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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_ElecCoul_VdwCSTab_GeomW4W4_VF_avx_256_single
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_VdwCSTab_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_vdw->data;
147 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->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 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
301 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
302 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
303 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
304 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
305 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
306 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
307 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
308 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
309 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
311 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
312 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
313 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
314 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
315 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
316 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
317 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
318 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
319 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
321 fjx0 = _mm256_setzero_ps();
322 fjy0 = _mm256_setzero_ps();
323 fjz0 = _mm256_setzero_ps();
324 fjx1 = _mm256_setzero_ps();
325 fjy1 = _mm256_setzero_ps();
326 fjz1 = _mm256_setzero_ps();
327 fjx2 = _mm256_setzero_ps();
328 fjy2 = _mm256_setzero_ps();
329 fjz2 = _mm256_setzero_ps();
330 fjx3 = _mm256_setzero_ps();
331 fjy3 = _mm256_setzero_ps();
332 fjz3 = _mm256_setzero_ps();
334 /**************************
335 * CALCULATE INTERACTIONS *
336 **************************/
338 r00 = _mm256_mul_ps(rsq00,rinv00);
340 /* Calculate table index by multiplying r with table scale and truncate to integer */
341 rt = _mm256_mul_ps(r00,vftabscale);
342 vfitab = _mm256_cvttps_epi32(rt);
343 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
344 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
345 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
346 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
347 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
348 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
350 /* CUBIC SPLINE TABLE DISPERSION */
351 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
352 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
353 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
354 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
355 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
356 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
357 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
358 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
359 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
360 Heps = _mm256_mul_ps(vfeps,H);
361 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
362 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
363 vvdw6 = _mm256_mul_ps(c6_00,VV);
364 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
365 fvdw6 = _mm256_mul_ps(c6_00,FF);
367 /* CUBIC SPLINE TABLE REPULSION */
368 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
369 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
370 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
371 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
372 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
373 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
374 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
375 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
376 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
377 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
378 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
379 Heps = _mm256_mul_ps(vfeps,H);
380 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
381 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
382 vvdw12 = _mm256_mul_ps(c12_00,VV);
383 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
384 fvdw12 = _mm256_mul_ps(c12_00,FF);
385 vvdw = _mm256_add_ps(vvdw12,vvdw6);
386 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
388 /* Update potential sum for this i atom from the interaction with this j atom. */
389 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
393 /* Calculate temporary vectorial force */
394 tx = _mm256_mul_ps(fscal,dx00);
395 ty = _mm256_mul_ps(fscal,dy00);
396 tz = _mm256_mul_ps(fscal,dz00);
398 /* Update vectorial force */
399 fix0 = _mm256_add_ps(fix0,tx);
400 fiy0 = _mm256_add_ps(fiy0,ty);
401 fiz0 = _mm256_add_ps(fiz0,tz);
403 fjx0 = _mm256_add_ps(fjx0,tx);
404 fjy0 = _mm256_add_ps(fjy0,ty);
405 fjz0 = _mm256_add_ps(fjz0,tz);
407 /**************************
408 * CALCULATE INTERACTIONS *
409 **************************/
411 /* COULOMB ELECTROSTATICS */
412 velec = _mm256_mul_ps(qq11,rinv11);
413 felec = _mm256_mul_ps(velec,rinvsq11);
415 /* Update potential sum for this i atom from the interaction with this j atom. */
416 velecsum = _mm256_add_ps(velecsum,velec);
420 /* Calculate temporary vectorial force */
421 tx = _mm256_mul_ps(fscal,dx11);
422 ty = _mm256_mul_ps(fscal,dy11);
423 tz = _mm256_mul_ps(fscal,dz11);
425 /* Update vectorial force */
426 fix1 = _mm256_add_ps(fix1,tx);
427 fiy1 = _mm256_add_ps(fiy1,ty);
428 fiz1 = _mm256_add_ps(fiz1,tz);
430 fjx1 = _mm256_add_ps(fjx1,tx);
431 fjy1 = _mm256_add_ps(fjy1,ty);
432 fjz1 = _mm256_add_ps(fjz1,tz);
434 /**************************
435 * CALCULATE INTERACTIONS *
436 **************************/
438 /* COULOMB ELECTROSTATICS */
439 velec = _mm256_mul_ps(qq12,rinv12);
440 felec = _mm256_mul_ps(velec,rinvsq12);
442 /* Update potential sum for this i atom from the interaction with this j atom. */
443 velecsum = _mm256_add_ps(velecsum,velec);
447 /* Calculate temporary vectorial force */
448 tx = _mm256_mul_ps(fscal,dx12);
449 ty = _mm256_mul_ps(fscal,dy12);
450 tz = _mm256_mul_ps(fscal,dz12);
452 /* Update vectorial force */
453 fix1 = _mm256_add_ps(fix1,tx);
454 fiy1 = _mm256_add_ps(fiy1,ty);
455 fiz1 = _mm256_add_ps(fiz1,tz);
457 fjx2 = _mm256_add_ps(fjx2,tx);
458 fjy2 = _mm256_add_ps(fjy2,ty);
459 fjz2 = _mm256_add_ps(fjz2,tz);
461 /**************************
462 * CALCULATE INTERACTIONS *
463 **************************/
465 /* COULOMB ELECTROSTATICS */
466 velec = _mm256_mul_ps(qq13,rinv13);
467 felec = _mm256_mul_ps(velec,rinvsq13);
469 /* Update potential sum for this i atom from the interaction with this j atom. */
470 velecsum = _mm256_add_ps(velecsum,velec);
474 /* Calculate temporary vectorial force */
475 tx = _mm256_mul_ps(fscal,dx13);
476 ty = _mm256_mul_ps(fscal,dy13);
477 tz = _mm256_mul_ps(fscal,dz13);
479 /* Update vectorial force */
480 fix1 = _mm256_add_ps(fix1,tx);
481 fiy1 = _mm256_add_ps(fiy1,ty);
482 fiz1 = _mm256_add_ps(fiz1,tz);
484 fjx3 = _mm256_add_ps(fjx3,tx);
485 fjy3 = _mm256_add_ps(fjy3,ty);
486 fjz3 = _mm256_add_ps(fjz3,tz);
488 /**************************
489 * CALCULATE INTERACTIONS *
490 **************************/
492 /* COULOMB ELECTROSTATICS */
493 velec = _mm256_mul_ps(qq21,rinv21);
494 felec = _mm256_mul_ps(velec,rinvsq21);
496 /* Update potential sum for this i atom from the interaction with this j atom. */
497 velecsum = _mm256_add_ps(velecsum,velec);
501 /* Calculate temporary vectorial force */
502 tx = _mm256_mul_ps(fscal,dx21);
503 ty = _mm256_mul_ps(fscal,dy21);
504 tz = _mm256_mul_ps(fscal,dz21);
506 /* Update vectorial force */
507 fix2 = _mm256_add_ps(fix2,tx);
508 fiy2 = _mm256_add_ps(fiy2,ty);
509 fiz2 = _mm256_add_ps(fiz2,tz);
511 fjx1 = _mm256_add_ps(fjx1,tx);
512 fjy1 = _mm256_add_ps(fjy1,ty);
513 fjz1 = _mm256_add_ps(fjz1,tz);
515 /**************************
516 * CALCULATE INTERACTIONS *
517 **************************/
519 /* COULOMB ELECTROSTATICS */
520 velec = _mm256_mul_ps(qq22,rinv22);
521 felec = _mm256_mul_ps(velec,rinvsq22);
523 /* Update potential sum for this i atom from the interaction with this j atom. */
524 velecsum = _mm256_add_ps(velecsum,velec);
528 /* Calculate temporary vectorial force */
529 tx = _mm256_mul_ps(fscal,dx22);
530 ty = _mm256_mul_ps(fscal,dy22);
531 tz = _mm256_mul_ps(fscal,dz22);
533 /* Update vectorial force */
534 fix2 = _mm256_add_ps(fix2,tx);
535 fiy2 = _mm256_add_ps(fiy2,ty);
536 fiz2 = _mm256_add_ps(fiz2,tz);
538 fjx2 = _mm256_add_ps(fjx2,tx);
539 fjy2 = _mm256_add_ps(fjy2,ty);
540 fjz2 = _mm256_add_ps(fjz2,tz);
542 /**************************
543 * CALCULATE INTERACTIONS *
544 **************************/
546 /* COULOMB ELECTROSTATICS */
547 velec = _mm256_mul_ps(qq23,rinv23);
548 felec = _mm256_mul_ps(velec,rinvsq23);
550 /* Update potential sum for this i atom from the interaction with this j atom. */
551 velecsum = _mm256_add_ps(velecsum,velec);
555 /* Calculate temporary vectorial force */
556 tx = _mm256_mul_ps(fscal,dx23);
557 ty = _mm256_mul_ps(fscal,dy23);
558 tz = _mm256_mul_ps(fscal,dz23);
560 /* Update vectorial force */
561 fix2 = _mm256_add_ps(fix2,tx);
562 fiy2 = _mm256_add_ps(fiy2,ty);
563 fiz2 = _mm256_add_ps(fiz2,tz);
565 fjx3 = _mm256_add_ps(fjx3,tx);
566 fjy3 = _mm256_add_ps(fjy3,ty);
567 fjz3 = _mm256_add_ps(fjz3,tz);
569 /**************************
570 * CALCULATE INTERACTIONS *
571 **************************/
573 /* COULOMB ELECTROSTATICS */
574 velec = _mm256_mul_ps(qq31,rinv31);
575 felec = _mm256_mul_ps(velec,rinvsq31);
577 /* Update potential sum for this i atom from the interaction with this j atom. */
578 velecsum = _mm256_add_ps(velecsum,velec);
582 /* Calculate temporary vectorial force */
583 tx = _mm256_mul_ps(fscal,dx31);
584 ty = _mm256_mul_ps(fscal,dy31);
585 tz = _mm256_mul_ps(fscal,dz31);
587 /* Update vectorial force */
588 fix3 = _mm256_add_ps(fix3,tx);
589 fiy3 = _mm256_add_ps(fiy3,ty);
590 fiz3 = _mm256_add_ps(fiz3,tz);
592 fjx1 = _mm256_add_ps(fjx1,tx);
593 fjy1 = _mm256_add_ps(fjy1,ty);
594 fjz1 = _mm256_add_ps(fjz1,tz);
596 /**************************
597 * CALCULATE INTERACTIONS *
598 **************************/
600 /* COULOMB ELECTROSTATICS */
601 velec = _mm256_mul_ps(qq32,rinv32);
602 felec = _mm256_mul_ps(velec,rinvsq32);
604 /* Update potential sum for this i atom from the interaction with this j atom. */
605 velecsum = _mm256_add_ps(velecsum,velec);
609 /* Calculate temporary vectorial force */
610 tx = _mm256_mul_ps(fscal,dx32);
611 ty = _mm256_mul_ps(fscal,dy32);
612 tz = _mm256_mul_ps(fscal,dz32);
614 /* Update vectorial force */
615 fix3 = _mm256_add_ps(fix3,tx);
616 fiy3 = _mm256_add_ps(fiy3,ty);
617 fiz3 = _mm256_add_ps(fiz3,tz);
619 fjx2 = _mm256_add_ps(fjx2,tx);
620 fjy2 = _mm256_add_ps(fjy2,ty);
621 fjz2 = _mm256_add_ps(fjz2,tz);
623 /**************************
624 * CALCULATE INTERACTIONS *
625 **************************/
627 /* COULOMB ELECTROSTATICS */
628 velec = _mm256_mul_ps(qq33,rinv33);
629 felec = _mm256_mul_ps(velec,rinvsq33);
631 /* Update potential sum for this i atom from the interaction with this j atom. */
632 velecsum = _mm256_add_ps(velecsum,velec);
636 /* Calculate temporary vectorial force */
637 tx = _mm256_mul_ps(fscal,dx33);
638 ty = _mm256_mul_ps(fscal,dy33);
639 tz = _mm256_mul_ps(fscal,dz33);
641 /* Update vectorial force */
642 fix3 = _mm256_add_ps(fix3,tx);
643 fiy3 = _mm256_add_ps(fiy3,ty);
644 fiz3 = _mm256_add_ps(fiz3,tz);
646 fjx3 = _mm256_add_ps(fjx3,tx);
647 fjy3 = _mm256_add_ps(fjy3,ty);
648 fjz3 = _mm256_add_ps(fjz3,tz);
650 fjptrA = f+j_coord_offsetA;
651 fjptrB = f+j_coord_offsetB;
652 fjptrC = f+j_coord_offsetC;
653 fjptrD = f+j_coord_offsetD;
654 fjptrE = f+j_coord_offsetE;
655 fjptrF = f+j_coord_offsetF;
656 fjptrG = f+j_coord_offsetG;
657 fjptrH = f+j_coord_offsetH;
659 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
660 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
661 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
663 /* Inner loop uses 302 flops */
669 /* Get j neighbor index, and coordinate index */
670 jnrlistA = jjnr[jidx];
671 jnrlistB = jjnr[jidx+1];
672 jnrlistC = jjnr[jidx+2];
673 jnrlistD = jjnr[jidx+3];
674 jnrlistE = jjnr[jidx+4];
675 jnrlistF = jjnr[jidx+5];
676 jnrlistG = jjnr[jidx+6];
677 jnrlistH = jjnr[jidx+7];
678 /* Sign of each element will be negative for non-real atoms.
679 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
680 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
682 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
683 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
685 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
686 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
687 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
688 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
689 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
690 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
691 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
692 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
693 j_coord_offsetA = DIM*jnrA;
694 j_coord_offsetB = DIM*jnrB;
695 j_coord_offsetC = DIM*jnrC;
696 j_coord_offsetD = DIM*jnrD;
697 j_coord_offsetE = DIM*jnrE;
698 j_coord_offsetF = DIM*jnrF;
699 j_coord_offsetG = DIM*jnrG;
700 j_coord_offsetH = DIM*jnrH;
702 /* load j atom coordinates */
703 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
704 x+j_coord_offsetC,x+j_coord_offsetD,
705 x+j_coord_offsetE,x+j_coord_offsetF,
706 x+j_coord_offsetG,x+j_coord_offsetH,
707 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
708 &jy2,&jz2,&jx3,&jy3,&jz3);
710 /* Calculate displacement vector */
711 dx00 = _mm256_sub_ps(ix0,jx0);
712 dy00 = _mm256_sub_ps(iy0,jy0);
713 dz00 = _mm256_sub_ps(iz0,jz0);
714 dx11 = _mm256_sub_ps(ix1,jx1);
715 dy11 = _mm256_sub_ps(iy1,jy1);
716 dz11 = _mm256_sub_ps(iz1,jz1);
717 dx12 = _mm256_sub_ps(ix1,jx2);
718 dy12 = _mm256_sub_ps(iy1,jy2);
719 dz12 = _mm256_sub_ps(iz1,jz2);
720 dx13 = _mm256_sub_ps(ix1,jx3);
721 dy13 = _mm256_sub_ps(iy1,jy3);
722 dz13 = _mm256_sub_ps(iz1,jz3);
723 dx21 = _mm256_sub_ps(ix2,jx1);
724 dy21 = _mm256_sub_ps(iy2,jy1);
725 dz21 = _mm256_sub_ps(iz2,jz1);
726 dx22 = _mm256_sub_ps(ix2,jx2);
727 dy22 = _mm256_sub_ps(iy2,jy2);
728 dz22 = _mm256_sub_ps(iz2,jz2);
729 dx23 = _mm256_sub_ps(ix2,jx3);
730 dy23 = _mm256_sub_ps(iy2,jy3);
731 dz23 = _mm256_sub_ps(iz2,jz3);
732 dx31 = _mm256_sub_ps(ix3,jx1);
733 dy31 = _mm256_sub_ps(iy3,jy1);
734 dz31 = _mm256_sub_ps(iz3,jz1);
735 dx32 = _mm256_sub_ps(ix3,jx2);
736 dy32 = _mm256_sub_ps(iy3,jy2);
737 dz32 = _mm256_sub_ps(iz3,jz2);
738 dx33 = _mm256_sub_ps(ix3,jx3);
739 dy33 = _mm256_sub_ps(iy3,jy3);
740 dz33 = _mm256_sub_ps(iz3,jz3);
742 /* Calculate squared distance and things based on it */
743 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
744 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
745 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
746 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
747 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
748 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
749 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
750 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
751 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
752 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
754 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
755 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
756 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
757 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
758 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
759 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
760 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
761 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
762 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
763 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
765 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
766 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
767 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
768 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
769 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
770 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
771 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
772 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
773 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
775 fjx0 = _mm256_setzero_ps();
776 fjy0 = _mm256_setzero_ps();
777 fjz0 = _mm256_setzero_ps();
778 fjx1 = _mm256_setzero_ps();
779 fjy1 = _mm256_setzero_ps();
780 fjz1 = _mm256_setzero_ps();
781 fjx2 = _mm256_setzero_ps();
782 fjy2 = _mm256_setzero_ps();
783 fjz2 = _mm256_setzero_ps();
784 fjx3 = _mm256_setzero_ps();
785 fjy3 = _mm256_setzero_ps();
786 fjz3 = _mm256_setzero_ps();
788 /**************************
789 * CALCULATE INTERACTIONS *
790 **************************/
792 r00 = _mm256_mul_ps(rsq00,rinv00);
793 r00 = _mm256_andnot_ps(dummy_mask,r00);
795 /* Calculate table index by multiplying r with table scale and truncate to integer */
796 rt = _mm256_mul_ps(r00,vftabscale);
797 vfitab = _mm256_cvttps_epi32(rt);
798 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
799 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
800 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
801 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
802 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
803 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
805 /* CUBIC SPLINE TABLE DISPERSION */
806 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
807 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
808 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
809 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
810 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
811 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
812 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
813 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
814 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
815 Heps = _mm256_mul_ps(vfeps,H);
816 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
817 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
818 vvdw6 = _mm256_mul_ps(c6_00,VV);
819 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
820 fvdw6 = _mm256_mul_ps(c6_00,FF);
822 /* CUBIC SPLINE TABLE REPULSION */
823 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
824 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
825 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
826 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
827 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
828 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
829 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
830 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
831 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
832 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
833 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
834 Heps = _mm256_mul_ps(vfeps,H);
835 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
836 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
837 vvdw12 = _mm256_mul_ps(c12_00,VV);
838 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
839 fvdw12 = _mm256_mul_ps(c12_00,FF);
840 vvdw = _mm256_add_ps(vvdw12,vvdw6);
841 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
843 /* Update potential sum for this i atom from the interaction with this j atom. */
844 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
845 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
849 fscal = _mm256_andnot_ps(dummy_mask,fscal);
851 /* Calculate temporary vectorial force */
852 tx = _mm256_mul_ps(fscal,dx00);
853 ty = _mm256_mul_ps(fscal,dy00);
854 tz = _mm256_mul_ps(fscal,dz00);
856 /* Update vectorial force */
857 fix0 = _mm256_add_ps(fix0,tx);
858 fiy0 = _mm256_add_ps(fiy0,ty);
859 fiz0 = _mm256_add_ps(fiz0,tz);
861 fjx0 = _mm256_add_ps(fjx0,tx);
862 fjy0 = _mm256_add_ps(fjy0,ty);
863 fjz0 = _mm256_add_ps(fjz0,tz);
865 /**************************
866 * CALCULATE INTERACTIONS *
867 **************************/
869 /* COULOMB ELECTROSTATICS */
870 velec = _mm256_mul_ps(qq11,rinv11);
871 felec = _mm256_mul_ps(velec,rinvsq11);
873 /* Update potential sum for this i atom from the interaction with this j atom. */
874 velec = _mm256_andnot_ps(dummy_mask,velec);
875 velecsum = _mm256_add_ps(velecsum,velec);
879 fscal = _mm256_andnot_ps(dummy_mask,fscal);
881 /* Calculate temporary vectorial force */
882 tx = _mm256_mul_ps(fscal,dx11);
883 ty = _mm256_mul_ps(fscal,dy11);
884 tz = _mm256_mul_ps(fscal,dz11);
886 /* Update vectorial force */
887 fix1 = _mm256_add_ps(fix1,tx);
888 fiy1 = _mm256_add_ps(fiy1,ty);
889 fiz1 = _mm256_add_ps(fiz1,tz);
891 fjx1 = _mm256_add_ps(fjx1,tx);
892 fjy1 = _mm256_add_ps(fjy1,ty);
893 fjz1 = _mm256_add_ps(fjz1,tz);
895 /**************************
896 * CALCULATE INTERACTIONS *
897 **************************/
899 /* COULOMB ELECTROSTATICS */
900 velec = _mm256_mul_ps(qq12,rinv12);
901 felec = _mm256_mul_ps(velec,rinvsq12);
903 /* Update potential sum for this i atom from the interaction with this j atom. */
904 velec = _mm256_andnot_ps(dummy_mask,velec);
905 velecsum = _mm256_add_ps(velecsum,velec);
909 fscal = _mm256_andnot_ps(dummy_mask,fscal);
911 /* Calculate temporary vectorial force */
912 tx = _mm256_mul_ps(fscal,dx12);
913 ty = _mm256_mul_ps(fscal,dy12);
914 tz = _mm256_mul_ps(fscal,dz12);
916 /* Update vectorial force */
917 fix1 = _mm256_add_ps(fix1,tx);
918 fiy1 = _mm256_add_ps(fiy1,ty);
919 fiz1 = _mm256_add_ps(fiz1,tz);
921 fjx2 = _mm256_add_ps(fjx2,tx);
922 fjy2 = _mm256_add_ps(fjy2,ty);
923 fjz2 = _mm256_add_ps(fjz2,tz);
925 /**************************
926 * CALCULATE INTERACTIONS *
927 **************************/
929 /* COULOMB ELECTROSTATICS */
930 velec = _mm256_mul_ps(qq13,rinv13);
931 felec = _mm256_mul_ps(velec,rinvsq13);
933 /* Update potential sum for this i atom from the interaction with this j atom. */
934 velec = _mm256_andnot_ps(dummy_mask,velec);
935 velecsum = _mm256_add_ps(velecsum,velec);
939 fscal = _mm256_andnot_ps(dummy_mask,fscal);
941 /* Calculate temporary vectorial force */
942 tx = _mm256_mul_ps(fscal,dx13);
943 ty = _mm256_mul_ps(fscal,dy13);
944 tz = _mm256_mul_ps(fscal,dz13);
946 /* Update vectorial force */
947 fix1 = _mm256_add_ps(fix1,tx);
948 fiy1 = _mm256_add_ps(fiy1,ty);
949 fiz1 = _mm256_add_ps(fiz1,tz);
951 fjx3 = _mm256_add_ps(fjx3,tx);
952 fjy3 = _mm256_add_ps(fjy3,ty);
953 fjz3 = _mm256_add_ps(fjz3,tz);
955 /**************************
956 * CALCULATE INTERACTIONS *
957 **************************/
959 /* COULOMB ELECTROSTATICS */
960 velec = _mm256_mul_ps(qq21,rinv21);
961 felec = _mm256_mul_ps(velec,rinvsq21);
963 /* Update potential sum for this i atom from the interaction with this j atom. */
964 velec = _mm256_andnot_ps(dummy_mask,velec);
965 velecsum = _mm256_add_ps(velecsum,velec);
969 fscal = _mm256_andnot_ps(dummy_mask,fscal);
971 /* Calculate temporary vectorial force */
972 tx = _mm256_mul_ps(fscal,dx21);
973 ty = _mm256_mul_ps(fscal,dy21);
974 tz = _mm256_mul_ps(fscal,dz21);
976 /* Update vectorial force */
977 fix2 = _mm256_add_ps(fix2,tx);
978 fiy2 = _mm256_add_ps(fiy2,ty);
979 fiz2 = _mm256_add_ps(fiz2,tz);
981 fjx1 = _mm256_add_ps(fjx1,tx);
982 fjy1 = _mm256_add_ps(fjy1,ty);
983 fjz1 = _mm256_add_ps(fjz1,tz);
985 /**************************
986 * CALCULATE INTERACTIONS *
987 **************************/
989 /* COULOMB ELECTROSTATICS */
990 velec = _mm256_mul_ps(qq22,rinv22);
991 felec = _mm256_mul_ps(velec,rinvsq22);
993 /* Update potential sum for this i atom from the interaction with this j atom. */
994 velec = _mm256_andnot_ps(dummy_mask,velec);
995 velecsum = _mm256_add_ps(velecsum,velec);
999 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1001 /* Calculate temporary vectorial force */
1002 tx = _mm256_mul_ps(fscal,dx22);
1003 ty = _mm256_mul_ps(fscal,dy22);
1004 tz = _mm256_mul_ps(fscal,dz22);
1006 /* Update vectorial force */
1007 fix2 = _mm256_add_ps(fix2,tx);
1008 fiy2 = _mm256_add_ps(fiy2,ty);
1009 fiz2 = _mm256_add_ps(fiz2,tz);
1011 fjx2 = _mm256_add_ps(fjx2,tx);
1012 fjy2 = _mm256_add_ps(fjy2,ty);
1013 fjz2 = _mm256_add_ps(fjz2,tz);
1015 /**************************
1016 * CALCULATE INTERACTIONS *
1017 **************************/
1019 /* COULOMB ELECTROSTATICS */
1020 velec = _mm256_mul_ps(qq23,rinv23);
1021 felec = _mm256_mul_ps(velec,rinvsq23);
1023 /* Update potential sum for this i atom from the interaction with this j atom. */
1024 velec = _mm256_andnot_ps(dummy_mask,velec);
1025 velecsum = _mm256_add_ps(velecsum,velec);
1029 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1031 /* Calculate temporary vectorial force */
1032 tx = _mm256_mul_ps(fscal,dx23);
1033 ty = _mm256_mul_ps(fscal,dy23);
1034 tz = _mm256_mul_ps(fscal,dz23);
1036 /* Update vectorial force */
1037 fix2 = _mm256_add_ps(fix2,tx);
1038 fiy2 = _mm256_add_ps(fiy2,ty);
1039 fiz2 = _mm256_add_ps(fiz2,tz);
1041 fjx3 = _mm256_add_ps(fjx3,tx);
1042 fjy3 = _mm256_add_ps(fjy3,ty);
1043 fjz3 = _mm256_add_ps(fjz3,tz);
1045 /**************************
1046 * CALCULATE INTERACTIONS *
1047 **************************/
1049 /* COULOMB ELECTROSTATICS */
1050 velec = _mm256_mul_ps(qq31,rinv31);
1051 felec = _mm256_mul_ps(velec,rinvsq31);
1053 /* Update potential sum for this i atom from the interaction with this j atom. */
1054 velec = _mm256_andnot_ps(dummy_mask,velec);
1055 velecsum = _mm256_add_ps(velecsum,velec);
1059 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1061 /* Calculate temporary vectorial force */
1062 tx = _mm256_mul_ps(fscal,dx31);
1063 ty = _mm256_mul_ps(fscal,dy31);
1064 tz = _mm256_mul_ps(fscal,dz31);
1066 /* Update vectorial force */
1067 fix3 = _mm256_add_ps(fix3,tx);
1068 fiy3 = _mm256_add_ps(fiy3,ty);
1069 fiz3 = _mm256_add_ps(fiz3,tz);
1071 fjx1 = _mm256_add_ps(fjx1,tx);
1072 fjy1 = _mm256_add_ps(fjy1,ty);
1073 fjz1 = _mm256_add_ps(fjz1,tz);
1075 /**************************
1076 * CALCULATE INTERACTIONS *
1077 **************************/
1079 /* COULOMB ELECTROSTATICS */
1080 velec = _mm256_mul_ps(qq32,rinv32);
1081 felec = _mm256_mul_ps(velec,rinvsq32);
1083 /* Update potential sum for this i atom from the interaction with this j atom. */
1084 velec = _mm256_andnot_ps(dummy_mask,velec);
1085 velecsum = _mm256_add_ps(velecsum,velec);
1089 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1091 /* Calculate temporary vectorial force */
1092 tx = _mm256_mul_ps(fscal,dx32);
1093 ty = _mm256_mul_ps(fscal,dy32);
1094 tz = _mm256_mul_ps(fscal,dz32);
1096 /* Update vectorial force */
1097 fix3 = _mm256_add_ps(fix3,tx);
1098 fiy3 = _mm256_add_ps(fiy3,ty);
1099 fiz3 = _mm256_add_ps(fiz3,tz);
1101 fjx2 = _mm256_add_ps(fjx2,tx);
1102 fjy2 = _mm256_add_ps(fjy2,ty);
1103 fjz2 = _mm256_add_ps(fjz2,tz);
1105 /**************************
1106 * CALCULATE INTERACTIONS *
1107 **************************/
1109 /* COULOMB ELECTROSTATICS */
1110 velec = _mm256_mul_ps(qq33,rinv33);
1111 felec = _mm256_mul_ps(velec,rinvsq33);
1113 /* Update potential sum for this i atom from the interaction with this j atom. */
1114 velec = _mm256_andnot_ps(dummy_mask,velec);
1115 velecsum = _mm256_add_ps(velecsum,velec);
1119 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1121 /* Calculate temporary vectorial force */
1122 tx = _mm256_mul_ps(fscal,dx33);
1123 ty = _mm256_mul_ps(fscal,dy33);
1124 tz = _mm256_mul_ps(fscal,dz33);
1126 /* Update vectorial force */
1127 fix3 = _mm256_add_ps(fix3,tx);
1128 fiy3 = _mm256_add_ps(fiy3,ty);
1129 fiz3 = _mm256_add_ps(fiz3,tz);
1131 fjx3 = _mm256_add_ps(fjx3,tx);
1132 fjy3 = _mm256_add_ps(fjy3,ty);
1133 fjz3 = _mm256_add_ps(fjz3,tz);
1135 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1136 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1137 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1138 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1139 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1140 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1141 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1142 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1144 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1145 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1146 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1148 /* Inner loop uses 303 flops */
1151 /* End of innermost loop */
1153 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1154 f+i_coord_offset,fshift+i_shift_offset);
1157 /* Update potential energies */
1158 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1159 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1161 /* Increment number of inner iterations */
1162 inneriter += j_index_end - j_index_start;
1164 /* Outer loop uses 26 flops */
1167 /* Increment number of outer iterations */
1170 /* Update outer/inner flops */
1172 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*303);
1175 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_avx_256_single
1176 * Electrostatics interaction: Coulomb
1177 * VdW interaction: CubicSplineTable
1178 * Geometry: Water4-Water4
1179 * Calculate force/pot: Force
1182 nb_kernel_ElecCoul_VdwCSTab_GeomW4W4_F_avx_256_single
1183 (t_nblist * gmx_restrict nlist,
1184 rvec * gmx_restrict xx,
1185 rvec * gmx_restrict ff,
1186 t_forcerec * gmx_restrict fr,
1187 t_mdatoms * gmx_restrict mdatoms,
1188 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1189 t_nrnb * gmx_restrict nrnb)
1191 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1192 * just 0 for non-waters.
1193 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1194 * jnr indices corresponding to data put in the four positions in the SIMD register.
1196 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1197 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1198 int jnrA,jnrB,jnrC,jnrD;
1199 int jnrE,jnrF,jnrG,jnrH;
1200 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1201 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1202 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1203 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1204 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1205 real rcutoff_scalar;
1206 real *shiftvec,*fshift,*x,*f;
1207 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1208 real scratch[4*DIM];
1209 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1210 real * vdwioffsetptr0;
1211 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1212 real * vdwioffsetptr1;
1213 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1214 real * vdwioffsetptr2;
1215 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1216 real * vdwioffsetptr3;
1217 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1218 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
1219 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1220 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1221 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1222 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1223 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1224 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
1225 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1226 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1227 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1228 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1229 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1230 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1231 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1232 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1233 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1234 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1235 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1236 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
1239 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1242 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
1243 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
1245 __m128i vfitab_lo,vfitab_hi;
1246 __m128i ifour = _mm_set1_epi32(4);
1247 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1249 __m256 dummy_mask,cutoff_mask;
1250 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1251 __m256 one = _mm256_set1_ps(1.0);
1252 __m256 two = _mm256_set1_ps(2.0);
1258 jindex = nlist->jindex;
1260 shiftidx = nlist->shift;
1262 shiftvec = fr->shift_vec[0];
1263 fshift = fr->fshift[0];
1264 facel = _mm256_set1_ps(fr->epsfac);
1265 charge = mdatoms->chargeA;
1266 nvdwtype = fr->ntype;
1267 vdwparam = fr->nbfp;
1268 vdwtype = mdatoms->typeA;
1270 vftab = kernel_data->table_vdw->data;
1271 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
1273 /* Setup water-specific parameters */
1274 inr = nlist->iinr[0];
1275 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1276 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1277 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
1278 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1280 jq1 = _mm256_set1_ps(charge[inr+1]);
1281 jq2 = _mm256_set1_ps(charge[inr+2]);
1282 jq3 = _mm256_set1_ps(charge[inr+3]);
1283 vdwjidx0A = 2*vdwtype[inr+0];
1284 c6_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
1285 c12_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
1286 qq11 = _mm256_mul_ps(iq1,jq1);
1287 qq12 = _mm256_mul_ps(iq1,jq2);
1288 qq13 = _mm256_mul_ps(iq1,jq3);
1289 qq21 = _mm256_mul_ps(iq2,jq1);
1290 qq22 = _mm256_mul_ps(iq2,jq2);
1291 qq23 = _mm256_mul_ps(iq2,jq3);
1292 qq31 = _mm256_mul_ps(iq3,jq1);
1293 qq32 = _mm256_mul_ps(iq3,jq2);
1294 qq33 = _mm256_mul_ps(iq3,jq3);
1296 /* Avoid stupid compiler warnings */
1297 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1298 j_coord_offsetA = 0;
1299 j_coord_offsetB = 0;
1300 j_coord_offsetC = 0;
1301 j_coord_offsetD = 0;
1302 j_coord_offsetE = 0;
1303 j_coord_offsetF = 0;
1304 j_coord_offsetG = 0;
1305 j_coord_offsetH = 0;
1310 for(iidx=0;iidx<4*DIM;iidx++)
1312 scratch[iidx] = 0.0;
1315 /* Start outer loop over neighborlists */
1316 for(iidx=0; iidx<nri; iidx++)
1318 /* Load shift vector for this list */
1319 i_shift_offset = DIM*shiftidx[iidx];
1321 /* Load limits for loop over neighbors */
1322 j_index_start = jindex[iidx];
1323 j_index_end = jindex[iidx+1];
1325 /* Get outer coordinate index */
1327 i_coord_offset = DIM*inr;
1329 /* Load i particle coords and add shift vector */
1330 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1331 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1333 fix0 = _mm256_setzero_ps();
1334 fiy0 = _mm256_setzero_ps();
1335 fiz0 = _mm256_setzero_ps();
1336 fix1 = _mm256_setzero_ps();
1337 fiy1 = _mm256_setzero_ps();
1338 fiz1 = _mm256_setzero_ps();
1339 fix2 = _mm256_setzero_ps();
1340 fiy2 = _mm256_setzero_ps();
1341 fiz2 = _mm256_setzero_ps();
1342 fix3 = _mm256_setzero_ps();
1343 fiy3 = _mm256_setzero_ps();
1344 fiz3 = _mm256_setzero_ps();
1346 /* Start inner kernel loop */
1347 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1350 /* Get j neighbor index, and coordinate index */
1352 jnrB = jjnr[jidx+1];
1353 jnrC = jjnr[jidx+2];
1354 jnrD = jjnr[jidx+3];
1355 jnrE = jjnr[jidx+4];
1356 jnrF = jjnr[jidx+5];
1357 jnrG = jjnr[jidx+6];
1358 jnrH = jjnr[jidx+7];
1359 j_coord_offsetA = DIM*jnrA;
1360 j_coord_offsetB = DIM*jnrB;
1361 j_coord_offsetC = DIM*jnrC;
1362 j_coord_offsetD = DIM*jnrD;
1363 j_coord_offsetE = DIM*jnrE;
1364 j_coord_offsetF = DIM*jnrF;
1365 j_coord_offsetG = DIM*jnrG;
1366 j_coord_offsetH = DIM*jnrH;
1368 /* load j atom coordinates */
1369 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1370 x+j_coord_offsetC,x+j_coord_offsetD,
1371 x+j_coord_offsetE,x+j_coord_offsetF,
1372 x+j_coord_offsetG,x+j_coord_offsetH,
1373 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1374 &jy2,&jz2,&jx3,&jy3,&jz3);
1376 /* Calculate displacement vector */
1377 dx00 = _mm256_sub_ps(ix0,jx0);
1378 dy00 = _mm256_sub_ps(iy0,jy0);
1379 dz00 = _mm256_sub_ps(iz0,jz0);
1380 dx11 = _mm256_sub_ps(ix1,jx1);
1381 dy11 = _mm256_sub_ps(iy1,jy1);
1382 dz11 = _mm256_sub_ps(iz1,jz1);
1383 dx12 = _mm256_sub_ps(ix1,jx2);
1384 dy12 = _mm256_sub_ps(iy1,jy2);
1385 dz12 = _mm256_sub_ps(iz1,jz2);
1386 dx13 = _mm256_sub_ps(ix1,jx3);
1387 dy13 = _mm256_sub_ps(iy1,jy3);
1388 dz13 = _mm256_sub_ps(iz1,jz3);
1389 dx21 = _mm256_sub_ps(ix2,jx1);
1390 dy21 = _mm256_sub_ps(iy2,jy1);
1391 dz21 = _mm256_sub_ps(iz2,jz1);
1392 dx22 = _mm256_sub_ps(ix2,jx2);
1393 dy22 = _mm256_sub_ps(iy2,jy2);
1394 dz22 = _mm256_sub_ps(iz2,jz2);
1395 dx23 = _mm256_sub_ps(ix2,jx3);
1396 dy23 = _mm256_sub_ps(iy2,jy3);
1397 dz23 = _mm256_sub_ps(iz2,jz3);
1398 dx31 = _mm256_sub_ps(ix3,jx1);
1399 dy31 = _mm256_sub_ps(iy3,jy1);
1400 dz31 = _mm256_sub_ps(iz3,jz1);
1401 dx32 = _mm256_sub_ps(ix3,jx2);
1402 dy32 = _mm256_sub_ps(iy3,jy2);
1403 dz32 = _mm256_sub_ps(iz3,jz2);
1404 dx33 = _mm256_sub_ps(ix3,jx3);
1405 dy33 = _mm256_sub_ps(iy3,jy3);
1406 dz33 = _mm256_sub_ps(iz3,jz3);
1408 /* Calculate squared distance and things based on it */
1409 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1410 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1411 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1412 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1413 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1414 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1415 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1416 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1417 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1418 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1420 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1421 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1422 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1423 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
1424 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1425 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1426 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
1427 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
1428 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
1429 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
1431 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1432 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1433 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
1434 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1435 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1436 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
1437 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
1438 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
1439 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
1441 fjx0 = _mm256_setzero_ps();
1442 fjy0 = _mm256_setzero_ps();
1443 fjz0 = _mm256_setzero_ps();
1444 fjx1 = _mm256_setzero_ps();
1445 fjy1 = _mm256_setzero_ps();
1446 fjz1 = _mm256_setzero_ps();
1447 fjx2 = _mm256_setzero_ps();
1448 fjy2 = _mm256_setzero_ps();
1449 fjz2 = _mm256_setzero_ps();
1450 fjx3 = _mm256_setzero_ps();
1451 fjy3 = _mm256_setzero_ps();
1452 fjz3 = _mm256_setzero_ps();
1454 /**************************
1455 * CALCULATE INTERACTIONS *
1456 **************************/
1458 r00 = _mm256_mul_ps(rsq00,rinv00);
1460 /* Calculate table index by multiplying r with table scale and truncate to integer */
1461 rt = _mm256_mul_ps(r00,vftabscale);
1462 vfitab = _mm256_cvttps_epi32(rt);
1463 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1464 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1465 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1466 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1467 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
1468 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
1470 /* CUBIC SPLINE TABLE DISPERSION */
1471 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1472 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1473 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1474 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1475 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1476 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1477 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1478 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1479 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1480 Heps = _mm256_mul_ps(vfeps,H);
1481 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1482 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1483 fvdw6 = _mm256_mul_ps(c6_00,FF);
1485 /* CUBIC SPLINE TABLE REPULSION */
1486 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1487 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1488 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1489 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1490 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1491 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1492 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1493 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1494 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1495 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1496 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1497 Heps = _mm256_mul_ps(vfeps,H);
1498 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1499 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1500 fvdw12 = _mm256_mul_ps(c12_00,FF);
1501 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1505 /* Calculate temporary vectorial force */
1506 tx = _mm256_mul_ps(fscal,dx00);
1507 ty = _mm256_mul_ps(fscal,dy00);
1508 tz = _mm256_mul_ps(fscal,dz00);
1510 /* Update vectorial force */
1511 fix0 = _mm256_add_ps(fix0,tx);
1512 fiy0 = _mm256_add_ps(fiy0,ty);
1513 fiz0 = _mm256_add_ps(fiz0,tz);
1515 fjx0 = _mm256_add_ps(fjx0,tx);
1516 fjy0 = _mm256_add_ps(fjy0,ty);
1517 fjz0 = _mm256_add_ps(fjz0,tz);
1519 /**************************
1520 * CALCULATE INTERACTIONS *
1521 **************************/
1523 /* COULOMB ELECTROSTATICS */
1524 velec = _mm256_mul_ps(qq11,rinv11);
1525 felec = _mm256_mul_ps(velec,rinvsq11);
1529 /* Calculate temporary vectorial force */
1530 tx = _mm256_mul_ps(fscal,dx11);
1531 ty = _mm256_mul_ps(fscal,dy11);
1532 tz = _mm256_mul_ps(fscal,dz11);
1534 /* Update vectorial force */
1535 fix1 = _mm256_add_ps(fix1,tx);
1536 fiy1 = _mm256_add_ps(fiy1,ty);
1537 fiz1 = _mm256_add_ps(fiz1,tz);
1539 fjx1 = _mm256_add_ps(fjx1,tx);
1540 fjy1 = _mm256_add_ps(fjy1,ty);
1541 fjz1 = _mm256_add_ps(fjz1,tz);
1543 /**************************
1544 * CALCULATE INTERACTIONS *
1545 **************************/
1547 /* COULOMB ELECTROSTATICS */
1548 velec = _mm256_mul_ps(qq12,rinv12);
1549 felec = _mm256_mul_ps(velec,rinvsq12);
1553 /* Calculate temporary vectorial force */
1554 tx = _mm256_mul_ps(fscal,dx12);
1555 ty = _mm256_mul_ps(fscal,dy12);
1556 tz = _mm256_mul_ps(fscal,dz12);
1558 /* Update vectorial force */
1559 fix1 = _mm256_add_ps(fix1,tx);
1560 fiy1 = _mm256_add_ps(fiy1,ty);
1561 fiz1 = _mm256_add_ps(fiz1,tz);
1563 fjx2 = _mm256_add_ps(fjx2,tx);
1564 fjy2 = _mm256_add_ps(fjy2,ty);
1565 fjz2 = _mm256_add_ps(fjz2,tz);
1567 /**************************
1568 * CALCULATE INTERACTIONS *
1569 **************************/
1571 /* COULOMB ELECTROSTATICS */
1572 velec = _mm256_mul_ps(qq13,rinv13);
1573 felec = _mm256_mul_ps(velec,rinvsq13);
1577 /* Calculate temporary vectorial force */
1578 tx = _mm256_mul_ps(fscal,dx13);
1579 ty = _mm256_mul_ps(fscal,dy13);
1580 tz = _mm256_mul_ps(fscal,dz13);
1582 /* Update vectorial force */
1583 fix1 = _mm256_add_ps(fix1,tx);
1584 fiy1 = _mm256_add_ps(fiy1,ty);
1585 fiz1 = _mm256_add_ps(fiz1,tz);
1587 fjx3 = _mm256_add_ps(fjx3,tx);
1588 fjy3 = _mm256_add_ps(fjy3,ty);
1589 fjz3 = _mm256_add_ps(fjz3,tz);
1591 /**************************
1592 * CALCULATE INTERACTIONS *
1593 **************************/
1595 /* COULOMB ELECTROSTATICS */
1596 velec = _mm256_mul_ps(qq21,rinv21);
1597 felec = _mm256_mul_ps(velec,rinvsq21);
1601 /* Calculate temporary vectorial force */
1602 tx = _mm256_mul_ps(fscal,dx21);
1603 ty = _mm256_mul_ps(fscal,dy21);
1604 tz = _mm256_mul_ps(fscal,dz21);
1606 /* Update vectorial force */
1607 fix2 = _mm256_add_ps(fix2,tx);
1608 fiy2 = _mm256_add_ps(fiy2,ty);
1609 fiz2 = _mm256_add_ps(fiz2,tz);
1611 fjx1 = _mm256_add_ps(fjx1,tx);
1612 fjy1 = _mm256_add_ps(fjy1,ty);
1613 fjz1 = _mm256_add_ps(fjz1,tz);
1615 /**************************
1616 * CALCULATE INTERACTIONS *
1617 **************************/
1619 /* COULOMB ELECTROSTATICS */
1620 velec = _mm256_mul_ps(qq22,rinv22);
1621 felec = _mm256_mul_ps(velec,rinvsq22);
1625 /* Calculate temporary vectorial force */
1626 tx = _mm256_mul_ps(fscal,dx22);
1627 ty = _mm256_mul_ps(fscal,dy22);
1628 tz = _mm256_mul_ps(fscal,dz22);
1630 /* Update vectorial force */
1631 fix2 = _mm256_add_ps(fix2,tx);
1632 fiy2 = _mm256_add_ps(fiy2,ty);
1633 fiz2 = _mm256_add_ps(fiz2,tz);
1635 fjx2 = _mm256_add_ps(fjx2,tx);
1636 fjy2 = _mm256_add_ps(fjy2,ty);
1637 fjz2 = _mm256_add_ps(fjz2,tz);
1639 /**************************
1640 * CALCULATE INTERACTIONS *
1641 **************************/
1643 /* COULOMB ELECTROSTATICS */
1644 velec = _mm256_mul_ps(qq23,rinv23);
1645 felec = _mm256_mul_ps(velec,rinvsq23);
1649 /* Calculate temporary vectorial force */
1650 tx = _mm256_mul_ps(fscal,dx23);
1651 ty = _mm256_mul_ps(fscal,dy23);
1652 tz = _mm256_mul_ps(fscal,dz23);
1654 /* Update vectorial force */
1655 fix2 = _mm256_add_ps(fix2,tx);
1656 fiy2 = _mm256_add_ps(fiy2,ty);
1657 fiz2 = _mm256_add_ps(fiz2,tz);
1659 fjx3 = _mm256_add_ps(fjx3,tx);
1660 fjy3 = _mm256_add_ps(fjy3,ty);
1661 fjz3 = _mm256_add_ps(fjz3,tz);
1663 /**************************
1664 * CALCULATE INTERACTIONS *
1665 **************************/
1667 /* COULOMB ELECTROSTATICS */
1668 velec = _mm256_mul_ps(qq31,rinv31);
1669 felec = _mm256_mul_ps(velec,rinvsq31);
1673 /* Calculate temporary vectorial force */
1674 tx = _mm256_mul_ps(fscal,dx31);
1675 ty = _mm256_mul_ps(fscal,dy31);
1676 tz = _mm256_mul_ps(fscal,dz31);
1678 /* Update vectorial force */
1679 fix3 = _mm256_add_ps(fix3,tx);
1680 fiy3 = _mm256_add_ps(fiy3,ty);
1681 fiz3 = _mm256_add_ps(fiz3,tz);
1683 fjx1 = _mm256_add_ps(fjx1,tx);
1684 fjy1 = _mm256_add_ps(fjy1,ty);
1685 fjz1 = _mm256_add_ps(fjz1,tz);
1687 /**************************
1688 * CALCULATE INTERACTIONS *
1689 **************************/
1691 /* COULOMB ELECTROSTATICS */
1692 velec = _mm256_mul_ps(qq32,rinv32);
1693 felec = _mm256_mul_ps(velec,rinvsq32);
1697 /* Calculate temporary vectorial force */
1698 tx = _mm256_mul_ps(fscal,dx32);
1699 ty = _mm256_mul_ps(fscal,dy32);
1700 tz = _mm256_mul_ps(fscal,dz32);
1702 /* Update vectorial force */
1703 fix3 = _mm256_add_ps(fix3,tx);
1704 fiy3 = _mm256_add_ps(fiy3,ty);
1705 fiz3 = _mm256_add_ps(fiz3,tz);
1707 fjx2 = _mm256_add_ps(fjx2,tx);
1708 fjy2 = _mm256_add_ps(fjy2,ty);
1709 fjz2 = _mm256_add_ps(fjz2,tz);
1711 /**************************
1712 * CALCULATE INTERACTIONS *
1713 **************************/
1715 /* COULOMB ELECTROSTATICS */
1716 velec = _mm256_mul_ps(qq33,rinv33);
1717 felec = _mm256_mul_ps(velec,rinvsq33);
1721 /* Calculate temporary vectorial force */
1722 tx = _mm256_mul_ps(fscal,dx33);
1723 ty = _mm256_mul_ps(fscal,dy33);
1724 tz = _mm256_mul_ps(fscal,dz33);
1726 /* Update vectorial force */
1727 fix3 = _mm256_add_ps(fix3,tx);
1728 fiy3 = _mm256_add_ps(fiy3,ty);
1729 fiz3 = _mm256_add_ps(fiz3,tz);
1731 fjx3 = _mm256_add_ps(fjx3,tx);
1732 fjy3 = _mm256_add_ps(fjy3,ty);
1733 fjz3 = _mm256_add_ps(fjz3,tz);
1735 fjptrA = f+j_coord_offsetA;
1736 fjptrB = f+j_coord_offsetB;
1737 fjptrC = f+j_coord_offsetC;
1738 fjptrD = f+j_coord_offsetD;
1739 fjptrE = f+j_coord_offsetE;
1740 fjptrF = f+j_coord_offsetF;
1741 fjptrG = f+j_coord_offsetG;
1742 fjptrH = f+j_coord_offsetH;
1744 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1745 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1746 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1748 /* Inner loop uses 285 flops */
1751 if(jidx<j_index_end)
1754 /* Get j neighbor index, and coordinate index */
1755 jnrlistA = jjnr[jidx];
1756 jnrlistB = jjnr[jidx+1];
1757 jnrlistC = jjnr[jidx+2];
1758 jnrlistD = jjnr[jidx+3];
1759 jnrlistE = jjnr[jidx+4];
1760 jnrlistF = jjnr[jidx+5];
1761 jnrlistG = jjnr[jidx+6];
1762 jnrlistH = jjnr[jidx+7];
1763 /* Sign of each element will be negative for non-real atoms.
1764 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1765 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1767 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1768 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1770 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1771 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1772 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1773 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1774 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1775 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1776 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1777 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1778 j_coord_offsetA = DIM*jnrA;
1779 j_coord_offsetB = DIM*jnrB;
1780 j_coord_offsetC = DIM*jnrC;
1781 j_coord_offsetD = DIM*jnrD;
1782 j_coord_offsetE = DIM*jnrE;
1783 j_coord_offsetF = DIM*jnrF;
1784 j_coord_offsetG = DIM*jnrG;
1785 j_coord_offsetH = DIM*jnrH;
1787 /* load j atom coordinates */
1788 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1789 x+j_coord_offsetC,x+j_coord_offsetD,
1790 x+j_coord_offsetE,x+j_coord_offsetF,
1791 x+j_coord_offsetG,x+j_coord_offsetH,
1792 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1793 &jy2,&jz2,&jx3,&jy3,&jz3);
1795 /* Calculate displacement vector */
1796 dx00 = _mm256_sub_ps(ix0,jx0);
1797 dy00 = _mm256_sub_ps(iy0,jy0);
1798 dz00 = _mm256_sub_ps(iz0,jz0);
1799 dx11 = _mm256_sub_ps(ix1,jx1);
1800 dy11 = _mm256_sub_ps(iy1,jy1);
1801 dz11 = _mm256_sub_ps(iz1,jz1);
1802 dx12 = _mm256_sub_ps(ix1,jx2);
1803 dy12 = _mm256_sub_ps(iy1,jy2);
1804 dz12 = _mm256_sub_ps(iz1,jz2);
1805 dx13 = _mm256_sub_ps(ix1,jx3);
1806 dy13 = _mm256_sub_ps(iy1,jy3);
1807 dz13 = _mm256_sub_ps(iz1,jz3);
1808 dx21 = _mm256_sub_ps(ix2,jx1);
1809 dy21 = _mm256_sub_ps(iy2,jy1);
1810 dz21 = _mm256_sub_ps(iz2,jz1);
1811 dx22 = _mm256_sub_ps(ix2,jx2);
1812 dy22 = _mm256_sub_ps(iy2,jy2);
1813 dz22 = _mm256_sub_ps(iz2,jz2);
1814 dx23 = _mm256_sub_ps(ix2,jx3);
1815 dy23 = _mm256_sub_ps(iy2,jy3);
1816 dz23 = _mm256_sub_ps(iz2,jz3);
1817 dx31 = _mm256_sub_ps(ix3,jx1);
1818 dy31 = _mm256_sub_ps(iy3,jy1);
1819 dz31 = _mm256_sub_ps(iz3,jz1);
1820 dx32 = _mm256_sub_ps(ix3,jx2);
1821 dy32 = _mm256_sub_ps(iy3,jy2);
1822 dz32 = _mm256_sub_ps(iz3,jz2);
1823 dx33 = _mm256_sub_ps(ix3,jx3);
1824 dy33 = _mm256_sub_ps(iy3,jy3);
1825 dz33 = _mm256_sub_ps(iz3,jz3);
1827 /* Calculate squared distance and things based on it */
1828 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1829 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1830 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1831 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1832 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1833 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1834 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1835 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1836 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1837 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1839 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1840 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1841 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1842 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
1843 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1844 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1845 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
1846 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
1847 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
1848 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
1850 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1851 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1852 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
1853 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1854 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1855 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
1856 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
1857 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
1858 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
1860 fjx0 = _mm256_setzero_ps();
1861 fjy0 = _mm256_setzero_ps();
1862 fjz0 = _mm256_setzero_ps();
1863 fjx1 = _mm256_setzero_ps();
1864 fjy1 = _mm256_setzero_ps();
1865 fjz1 = _mm256_setzero_ps();
1866 fjx2 = _mm256_setzero_ps();
1867 fjy2 = _mm256_setzero_ps();
1868 fjz2 = _mm256_setzero_ps();
1869 fjx3 = _mm256_setzero_ps();
1870 fjy3 = _mm256_setzero_ps();
1871 fjz3 = _mm256_setzero_ps();
1873 /**************************
1874 * CALCULATE INTERACTIONS *
1875 **************************/
1877 r00 = _mm256_mul_ps(rsq00,rinv00);
1878 r00 = _mm256_andnot_ps(dummy_mask,r00);
1880 /* Calculate table index by multiplying r with table scale and truncate to integer */
1881 rt = _mm256_mul_ps(r00,vftabscale);
1882 vfitab = _mm256_cvttps_epi32(rt);
1883 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1884 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1885 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1886 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1887 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
1888 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
1890 /* CUBIC SPLINE TABLE DISPERSION */
1891 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1892 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1893 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1894 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1895 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1896 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1897 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1898 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1899 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1900 Heps = _mm256_mul_ps(vfeps,H);
1901 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1902 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1903 fvdw6 = _mm256_mul_ps(c6_00,FF);
1905 /* CUBIC SPLINE TABLE REPULSION */
1906 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1907 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1908 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1909 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1910 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1911 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1912 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1913 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1914 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1915 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1916 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1917 Heps = _mm256_mul_ps(vfeps,H);
1918 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1919 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1920 fvdw12 = _mm256_mul_ps(c12_00,FF);
1921 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1925 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1927 /* Calculate temporary vectorial force */
1928 tx = _mm256_mul_ps(fscal,dx00);
1929 ty = _mm256_mul_ps(fscal,dy00);
1930 tz = _mm256_mul_ps(fscal,dz00);
1932 /* Update vectorial force */
1933 fix0 = _mm256_add_ps(fix0,tx);
1934 fiy0 = _mm256_add_ps(fiy0,ty);
1935 fiz0 = _mm256_add_ps(fiz0,tz);
1937 fjx0 = _mm256_add_ps(fjx0,tx);
1938 fjy0 = _mm256_add_ps(fjy0,ty);
1939 fjz0 = _mm256_add_ps(fjz0,tz);
1941 /**************************
1942 * CALCULATE INTERACTIONS *
1943 **************************/
1945 /* COULOMB ELECTROSTATICS */
1946 velec = _mm256_mul_ps(qq11,rinv11);
1947 felec = _mm256_mul_ps(velec,rinvsq11);
1951 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1953 /* Calculate temporary vectorial force */
1954 tx = _mm256_mul_ps(fscal,dx11);
1955 ty = _mm256_mul_ps(fscal,dy11);
1956 tz = _mm256_mul_ps(fscal,dz11);
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 fjx1 = _mm256_add_ps(fjx1,tx);
1964 fjy1 = _mm256_add_ps(fjy1,ty);
1965 fjz1 = _mm256_add_ps(fjz1,tz);
1967 /**************************
1968 * CALCULATE INTERACTIONS *
1969 **************************/
1971 /* COULOMB ELECTROSTATICS */
1972 velec = _mm256_mul_ps(qq12,rinv12);
1973 felec = _mm256_mul_ps(velec,rinvsq12);
1977 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1979 /* Calculate temporary vectorial force */
1980 tx = _mm256_mul_ps(fscal,dx12);
1981 ty = _mm256_mul_ps(fscal,dy12);
1982 tz = _mm256_mul_ps(fscal,dz12);
1984 /* Update vectorial force */
1985 fix1 = _mm256_add_ps(fix1,tx);
1986 fiy1 = _mm256_add_ps(fiy1,ty);
1987 fiz1 = _mm256_add_ps(fiz1,tz);
1989 fjx2 = _mm256_add_ps(fjx2,tx);
1990 fjy2 = _mm256_add_ps(fjy2,ty);
1991 fjz2 = _mm256_add_ps(fjz2,tz);
1993 /**************************
1994 * CALCULATE INTERACTIONS *
1995 **************************/
1997 /* COULOMB ELECTROSTATICS */
1998 velec = _mm256_mul_ps(qq13,rinv13);
1999 felec = _mm256_mul_ps(velec,rinvsq13);
2003 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2005 /* Calculate temporary vectorial force */
2006 tx = _mm256_mul_ps(fscal,dx13);
2007 ty = _mm256_mul_ps(fscal,dy13);
2008 tz = _mm256_mul_ps(fscal,dz13);
2010 /* Update vectorial force */
2011 fix1 = _mm256_add_ps(fix1,tx);
2012 fiy1 = _mm256_add_ps(fiy1,ty);
2013 fiz1 = _mm256_add_ps(fiz1,tz);
2015 fjx3 = _mm256_add_ps(fjx3,tx);
2016 fjy3 = _mm256_add_ps(fjy3,ty);
2017 fjz3 = _mm256_add_ps(fjz3,tz);
2019 /**************************
2020 * CALCULATE INTERACTIONS *
2021 **************************/
2023 /* COULOMB ELECTROSTATICS */
2024 velec = _mm256_mul_ps(qq21,rinv21);
2025 felec = _mm256_mul_ps(velec,rinvsq21);
2029 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2031 /* Calculate temporary vectorial force */
2032 tx = _mm256_mul_ps(fscal,dx21);
2033 ty = _mm256_mul_ps(fscal,dy21);
2034 tz = _mm256_mul_ps(fscal,dz21);
2036 /* Update vectorial force */
2037 fix2 = _mm256_add_ps(fix2,tx);
2038 fiy2 = _mm256_add_ps(fiy2,ty);
2039 fiz2 = _mm256_add_ps(fiz2,tz);
2041 fjx1 = _mm256_add_ps(fjx1,tx);
2042 fjy1 = _mm256_add_ps(fjy1,ty);
2043 fjz1 = _mm256_add_ps(fjz1,tz);
2045 /**************************
2046 * CALCULATE INTERACTIONS *
2047 **************************/
2049 /* COULOMB ELECTROSTATICS */
2050 velec = _mm256_mul_ps(qq22,rinv22);
2051 felec = _mm256_mul_ps(velec,rinvsq22);
2055 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2057 /* Calculate temporary vectorial force */
2058 tx = _mm256_mul_ps(fscal,dx22);
2059 ty = _mm256_mul_ps(fscal,dy22);
2060 tz = _mm256_mul_ps(fscal,dz22);
2062 /* Update vectorial force */
2063 fix2 = _mm256_add_ps(fix2,tx);
2064 fiy2 = _mm256_add_ps(fiy2,ty);
2065 fiz2 = _mm256_add_ps(fiz2,tz);
2067 fjx2 = _mm256_add_ps(fjx2,tx);
2068 fjy2 = _mm256_add_ps(fjy2,ty);
2069 fjz2 = _mm256_add_ps(fjz2,tz);
2071 /**************************
2072 * CALCULATE INTERACTIONS *
2073 **************************/
2075 /* COULOMB ELECTROSTATICS */
2076 velec = _mm256_mul_ps(qq23,rinv23);
2077 felec = _mm256_mul_ps(velec,rinvsq23);
2081 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2083 /* Calculate temporary vectorial force */
2084 tx = _mm256_mul_ps(fscal,dx23);
2085 ty = _mm256_mul_ps(fscal,dy23);
2086 tz = _mm256_mul_ps(fscal,dz23);
2088 /* Update vectorial force */
2089 fix2 = _mm256_add_ps(fix2,tx);
2090 fiy2 = _mm256_add_ps(fiy2,ty);
2091 fiz2 = _mm256_add_ps(fiz2,tz);
2093 fjx3 = _mm256_add_ps(fjx3,tx);
2094 fjy3 = _mm256_add_ps(fjy3,ty);
2095 fjz3 = _mm256_add_ps(fjz3,tz);
2097 /**************************
2098 * CALCULATE INTERACTIONS *
2099 **************************/
2101 /* COULOMB ELECTROSTATICS */
2102 velec = _mm256_mul_ps(qq31,rinv31);
2103 felec = _mm256_mul_ps(velec,rinvsq31);
2107 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2109 /* Calculate temporary vectorial force */
2110 tx = _mm256_mul_ps(fscal,dx31);
2111 ty = _mm256_mul_ps(fscal,dy31);
2112 tz = _mm256_mul_ps(fscal,dz31);
2114 /* Update vectorial force */
2115 fix3 = _mm256_add_ps(fix3,tx);
2116 fiy3 = _mm256_add_ps(fiy3,ty);
2117 fiz3 = _mm256_add_ps(fiz3,tz);
2119 fjx1 = _mm256_add_ps(fjx1,tx);
2120 fjy1 = _mm256_add_ps(fjy1,ty);
2121 fjz1 = _mm256_add_ps(fjz1,tz);
2123 /**************************
2124 * CALCULATE INTERACTIONS *
2125 **************************/
2127 /* COULOMB ELECTROSTATICS */
2128 velec = _mm256_mul_ps(qq32,rinv32);
2129 felec = _mm256_mul_ps(velec,rinvsq32);
2133 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2135 /* Calculate temporary vectorial force */
2136 tx = _mm256_mul_ps(fscal,dx32);
2137 ty = _mm256_mul_ps(fscal,dy32);
2138 tz = _mm256_mul_ps(fscal,dz32);
2140 /* Update vectorial force */
2141 fix3 = _mm256_add_ps(fix3,tx);
2142 fiy3 = _mm256_add_ps(fiy3,ty);
2143 fiz3 = _mm256_add_ps(fiz3,tz);
2145 fjx2 = _mm256_add_ps(fjx2,tx);
2146 fjy2 = _mm256_add_ps(fjy2,ty);
2147 fjz2 = _mm256_add_ps(fjz2,tz);
2149 /**************************
2150 * CALCULATE INTERACTIONS *
2151 **************************/
2153 /* COULOMB ELECTROSTATICS */
2154 velec = _mm256_mul_ps(qq33,rinv33);
2155 felec = _mm256_mul_ps(velec,rinvsq33);
2159 fscal = _mm256_andnot_ps(dummy_mask,fscal);
2161 /* Calculate temporary vectorial force */
2162 tx = _mm256_mul_ps(fscal,dx33);
2163 ty = _mm256_mul_ps(fscal,dy33);
2164 tz = _mm256_mul_ps(fscal,dz33);
2166 /* Update vectorial force */
2167 fix3 = _mm256_add_ps(fix3,tx);
2168 fiy3 = _mm256_add_ps(fiy3,ty);
2169 fiz3 = _mm256_add_ps(fiz3,tz);
2171 fjx3 = _mm256_add_ps(fjx3,tx);
2172 fjy3 = _mm256_add_ps(fjy3,ty);
2173 fjz3 = _mm256_add_ps(fjz3,tz);
2175 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2176 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2177 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2178 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2179 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
2180 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
2181 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
2182 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
2184 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
2185 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2186 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2188 /* Inner loop uses 286 flops */
2191 /* End of innermost loop */
2193 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2194 f+i_coord_offset,fshift+i_shift_offset);
2196 /* Increment number of inner iterations */
2197 inneriter += j_index_end - j_index_start;
2199 /* Outer loop uses 24 flops */
2202 /* Increment number of outer iterations */
2205 /* Update outer/inner flops */
2207 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*286);