /**************************
954 * CALCULATE INTERACTIONS *
955 **************************/
957 /* LENNARD-JONES DISPERSION/REPULSION */
959 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
960 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
961 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
962 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
963 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
965 /* Update potential sum for this i atom from the interaction with this j atom. */
966 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
967 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
971 fscal = _mm256_andnot_ps(dummy_mask,fscal);
973 /* Calculate temporary vectorial force */
974 tx = _mm256_mul_ps(fscal,dx00);
975 ty = _mm256_mul_ps(fscal,dy00);
976 tz = _mm256_mul_ps(fscal,dz00);
978 /* Update vectorial force */
979 fix0 = _mm256_add_ps(fix0,tx);
980 fiy0 = _mm256_add_ps(fiy0,ty);
981 fiz0 = _mm256_add_ps(fiz0,tz);
983 fjx0 = _mm256_add_ps(fjx0,tx);
984 fjy0 = _mm256_add_ps(fjy0,ty);
985 fjz0 = _mm256_add_ps(fjz0,tz);
987 /**************************
988 * CALCULATE INTERACTIONS *
989 **************************/
991 r11 = _mm256_mul_ps(rsq11,rinv11);
992 r11 = _mm256_andnot_ps(dummy_mask,r11);
994 /* Calculate table index by multiplying r with table scale and truncate to integer */
995 rt = _mm256_mul_ps(r11,vftabscale);
996 vfitab = _mm256_cvttps_epi32(rt);
997 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
998 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
999 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1000 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1001 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1002 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1004 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1005 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1006 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1007 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1008 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1009 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1010 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1011 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1012 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1013 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1014 Heps = _mm256_mul_ps(vfeps,H);
1015 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1016 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
1017 velec = _mm256_mul_ps(qq11,VV);
1018 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1019 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq11,FF),_mm256_mul_ps(vftabscale,rinv11)));
1021 /* Update potential sum for this i atom from the interaction with this j atom. */
1022 velec = _mm256_andnot_ps(dummy_mask,velec);
1023 velecsum = _mm256_add_ps(velecsum,velec);
1027 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1029 /* Calculate temporary vectorial force */
1030 tx = _mm256_mul_ps(fscal,dx11);
1031 ty = _mm256_mul_ps(fscal,dy11);
1032 tz = _mm256_mul_ps(fscal,dz11);
1034 /* Update vectorial force */
1035 fix1 = _mm256_add_ps(fix1,tx);
1036 fiy1 = _mm256_add_ps(fiy1,ty);
1037 fiz1 = _mm256_add_ps(fiz1,tz);
1039 fjx1 = _mm256_add_ps(fjx1,tx);
1040 fjy1 = _mm256_add_ps(fjy1,ty);
1041 fjz1 = _mm256_add_ps(fjz1,tz);
1043 /**************************
1044 * CALCULATE INTERACTIONS *
1045 **************************/
1047 r12 = _mm256_mul_ps(rsq12,rinv12);
1048 r12 = _mm256_andnot_ps(dummy_mask,r12);
1050 /* Calculate table index by multiplying r with table scale and truncate to integer */
1051 rt = _mm256_mul_ps(r12,vftabscale);
1052 vfitab = _mm256_cvttps_epi32(rt);
1053 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1054 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1055 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1056 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1057 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1058 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1060 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1061 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1062 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1063 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1064 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1065 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1066 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1067 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1068 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1069 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1070 Heps = _mm256_mul_ps(vfeps,H);
1071 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1072 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
1073 velec = _mm256_mul_ps(qq12,VV);
1074 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1075 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq12,FF),_mm256_mul_ps(vftabscale,rinv12)));
1077 /* Update potential sum for this i atom from the interaction with this j atom. */
1078 velec = _mm256_andnot_ps(dummy_mask,velec);
1079 velecsum = _mm256_add_ps(velecsum,velec);
1083 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1085 /* Calculate temporary vectorial force */
1086 tx = _mm256_mul_ps(fscal,dx12);
1087 ty = _mm256_mul_ps(fscal,dy12);
1088 tz = _mm256_mul_ps(fscal,dz12);
1090 /* Update vectorial force */
1091 fix1 = _mm256_add_ps(fix1,tx);
1092 fiy1 = _mm256_add_ps(fiy1,ty);
1093 fiz1 = _mm256_add_ps(fiz1,tz);
1095 fjx2 = _mm256_add_ps(fjx2,tx);
1096 fjy2 = _mm256_add_ps(fjy2,ty);
1097 fjz2 = _mm256_add_ps(fjz2,tz);
1099 /**************************
1100 * CALCULATE INTERACTIONS *
1101 **************************/
1103 r13 = _mm256_mul_ps(rsq13,rinv13);
1104 r13 = _mm256_andnot_ps(dummy_mask,r13);
1106 /* Calculate table index by multiplying r with table scale and truncate to integer */
1107 rt = _mm256_mul_ps(r13,vftabscale);
1108 vfitab = _mm256_cvttps_epi32(rt);
1109 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1110 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1111 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1112 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1113 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1114 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1116 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1117 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1118 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1119 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1120 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1121 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1122 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1123 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1124 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1125 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1126 Heps = _mm256_mul_ps(vfeps,H);
1127 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1128 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
1129 velec = _mm256_mul_ps(qq13,VV);
1130 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1131 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq13,FF),_mm256_mul_ps(vftabscale,rinv13)));
1133 /* Update potential sum for this i atom from the interaction with this j atom. */
1134 velec = _mm256_andnot_ps(dummy_mask,velec);
1135 velecsum = _mm256_add_ps(velecsum,velec);
1139 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1141 /* Calculate temporary vectorial force */
1142 tx = _mm256_mul_ps(fscal,dx13);
1143 ty = _mm256_mul_ps(fscal,dy13);
1144 tz = _mm256_mul_ps(fscal,dz13);
1146 /* Update vectorial force */
1147 fix1 = _mm256_add_ps(fix1,tx);
1148 fiy1 = _mm256_add_ps(fiy1,ty);
1149 fiz1 = _mm256_add_ps(fiz1,tz);
1151 fjx3 = _mm256_add_ps(fjx3,tx);
1152 fjy3 = _mm256_add_ps(fjy3,ty);
1153 fjz3 = _mm256_add_ps(fjz3,tz);
1155 /**************************
1156 * CALCULATE INTERACTIONS *
1157 **************************/
1159 r21 = _mm256_mul_ps(rsq21,rinv21);
1160 r21 = _mm256_andnot_ps(dummy_mask,r21);
1162 /* Calculate table index by multiplying r with table scale and truncate to integer */
1163 rt = _mm256_mul_ps(r21,vftabscale);
1164 vfitab = _mm256_cvttps_epi32(rt);
1165 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1166 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1167 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1168 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1169 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1170 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1172 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1173 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1174 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1175 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1176 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1177 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1178 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1179 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1180 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1181 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1182 Heps = _mm256_mul_ps(vfeps,H);
1183 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1184 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
1185 velec = _mm256_mul_ps(qq21,VV);
1186 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1187 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq21,FF),_mm256_mul_ps(vftabscale,rinv21)));
1189 /* Update potential sum for this i atom from the interaction with this j atom. */
1190 velec = _mm256_andnot_ps(dummy_mask,velec);
1191 velecsum = _mm256_add_ps(velecsum,velec);
1195 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1197 /* Calculate temporary vectorial force */
1198 tx = _mm256_mul_ps(fscal,dx21);
1199 ty = _mm256_mul_ps(fscal,dy21);
1200 tz = _mm256_mul_ps(fscal,dz21);
1202 /* Update vectorial force */
1203 fix2 = _mm256_add_ps(fix2,tx);
1204 fiy2 = _mm256_add_ps(fiy2,ty);
1205 fiz2 = _mm256_add_ps(fiz2,tz);
1207 fjx1 = _mm256_add_ps(fjx1,tx);
1208 fjy1 = _mm256_add_ps(fjy1,ty);
1209 fjz1 = _mm256_add_ps(fjz1,tz);
1211 /**************************
1212 * CALCULATE INTERACTIONS *
1213 **************************/
1215 r22 = _mm256_mul_ps(rsq22,rinv22);
1216 r22 = _mm256_andnot_ps(dummy_mask,r22);
1218 /* Calculate table index by multiplying r with table scale and truncate to integer */
1219 rt = _mm256_mul_ps(r22,vftabscale);
1220 vfitab = _mm256_cvttps_epi32(rt);
1221 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1222 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1223 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1224 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1225 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1226 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1228 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1229 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1230 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1231 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1232 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1233 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1234 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1235 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1236 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1237 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1238 Heps = _mm256_mul_ps(vfeps,H);
1239 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1240 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
1241 velec = _mm256_mul_ps(qq22,VV);
1242 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1243 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq22,FF),_mm256_mul_ps(vftabscale,rinv22)));
1245 /* Update potential sum for this i atom from the interaction with this j atom. */
1246 velec = _mm256_andnot_ps(dummy_mask,velec);
1247 velecsum = _mm256_add_ps(velecsum,velec);
1251 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1253 /* Calculate temporary vectorial force */
1254 tx = _mm256_mul_ps(fscal,dx22);
1255 ty = _mm256_mul_ps(fscal,dy22);
1256 tz = _mm256_mul_ps(fscal,dz22);
1258 /* Update vectorial force */
1259 fix2 = _mm256_add_ps(fix2,tx);
1260 fiy2 = _mm256_add_ps(fiy2,ty);
1261 fiz2 = _mm256_add_ps(fiz2,tz);
1263 fjx2 = _mm256_add_ps(fjx2,tx);
1264 fjy2 = _mm256_add_ps(fjy2,ty);
1265 fjz2 = _mm256_add_ps(fjz2,tz);
1267 /**************************
1268 * CALCULATE INTERACTIONS *
1269 **************************/
1271 r23 = _mm256_mul_ps(rsq23,rinv23);
1272 r23 = _mm256_andnot_ps(dummy_mask,r23);
1274 /* Calculate table index by multiplying r with table scale and truncate to integer */
1275 rt = _mm256_mul_ps(r23,vftabscale);
1276 vfitab = _mm256_cvttps_epi32(rt);
1277 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1278 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1279 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1280 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1281 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1282 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1284 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1285 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1286 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1287 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1288 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1289 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1290 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1291 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1292 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1293 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1294 Heps = _mm256_mul_ps(vfeps,H);
1295 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1296 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
1297 velec = _mm256_mul_ps(qq23,VV);
1298 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1299 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq23,FF),_mm256_mul_ps(vftabscale,rinv23)));
1301 /* Update potential sum for this i atom from the interaction with this j atom. */
1302 velec = _mm256_andnot_ps(dummy_mask,velec);
1303 velecsum = _mm256_add_ps(velecsum,velec);
1307 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1309 /* Calculate temporary vectorial force */
1310 tx = _mm256_mul_ps(fscal,dx23);
1311 ty = _mm256_mul_ps(fscal,dy23);
1312 tz = _mm256_mul_ps(fscal,dz23);
1314 /* Update vectorial force */
1315 fix2 = _mm256_add_ps(fix2,tx);
1316 fiy2 = _mm256_add_ps(fiy2,ty);
1317 fiz2 = _mm256_add_ps(fiz2,tz);
1319 fjx3 = _mm256_add_ps(fjx3,tx);
1320 fjy3 = _mm256_add_ps(fjy3,ty);
1321 fjz3 = _mm256_add_ps(fjz3,tz);
1323 /**************************
1324 * CALCULATE INTERACTIONS *
1325 **************************/
1327 r31 = _mm256_mul_ps(rsq31,rinv31);
1328 r31 = _mm256_andnot_ps(dummy_mask,r31);
1330 /* Calculate table index by multiplying r with table scale and truncate to integer */
1331 rt = _mm256_mul_ps(r31,vftabscale);
1332 vfitab = _mm256_cvttps_epi32(rt);
1333 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1334 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1335 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1336 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1337 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1338 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1340 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1341 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1342 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1343 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1344 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1345 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1346 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1347 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1348 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1349 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1350 Heps = _mm256_mul_ps(vfeps,H);
1351 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1352 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
1353 velec = _mm256_mul_ps(qq31,VV);
1354 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1355 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq31,FF),_mm256_mul_ps(vftabscale,rinv31)));
1357 /* Update potential sum for this i atom from the interaction with this j atom. */
1358 velec = _mm256_andnot_ps(dummy_mask,velec);
1359 velecsum = _mm256_add_ps(velecsum,velec);
1363 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1365 /* Calculate temporary vectorial force */
1366 tx = _mm256_mul_ps(fscal,dx31);
1367 ty = _mm256_mul_ps(fscal,dy31);
1368 tz = _mm256_mul_ps(fscal,dz31);
1370 /* Update vectorial force */
1371 fix3 = _mm256_add_ps(fix3,tx);
1372 fiy3 = _mm256_add_ps(fiy3,ty);
1373 fiz3 = _mm256_add_ps(fiz3,tz);
1375 fjx1 = _mm256_add_ps(fjx1,tx);
1376 fjy1 = _mm256_add_ps(fjy1,ty);
1377 fjz1 = _mm256_add_ps(fjz1,tz);
1379 /**************************
1380 * CALCULATE INTERACTIONS *
1381 **************************/
1383 r32 = _mm256_mul_ps(rsq32,rinv32);
1384 r32 = _mm256_andnot_ps(dummy_mask,r32);
1386 /* Calculate table index by multiplying r with table scale and truncate to integer */
1387 rt = _mm256_mul_ps(r32,vftabscale);
1388 vfitab = _mm256_cvttps_epi32(rt);
1389 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1390 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1391 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1392 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1393 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1394 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1396 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1397 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1398 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1399 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1400 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1401 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1402 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1403 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1404 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1405 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1406 Heps = _mm256_mul_ps(vfeps,H);
1407 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1408 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
1409 velec = _mm256_mul_ps(qq32,VV);
1410 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1411 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq32,FF),_mm256_mul_ps(vftabscale,rinv32)));
1413 /* Update potential sum for this i atom from the interaction with this j atom. */
1414 velec = _mm256_andnot_ps(dummy_mask,velec);
1415 velecsum = _mm256_add_ps(velecsum,velec);
1419 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1421 /* Calculate temporary vectorial force */
1422 tx = _mm256_mul_ps(fscal,dx32);
1423 ty = _mm256_mul_ps(fscal,dy32);
1424 tz = _mm256_mul_ps(fscal,dz32);
1426 /* Update vectorial force */
1427 fix3 = _mm256_add_ps(fix3,tx);
1428 fiy3 = _mm256_add_ps(fiy3,ty);
1429 fiz3 = _mm256_add_ps(fiz3,tz);
1431 fjx2 = _mm256_add_ps(fjx2,tx);
1432 fjy2 = _mm256_add_ps(fjy2,ty);
1433 fjz2 = _mm256_add_ps(fjz2,tz);
1435 /**************************
1436 * CALCULATE INTERACTIONS *
1437 **************************/
1439 r33 = _mm256_mul_ps(rsq33,rinv33);
1440 r33 = _mm256_andnot_ps(dummy_mask,r33);
1442 /* Calculate table index by multiplying r with table scale and truncate to integer */
1443 rt = _mm256_mul_ps(r33,vftabscale);
1444 vfitab = _mm256_cvttps_epi32(rt);
1445 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1446 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1447 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1448 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1449 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1450 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1452 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1453 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1454 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1455 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1456 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1457 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1458 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1459 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1460 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1461 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1462 Heps = _mm256_mul_ps(vfeps,H);
1463 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1464 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
1465 velec = _mm256_mul_ps(qq33,VV);
1466 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1467 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq33,FF),_mm256_mul_ps(vftabscale,rinv33)));
1469 /* Update potential sum for this i atom from the interaction with this j atom. */
1470 velec = _mm256_andnot_ps(dummy_mask,velec);
1471 velecsum = _mm256_add_ps(velecsum,velec);
1475 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1477 /* Calculate temporary vectorial force */
1478 tx = _mm256_mul_ps(fscal,dx33);
1479 ty = _mm256_mul_ps(fscal,dy33);
1480 tz = _mm256_mul_ps(fscal,dz33);
1482 /* Update vectorial force */
1483 fix3 = _mm256_add_ps(fix3,tx);
1484 fiy3 = _mm256_add_ps(fiy3,ty);
1485 fiz3 = _mm256_add_ps(fiz3,tz);
1487 fjx3 = _mm256_add_ps(fjx3,tx);
1488 fjy3 = _mm256_add_ps(fjy3,ty);
1489 fjz3 = _mm256_add_ps(fjz3,tz);
1491 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1492 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1493 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1494 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1495 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1496 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1497 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1498 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1500 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1501 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1502 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1504 /* Inner loop uses 431 flops */
1507 /* End of innermost loop */
1509 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1510 f+i_coord_offset,fshift+i_shift_offset);
1513 /* Update potential energies */
1514 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1515 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1517 /* Increment number of inner iterations */
1518 inneriter += j_index_end - j_index_start;
1520 /* Outer loop uses 26 flops */
1523 /* Increment number of outer iterations */
1526 /* Update outer/inner flops */
1528 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*431);
1531 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_F_avx_256_single
1532 * Electrostatics interaction: CubicSplineTable
1533 * VdW interaction: LennardJones
1534 * Geometry: Water4-Water4
1535 * Calculate force/pot: Force
1538 nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_F_avx_256_single
1539 (t_nblist * gmx_restrict nlist,
1540 rvec * gmx_restrict xx,
1541 rvec * gmx_restrict ff,
1542 t_forcerec * gmx_restrict fr,
1543 t_mdatoms * gmx_restrict mdatoms,
1544 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1545 t_nrnb * gmx_restrict nrnb)
1547 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1548 * just 0 for non-waters.
1549 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1550 * jnr indices corresponding to data put in the four positions in the SIMD register.
1552 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1553 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1554 int jnrA,jnrB,jnrC,jnrD;
1555 int jnrE,jnrF,jnrG,jnrH;
1556 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1557 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1558 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1559 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1560 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1561 real rcutoff_scalar;
1562 real *shiftvec,*fshift,*x,*f;
1563 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1564 real scratch[4*DIM];
1565 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1566 real * vdwioffsetptr0;
1567 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1568 real * vdwioffsetptr1;
1569 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1570 real * vdwioffsetptr2;
1571 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1572 real * vdwioffsetptr3;
1573 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1574 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
1575 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1576 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1577 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1578 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1579 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1580 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
1581 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1582 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1583 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1584 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1585 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1586 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1587 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1588 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1589 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1590 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1591 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1592 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
1595 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1598 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
1599 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
1601 __m128i vfitab_lo,vfitab_hi;
1602 __m128i ifour = _mm_set1_epi32(4);
1603 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1605 __m256 dummy_mask,cutoff_mask;
1606 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1607 __m256 one = _mm256_set1_ps(1.0);
1608 __m256 two = _mm256_set1_ps(2.0);
1614 jindex = nlist->jindex;
1616 shiftidx = nlist->shift;
1618 shiftvec = fr->shift_vec[0];
1619 fshift = fr->fshift[0];
1620 facel = _mm256_set1_ps(fr->epsfac);
1621 charge = mdatoms->chargeA;
1622 nvdwtype = fr->ntype;
1623 vdwparam = fr->nbfp;
1624 vdwtype = mdatoms->typeA;
1626 vftab = kernel_data->table_elec->data;
1627 vftabscale = _mm256_set1_ps(kernel_data->table_elec->scale);
1629 /* Setup water-specific parameters */
1630 inr = nlist->iinr[0];
1631 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1632 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1633 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
1634 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1636 jq1 = _mm256_set1_ps(charge[inr+1]);
1637 jq2 = _mm256_set1_ps(charge[inr+2]);
1638 jq3 = _mm256_set1_ps(charge[inr+3]);
1639 vdwjidx0A = 2*vdwtype[inr+0];
1640 c6_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
1641 c12_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
1642 qq11 = _mm256_mul_ps(iq1,jq1);
1643 qq12 = _mm256_mul_ps(iq1,jq2);
1644 qq13 = _mm256_mul_ps(iq1,jq3);
1645 qq21 = _mm256_mul_ps(iq2,jq1);
1646 qq22 = _mm256_mul_ps(iq2,jq2);
1647 qq23 = _mm256_mul_ps(iq2,jq3);
1648 qq31 = _mm256_mul_ps(iq3,jq1);
1649 qq32 = _mm256_mul_ps(iq3,jq2);
1650 qq33 = _mm256_mul_ps(iq3,jq3);
1652 /* Avoid stupid compiler warnings */
1653 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1654 j_coord_offsetA = 0;
1655 j_coord_offsetB = 0;
1656 j_coord_offsetC = 0;
1657 j_coord_offsetD = 0;
1658 j_coord_offsetE = 0;
1659 j_coord_offsetF = 0;
1660 j_coord_offsetG = 0;
1661 j_coord_offsetH = 0;
1666 for(iidx=0;iidx<4*DIM;iidx++)
1668 scratch[iidx] = 0.0;
1671 /* Start outer loop over neighborlists */
1672 for(iidx=0; iidx<nri; iidx++)
1674 /* Load shift vector for this list */
1675 i_shift_offset = DIM*shiftidx[iidx];
1677 /* Load limits for loop over neighbors */
1678 j_index_start = jindex[iidx];
1679 j_index_end = jindex[iidx+1];
1681 /* Get outer coordinate index */
1683 i_coord_offset = DIM*inr;
1685 /* Load i particle coords and add shift vector */
1686 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1687 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1689 fix0 = _mm256_setzero_ps();
1690 fiy0 = _mm256_setzero_ps();
1691 fiz0 = _mm256_setzero_ps();
1692 fix1 = _mm256_setzero_ps();
1693 fiy1 = _mm256_setzero_ps();
1694 fiz1 = _mm256_setzero_ps();
1695 fix2 = _mm256_setzero_ps();
1696 fiy2 = _mm256_setzero_ps();
1697 fiz2 = _mm256_setzero_ps();
1698 fix3 = _mm256_setzero_ps();
1699 fiy3 = _mm256_setzero_ps();
1700 fiz3 = _mm256_setzero_ps();
1702 /* Start inner kernel loop */
1703 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1706 /* Get j neighbor index, and coordinate index */
1708 jnrB = jjnr[jidx+1];
1709 jnrC = jjnr[jidx+2];
1710 jnrD = jjnr[jidx+3];
1711 jnrE = jjnr[jidx+4];
1712 jnrF = jjnr[jidx+5];
1713 jnrG = jjnr[jidx+6];
1714 jnrH = jjnr[jidx+7];
1715 j_coord_offsetA = DIM*jnrA;
1716 j_coord_offsetB = DIM*jnrB;
1717 j_coord_offsetC = DIM*jnrC;
1718 j_coord_offsetD = DIM*jnrD;
1719 j_coord_offsetE = DIM*jnrE;
1720 j_coord_offsetF = DIM*jnrF;
1721 j_coord_offsetG = DIM*jnrG;
1722 j_coord_offsetH = DIM*jnrH;
1724 /* load j atom coordinates */
1725 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1726 x+j_coord_offsetC,x+j_coord_offsetD,
1727 x+j_coord_offsetE,x+j_coord_offsetF,
1728 x+j_coord_offsetG,x+j_coord_offsetH,
1729 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1730 &jy2,&jz2,&jx3,&jy3,&jz3);
1732 /* Calculate displacement vector */
1733 dx00 = _mm256_sub_ps(ix0,jx0);
1734 dy00 = _mm256_sub_ps(iy0,jy0);
1735 dz00 = _mm256_sub_ps(iz0,jz0);
1736 dx11 = _mm256_sub_ps(ix1,jx1);
1737 dy11 = _mm256_sub_ps(iy1,jy1);
1738 dz11 = _mm256_sub_ps(iz1,jz1);
1739 dx12 = _mm256_sub_ps(ix1,jx2);
1740 dy12 = _mm256_sub_ps(iy1,jy2);
1741 dz12 = _mm256_sub_ps(iz1,jz2);
1742 dx13 = _mm256_sub_ps(ix1,jx3);
1743 dy13 = _mm256_sub_ps(iy1,jy3);
1744 dz13 = _mm256_sub_ps(iz1,jz3);
1745 dx21 = _mm256_sub_ps(ix2,jx1);
1746 dy21 = _mm256_sub_ps(iy2,jy1);
1747 dz21 = _mm256_sub_ps(iz2,jz1);
1748 dx22 = _mm256_sub_ps(ix2,jx2);
1749 dy22 = _mm256_sub_ps(iy2,jy2);
1750 dz22 = _mm256_sub_ps(iz2,jz2);
1751 dx23 = _mm256_sub_ps(ix2,jx3);
1752 dy23 = _mm256_sub_ps(iy2,jy3);
1753 dz23 = _mm256_sub_ps(iz2,jz3);
1754 dx31 = _mm256_sub_ps(ix3,jx1);
1755 dy31 = _mm256_sub_ps(iy3,jy1);
1756 dz31 = _mm256_sub_ps(iz3,jz1);
1757 dx32 = _mm256_sub_ps(ix3,jx2);
1758 dy32 = _mm256_sub_ps(iy3,jy2);
1759 dz32 = _mm256_sub_ps(iz3,jz2);
1760 dx33 = _mm256_sub_ps(ix3,jx3);
1761 dy33 = _mm256_sub_ps(iy3,jy3);
1762 dz33 = _mm256_sub_ps(iz3,jz3);
1764 /* Calculate squared distance and things based on it */
1765 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1766 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1767 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1768 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1769 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1770 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1771 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1772 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1773 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1774 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1776 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1777 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1778 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
1779 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1780 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1781 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
1782 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
1783 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
1784 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
1786 rinvsq00 = gmx_mm256_inv_ps(rsq00);
1788 fjx0 = _mm256_setzero_ps();
1789 fjy0 = _mm256_setzero_ps();
1790 fjz0 = _mm256_setzero_ps();
1791 fjx1 = _mm256_setzero_ps();
1792 fjy1 = _mm256_setzero_ps();
1793 fjz1 = _mm256_setzero_ps();
1794 fjx2 = _mm256_setzero_ps();
1795 fjy2 = _mm256_setzero_ps();
1796 fjz2 = _mm256_setzero_ps();
1797 fjx3 = _mm256_setzero_ps();
1798 fjy3 = _mm256_setzero_ps();
1799 fjz3 = _mm256_setzero_ps();
1801 /**************************
1802 * CALCULATE INTERACTIONS *
1803 **************************/
1805 /* LENNARD-JONES DISPERSION/REPULSION */
1807 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1808 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1812 /* Calculate temporary vectorial force */
1813 tx = _mm256_mul_ps(fscal,dx00);
1814 ty = _mm256_mul_ps(fscal,dy00);
1815 tz = _mm256_mul_ps(fscal,dz00);
1817 /* Update vectorial force */
1818 fix0 = _mm256_add_ps(fix0,tx);
1819 fiy0 = _mm256_add_ps(fiy0,ty);
1820 fiz0 = _mm256_add_ps(fiz0,tz);
1822 fjx0 = _mm256_add_ps(fjx0,tx);
1823 fjy0 = _mm256_add_ps(fjy0,ty);
1824 fjz0 = _mm256_add_ps(fjz0,tz);
1826 /**************************
1827 * CALCULATE INTERACTIONS *
1828 **************************/
1830 r11 = _mm256_mul_ps(rsq11,rinv11);
1832 /* Calculate table index by multiplying r with table scale and truncate to integer */
1833 rt = _mm256_mul_ps(r11,vftabscale);
1834 vfitab = _mm256_cvttps_epi32(rt);
1835 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1836 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1837 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1838 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1839 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1840 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1842 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1843 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1844 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1845 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1846 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1847 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1848 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1849 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1850 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1851 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1852 Heps = _mm256_mul_ps(vfeps,H);
1853 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1854 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1855 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq11,FF),_mm256_mul_ps(vftabscale,rinv11)));
1859 /* Calculate temporary vectorial force */
1860 tx = _mm256_mul_ps(fscal,dx11);
1861 ty = _mm256_mul_ps(fscal,dy11);
1862 tz = _mm256_mul_ps(fscal,dz11);
1864 /* Update vectorial force */
1865 fix1 = _mm256_add_ps(fix1,tx);
1866 fiy1 = _mm256_add_ps(fiy1,ty);
1867 fiz1 = _mm256_add_ps(fiz1,tz);
1869 fjx1 = _mm256_add_ps(fjx1,tx);
1870 fjy1 = _mm256_add_ps(fjy1,ty);
1871 fjz1 = _mm256_add_ps(fjz1,tz);
1873 /**************************
1874 * CALCULATE INTERACTIONS *
1875 **************************/
1877 r12 = _mm256_mul_ps(rsq12,rinv12);
1879 /* Calculate table index by multiplying r with table scale and truncate to integer */
1880 rt = _mm256_mul_ps(r12,vftabscale);
1881 vfitab = _mm256_cvttps_epi32(rt);
1882 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1883 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1884 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1885 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1886 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1887 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1889 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1890 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1891 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1892 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1893 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1894 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1895 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1896 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1897 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1898 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1899 Heps = _mm256_mul_ps(vfeps,H);
1900 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1901 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1902 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq12,FF),_mm256_mul_ps(vftabscale,rinv12)));
1906 /* Calculate temporary vectorial force */
1907 tx = _mm256_mul_ps(fscal,dx12);
1908 ty = _mm256_mul_ps(fscal,dy12);
1909 tz = _mm256_mul_ps(fscal,dz12);
1911 /* Update vectorial force */
1912 fix1 = _mm256_add_ps(fix1,tx);
1913 fiy1 = _mm256_add_ps(fiy1,ty);
1914 fiz1 = _mm256_add_ps(fiz1,tz);
1916 fjx2 = _mm256_add_ps(fjx2,tx);
1917 fjy2 = _mm256_add_ps(fjy2,ty);
1918 fjz2 = _mm256_add_ps(fjz2,tz);
1920 /**************************
1921 * CALCULATE INTERACTIONS *
1922 **************************/
1924 r13 = _mm256_mul_ps(rsq13,rinv13);
1926 /* Calculate table index by multiplying r with table scale and truncate to integer */
1927 rt = _mm256_mul_ps(r13,vftabscale);
1928 vfitab = _mm256_cvttps_epi32(rt);
1929 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1930 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1931 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1932 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1933 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1934 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1936 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1937 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1938 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1939 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1940 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1941 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1942 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1943 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1944 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1945 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1946 Heps = _mm256_mul_ps(vfeps,H);
1947 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1948 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1949 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq13,FF),_mm256_mul_ps(vftabscale,rinv13)));
1953 /* Calculate temporary vectorial force */
1954 tx = _mm256_mul_ps(fscal,dx13);
1955 ty = _mm256_mul_ps(fscal,dy13);
1956 tz = _mm256_mul_ps(fscal,dz13);
1958 /* Update vectorial force */
1959 fix1 = _mm256_add_ps(fix1,tx);
1960 fiy1 = _mm256_add_ps(fiy1,ty);
1961 fiz1 = _mm256_add_ps(fiz1,tz);
1963 fjx3 = _mm256_add_ps(fjx3,tx);
1964 fjy3 = _mm256_add_ps(fjy3,ty);
1965 fjz3 = _mm256_add_ps(fjz3,tz);
1967 /**************************
1968 * CALCULATE INTERACTIONS *
1969 **************************/
1971 r21 = _mm256_mul_ps(rsq21,rinv21);
1973 /* Calculate table index by multiplying r with table scale and truncate to integer */
1974 rt = _mm256_mul_ps(r21,vftabscale);
1975 vfitab = _mm256_cvttps_epi32(rt);
1976 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1977 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1978 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1979 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1980 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
1981 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
1983 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1984 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1985 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1986 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1987 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1988 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1989 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1990 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1991 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1992 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1993 Heps = _mm256_mul_ps(vfeps,H);
1994 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1995 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1996 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq21,FF),_mm256_mul_ps(vftabscale,rinv21)));
2000 /* Calculate temporary vectorial force */
2001 tx = _mm256_mul_ps(fscal,dx21);
2002 ty = _mm256_mul_ps(fscal,dy21);
2003 tz = _mm256_mul_ps(fscal,dz21);
2005 /* Update vectorial force */
2006 fix2 = _mm256_add_ps(fix2,tx);
2007 fiy2 = _mm256_add_ps(fiy2,ty);
2008 fiz2 = _mm256_add_ps(fiz2,tz);
2010 fjx1 = _mm256_add_ps(fjx1,tx);
2011 fjy1 = _mm256_add_ps(fjy1,ty);
2012 fjz1 = _mm256_add_ps(fjz1,tz);
2014 /**************************
2015 * CALCULATE INTERACTIONS *
2016 **************************/
2018 r22 = _mm256_mul_ps(rsq22,rinv22);
2020 /* Calculate table index by multiplying r with table scale and truncate to integer */
2021 rt = _mm256_mul_ps(r22,vftabscale);
2022 vfitab = _mm256_cvttps_epi32(rt);
2023 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2024 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2025 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2026 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2027 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
2028 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
2030 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2031 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2032 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2033 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2034 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2035 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2036 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2037 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2038 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2039 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2040 Heps = _mm256_mul_ps(vfeps,H);
2041 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2042 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2043 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq22,FF),_mm256_mul_ps(vftabscale,rinv22)));
2047 /* Calculate temporary vectorial force */
2048 tx = _mm256_mul_ps(fscal,dx22);
2049 ty = _mm256_mul_ps(fscal,dy22);
2050 tz = _mm256_mul_ps(fscal,dz22);
2052 /* Update vectorial force */
2053 fix2 = _mm256_add_ps(fix2,tx);
2054 fiy2 = _mm256_add_ps(fiy2,ty);
2055 fiz2 = _mm256_add_ps(fiz2,tz);
2057 fjx2 = _mm256_add_ps(fjx2,tx);
2058 fjy2 = _mm256_add_ps(fjy2,ty);
2059 fjz2 = _mm256_add_ps(fjz2,tz);
2061 /**************************
2062 * CALCULATE INTERACTIONS *
2063 **************************/
2065 r23 = _mm256_mul_ps(rsq23,rinv23);
2067 /* Calculate table index by multiplying r with table scale and truncate to integer */
2068 rt = _mm256_mul_ps(r23,vftabscale);
2069 vfitab = _mm256_cvttps_epi32(rt);
2070 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2071 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2072 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2073 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2074 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
2075 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
2077 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2078 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2079 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2080 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2081 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2082 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2083 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2084 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2085 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2086 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2087 Heps = _mm256_mul_ps(vfeps,H);
2088 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2089 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2090 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq23,FF),_mm256_mul_ps(vftabscale,rinv23)));
2094 /* Calculate temporary vectorial force */
2095 tx = _mm256_mul_ps(fscal,dx23);
2096 ty = _mm256_mul_ps(fscal,dy23);
2097 tz = _mm256_mul_ps(fscal,dz23);
2099 /* Update vectorial force */
2100 fix2 = _mm256_add_ps(fix2,tx);
2101 fiy2 = _mm256_add_ps(fiy2,ty);
2102 fiz2 = _mm256_add_ps(fiz2,tz);
2104 fjx3 = _mm256_add_ps(fjx3,tx);
2105 fjy3 = _mm256_add_ps(fjy3,ty);
2106 fjz3 = _mm256_add_ps(fjz3,tz);
2108 /**************************
2109 * CALCULATE INTERACTIONS *
2110 **************************/
2112 r31 = _mm256_mul_ps(rsq31,rinv31);
2114 /* Calculate table index by multiplying r with table scale and truncate to integer */
2115 rt = _mm256_mul_ps(r31,vftabscale);
2116 vfitab = _mm256_cvttps_epi32(rt);
2117 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2118 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2119 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2120 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2121 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
2122 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
2124 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2125 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2126 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2127 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2128 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2129 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2130 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2131 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2132 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2133 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2134 Heps = _mm256_mul_ps(vfeps,H);
2135 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2136 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2137 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq31,FF),_mm256_mul_ps(vftabscale,rinv31)));
2141 /* Calculate temporary vectorial force */
2142 tx = _mm256_mul_ps(fscal,dx31);
2143 ty = _mm256_mul_ps(fscal,dy31);
2144 tz = _mm256_mul_ps(fscal,dz31);
2146 /* Update vectorial force */
2147 fix3 = _mm256_add_ps(fix3,tx);
2148 fiy3 = _mm256_add_ps(fiy3,ty);
2149 fiz3 = _mm256_add_ps(fiz3,tz);
2151 fjx1 = _mm256_add_ps(fjx1,tx);
2152 fjy1 = _mm256_add_ps(fjy1,ty);
2153 fjz1 = _mm256_add_ps(fjz1,tz);
2155 /**************************
2156 * CALCULATE INTERACTIONS *
2157 **************************/
2159 r32 = _mm256_mul_ps(rsq32,rinv32);
2161 /* Calculate table index by multiplying r with table scale and truncate to integer */
2162 rt = _mm256_mul_ps(r32,vftabscale);
2163 vfitab = _mm256_cvttps_epi32(rt);
2164 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2165 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2166 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2167 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2168 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
2169 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
2171 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2172 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2173 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2174 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2175 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2176 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2177 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2178 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2179 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2180 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2181 Heps = _mm256_mul_ps(vfeps,H);
2182 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2183 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2184 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq32,FF),_mm256_mul_ps(vftabscale,rinv32)));
2188 /* Calculate temporary vectorial force */
2189 tx = _mm256_mul_ps(fscal,dx32);
2190 ty = _mm256_mul_ps(fscal,dy32);
2191 tz = _mm256_mul_ps(fscal,dz32);
2193 /* Update vectorial force */
2194 fix3 = _mm256_add_ps(fix3,tx);
2195 fiy3 = _mm256_add_ps(fiy3,ty);
2196 fiz3 = _mm256_add_ps(fiz3,tz);
2198 fjx2 = _mm256_add_ps(fjx2,tx);
2199 fjy2 = _mm256_add_ps(fjy2,ty);
2200 fjz2 = _mm256_add_ps(fjz2,tz);
2202 /**************************
2203 * CALCULATE INTERACTIONS *
2204 **************************/
2206 r33 = _mm256_mul_ps(rsq33,rinv33);
2208 /* Calculate table index by multiplying r with table scale and truncate to integer */
2209 rt = _mm256_mul_ps(r33,vftabscale);
2210 vfitab = _mm256_cvttps_epi32(rt);
2211 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2212 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2213 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2214 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2215 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
2216 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
2218 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2219 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2220 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2221 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2222 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2223 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2224 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2225 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2226 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2227 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2228 Heps = _mm256_mul_ps(vfeps,H);
2229 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2230 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2231 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq33,FF),_mm256_mul_ps(vftabscale,rinv33)));
2235 /* Calculate temporary vectorial force */
2236 tx = _mm256_mul_ps(fscal,dx33);
2237 ty = _mm256_mul_ps(fscal,dy33);
2238 tz = _mm256_mul_ps(fscal,dz33);
2240 /* Update vectorial force */
2241 fix3 = _mm256_add_ps(fix3,tx);
2242 fiy3 = _mm256_add_ps(fiy3,ty);
2243 fiz3 = _mm256_add_ps(fiz3,tz);
2245 fjx3 = _mm256_add_ps(fjx3,tx);
2246 fjy3 = _mm256_add_ps(fjy3,ty);
2247 fjz3 = _mm256_add_ps(fjz3,tz);
2249 fjptrA = f+j_coord_offsetA;
2250 fjptrB = f+j_coord_offsetB;
2251 fjptrC = f+j_coord_offsetC;
2252 fjptrD = f+j_coord_offsetD;
2253 fjptrE = f+j_coord_offsetE;
2254 fjptrF = f+j_coord_offsetF;
2255 fjptrG = f+j_coord_offsetG;
2256 fjptrH = f+j_coord_offsetH;
2258 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
2259 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2260 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2262 /* Inner loop uses 381 flops */
2265 if(jidx<j_index_end)
2268 /* Get j neighbor index, and coordinate index */
2269 jnrlistA = jjnr[jidx];
2270 jnrlistB = jjnr[jidx+1];
2271 jnrlistC = jjnr[jidx+2];
2272 jnrlistD = jjnr[jidx+3];
2273 jnrlistE = jjnr[jidx+4];
2274 jnrlistF = jjnr[jidx+5];
2275 jnrlistG = jjnr[jidx+6];
2276 jnrlistH = jjnr[jidx+7];
2277 /* Sign of each element will be negative for non-real atoms.
2278 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2279 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
2281 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
2282 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
2284 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
2285 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
2286 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
2287 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
2288 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
2289 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
2290 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
2291 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
2292 j_coord_offsetA = DIM*jnrA;
2293 j_coord_offsetB = DIM*jnrB;
2294 j_coord_offsetC = DIM*jnrC;
2295 j_coord_offsetD = DIM*jnrD;
2296 j_coord_offsetE = DIM*jnrE;
2297 j_coord_offsetF = DIM*jnrF;
2298 j_coord_offsetG = DIM*jnrG;
2299 j_coord_offsetH = DIM*jnrH;
2301 /* load j atom coordinates */
2302 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
2303 x+j_coord_offsetC,x+j_coord_offsetD,
2304 x+j_coord_offsetE,x+j_coord_offsetF,
2305 x+j_coord_offsetG,x+j_coord_offsetH,
2306 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2307 &jy2,&jz2,&jx3,&jy3,&jz3);
2309 /* Calculate displacement vector */
2310 dx00 = _mm256_sub_ps(ix0,jx0);
2311 dy00 = _mm256_sub_ps(iy0,jy0);
2312 dz00 = _mm256_sub_ps(iz0,jz0);
2313 dx11 = _mm256_sub_ps(ix1,jx1);
2314 dy11 = _mm256_sub_ps(iy1,jy1);
2315 dz11 = _mm256_sub_ps(iz1,jz1);
2316 dx12 = _mm256_sub_ps(ix1,jx2);
2317 dy12 = _mm256_sub_ps(iy1,jy2);
2318 dz12 = _mm256_sub_ps(iz1,jz2);
2319 dx13 = _mm256_sub_ps(ix1,jx3);
2320 dy13 = _mm256_sub_ps(iy1,jy3);
2321 dz13 = _mm256_sub_ps(iz1,jz3);
2322 dx21 = _mm256_sub_ps(ix2,jx1);
2323 dy21 = _mm256_sub_ps(iy2,jy1);
2324 dz21 = _mm256_sub_ps(iz2,jz1);
2325 dx22 = _mm256_sub_ps(ix2,jx2);
2326 dy22 = _mm256_sub_ps(iy2,jy2);
2327 dz22 = _mm256_sub_ps(iz2,jz2);
2328 dx23 = _mm256_sub_ps(ix2,jx3);
2329 dy23 = _mm256_sub_ps(iy2,jy3);
2330 dz23 = _mm256_sub_ps(iz2,jz3);
2331 dx31 = _mm256_sub_ps(ix3,jx1);
2332 dy31 = _mm256_sub_ps(iy3,jy1);
2333 dz31 = _mm256_sub_ps(iz3,jz1);
2334 dx32 = _mm256_sub_ps(ix3,jx2);
2335 dy32 = _mm256_sub_ps(iy3,jy2);
2336 dz32 = _mm256_sub_ps(iz3,jz2);
2337 dx33 = _mm256_sub_ps(ix3,jx3);
2338 dy33 = _mm256_sub_ps(iy3,jy3);
2339 dz33 = _mm256_sub_ps(iz3,jz3);
2341 /* Calculate squared distance and things based on it */
2342 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
2343 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
2344 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
2345 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
2346 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
2347 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
2348 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
2349 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
2350 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
2351 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
2353 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
2354 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
2355 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
2356 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
2357 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
2358 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
2359 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
2360 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
2361 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
2363 rinvsq00 = gmx_mm256_inv_ps(rsq00);
2365 fjx0 = _mm256_setzero_ps();
2366 fjy0 = _mm256_setzero_ps();
2367 fjz0 = _mm256_setzero_ps();
2368 fjx1 = _mm256_setzero_ps();
2369 fjy1 = _mm256_setzero_ps();
2370 fjz1 = _mm256_setzero_ps();
2371 fjx2 = _mm256_setzero_ps();
2372 fjy2 = _mm256_setzero_ps();
2373 fjz2 = _mm256_setzero_ps();
2374 fjx3 = _mm256_setzero_ps();
2375 fjy3 = _mm256_setzero_ps();
2376 fjz3 = _mm256_setzero_ps();
2378 /**************************
2379 * CALCULATE INTERACTIONS *
2380 **************************/
2382 /* LENNARD-JONES DISPERSION/REPULSION */
2384 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
2385 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
2389 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2391 /* Calculate temporary vectorial force */
2392 tx = _mm256_mul_ps(fscal,dx00);
2393 ty = _mm256_mul_ps(fscal,dy00);
2394 tz = _mm256_mul_ps(fscal,dz00);
2396 /* Update vectorial force */
2397 fix0 = _mm256_add_ps(fix0,tx);
2398 fiy0 = _mm256_add_ps(fiy0,ty);
2399 fiz0 = _mm256_add_ps(fiz0,tz);
2401 fjx0 = _mm256_add_ps(fjx0,tx);
2402 fjy0 = _mm256_add_ps(fjy0,ty);
2403 fjz0 = _mm256_add_ps(fjz0,tz);
2405 /**************************
2406 * CALCULATE INTERACTIONS *
2407 **************************/
2409 r11 = _mm256_mul_ps(rsq11,rinv11);
2410 r11 = _mm256_andnot_ps(dummy_mask,r11);
2412 /* Calculate table index by multiplying r with table scale and truncate to integer */
2413 rt = _mm256_mul_ps(r11,vftabscale);
2414 vfitab = _mm256_cvttps_epi32(rt);
2415 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2416 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2417 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2418 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2419 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
2420 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
2422 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2423 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2424 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2425 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2426 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2427 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2428 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2429 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2430 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2431 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2432 Heps = _mm256_mul_ps(vfeps,H);
2433 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2434 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2435 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq11,FF),_mm256_mul_ps(vftabscale,rinv11)));
2439 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2441 /* Calculate temporary vectorial force */
2442 tx = _mm256_mul_ps(fscal,dx11);
2443 ty = _mm256_mul_ps(fscal,dy11);
2444 tz = _mm256_mul_ps(fscal,dz11);
2446 /* Update vectorial force */
2447 fix1 = _mm256_add_ps(fix1,tx);
2448 fiy1 = _mm256_add_ps(fiy1,ty);
2449 fiz1 = _mm256_add_ps(fiz1,tz);
2451 fjx1 = _mm256_add_ps(fjx1,tx);
2452 fjy1 = _mm256_add_ps(fjy1,ty);
2453 fjz1 = _mm256_add_ps(fjz1,tz);
2455 /**************************
2456 * CALCULATE INTERACTIONS *
2457 **************************/
2459 r12 = _mm256_mul_ps(rsq12,rinv12);
2460 r12 = _mm256_andnot_ps(dummy_mask,r12);
2462 /* Calculate table index by multiplying r with table scale and truncate to integer */
2463 rt = _mm256_mul_ps(r12,vftabscale);
2464 vfitab = _mm256_cvttps_epi32(rt);
2465 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2466 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2467 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2468 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2469 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
2470 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
2472 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2473 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2474 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2475 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2476 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2477 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2478 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2479 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2480 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2481 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2482 Heps = _mm256_mul_ps(vfeps,H);
2483 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2484 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2485 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq12,FF),_mm256_mul_ps(vftabscale,rinv12)));
2489 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2491 /* Calculate temporary vectorial force */
2492 tx = _mm256_mul_ps(fscal,dx12);
2493 ty = _mm256_mul_ps(fscal,dy12);
2494 tz = _mm256_mul_ps(fscal,dz12);
2496 /* Update vectorial force */
2497 fix1 = _mm256_add_ps(fix1,tx);
2498 fiy1 = _mm256_add_ps(fiy1,ty);
2499 fiz1 = _mm256_add_ps(fiz1,tz);
2501 fjx2 = _mm256_add_ps(fjx2,tx);
2502 fjy2 = _mm256_add_ps(fjy2,ty);
2503 fjz2 = _mm256_add_ps(fjz2,tz);
2505 /**************************
2506 * CALCULATE INTERACTIONS *
2507 **************************/
2509 r13 = _mm256_mul_ps(rsq13,rinv13);
2510 r13 = _mm256_andnot_ps(dummy_mask,r13);
2512 /* Calculate table index by multiplying r with table scale and truncate to integer */
2513 rt = _mm256_mul_ps(r13,vftabscale);
2514 vfitab = _mm256_cvttps_epi32(rt);
2515 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2516 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2517 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2518 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2519 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
2520 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
2522 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2523 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2524 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2525 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2526 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2527 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2528 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2529 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2530 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2531 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2532 Heps = _mm256_mul_ps(vfeps,H);
2533 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2534 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2535 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq13,FF),_mm256_mul_ps(vftabscale,rinv13)));
2539 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2541 /* Calculate temporary vectorial force */
2542 tx = _mm256_mul_ps(fscal,dx13);
2543 ty = _mm256_mul_ps(fscal,dy13);
2544 tz = _mm256_mul_ps(fscal,dz13);
2546 /* Update vectorial force */
2547 fix1 = _mm256_add_ps(fix1,tx);
2548 fiy1 = _mm256_add_ps(fiy1,ty);
2549 fiz1 = _mm256_add_ps(fiz1,tz);
2551 fjx3 = _mm256_add_ps(fjx3,tx);
2552 fjy3 = _mm256_add_ps(fjy3,ty);
2553 fjz3 = _mm256_add_ps(fjz3,tz);
2555 /**************************
2556 * CALCULATE INTERACTIONS *
2557 **************************/
2559 r21 = _mm256_mul_ps(rsq21,rinv21);
2560 r21 = _mm256_andnot_ps(dummy_mask,r21);
2562 /* Calculate table index by multiplying r with table scale and truncate to integer */
2563 rt = _mm256_mul_ps(r21,vftabscale);
2564 vfitab = _mm256_cvttps_epi32(rt);
2565 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2566 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2567 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2568 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2569 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
2570 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
2572 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2573 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2574 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2575 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2576 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2577 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2578 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2579 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2580 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2581 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2582 Heps = _mm256_mul_ps(vfeps,H);
2583 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2584 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2585 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq21,FF),_mm256_mul_ps(vftabscale,rinv21)));
2589 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2591 /* Calculate temporary vectorial force */
2592 tx = _mm256_mul_ps(fscal,dx21);
2593 ty = _mm256_mul_ps(fscal,dy21);
2594 tz = _mm256_mul_ps(fscal,dz21);
2596 /* Update vectorial force */
2597 fix2 = _mm256_add_ps(fix2,tx);
2598 fiy2 = _mm256_add_ps(fiy2,ty);
2599 fiz2 = _mm256_add_ps(fiz2,tz);
2601 fjx1 = _mm256_add_ps(fjx1,tx);
2602 fjy1 = _mm256_add_ps(fjy1,ty);
2603 fjz1 = _mm256_add_ps(fjz1,tz);
2605 /**************************
2606 * CALCULATE INTERACTIONS *
2607 **************************/
2609 r22 = _mm256_mul_ps(rsq22,rinv22);
2610 r22 = _mm256_andnot_ps(dummy_mask,r22);
2612 /* Calculate table index by multiplying r with table scale and truncate to integer */
2613 rt = _mm256_mul_ps(r22,vftabscale);
2614 vfitab = _mm256_cvttps_epi32(rt);
2615 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2616 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2617 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2618 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2619 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
2620 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
2622 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2623 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2624 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2625 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2626 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2627 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2628 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2629 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2630 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2631 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2632 Heps = _mm256_mul_ps(vfeps,H);
2633 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2634 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2635 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq22,FF),_mm256_mul_ps(vftabscale,rinv22)));
2639 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2641 /* Calculate temporary vectorial force */
2642 tx = _mm256_mul_ps(fscal,dx22);
2643 ty = _mm256_mul_ps(fscal,dy22);
2644 tz = _mm256_mul_ps(fscal,dz22);
2646 /* Update vectorial force */
2647 fix2 = _mm256_add_ps(fix2,tx);
2648 fiy2 = _mm256_add_ps(fiy2,ty);
2649 fiz2 = _mm256_add_ps(fiz2,tz);
2651 fjx2 = _mm256_add_ps(fjx2,tx);
2652 fjy2 = _mm256_add_ps(fjy2,ty);
2653 fjz2 = _mm256_add_ps(fjz2,tz);
2655 /**************************
2656 * CALCULATE INTERACTIONS *
2657 **************************/
2659 r23 = _mm256_mul_ps(rsq23,rinv23);
2660 r23 = _mm256_andnot_ps(dummy_mask,r23);
2662 /* Calculate table index by multiplying r with table scale and truncate to integer */
2663 rt = _mm256_mul_ps(r23,vftabscale);
2664 vfitab = _mm256_cvttps_epi32(rt);
2665 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2666 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2667 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2668 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2669 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
2670 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
2672 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2673 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2674 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2675 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2676 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2677 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2678 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2679 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2680 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2681 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2682 Heps = _mm256_mul_ps(vfeps,H);
2683 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2684 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2685 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq23,FF),_mm256_mul_ps(vftabscale,rinv23)));
2689 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2691 /* Calculate temporary vectorial force */
2692 tx = _mm256_mul_ps(fscal,dx23);
2693 ty = _mm256_mul_ps(fscal,dy23);
2694 tz = _mm256_mul_ps(fscal,dz23);
2696 /* Update vectorial force */
2697 fix2 = _mm256_add_ps(fix2,tx);
2698 fiy2 = _mm256_add_ps(fiy2,ty);
2699 fiz2 = _mm256_add_ps(fiz2,tz);
2701 fjx3 = _mm256_add_ps(fjx3,tx);
2702 fjy3 = _mm256_add_ps(fjy3,ty);
2703 fjz3 = _mm256_add_ps(fjz3,tz);
2705 /**************************
2706 * CALCULATE INTERACTIONS *
2707 **************************/
2709 r31 = _mm256_mul_ps(rsq31,rinv31);
2710 r31 = _mm256_andnot_ps(dummy_mask,r31);
2712 /* Calculate table index by multiplying r with table scale and truncate to integer */
2713 rt = _mm256_mul_ps(r31,vftabscale);
2714 vfitab = _mm256_cvttps_epi32(rt);
2715 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2716 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2717 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2718 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2719 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
2720 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
2722 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2723 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2724 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2725 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2726 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2727 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2728 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2729 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2730 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2731 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2732 Heps = _mm256_mul_ps(vfeps,H);
2733 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2734 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2735 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq31,FF),_mm256_mul_ps(vftabscale,rinv31)));
2739 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2741 /* Calculate temporary vectorial force */
2742 tx = _mm256_mul_ps(fscal,dx31);
2743 ty = _mm256_mul_ps(fscal,dy31);
2744 tz = _mm256_mul_ps(fscal,dz31);
2746 /* Update vectorial force */
2747 fix3 = _mm256_add_ps(fix3,tx);
2748 fiy3 = _mm256_add_ps(fiy3,ty);
2749 fiz3 = _mm256_add_ps(fiz3,tz);
2751 fjx1 = _mm256_add_ps(fjx1,tx);
2752 fjy1 = _mm256_add_ps(fjy1,ty);
2753 fjz1 = _mm256_add_ps(fjz1,tz);
2755 /**************************
2756 * CALCULATE INTERACTIONS *
2757 **************************/
2759 r32 = _mm256_mul_ps(rsq32,rinv32);
2760 r32 = _mm256_andnot_ps(dummy_mask,r32);
2762 /* Calculate table index by multiplying r with table scale and truncate to integer */
2763 rt = _mm256_mul_ps(r32,vftabscale);
2764 vfitab = _mm256_cvttps_epi32(rt);
2765 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2766 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2767 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2768 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2769 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
2770 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
2772 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2773 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2774 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2775 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2776 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2777 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2778 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2779 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2780 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2781 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2782 Heps = _mm256_mul_ps(vfeps,H);
2783 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2784 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2785 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq32,FF),_mm256_mul_ps(vftabscale,rinv32)));
2789 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2791 /* Calculate temporary vectorial force */
2792 tx = _mm256_mul_ps(fscal,dx32);
2793 ty = _mm256_mul_ps(fscal,dy32);
2794 tz = _mm256_mul_ps(fscal,dz32);
2796 /* Update vectorial force */
2797 fix3 = _mm256_add_ps(fix3,tx);
2798 fiy3 = _mm256_add_ps(fiy3,ty);
2799 fiz3 = _mm256_add_ps(fiz3,tz);
2801 fjx2 = _mm256_add_ps(fjx2,tx);
2802 fjy2 = _mm256_add_ps(fjy2,ty);
2803 fjz2 = _mm256_add_ps(fjz2,tz);
2805 /**************************
2806 * CALCULATE INTERACTIONS *
2807 **************************/
2809 r33 = _mm256_mul_ps(rsq33,rinv33);
2810 r33 = _mm256_andnot_ps(dummy_mask,r33);
2812 /* Calculate table index by multiplying r with table scale and truncate to integer */
2813 rt = _mm256_mul_ps(r33,vftabscale);
2814 vfitab = _mm256_cvttps_epi32(rt);
2815 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
2816 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
2817 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
2818 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
2819 vfitab_lo = _mm_slli_epi32(vfitab_lo,2);
2820 vfitab_hi = _mm_slli_epi32(vfitab_hi,2);
2822 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2823 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
2824 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
2825 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
2826 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
2827 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
2828 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
2829 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
2830 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
2831 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
2832 Heps = _mm256_mul_ps(vfeps,H);
2833 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
2834 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
2835 felec = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_mul_ps(qq33,FF),_mm256_mul_ps(vftabscale,rinv33)));
2839 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2841 /* Calculate temporary vectorial force */
2842 tx = _mm256_mul_ps(fscal,dx33);
2843 ty = _mm256_mul_ps(fscal,dy33);
2844 tz = _mm256_mul_ps(fscal,dz33);
2846 /* Update vectorial force */
2847 fix3 = _mm256_add_ps(fix3,tx);
2848 fiy3 = _mm256_add_ps(fiy3,ty);
2849 fiz3 = _mm256_add_ps(fiz3,tz);
2851 fjx3 = _mm256_add_ps(fjx3,tx);
2852 fjy3 = _mm256_add_ps(fjy3,ty);
2853 fjz3 = _mm256_add_ps(fjz3,tz);
2855 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2856 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2857 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2858 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2859 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
2860 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
2861 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
2862 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
2864 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
2865 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2866 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2868 /* Inner loop uses 390 flops */
2871 /* End of innermost loop */
2873 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2874 f+i_coord_offset,fshift+i_shift_offset);
2876 /* Increment number of inner iterations */
2877 inneriter += j_index_end - j_index_start;
2879 /* Outer loop uses 24 flops */
2882 /* Increment number of outer iterations */
2885 /* Update outer/inner flops */
2887 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*390);