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36 * Note: this file was generated by the GROMACS avx_256_double 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_double.h"
48 #include "kernelutil_x86_avx_256_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4W4_VF_avx_256_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LennardJones
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwLJ_GeomW4W4_VF_avx_256_double
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 refer to j loop unrolling done with AVX, e.g. for the four 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 jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
77 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
83 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 real * vdwioffsetptr0;
85 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 real * vdwioffsetptr1;
87 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 real * vdwioffsetptr2;
89 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
90 real * vdwioffsetptr3;
91 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
92 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
93 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
94 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
95 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
96 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
97 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
98 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
99 __m256d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
100 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
101 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
102 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
103 __m256d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
104 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
105 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
106 __m256d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
107 __m256d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
108 __m256d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
109 __m256d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
110 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
113 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
116 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
117 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
119 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
120 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
122 __m256d dummy_mask,cutoff_mask;
123 __m128 tmpmask0,tmpmask1;
124 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
125 __m256d one = _mm256_set1_pd(1.0);
126 __m256d two = _mm256_set1_pd(2.0);
132 jindex = nlist->jindex;
134 shiftidx = nlist->shift;
136 shiftvec = fr->shift_vec[0];
137 fshift = fr->fshift[0];
138 facel = _mm256_set1_pd(fr->epsfac);
139 charge = mdatoms->chargeA;
140 nvdwtype = fr->ntype;
142 vdwtype = mdatoms->typeA;
144 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
145 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
146 beta2 = _mm256_mul_pd(beta,beta);
147 beta3 = _mm256_mul_pd(beta,beta2);
149 ewtab = fr->ic->tabq_coul_FDV0;
150 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
151 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
153 /* Setup water-specific parameters */
154 inr = nlist->iinr[0];
155 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
156 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
157 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
158 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
160 jq1 = _mm256_set1_pd(charge[inr+1]);
161 jq2 = _mm256_set1_pd(charge[inr+2]);
162 jq3 = _mm256_set1_pd(charge[inr+3]);
163 vdwjidx0A = 2*vdwtype[inr+0];
164 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
165 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
166 qq11 = _mm256_mul_pd(iq1,jq1);
167 qq12 = _mm256_mul_pd(iq1,jq2);
168 qq13 = _mm256_mul_pd(iq1,jq3);
169 qq21 = _mm256_mul_pd(iq2,jq1);
170 qq22 = _mm256_mul_pd(iq2,jq2);
171 qq23 = _mm256_mul_pd(iq2,jq3);
172 qq31 = _mm256_mul_pd(iq3,jq1);
173 qq32 = _mm256_mul_pd(iq3,jq2);
174 qq33 = _mm256_mul_pd(iq3,jq3);
176 /* Avoid stupid compiler warnings */
177 jnrA = jnrB = jnrC = jnrD = 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_pd(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_pd();
210 fiy0 = _mm256_setzero_pd();
211 fiz0 = _mm256_setzero_pd();
212 fix1 = _mm256_setzero_pd();
213 fiy1 = _mm256_setzero_pd();
214 fiz1 = _mm256_setzero_pd();
215 fix2 = _mm256_setzero_pd();
216 fiy2 = _mm256_setzero_pd();
217 fiz2 = _mm256_setzero_pd();
218 fix3 = _mm256_setzero_pd();
219 fiy3 = _mm256_setzero_pd();
220 fiz3 = _mm256_setzero_pd();
222 /* Reset potential sums */
223 velecsum = _mm256_setzero_pd();
224 vvdwsum = _mm256_setzero_pd();
226 /* Start inner kernel loop */
227 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
230 /* Get j neighbor index, and coordinate index */
235 j_coord_offsetA = DIM*jnrA;
236 j_coord_offsetB = DIM*jnrB;
237 j_coord_offsetC = DIM*jnrC;
238 j_coord_offsetD = DIM*jnrD;
240 /* load j atom coordinates */
241 gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
242 x+j_coord_offsetC,x+j_coord_offsetD,
243 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
244 &jy2,&jz2,&jx3,&jy3,&jz3);
246 /* Calculate displacement vector */
247 dx00 = _mm256_sub_pd(ix0,jx0);
248 dy00 = _mm256_sub_pd(iy0,jy0);
249 dz00 = _mm256_sub_pd(iz0,jz0);
250 dx11 = _mm256_sub_pd(ix1,jx1);
251 dy11 = _mm256_sub_pd(iy1,jy1);
252 dz11 = _mm256_sub_pd(iz1,jz1);
253 dx12 = _mm256_sub_pd(ix1,jx2);
254 dy12 = _mm256_sub_pd(iy1,jy2);
255 dz12 = _mm256_sub_pd(iz1,jz2);
256 dx13 = _mm256_sub_pd(ix1,jx3);
257 dy13 = _mm256_sub_pd(iy1,jy3);
258 dz13 = _mm256_sub_pd(iz1,jz3);
259 dx21 = _mm256_sub_pd(ix2,jx1);
260 dy21 = _mm256_sub_pd(iy2,jy1);
261 dz21 = _mm256_sub_pd(iz2,jz1);
262 dx22 = _mm256_sub_pd(ix2,jx2);
263 dy22 = _mm256_sub_pd(iy2,jy2);
264 dz22 = _mm256_sub_pd(iz2,jz2);
265 dx23 = _mm256_sub_pd(ix2,jx3);
266 dy23 = _mm256_sub_pd(iy2,jy3);
267 dz23 = _mm256_sub_pd(iz2,jz3);
268 dx31 = _mm256_sub_pd(ix3,jx1);
269 dy31 = _mm256_sub_pd(iy3,jy1);
270 dz31 = _mm256_sub_pd(iz3,jz1);
271 dx32 = _mm256_sub_pd(ix3,jx2);
272 dy32 = _mm256_sub_pd(iy3,jy2);
273 dz32 = _mm256_sub_pd(iz3,jz2);
274 dx33 = _mm256_sub_pd(ix3,jx3);
275 dy33 = _mm256_sub_pd(iy3,jy3);
276 dz33 = _mm256_sub_pd(iz3,jz3);
278 /* Calculate squared distance and things based on it */
279 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
280 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
281 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
282 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
283 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
284 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
285 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
286 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
287 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
288 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
290 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
291 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
292 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
293 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
294 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
295 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
296 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
297 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
298 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
300 rinvsq00 = gmx_mm256_inv_pd(rsq00);
301 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
302 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
303 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
304 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
305 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
306 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
307 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
308 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
309 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
311 fjx0 = _mm256_setzero_pd();
312 fjy0 = _mm256_setzero_pd();
313 fjz0 = _mm256_setzero_pd();
314 fjx1 = _mm256_setzero_pd();
315 fjy1 = _mm256_setzero_pd();
316 fjz1 = _mm256_setzero_pd();
317 fjx2 = _mm256_setzero_pd();
318 fjy2 = _mm256_setzero_pd();
319 fjz2 = _mm256_setzero_pd();
320 fjx3 = _mm256_setzero_pd();
321 fjy3 = _mm256_setzero_pd();
322 fjz3 = _mm256_setzero_pd();
324 /**************************
325 * CALCULATE INTERACTIONS *
326 **************************/
328 /* LENNARD-JONES DISPERSION/REPULSION */
330 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
331 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
332 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
333 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
334 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
336 /* Update potential sum for this i atom from the interaction with this j atom. */
337 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
341 /* Calculate temporary vectorial force */
342 tx = _mm256_mul_pd(fscal,dx00);
343 ty = _mm256_mul_pd(fscal,dy00);
344 tz = _mm256_mul_pd(fscal,dz00);
346 /* Update vectorial force */
347 fix0 = _mm256_add_pd(fix0,tx);
348 fiy0 = _mm256_add_pd(fiy0,ty);
349 fiz0 = _mm256_add_pd(fiz0,tz);
351 fjx0 = _mm256_add_pd(fjx0,tx);
352 fjy0 = _mm256_add_pd(fjy0,ty);
353 fjz0 = _mm256_add_pd(fjz0,tz);
355 /**************************
356 * CALCULATE INTERACTIONS *
357 **************************/
359 r11 = _mm256_mul_pd(rsq11,rinv11);
361 /* EWALD ELECTROSTATICS */
363 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
364 ewrt = _mm256_mul_pd(r11,ewtabscale);
365 ewitab = _mm256_cvttpd_epi32(ewrt);
366 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
367 ewitab = _mm_slli_epi32(ewitab,2);
368 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
369 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
370 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
371 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
372 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
373 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
374 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
375 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(rinv11,velec));
376 felec = _mm256_mul_pd(_mm256_mul_pd(qq11,rinv11),_mm256_sub_pd(rinvsq11,felec));
378 /* Update potential sum for this i atom from the interaction with this j atom. */
379 velecsum = _mm256_add_pd(velecsum,velec);
383 /* Calculate temporary vectorial force */
384 tx = _mm256_mul_pd(fscal,dx11);
385 ty = _mm256_mul_pd(fscal,dy11);
386 tz = _mm256_mul_pd(fscal,dz11);
388 /* Update vectorial force */
389 fix1 = _mm256_add_pd(fix1,tx);
390 fiy1 = _mm256_add_pd(fiy1,ty);
391 fiz1 = _mm256_add_pd(fiz1,tz);
393 fjx1 = _mm256_add_pd(fjx1,tx);
394 fjy1 = _mm256_add_pd(fjy1,ty);
395 fjz1 = _mm256_add_pd(fjz1,tz);
397 /**************************
398 * CALCULATE INTERACTIONS *
399 **************************/
401 r12 = _mm256_mul_pd(rsq12,rinv12);
403 /* EWALD ELECTROSTATICS */
405 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
406 ewrt = _mm256_mul_pd(r12,ewtabscale);
407 ewitab = _mm256_cvttpd_epi32(ewrt);
408 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
409 ewitab = _mm_slli_epi32(ewitab,2);
410 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
411 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
412 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
413 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
414 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
415 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
416 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
417 velec = _mm256_mul_pd(qq12,_mm256_sub_pd(rinv12,velec));
418 felec = _mm256_mul_pd(_mm256_mul_pd(qq12,rinv12),_mm256_sub_pd(rinvsq12,felec));
420 /* Update potential sum for this i atom from the interaction with this j atom. */
421 velecsum = _mm256_add_pd(velecsum,velec);
425 /* Calculate temporary vectorial force */
426 tx = _mm256_mul_pd(fscal,dx12);
427 ty = _mm256_mul_pd(fscal,dy12);
428 tz = _mm256_mul_pd(fscal,dz12);
430 /* Update vectorial force */
431 fix1 = _mm256_add_pd(fix1,tx);
432 fiy1 = _mm256_add_pd(fiy1,ty);
433 fiz1 = _mm256_add_pd(fiz1,tz);
435 fjx2 = _mm256_add_pd(fjx2,tx);
436 fjy2 = _mm256_add_pd(fjy2,ty);
437 fjz2 = _mm256_add_pd(fjz2,tz);
439 /**************************
440 * CALCULATE INTERACTIONS *
441 **************************/
443 r13 = _mm256_mul_pd(rsq13,rinv13);
445 /* EWALD ELECTROSTATICS */
447 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
448 ewrt = _mm256_mul_pd(r13,ewtabscale);
449 ewitab = _mm256_cvttpd_epi32(ewrt);
450 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
451 ewitab = _mm_slli_epi32(ewitab,2);
452 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
453 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
454 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
455 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
456 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
457 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
458 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
459 velec = _mm256_mul_pd(qq13,_mm256_sub_pd(rinv13,velec));
460 felec = _mm256_mul_pd(_mm256_mul_pd(qq13,rinv13),_mm256_sub_pd(rinvsq13,felec));
462 /* Update potential sum for this i atom from the interaction with this j atom. */
463 velecsum = _mm256_add_pd(velecsum,velec);
467 /* Calculate temporary vectorial force */
468 tx = _mm256_mul_pd(fscal,dx13);
469 ty = _mm256_mul_pd(fscal,dy13);
470 tz = _mm256_mul_pd(fscal,dz13);
472 /* Update vectorial force */
473 fix1 = _mm256_add_pd(fix1,tx);
474 fiy1 = _mm256_add_pd(fiy1,ty);
475 fiz1 = _mm256_add_pd(fiz1,tz);
477 fjx3 = _mm256_add_pd(fjx3,tx);
478 fjy3 = _mm256_add_pd(fjy3,ty);
479 fjz3 = _mm256_add_pd(fjz3,tz);
481 /**************************
482 * CALCULATE INTERACTIONS *
483 **************************/
485 r21 = _mm256_mul_pd(rsq21,rinv21);
487 /* EWALD ELECTROSTATICS */
489 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
490 ewrt = _mm256_mul_pd(r21,ewtabscale);
491 ewitab = _mm256_cvttpd_epi32(ewrt);
492 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
493 ewitab = _mm_slli_epi32(ewitab,2);
494 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
495 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
496 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
497 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
498 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
499 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
500 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
501 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(rinv21,velec));
502 felec = _mm256_mul_pd(_mm256_mul_pd(qq21,rinv21),_mm256_sub_pd(rinvsq21,felec));
504 /* Update potential sum for this i atom from the interaction with this j atom. */
505 velecsum = _mm256_add_pd(velecsum,velec);
509 /* Calculate temporary vectorial force */
510 tx = _mm256_mul_pd(fscal,dx21);
511 ty = _mm256_mul_pd(fscal,dy21);
512 tz = _mm256_mul_pd(fscal,dz21);
514 /* Update vectorial force */
515 fix2 = _mm256_add_pd(fix2,tx);
516 fiy2 = _mm256_add_pd(fiy2,ty);
517 fiz2 = _mm256_add_pd(fiz2,tz);
519 fjx1 = _mm256_add_pd(fjx1,tx);
520 fjy1 = _mm256_add_pd(fjy1,ty);
521 fjz1 = _mm256_add_pd(fjz1,tz);
523 /**************************
524 * CALCULATE INTERACTIONS *
525 **************************/
527 r22 = _mm256_mul_pd(rsq22,rinv22);
529 /* EWALD ELECTROSTATICS */
531 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
532 ewrt = _mm256_mul_pd(r22,ewtabscale);
533 ewitab = _mm256_cvttpd_epi32(ewrt);
534 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
535 ewitab = _mm_slli_epi32(ewitab,2);
536 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
537 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
538 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
539 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
540 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
541 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
542 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
543 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(rinv22,velec));
544 felec = _mm256_mul_pd(_mm256_mul_pd(qq22,rinv22),_mm256_sub_pd(rinvsq22,felec));
546 /* Update potential sum for this i atom from the interaction with this j atom. */
547 velecsum = _mm256_add_pd(velecsum,velec);
551 /* Calculate temporary vectorial force */
552 tx = _mm256_mul_pd(fscal,dx22);
553 ty = _mm256_mul_pd(fscal,dy22);
554 tz = _mm256_mul_pd(fscal,dz22);
556 /* Update vectorial force */
557 fix2 = _mm256_add_pd(fix2,tx);
558 fiy2 = _mm256_add_pd(fiy2,ty);
559 fiz2 = _mm256_add_pd(fiz2,tz);
561 fjx2 = _mm256_add_pd(fjx2,tx);
562 fjy2 = _mm256_add_pd(fjy2,ty);
563 fjz2 = _mm256_add_pd(fjz2,tz);
565 /**************************
566 * CALCULATE INTERACTIONS *
567 **************************/
569 r23 = _mm256_mul_pd(rsq23,rinv23);
571 /* EWALD ELECTROSTATICS */
573 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
574 ewrt = _mm256_mul_pd(r23,ewtabscale);
575 ewitab = _mm256_cvttpd_epi32(ewrt);
576 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
577 ewitab = _mm_slli_epi32(ewitab,2);
578 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
579 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
580 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
581 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
582 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
583 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
584 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
585 velec = _mm256_mul_pd(qq23,_mm256_sub_pd(rinv23,velec));
586 felec = _mm256_mul_pd(_mm256_mul_pd(qq23,rinv23),_mm256_sub_pd(rinvsq23,felec));
588 /* Update potential sum for this i atom from the interaction with this j atom. */
589 velecsum = _mm256_add_pd(velecsum,velec);
593 /* Calculate temporary vectorial force */
594 tx = _mm256_mul_pd(fscal,dx23);
595 ty = _mm256_mul_pd(fscal,dy23);
596 tz = _mm256_mul_pd(fscal,dz23);
598 /* Update vectorial force */
599 fix2 = _mm256_add_pd(fix2,tx);
600 fiy2 = _mm256_add_pd(fiy2,ty);
601 fiz2 = _mm256_add_pd(fiz2,tz);
603 fjx3 = _mm256_add_pd(fjx3,tx);
604 fjy3 = _mm256_add_pd(fjy3,ty);
605 fjz3 = _mm256_add_pd(fjz3,tz);
607 /**************************
608 * CALCULATE INTERACTIONS *
609 **************************/
611 r31 = _mm256_mul_pd(rsq31,rinv31);
613 /* EWALD ELECTROSTATICS */
615 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
616 ewrt = _mm256_mul_pd(r31,ewtabscale);
617 ewitab = _mm256_cvttpd_epi32(ewrt);
618 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
619 ewitab = _mm_slli_epi32(ewitab,2);
620 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
621 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
622 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
623 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
624 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
625 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
626 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
627 velec = _mm256_mul_pd(qq31,_mm256_sub_pd(rinv31,velec));
628 felec = _mm256_mul_pd(_mm256_mul_pd(qq31,rinv31),_mm256_sub_pd(rinvsq31,felec));
630 /* Update potential sum for this i atom from the interaction with this j atom. */
631 velecsum = _mm256_add_pd(velecsum,velec);
635 /* Calculate temporary vectorial force */
636 tx = _mm256_mul_pd(fscal,dx31);
637 ty = _mm256_mul_pd(fscal,dy31);
638 tz = _mm256_mul_pd(fscal,dz31);
640 /* Update vectorial force */
641 fix3 = _mm256_add_pd(fix3,tx);
642 fiy3 = _mm256_add_pd(fiy3,ty);
643 fiz3 = _mm256_add_pd(fiz3,tz);
645 fjx1 = _mm256_add_pd(fjx1,tx);
646 fjy1 = _mm256_add_pd(fjy1,ty);
647 fjz1 = _mm256_add_pd(fjz1,tz);
649 /**************************
650 * CALCULATE INTERACTIONS *
651 **************************/
653 r32 = _mm256_mul_pd(rsq32,rinv32);
655 /* EWALD ELECTROSTATICS */
657 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
658 ewrt = _mm256_mul_pd(r32,ewtabscale);
659 ewitab = _mm256_cvttpd_epi32(ewrt);
660 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
661 ewitab = _mm_slli_epi32(ewitab,2);
662 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
663 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
664 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
665 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
666 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
667 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
668 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
669 velec = _mm256_mul_pd(qq32,_mm256_sub_pd(rinv32,velec));
670 felec = _mm256_mul_pd(_mm256_mul_pd(qq32,rinv32),_mm256_sub_pd(rinvsq32,felec));
672 /* Update potential sum for this i atom from the interaction with this j atom. */
673 velecsum = _mm256_add_pd(velecsum,velec);
677 /* Calculate temporary vectorial force */
678 tx = _mm256_mul_pd(fscal,dx32);
679 ty = _mm256_mul_pd(fscal,dy32);
680 tz = _mm256_mul_pd(fscal,dz32);
682 /* Update vectorial force */
683 fix3 = _mm256_add_pd(fix3,tx);
684 fiy3 = _mm256_add_pd(fiy3,ty);
685 fiz3 = _mm256_add_pd(fiz3,tz);
687 fjx2 = _mm256_add_pd(fjx2,tx);
688 fjy2 = _mm256_add_pd(fjy2,ty);
689 fjz2 = _mm256_add_pd(fjz2,tz);
691 /**************************
692 * CALCULATE INTERACTIONS *
693 **************************/
695 r33 = _mm256_mul_pd(rsq33,rinv33);
697 /* EWALD ELECTROSTATICS */
699 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
700 ewrt = _mm256_mul_pd(r33,ewtabscale);
701 ewitab = _mm256_cvttpd_epi32(ewrt);
702 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
703 ewitab = _mm_slli_epi32(ewitab,2);
704 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
705 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
706 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
707 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
708 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
709 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
710 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
711 velec = _mm256_mul_pd(qq33,_mm256_sub_pd(rinv33,velec));
712 felec = _mm256_mul_pd(_mm256_mul_pd(qq33,rinv33),_mm256_sub_pd(rinvsq33,felec));
714 /* Update potential sum for this i atom from the interaction with this j atom. */
715 velecsum = _mm256_add_pd(velecsum,velec);
719 /* Calculate temporary vectorial force */
720 tx = _mm256_mul_pd(fscal,dx33);
721 ty = _mm256_mul_pd(fscal,dy33);
722 tz = _mm256_mul_pd(fscal,dz33);
724 /* Update vectorial force */
725 fix3 = _mm256_add_pd(fix3,tx);
726 fiy3 = _mm256_add_pd(fiy3,ty);
727 fiz3 = _mm256_add_pd(fiz3,tz);
729 fjx3 = _mm256_add_pd(fjx3,tx);
730 fjy3 = _mm256_add_pd(fjy3,ty);
731 fjz3 = _mm256_add_pd(fjz3,tz);
733 fjptrA = f+j_coord_offsetA;
734 fjptrB = f+j_coord_offsetB;
735 fjptrC = f+j_coord_offsetC;
736 fjptrD = f+j_coord_offsetD;
738 gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
739 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
740 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
742 /* Inner loop uses 404 flops */
748 /* Get j neighbor index, and coordinate index */
749 jnrlistA = jjnr[jidx];
750 jnrlistB = jjnr[jidx+1];
751 jnrlistC = jjnr[jidx+2];
752 jnrlistD = jjnr[jidx+3];
753 /* Sign of each element will be negative for non-real atoms.
754 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
755 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
757 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
759 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
760 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
761 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
763 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
764 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
765 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
766 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
767 j_coord_offsetA = DIM*jnrA;
768 j_coord_offsetB = DIM*jnrB;
769 j_coord_offsetC = DIM*jnrC;
770 j_coord_offsetD = DIM*jnrD;
772 /* load j atom coordinates */
773 gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
774 x+j_coord_offsetC,x+j_coord_offsetD,
775 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
776 &jy2,&jz2,&jx3,&jy3,&jz3);
778 /* Calculate displacement vector */
779 dx00 = _mm256_sub_pd(ix0,jx0);
780 dy00 = _mm256_sub_pd(iy0,jy0);
781 dz00 = _mm256_sub_pd(iz0,jz0);
782 dx11 = _mm256_sub_pd(ix1,jx1);
783 dy11 = _mm256_sub_pd(iy1,jy1);
784 dz11 = _mm256_sub_pd(iz1,jz1);
785 dx12 = _mm256_sub_pd(ix1,jx2);
786 dy12 = _mm256_sub_pd(iy1,jy2);
787 dz12 = _mm256_sub_pd(iz1,jz2);
788 dx13 = _mm256_sub_pd(ix1,jx3);
789 dy13 = _mm256_sub_pd(iy1,jy3);
790 dz13 = _mm256_sub_pd(iz1,jz3);
791 dx21 = _mm256_sub_pd(ix2,jx1);
792 dy21 = _mm256_sub_pd(iy2,jy1);
793 dz21 = _mm256_sub_pd(iz2,jz1);
794 dx22 = _mm256_sub_pd(ix2,jx2);
795 dy22 = _mm256_sub_pd(iy2,jy2);
796 dz22 = _mm256_sub_pd(iz2,jz2);
797 dx23 = _mm256_sub_pd(ix2,jx3);
798 dy23 = _mm256_sub_pd(iy2,jy3);
799 dz23 = _mm256_sub_pd(iz2,jz3);
800 dx31 = _mm256_sub_pd(ix3,jx1);
801 dy31 = _mm256_sub_pd(iy3,jy1);
802 dz31 = _mm256_sub_pd(iz3,jz1);
803 dx32 = _mm256_sub_pd(ix3,jx2);
804 dy32 = _mm256_sub_pd(iy3,jy2);
805 dz32 = _mm256_sub_pd(iz3,jz2);
806 dx33 = _mm256_sub_pd(ix3,jx3);
807 dy33 = _mm256_sub_pd(iy3,jy3);
808 dz33 = _mm256_sub_pd(iz3,jz3);
810 /* Calculate squared distance and things based on it */
811 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
812 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
813 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
814 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
815 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
816 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
817 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
818 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
819 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
820 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
822 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
823 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
824 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
825 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
826 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
827 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
828 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
829 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
830 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
832 rinvsq00 = gmx_mm256_inv_pd(rsq00);
833 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
834 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
835 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
836 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
837 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
838 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
839 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
840 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
841 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
843 fjx0 = _mm256_setzero_pd();
844 fjy0 = _mm256_setzero_pd();
845 fjz0 = _mm256_setzero_pd();
846 fjx1 = _mm256_setzero_pd();
847 fjy1 = _mm256_setzero_pd();
848 fjz1 = _mm256_setzero_pd();
849 fjx2 = _mm256_setzero_pd();
850 fjy2 = _mm256_setzero_pd();
851 fjz2 = _mm256_setzero_pd();
852 fjx3 = _mm256_setzero_pd();
853 fjy3 = _mm256_setzero_pd();
854 fjz3 = _mm256_setzero_pd();
856 /**************************
857 * CALCULATE INTERACTIONS *
858 **************************/
860 /* LENNARD-JONES DISPERSION/REPULSION */
862 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
863 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
864 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
865 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
866 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
868 /* Update potential sum for this i atom from the interaction with this j atom. */
869 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
870 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
874 fscal = _mm256_andnot_pd(dummy_mask,fscal);
876 /* Calculate temporary vectorial force */
877 tx = _mm256_mul_pd(fscal,dx00);
878 ty = _mm256_mul_pd(fscal,dy00);
879 tz = _mm256_mul_pd(fscal,dz00);
881 /* Update vectorial force */
882 fix0 = _mm256_add_pd(fix0,tx);
883 fiy0 = _mm256_add_pd(fiy0,ty);
884 fiz0 = _mm256_add_pd(fiz0,tz);
886 fjx0 = _mm256_add_pd(fjx0,tx);
887 fjy0 = _mm256_add_pd(fjy0,ty);
888 fjz0 = _mm256_add_pd(fjz0,tz);
890 /**************************
891 * CALCULATE INTERACTIONS *
892 **************************/
894 r11 = _mm256_mul_pd(rsq11,rinv11);
895 r11 = _mm256_andnot_pd(dummy_mask,r11);
897 /* EWALD ELECTROSTATICS */
899 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
900 ewrt = _mm256_mul_pd(r11,ewtabscale);
901 ewitab = _mm256_cvttpd_epi32(ewrt);
902 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
903 ewitab = _mm_slli_epi32(ewitab,2);
904 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
905 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
906 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
907 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
908 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
909 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
910 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
911 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(rinv11,velec));
912 felec = _mm256_mul_pd(_mm256_mul_pd(qq11,rinv11),_mm256_sub_pd(rinvsq11,felec));
914 /* Update potential sum for this i atom from the interaction with this j atom. */
915 velec = _mm256_andnot_pd(dummy_mask,velec);
916 velecsum = _mm256_add_pd(velecsum,velec);
920 fscal = _mm256_andnot_pd(dummy_mask,fscal);
922 /* Calculate temporary vectorial force */
923 tx = _mm256_mul_pd(fscal,dx11);
924 ty = _mm256_mul_pd(fscal,dy11);
925 tz = _mm256_mul_pd(fscal,dz11);
927 /* Update vectorial force */
928 fix1 = _mm256_add_pd(fix1,tx);
929 fiy1 = _mm256_add_pd(fiy1,ty);
930 fiz1 = _mm256_add_pd(fiz1,tz);
932 fjx1 = _mm256_add_pd(fjx1,tx);
933 fjy1 = _mm256_add_pd(fjy1,ty);
934 fjz1 = _mm256_add_pd(fjz1,tz);
936 /**************************
937 * CALCULATE INTERACTIONS *
938 **************************/
940 r12 = _mm256_mul_pd(rsq12,rinv12);
941 r12 = _mm256_andnot_pd(dummy_mask,r12);
943 /* EWALD ELECTROSTATICS */
945 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
946 ewrt = _mm256_mul_pd(r12,ewtabscale);
947 ewitab = _mm256_cvttpd_epi32(ewrt);
948 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
949 ewitab = _mm_slli_epi32(ewitab,2);
950 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
951 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
952 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
953 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
954 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
955 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
956 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
957 velec = _mm256_mul_pd(qq12,_mm256_sub_pd(rinv12,velec));
958 felec = _mm256_mul_pd(_mm256_mul_pd(qq12,rinv12),_mm256_sub_pd(rinvsq12,felec));
960 /* Update potential sum for this i atom from the interaction with this j atom. */
961 velec = _mm256_andnot_pd(dummy_mask,velec);
962 velecsum = _mm256_add_pd(velecsum,velec);
966 fscal = _mm256_andnot_pd(dummy_mask,fscal);
968 /* Calculate temporary vectorial force */
969 tx = _mm256_mul_pd(fscal,dx12);
970 ty = _mm256_mul_pd(fscal,dy12);
971 tz = _mm256_mul_pd(fscal,dz12);
973 /* Update vectorial force */
974 fix1 = _mm256_add_pd(fix1,tx);
975 fiy1 = _mm256_add_pd(fiy1,ty);
976 fiz1 = _mm256_add_pd(fiz1,tz);
978 fjx2 = _mm256_add_pd(fjx2,tx);
979 fjy2 = _mm256_add_pd(fjy2,ty);
980 fjz2 = _mm256_add_pd(fjz2,tz);
982 /**************************
983 * CALCULATE INTERACTIONS *
984 **************************/
986 r13 = _mm256_mul_pd(rsq13,rinv13);
987 r13 = _mm256_andnot_pd(dummy_mask,r13);
989 /* EWALD ELECTROSTATICS */
991 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
992 ewrt = _mm256_mul_pd(r13,ewtabscale);
993 ewitab = _mm256_cvttpd_epi32(ewrt);
994 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
995 ewitab = _mm_slli_epi32(ewitab,2);
996 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
997 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
998 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
999 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1000 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1001 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1002 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1003 velec = _mm256_mul_pd(qq13,_mm256_sub_pd(rinv13,velec));
1004 felec = _mm256_mul_pd(_mm256_mul_pd(qq13,rinv13),_mm256_sub_pd(rinvsq13,felec));
1006 /* Update potential sum for this i atom from the interaction with this j atom. */
1007 velec = _mm256_andnot_pd(dummy_mask,velec);
1008 velecsum = _mm256_add_pd(velecsum,velec);
1012 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1014 /* Calculate temporary vectorial force */
1015 tx = _mm256_mul_pd(fscal,dx13);
1016 ty = _mm256_mul_pd(fscal,dy13);
1017 tz = _mm256_mul_pd(fscal,dz13);
1019 /* Update vectorial force */
1020 fix1 = _mm256_add_pd(fix1,tx);
1021 fiy1 = _mm256_add_pd(fiy1,ty);
1022 fiz1 = _mm256_add_pd(fiz1,tz);
1024 fjx3 = _mm256_add_pd(fjx3,tx);
1025 fjy3 = _mm256_add_pd(fjy3,ty);
1026 fjz3 = _mm256_add_pd(fjz3,tz);
1028 /**************************
1029 * CALCULATE INTERACTIONS *
1030 **************************/
1032 r21 = _mm256_mul_pd(rsq21,rinv21);
1033 r21 = _mm256_andnot_pd(dummy_mask,r21);
1035 /* EWALD ELECTROSTATICS */
1037 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1038 ewrt = _mm256_mul_pd(r21,ewtabscale);
1039 ewitab = _mm256_cvttpd_epi32(ewrt);
1040 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1041 ewitab = _mm_slli_epi32(ewitab,2);
1042 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1043 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1044 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1045 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1046 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1047 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1048 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1049 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(rinv21,velec));
1050 felec = _mm256_mul_pd(_mm256_mul_pd(qq21,rinv21),_mm256_sub_pd(rinvsq21,felec));
1052 /* Update potential sum for this i atom from the interaction with this j atom. */
1053 velec = _mm256_andnot_pd(dummy_mask,velec);
1054 velecsum = _mm256_add_pd(velecsum,velec);
1058 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1060 /* Calculate temporary vectorial force */
1061 tx = _mm256_mul_pd(fscal,dx21);
1062 ty = _mm256_mul_pd(fscal,dy21);
1063 tz = _mm256_mul_pd(fscal,dz21);
1065 /* Update vectorial force */
1066 fix2 = _mm256_add_pd(fix2,tx);
1067 fiy2 = _mm256_add_pd(fiy2,ty);
1068 fiz2 = _mm256_add_pd(fiz2,tz);
1070 fjx1 = _mm256_add_pd(fjx1,tx);
1071 fjy1 = _mm256_add_pd(fjy1,ty);
1072 fjz1 = _mm256_add_pd(fjz1,tz);
1074 /**************************
1075 * CALCULATE INTERACTIONS *
1076 **************************/
1078 r22 = _mm256_mul_pd(rsq22,rinv22);
1079 r22 = _mm256_andnot_pd(dummy_mask,r22);
1081 /* EWALD ELECTROSTATICS */
1083 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1084 ewrt = _mm256_mul_pd(r22,ewtabscale);
1085 ewitab = _mm256_cvttpd_epi32(ewrt);
1086 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1087 ewitab = _mm_slli_epi32(ewitab,2);
1088 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1089 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1090 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1091 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1092 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1093 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1094 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1095 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(rinv22,velec));
1096 felec = _mm256_mul_pd(_mm256_mul_pd(qq22,rinv22),_mm256_sub_pd(rinvsq22,felec));
1098 /* Update potential sum for this i atom from the interaction with this j atom. */
1099 velec = _mm256_andnot_pd(dummy_mask,velec);
1100 velecsum = _mm256_add_pd(velecsum,velec);
1104 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1106 /* Calculate temporary vectorial force */
1107 tx = _mm256_mul_pd(fscal,dx22);
1108 ty = _mm256_mul_pd(fscal,dy22);
1109 tz = _mm256_mul_pd(fscal,dz22);
1111 /* Update vectorial force */
1112 fix2 = _mm256_add_pd(fix2,tx);
1113 fiy2 = _mm256_add_pd(fiy2,ty);
1114 fiz2 = _mm256_add_pd(fiz2,tz);
1116 fjx2 = _mm256_add_pd(fjx2,tx);
1117 fjy2 = _mm256_add_pd(fjy2,ty);
1118 fjz2 = _mm256_add_pd(fjz2,tz);
1120 /**************************
1121 * CALCULATE INTERACTIONS *
1122 **************************/
1124 r23 = _mm256_mul_pd(rsq23,rinv23);
1125 r23 = _mm256_andnot_pd(dummy_mask,r23);
1127 /* EWALD ELECTROSTATICS */
1129 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1130 ewrt = _mm256_mul_pd(r23,ewtabscale);
1131 ewitab = _mm256_cvttpd_epi32(ewrt);
1132 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1133 ewitab = _mm_slli_epi32(ewitab,2);
1134 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1135 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1136 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1137 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1138 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1139 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1140 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1141 velec = _mm256_mul_pd(qq23,_mm256_sub_pd(rinv23,velec));
1142 felec = _mm256_mul_pd(_mm256_mul_pd(qq23,rinv23),_mm256_sub_pd(rinvsq23,felec));
1144 /* Update potential sum for this i atom from the interaction with this j atom. */
1145 velec = _mm256_andnot_pd(dummy_mask,velec);
1146 velecsum = _mm256_add_pd(velecsum,velec);
1150 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1152 /* Calculate temporary vectorial force */
1153 tx = _mm256_mul_pd(fscal,dx23);
1154 ty = _mm256_mul_pd(fscal,dy23);
1155 tz = _mm256_mul_pd(fscal,dz23);
1157 /* Update vectorial force */
1158 fix2 = _mm256_add_pd(fix2,tx);
1159 fiy2 = _mm256_add_pd(fiy2,ty);
1160 fiz2 = _mm256_add_pd(fiz2,tz);
1162 fjx3 = _mm256_add_pd(fjx3,tx);
1163 fjy3 = _mm256_add_pd(fjy3,ty);
1164 fjz3 = _mm256_add_pd(fjz3,tz);
1166 /**************************
1167 * CALCULATE INTERACTIONS *
1168 **************************/
1170 r31 = _mm256_mul_pd(rsq31,rinv31);
1171 r31 = _mm256_andnot_pd(dummy_mask,r31);
1173 /* EWALD ELECTROSTATICS */
1175 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1176 ewrt = _mm256_mul_pd(r31,ewtabscale);
1177 ewitab = _mm256_cvttpd_epi32(ewrt);
1178 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1179 ewitab = _mm_slli_epi32(ewitab,2);
1180 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1181 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1182 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1183 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1184 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1185 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1186 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1187 velec = _mm256_mul_pd(qq31,_mm256_sub_pd(rinv31,velec));
1188 felec = _mm256_mul_pd(_mm256_mul_pd(qq31,rinv31),_mm256_sub_pd(rinvsq31,felec));
1190 /* Update potential sum for this i atom from the interaction with this j atom. */
1191 velec = _mm256_andnot_pd(dummy_mask,velec);
1192 velecsum = _mm256_add_pd(velecsum,velec);
1196 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1198 /* Calculate temporary vectorial force */
1199 tx = _mm256_mul_pd(fscal,dx31);
1200 ty = _mm256_mul_pd(fscal,dy31);
1201 tz = _mm256_mul_pd(fscal,dz31);
1203 /* Update vectorial force */
1204 fix3 = _mm256_add_pd(fix3,tx);
1205 fiy3 = _mm256_add_pd(fiy3,ty);
1206 fiz3 = _mm256_add_pd(fiz3,tz);
1208 fjx1 = _mm256_add_pd(fjx1,tx);
1209 fjy1 = _mm256_add_pd(fjy1,ty);
1210 fjz1 = _mm256_add_pd(fjz1,tz);
1212 /**************************
1213 * CALCULATE INTERACTIONS *
1214 **************************/
1216 r32 = _mm256_mul_pd(rsq32,rinv32);
1217 r32 = _mm256_andnot_pd(dummy_mask,r32);
1219 /* EWALD ELECTROSTATICS */
1221 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1222 ewrt = _mm256_mul_pd(r32,ewtabscale);
1223 ewitab = _mm256_cvttpd_epi32(ewrt);
1224 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1225 ewitab = _mm_slli_epi32(ewitab,2);
1226 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1227 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1228 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1229 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1230 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1231 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1232 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1233 velec = _mm256_mul_pd(qq32,_mm256_sub_pd(rinv32,velec));
1234 felec = _mm256_mul_pd(_mm256_mul_pd(qq32,rinv32),_mm256_sub_pd(rinvsq32,felec));
1236 /* Update potential sum for this i atom from the interaction with this j atom. */
1237 velec = _mm256_andnot_pd(dummy_mask,velec);
1238 velecsum = _mm256_add_pd(velecsum,velec);
1242 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1244 /* Calculate temporary vectorial force */
1245 tx = _mm256_mul_pd(fscal,dx32);
1246 ty = _mm256_mul_pd(fscal,dy32);
1247 tz = _mm256_mul_pd(fscal,dz32);
1249 /* Update vectorial force */
1250 fix3 = _mm256_add_pd(fix3,tx);
1251 fiy3 = _mm256_add_pd(fiy3,ty);
1252 fiz3 = _mm256_add_pd(fiz3,tz);
1254 fjx2 = _mm256_add_pd(fjx2,tx);
1255 fjy2 = _mm256_add_pd(fjy2,ty);
1256 fjz2 = _mm256_add_pd(fjz2,tz);
1258 /**************************
1259 * CALCULATE INTERACTIONS *
1260 **************************/
1262 r33 = _mm256_mul_pd(rsq33,rinv33);
1263 r33 = _mm256_andnot_pd(dummy_mask,r33);
1265 /* EWALD ELECTROSTATICS */
1267 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1268 ewrt = _mm256_mul_pd(r33,ewtabscale);
1269 ewitab = _mm256_cvttpd_epi32(ewrt);
1270 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1271 ewitab = _mm_slli_epi32(ewitab,2);
1272 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1273 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1274 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1275 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1276 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1277 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1278 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1279 velec = _mm256_mul_pd(qq33,_mm256_sub_pd(rinv33,velec));
1280 felec = _mm256_mul_pd(_mm256_mul_pd(qq33,rinv33),_mm256_sub_pd(rinvsq33,felec));
1282 /* Update potential sum for this i atom from the interaction with this j atom. */
1283 velec = _mm256_andnot_pd(dummy_mask,velec);
1284 velecsum = _mm256_add_pd(velecsum,velec);
1288 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1290 /* Calculate temporary vectorial force */
1291 tx = _mm256_mul_pd(fscal,dx33);
1292 ty = _mm256_mul_pd(fscal,dy33);
1293 tz = _mm256_mul_pd(fscal,dz33);
1295 /* Update vectorial force */
1296 fix3 = _mm256_add_pd(fix3,tx);
1297 fiy3 = _mm256_add_pd(fiy3,ty);
1298 fiz3 = _mm256_add_pd(fiz3,tz);
1300 fjx3 = _mm256_add_pd(fjx3,tx);
1301 fjy3 = _mm256_add_pd(fjy3,ty);
1302 fjz3 = _mm256_add_pd(fjz3,tz);
1304 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1305 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1306 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1307 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1309 gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1310 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1311 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1313 /* Inner loop uses 413 flops */
1316 /* End of innermost loop */
1318 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1319 f+i_coord_offset,fshift+i_shift_offset);
1322 /* Update potential energies */
1323 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1324 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1326 /* Increment number of inner iterations */
1327 inneriter += j_index_end - j_index_start;
1329 /* Outer loop uses 26 flops */
1332 /* Increment number of outer iterations */
1335 /* Update outer/inner flops */
1337 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*413);
1340 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4W4_F_avx_256_double
1341 * Electrostatics interaction: Ewald
1342 * VdW interaction: LennardJones
1343 * Geometry: Water4-Water4
1344 * Calculate force/pot: Force
1347 nb_kernel_ElecEw_VdwLJ_GeomW4W4_F_avx_256_double
1348 (t_nblist * gmx_restrict nlist,
1349 rvec * gmx_restrict xx,
1350 rvec * gmx_restrict ff,
1351 t_forcerec * gmx_restrict fr,
1352 t_mdatoms * gmx_restrict mdatoms,
1353 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1354 t_nrnb * gmx_restrict nrnb)
1356 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1357 * just 0 for non-waters.
1358 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
1359 * jnr indices corresponding to data put in the four positions in the SIMD register.
1361 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1362 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1363 int jnrA,jnrB,jnrC,jnrD;
1364 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1365 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1366 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1367 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1368 real rcutoff_scalar;
1369 real *shiftvec,*fshift,*x,*f;
1370 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1371 real scratch[4*DIM];
1372 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1373 real * vdwioffsetptr0;
1374 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1375 real * vdwioffsetptr1;
1376 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1377 real * vdwioffsetptr2;
1378 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1379 real * vdwioffsetptr3;
1380 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1381 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1382 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1383 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1384 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1385 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1386 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1387 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1388 __m256d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1389 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1390 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1391 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1392 __m256d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1393 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1394 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1395 __m256d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1396 __m256d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1397 __m256d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1398 __m256d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1399 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
1402 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1405 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
1406 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
1408 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1409 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1411 __m256d dummy_mask,cutoff_mask;
1412 __m128 tmpmask0,tmpmask1;
1413 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1414 __m256d one = _mm256_set1_pd(1.0);
1415 __m256d two = _mm256_set1_pd(2.0);
1421 jindex = nlist->jindex;
1423 shiftidx = nlist->shift;
1425 shiftvec = fr->shift_vec[0];
1426 fshift = fr->fshift[0];
1427 facel = _mm256_set1_pd(fr->epsfac);
1428 charge = mdatoms->chargeA;
1429 nvdwtype = fr->ntype;
1430 vdwparam = fr->nbfp;
1431 vdwtype = mdatoms->typeA;
1433 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
1434 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
1435 beta2 = _mm256_mul_pd(beta,beta);
1436 beta3 = _mm256_mul_pd(beta,beta2);
1438 ewtab = fr->ic->tabq_coul_F;
1439 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
1440 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
1442 /* Setup water-specific parameters */
1443 inr = nlist->iinr[0];
1444 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1445 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1446 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
1447 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1449 jq1 = _mm256_set1_pd(charge[inr+1]);
1450 jq2 = _mm256_set1_pd(charge[inr+2]);
1451 jq3 = _mm256_set1_pd(charge[inr+3]);
1452 vdwjidx0A = 2*vdwtype[inr+0];
1453 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
1454 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
1455 qq11 = _mm256_mul_pd(iq1,jq1);
1456 qq12 = _mm256_mul_pd(iq1,jq2);
1457 qq13 = _mm256_mul_pd(iq1,jq3);
1458 qq21 = _mm256_mul_pd(iq2,jq1);
1459 qq22 = _mm256_mul_pd(iq2,jq2);
1460 qq23 = _mm256_mul_pd(iq2,jq3);
1461 qq31 = _mm256_mul_pd(iq3,jq1);
1462 qq32 = _mm256_mul_pd(iq3,jq2);
1463 qq33 = _mm256_mul_pd(iq3,jq3);
1465 /* Avoid stupid compiler warnings */
1466 jnrA = jnrB = jnrC = jnrD = 0;
1467 j_coord_offsetA = 0;
1468 j_coord_offsetB = 0;
1469 j_coord_offsetC = 0;
1470 j_coord_offsetD = 0;
1475 for(iidx=0;iidx<4*DIM;iidx++)
1477 scratch[iidx] = 0.0;
1480 /* Start outer loop over neighborlists */
1481 for(iidx=0; iidx<nri; iidx++)
1483 /* Load shift vector for this list */
1484 i_shift_offset = DIM*shiftidx[iidx];
1486 /* Load limits for loop over neighbors */
1487 j_index_start = jindex[iidx];
1488 j_index_end = jindex[iidx+1];
1490 /* Get outer coordinate index */
1492 i_coord_offset = DIM*inr;
1494 /* Load i particle coords and add shift vector */
1495 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1496 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1498 fix0 = _mm256_setzero_pd();
1499 fiy0 = _mm256_setzero_pd();
1500 fiz0 = _mm256_setzero_pd();
1501 fix1 = _mm256_setzero_pd();
1502 fiy1 = _mm256_setzero_pd();
1503 fiz1 = _mm256_setzero_pd();
1504 fix2 = _mm256_setzero_pd();
1505 fiy2 = _mm256_setzero_pd();
1506 fiz2 = _mm256_setzero_pd();
1507 fix3 = _mm256_setzero_pd();
1508 fiy3 = _mm256_setzero_pd();
1509 fiz3 = _mm256_setzero_pd();
1511 /* Start inner kernel loop */
1512 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1515 /* Get j neighbor index, and coordinate index */
1517 jnrB = jjnr[jidx+1];
1518 jnrC = jjnr[jidx+2];
1519 jnrD = jjnr[jidx+3];
1520 j_coord_offsetA = DIM*jnrA;
1521 j_coord_offsetB = DIM*jnrB;
1522 j_coord_offsetC = DIM*jnrC;
1523 j_coord_offsetD = DIM*jnrD;
1525 /* load j atom coordinates */
1526 gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1527 x+j_coord_offsetC,x+j_coord_offsetD,
1528 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1529 &jy2,&jz2,&jx3,&jy3,&jz3);
1531 /* Calculate displacement vector */
1532 dx00 = _mm256_sub_pd(ix0,jx0);
1533 dy00 = _mm256_sub_pd(iy0,jy0);
1534 dz00 = _mm256_sub_pd(iz0,jz0);
1535 dx11 = _mm256_sub_pd(ix1,jx1);
1536 dy11 = _mm256_sub_pd(iy1,jy1);
1537 dz11 = _mm256_sub_pd(iz1,jz1);
1538 dx12 = _mm256_sub_pd(ix1,jx2);
1539 dy12 = _mm256_sub_pd(iy1,jy2);
1540 dz12 = _mm256_sub_pd(iz1,jz2);
1541 dx13 = _mm256_sub_pd(ix1,jx3);
1542 dy13 = _mm256_sub_pd(iy1,jy3);
1543 dz13 = _mm256_sub_pd(iz1,jz3);
1544 dx21 = _mm256_sub_pd(ix2,jx1);
1545 dy21 = _mm256_sub_pd(iy2,jy1);
1546 dz21 = _mm256_sub_pd(iz2,jz1);
1547 dx22 = _mm256_sub_pd(ix2,jx2);
1548 dy22 = _mm256_sub_pd(iy2,jy2);
1549 dz22 = _mm256_sub_pd(iz2,jz2);
1550 dx23 = _mm256_sub_pd(ix2,jx3);
1551 dy23 = _mm256_sub_pd(iy2,jy3);
1552 dz23 = _mm256_sub_pd(iz2,jz3);
1553 dx31 = _mm256_sub_pd(ix3,jx1);
1554 dy31 = _mm256_sub_pd(iy3,jy1);
1555 dz31 = _mm256_sub_pd(iz3,jz1);
1556 dx32 = _mm256_sub_pd(ix3,jx2);
1557 dy32 = _mm256_sub_pd(iy3,jy2);
1558 dz32 = _mm256_sub_pd(iz3,jz2);
1559 dx33 = _mm256_sub_pd(ix3,jx3);
1560 dy33 = _mm256_sub_pd(iy3,jy3);
1561 dz33 = _mm256_sub_pd(iz3,jz3);
1563 /* Calculate squared distance and things based on it */
1564 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1565 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1566 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1567 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
1568 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1569 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1570 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
1571 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
1572 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
1573 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
1575 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1576 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1577 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
1578 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1579 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1580 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
1581 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
1582 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
1583 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
1585 rinvsq00 = gmx_mm256_inv_pd(rsq00);
1586 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1587 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1588 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
1589 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1590 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1591 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
1592 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
1593 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
1594 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
1596 fjx0 = _mm256_setzero_pd();
1597 fjy0 = _mm256_setzero_pd();
1598 fjz0 = _mm256_setzero_pd();
1599 fjx1 = _mm256_setzero_pd();
1600 fjy1 = _mm256_setzero_pd();
1601 fjz1 = _mm256_setzero_pd();
1602 fjx2 = _mm256_setzero_pd();
1603 fjy2 = _mm256_setzero_pd();
1604 fjz2 = _mm256_setzero_pd();
1605 fjx3 = _mm256_setzero_pd();
1606 fjy3 = _mm256_setzero_pd();
1607 fjz3 = _mm256_setzero_pd();
1609 /**************************
1610 * CALCULATE INTERACTIONS *
1611 **************************/
1613 /* LENNARD-JONES DISPERSION/REPULSION */
1615 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1616 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1620 /* Calculate temporary vectorial force */
1621 tx = _mm256_mul_pd(fscal,dx00);
1622 ty = _mm256_mul_pd(fscal,dy00);
1623 tz = _mm256_mul_pd(fscal,dz00);
1625 /* Update vectorial force */
1626 fix0 = _mm256_add_pd(fix0,tx);
1627 fiy0 = _mm256_add_pd(fiy0,ty);
1628 fiz0 = _mm256_add_pd(fiz0,tz);
1630 fjx0 = _mm256_add_pd(fjx0,tx);
1631 fjy0 = _mm256_add_pd(fjy0,ty);
1632 fjz0 = _mm256_add_pd(fjz0,tz);
1634 /**************************
1635 * CALCULATE INTERACTIONS *
1636 **************************/
1638 r11 = _mm256_mul_pd(rsq11,rinv11);
1640 /* EWALD ELECTROSTATICS */
1642 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1643 ewrt = _mm256_mul_pd(r11,ewtabscale);
1644 ewitab = _mm256_cvttpd_epi32(ewrt);
1645 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1646 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1647 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1649 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1650 felec = _mm256_mul_pd(_mm256_mul_pd(qq11,rinv11),_mm256_sub_pd(rinvsq11,felec));
1654 /* Calculate temporary vectorial force */
1655 tx = _mm256_mul_pd(fscal,dx11);
1656 ty = _mm256_mul_pd(fscal,dy11);
1657 tz = _mm256_mul_pd(fscal,dz11);
1659 /* Update vectorial force */
1660 fix1 = _mm256_add_pd(fix1,tx);
1661 fiy1 = _mm256_add_pd(fiy1,ty);
1662 fiz1 = _mm256_add_pd(fiz1,tz);
1664 fjx1 = _mm256_add_pd(fjx1,tx);
1665 fjy1 = _mm256_add_pd(fjy1,ty);
1666 fjz1 = _mm256_add_pd(fjz1,tz);
1668 /**************************
1669 * CALCULATE INTERACTIONS *
1670 **************************/
1672 r12 = _mm256_mul_pd(rsq12,rinv12);
1674 /* EWALD ELECTROSTATICS */
1676 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1677 ewrt = _mm256_mul_pd(r12,ewtabscale);
1678 ewitab = _mm256_cvttpd_epi32(ewrt);
1679 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1680 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1681 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1683 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1684 felec = _mm256_mul_pd(_mm256_mul_pd(qq12,rinv12),_mm256_sub_pd(rinvsq12,felec));
1688 /* Calculate temporary vectorial force */
1689 tx = _mm256_mul_pd(fscal,dx12);
1690 ty = _mm256_mul_pd(fscal,dy12);
1691 tz = _mm256_mul_pd(fscal,dz12);
1693 /* Update vectorial force */
1694 fix1 = _mm256_add_pd(fix1,tx);
1695 fiy1 = _mm256_add_pd(fiy1,ty);
1696 fiz1 = _mm256_add_pd(fiz1,tz);
1698 fjx2 = _mm256_add_pd(fjx2,tx);
1699 fjy2 = _mm256_add_pd(fjy2,ty);
1700 fjz2 = _mm256_add_pd(fjz2,tz);
1702 /**************************
1703 * CALCULATE INTERACTIONS *
1704 **************************/
1706 r13 = _mm256_mul_pd(rsq13,rinv13);
1708 /* EWALD ELECTROSTATICS */
1710 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1711 ewrt = _mm256_mul_pd(r13,ewtabscale);
1712 ewitab = _mm256_cvttpd_epi32(ewrt);
1713 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1714 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1715 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1717 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1718 felec = _mm256_mul_pd(_mm256_mul_pd(qq13,rinv13),_mm256_sub_pd(rinvsq13,felec));
1722 /* Calculate temporary vectorial force */
1723 tx = _mm256_mul_pd(fscal,dx13);
1724 ty = _mm256_mul_pd(fscal,dy13);
1725 tz = _mm256_mul_pd(fscal,dz13);
1727 /* Update vectorial force */
1728 fix1 = _mm256_add_pd(fix1,tx);
1729 fiy1 = _mm256_add_pd(fiy1,ty);
1730 fiz1 = _mm256_add_pd(fiz1,tz);
1732 fjx3 = _mm256_add_pd(fjx3,tx);
1733 fjy3 = _mm256_add_pd(fjy3,ty);
1734 fjz3 = _mm256_add_pd(fjz3,tz);
1736 /**************************
1737 * CALCULATE INTERACTIONS *
1738 **************************/
1740 r21 = _mm256_mul_pd(rsq21,rinv21);
1742 /* EWALD ELECTROSTATICS */
1744 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1745 ewrt = _mm256_mul_pd(r21,ewtabscale);
1746 ewitab = _mm256_cvttpd_epi32(ewrt);
1747 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1748 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1749 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1751 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1752 felec = _mm256_mul_pd(_mm256_mul_pd(qq21,rinv21),_mm256_sub_pd(rinvsq21,felec));
1756 /* Calculate temporary vectorial force */
1757 tx = _mm256_mul_pd(fscal,dx21);
1758 ty = _mm256_mul_pd(fscal,dy21);
1759 tz = _mm256_mul_pd(fscal,dz21);
1761 /* Update vectorial force */
1762 fix2 = _mm256_add_pd(fix2,tx);
1763 fiy2 = _mm256_add_pd(fiy2,ty);
1764 fiz2 = _mm256_add_pd(fiz2,tz);
1766 fjx1 = _mm256_add_pd(fjx1,tx);
1767 fjy1 = _mm256_add_pd(fjy1,ty);
1768 fjz1 = _mm256_add_pd(fjz1,tz);
1770 /**************************
1771 * CALCULATE INTERACTIONS *
1772 **************************/
1774 r22 = _mm256_mul_pd(rsq22,rinv22);
1776 /* EWALD ELECTROSTATICS */
1778 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1779 ewrt = _mm256_mul_pd(r22,ewtabscale);
1780 ewitab = _mm256_cvttpd_epi32(ewrt);
1781 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1782 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1783 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1785 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1786 felec = _mm256_mul_pd(_mm256_mul_pd(qq22,rinv22),_mm256_sub_pd(rinvsq22,felec));
1790 /* Calculate temporary vectorial force */
1791 tx = _mm256_mul_pd(fscal,dx22);
1792 ty = _mm256_mul_pd(fscal,dy22);
1793 tz = _mm256_mul_pd(fscal,dz22);
1795 /* Update vectorial force */
1796 fix2 = _mm256_add_pd(fix2,tx);
1797 fiy2 = _mm256_add_pd(fiy2,ty);
1798 fiz2 = _mm256_add_pd(fiz2,tz);
1800 fjx2 = _mm256_add_pd(fjx2,tx);
1801 fjy2 = _mm256_add_pd(fjy2,ty);
1802 fjz2 = _mm256_add_pd(fjz2,tz);
1804 /**************************
1805 * CALCULATE INTERACTIONS *
1806 **************************/
1808 r23 = _mm256_mul_pd(rsq23,rinv23);
1810 /* EWALD ELECTROSTATICS */
1812 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1813 ewrt = _mm256_mul_pd(r23,ewtabscale);
1814 ewitab = _mm256_cvttpd_epi32(ewrt);
1815 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1816 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1817 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1819 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1820 felec = _mm256_mul_pd(_mm256_mul_pd(qq23,rinv23),_mm256_sub_pd(rinvsq23,felec));
1824 /* Calculate temporary vectorial force */
1825 tx = _mm256_mul_pd(fscal,dx23);
1826 ty = _mm256_mul_pd(fscal,dy23);
1827 tz = _mm256_mul_pd(fscal,dz23);
1829 /* Update vectorial force */
1830 fix2 = _mm256_add_pd(fix2,tx);
1831 fiy2 = _mm256_add_pd(fiy2,ty);
1832 fiz2 = _mm256_add_pd(fiz2,tz);
1834 fjx3 = _mm256_add_pd(fjx3,tx);
1835 fjy3 = _mm256_add_pd(fjy3,ty);
1836 fjz3 = _mm256_add_pd(fjz3,tz);
1838 /**************************
1839 * CALCULATE INTERACTIONS *
1840 **************************/
1842 r31 = _mm256_mul_pd(rsq31,rinv31);
1844 /* EWALD ELECTROSTATICS */
1846 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1847 ewrt = _mm256_mul_pd(r31,ewtabscale);
1848 ewitab = _mm256_cvttpd_epi32(ewrt);
1849 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1850 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1851 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1853 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1854 felec = _mm256_mul_pd(_mm256_mul_pd(qq31,rinv31),_mm256_sub_pd(rinvsq31,felec));
1858 /* Calculate temporary vectorial force */
1859 tx = _mm256_mul_pd(fscal,dx31);
1860 ty = _mm256_mul_pd(fscal,dy31);
1861 tz = _mm256_mul_pd(fscal,dz31);
1863 /* Update vectorial force */
1864 fix3 = _mm256_add_pd(fix3,tx);
1865 fiy3 = _mm256_add_pd(fiy3,ty);
1866 fiz3 = _mm256_add_pd(fiz3,tz);
1868 fjx1 = _mm256_add_pd(fjx1,tx);
1869 fjy1 = _mm256_add_pd(fjy1,ty);
1870 fjz1 = _mm256_add_pd(fjz1,tz);
1872 /**************************
1873 * CALCULATE INTERACTIONS *
1874 **************************/
1876 r32 = _mm256_mul_pd(rsq32,rinv32);
1878 /* EWALD ELECTROSTATICS */
1880 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1881 ewrt = _mm256_mul_pd(r32,ewtabscale);
1882 ewitab = _mm256_cvttpd_epi32(ewrt);
1883 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1884 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1885 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1887 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1888 felec = _mm256_mul_pd(_mm256_mul_pd(qq32,rinv32),_mm256_sub_pd(rinvsq32,felec));
1892 /* Calculate temporary vectorial force */
1893 tx = _mm256_mul_pd(fscal,dx32);
1894 ty = _mm256_mul_pd(fscal,dy32);
1895 tz = _mm256_mul_pd(fscal,dz32);
1897 /* Update vectorial force */
1898 fix3 = _mm256_add_pd(fix3,tx);
1899 fiy3 = _mm256_add_pd(fiy3,ty);
1900 fiz3 = _mm256_add_pd(fiz3,tz);
1902 fjx2 = _mm256_add_pd(fjx2,tx);
1903 fjy2 = _mm256_add_pd(fjy2,ty);
1904 fjz2 = _mm256_add_pd(fjz2,tz);
1906 /**************************
1907 * CALCULATE INTERACTIONS *
1908 **************************/
1910 r33 = _mm256_mul_pd(rsq33,rinv33);
1912 /* EWALD ELECTROSTATICS */
1914 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1915 ewrt = _mm256_mul_pd(r33,ewtabscale);
1916 ewitab = _mm256_cvttpd_epi32(ewrt);
1917 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1918 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1919 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1921 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1922 felec = _mm256_mul_pd(_mm256_mul_pd(qq33,rinv33),_mm256_sub_pd(rinvsq33,felec));
1926 /* Calculate temporary vectorial force */
1927 tx = _mm256_mul_pd(fscal,dx33);
1928 ty = _mm256_mul_pd(fscal,dy33);
1929 tz = _mm256_mul_pd(fscal,dz33);
1931 /* Update vectorial force */
1932 fix3 = _mm256_add_pd(fix3,tx);
1933 fiy3 = _mm256_add_pd(fiy3,ty);
1934 fiz3 = _mm256_add_pd(fiz3,tz);
1936 fjx3 = _mm256_add_pd(fjx3,tx);
1937 fjy3 = _mm256_add_pd(fjy3,ty);
1938 fjz3 = _mm256_add_pd(fjz3,tz);
1940 fjptrA = f+j_coord_offsetA;
1941 fjptrB = f+j_coord_offsetB;
1942 fjptrC = f+j_coord_offsetC;
1943 fjptrD = f+j_coord_offsetD;
1945 gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1946 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1947 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1949 /* Inner loop uses 354 flops */
1952 if(jidx<j_index_end)
1955 /* Get j neighbor index, and coordinate index */
1956 jnrlistA = jjnr[jidx];
1957 jnrlistB = jjnr[jidx+1];
1958 jnrlistC = jjnr[jidx+2];
1959 jnrlistD = jjnr[jidx+3];
1960 /* Sign of each element will be negative for non-real atoms.
1961 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1962 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1964 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1966 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1967 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1968 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1970 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1971 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1972 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1973 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1974 j_coord_offsetA = DIM*jnrA;
1975 j_coord_offsetB = DIM*jnrB;
1976 j_coord_offsetC = DIM*jnrC;
1977 j_coord_offsetD = DIM*jnrD;
1979 /* load j atom coordinates */
1980 gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1981 x+j_coord_offsetC,x+j_coord_offsetD,
1982 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1983 &jy2,&jz2,&jx3,&jy3,&jz3);
1985 /* Calculate displacement vector */
1986 dx00 = _mm256_sub_pd(ix0,jx0);
1987 dy00 = _mm256_sub_pd(iy0,jy0);
1988 dz00 = _mm256_sub_pd(iz0,jz0);
1989 dx11 = _mm256_sub_pd(ix1,jx1);
1990 dy11 = _mm256_sub_pd(iy1,jy1);
1991 dz11 = _mm256_sub_pd(iz1,jz1);
1992 dx12 = _mm256_sub_pd(ix1,jx2);
1993 dy12 = _mm256_sub_pd(iy1,jy2);
1994 dz12 = _mm256_sub_pd(iz1,jz2);
1995 dx13 = _mm256_sub_pd(ix1,jx3);
1996 dy13 = _mm256_sub_pd(iy1,jy3);
1997 dz13 = _mm256_sub_pd(iz1,jz3);
1998 dx21 = _mm256_sub_pd(ix2,jx1);
1999 dy21 = _mm256_sub_pd(iy2,jy1);
2000 dz21 = _mm256_sub_pd(iz2,jz1);
2001 dx22 = _mm256_sub_pd(ix2,jx2);
2002 dy22 = _mm256_sub_pd(iy2,jy2);
2003 dz22 = _mm256_sub_pd(iz2,jz2);
2004 dx23 = _mm256_sub_pd(ix2,jx3);
2005 dy23 = _mm256_sub_pd(iy2,jy3);
2006 dz23 = _mm256_sub_pd(iz2,jz3);
2007 dx31 = _mm256_sub_pd(ix3,jx1);
2008 dy31 = _mm256_sub_pd(iy3,jy1);
2009 dz31 = _mm256_sub_pd(iz3,jz1);
2010 dx32 = _mm256_sub_pd(ix3,jx2);
2011 dy32 = _mm256_sub_pd(iy3,jy2);
2012 dz32 = _mm256_sub_pd(iz3,jz2);
2013 dx33 = _mm256_sub_pd(ix3,jx3);
2014 dy33 = _mm256_sub_pd(iy3,jy3);
2015 dz33 = _mm256_sub_pd(iz3,jz3);
2017 /* Calculate squared distance and things based on it */
2018 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
2019 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
2020 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
2021 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
2022 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
2023 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
2024 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
2025 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
2026 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
2027 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
2029 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
2030 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
2031 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
2032 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
2033 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
2034 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
2035 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
2036 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
2037 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
2039 rinvsq00 = gmx_mm256_inv_pd(rsq00);
2040 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
2041 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
2042 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
2043 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
2044 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
2045 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
2046 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
2047 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
2048 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
2050 fjx0 = _mm256_setzero_pd();
2051 fjy0 = _mm256_setzero_pd();
2052 fjz0 = _mm256_setzero_pd();
2053 fjx1 = _mm256_setzero_pd();
2054 fjy1 = _mm256_setzero_pd();
2055 fjz1 = _mm256_setzero_pd();
2056 fjx2 = _mm256_setzero_pd();
2057 fjy2 = _mm256_setzero_pd();
2058 fjz2 = _mm256_setzero_pd();
2059 fjx3 = _mm256_setzero_pd();
2060 fjy3 = _mm256_setzero_pd();
2061 fjz3 = _mm256_setzero_pd();
2063 /**************************
2064 * CALCULATE INTERACTIONS *
2065 **************************/
2067 /* LENNARD-JONES DISPERSION/REPULSION */
2069 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
2070 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
2074 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2076 /* Calculate temporary vectorial force */
2077 tx = _mm256_mul_pd(fscal,dx00);
2078 ty = _mm256_mul_pd(fscal,dy00);
2079 tz = _mm256_mul_pd(fscal,dz00);
2081 /* Update vectorial force */
2082 fix0 = _mm256_add_pd(fix0,tx);
2083 fiy0 = _mm256_add_pd(fiy0,ty);
2084 fiz0 = _mm256_add_pd(fiz0,tz);
2086 fjx0 = _mm256_add_pd(fjx0,tx);
2087 fjy0 = _mm256_add_pd(fjy0,ty);
2088 fjz0 = _mm256_add_pd(fjz0,tz);
2090 /**************************
2091 * CALCULATE INTERACTIONS *
2092 **************************/
2094 r11 = _mm256_mul_pd(rsq11,rinv11);
2095 r11 = _mm256_andnot_pd(dummy_mask,r11);
2097 /* EWALD ELECTROSTATICS */
2099 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2100 ewrt = _mm256_mul_pd(r11,ewtabscale);
2101 ewitab = _mm256_cvttpd_epi32(ewrt);
2102 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2103 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2104 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2106 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2107 felec = _mm256_mul_pd(_mm256_mul_pd(qq11,rinv11),_mm256_sub_pd(rinvsq11,felec));
2111 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2113 /* Calculate temporary vectorial force */
2114 tx = _mm256_mul_pd(fscal,dx11);
2115 ty = _mm256_mul_pd(fscal,dy11);
2116 tz = _mm256_mul_pd(fscal,dz11);
2118 /* Update vectorial force */
2119 fix1 = _mm256_add_pd(fix1,tx);
2120 fiy1 = _mm256_add_pd(fiy1,ty);
2121 fiz1 = _mm256_add_pd(fiz1,tz);
2123 fjx1 = _mm256_add_pd(fjx1,tx);
2124 fjy1 = _mm256_add_pd(fjy1,ty);
2125 fjz1 = _mm256_add_pd(fjz1,tz);
2127 /**************************
2128 * CALCULATE INTERACTIONS *
2129 **************************/
2131 r12 = _mm256_mul_pd(rsq12,rinv12);
2132 r12 = _mm256_andnot_pd(dummy_mask,r12);
2134 /* EWALD ELECTROSTATICS */
2136 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2137 ewrt = _mm256_mul_pd(r12,ewtabscale);
2138 ewitab = _mm256_cvttpd_epi32(ewrt);
2139 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2140 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2141 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2143 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2144 felec = _mm256_mul_pd(_mm256_mul_pd(qq12,rinv12),_mm256_sub_pd(rinvsq12,felec));
2148 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2150 /* Calculate temporary vectorial force */
2151 tx = _mm256_mul_pd(fscal,dx12);
2152 ty = _mm256_mul_pd(fscal,dy12);
2153 tz = _mm256_mul_pd(fscal,dz12);
2155 /* Update vectorial force */
2156 fix1 = _mm256_add_pd(fix1,tx);
2157 fiy1 = _mm256_add_pd(fiy1,ty);
2158 fiz1 = _mm256_add_pd(fiz1,tz);
2160 fjx2 = _mm256_add_pd(fjx2,tx);
2161 fjy2 = _mm256_add_pd(fjy2,ty);
2162 fjz2 = _mm256_add_pd(fjz2,tz);
2164 /**************************
2165 * CALCULATE INTERACTIONS *
2166 **************************/
2168 r13 = _mm256_mul_pd(rsq13,rinv13);
2169 r13 = _mm256_andnot_pd(dummy_mask,r13);
2171 /* EWALD ELECTROSTATICS */
2173 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2174 ewrt = _mm256_mul_pd(r13,ewtabscale);
2175 ewitab = _mm256_cvttpd_epi32(ewrt);
2176 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2177 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2178 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2180 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2181 felec = _mm256_mul_pd(_mm256_mul_pd(qq13,rinv13),_mm256_sub_pd(rinvsq13,felec));
2185 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2187 /* Calculate temporary vectorial force */
2188 tx = _mm256_mul_pd(fscal,dx13);
2189 ty = _mm256_mul_pd(fscal,dy13);
2190 tz = _mm256_mul_pd(fscal,dz13);
2192 /* Update vectorial force */
2193 fix1 = _mm256_add_pd(fix1,tx);
2194 fiy1 = _mm256_add_pd(fiy1,ty);
2195 fiz1 = _mm256_add_pd(fiz1,tz);
2197 fjx3 = _mm256_add_pd(fjx3,tx);
2198 fjy3 = _mm256_add_pd(fjy3,ty);
2199 fjz3 = _mm256_add_pd(fjz3,tz);
2201 /**************************
2202 * CALCULATE INTERACTIONS *
2203 **************************/
2205 r21 = _mm256_mul_pd(rsq21,rinv21);
2206 r21 = _mm256_andnot_pd(dummy_mask,r21);
2208 /* EWALD ELECTROSTATICS */
2210 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2211 ewrt = _mm256_mul_pd(r21,ewtabscale);
2212 ewitab = _mm256_cvttpd_epi32(ewrt);
2213 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2214 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2215 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2217 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2218 felec = _mm256_mul_pd(_mm256_mul_pd(qq21,rinv21),_mm256_sub_pd(rinvsq21,felec));
2222 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2224 /* Calculate temporary vectorial force */
2225 tx = _mm256_mul_pd(fscal,dx21);
2226 ty = _mm256_mul_pd(fscal,dy21);
2227 tz = _mm256_mul_pd(fscal,dz21);
2229 /* Update vectorial force */
2230 fix2 = _mm256_add_pd(fix2,tx);
2231 fiy2 = _mm256_add_pd(fiy2,ty);
2232 fiz2 = _mm256_add_pd(fiz2,tz);
2234 fjx1 = _mm256_add_pd(fjx1,tx);
2235 fjy1 = _mm256_add_pd(fjy1,ty);
2236 fjz1 = _mm256_add_pd(fjz1,tz);
2238 /**************************
2239 * CALCULATE INTERACTIONS *
2240 **************************/
2242 r22 = _mm256_mul_pd(rsq22,rinv22);
2243 r22 = _mm256_andnot_pd(dummy_mask,r22);
2245 /* EWALD ELECTROSTATICS */
2247 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2248 ewrt = _mm256_mul_pd(r22,ewtabscale);
2249 ewitab = _mm256_cvttpd_epi32(ewrt);
2250 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2251 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2252 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2254 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2255 felec = _mm256_mul_pd(_mm256_mul_pd(qq22,rinv22),_mm256_sub_pd(rinvsq22,felec));
2259 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2261 /* Calculate temporary vectorial force */
2262 tx = _mm256_mul_pd(fscal,dx22);
2263 ty = _mm256_mul_pd(fscal,dy22);
2264 tz = _mm256_mul_pd(fscal,dz22);
2266 /* Update vectorial force */
2267 fix2 = _mm256_add_pd(fix2,tx);
2268 fiy2 = _mm256_add_pd(fiy2,ty);
2269 fiz2 = _mm256_add_pd(fiz2,tz);
2271 fjx2 = _mm256_add_pd(fjx2,tx);
2272 fjy2 = _mm256_add_pd(fjy2,ty);
2273 fjz2 = _mm256_add_pd(fjz2,tz);
2275 /**************************
2276 * CALCULATE INTERACTIONS *
2277 **************************/
2279 r23 = _mm256_mul_pd(rsq23,rinv23);
2280 r23 = _mm256_andnot_pd(dummy_mask,r23);
2282 /* EWALD ELECTROSTATICS */
2284 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2285 ewrt = _mm256_mul_pd(r23,ewtabscale);
2286 ewitab = _mm256_cvttpd_epi32(ewrt);
2287 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2288 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2289 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2291 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2292 felec = _mm256_mul_pd(_mm256_mul_pd(qq23,rinv23),_mm256_sub_pd(rinvsq23,felec));
2296 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2298 /* Calculate temporary vectorial force */
2299 tx = _mm256_mul_pd(fscal,dx23);
2300 ty = _mm256_mul_pd(fscal,dy23);
2301 tz = _mm256_mul_pd(fscal,dz23);
2303 /* Update vectorial force */
2304 fix2 = _mm256_add_pd(fix2,tx);
2305 fiy2 = _mm256_add_pd(fiy2,ty);
2306 fiz2 = _mm256_add_pd(fiz2,tz);
2308 fjx3 = _mm256_add_pd(fjx3,tx);
2309 fjy3 = _mm256_add_pd(fjy3,ty);
2310 fjz3 = _mm256_add_pd(fjz3,tz);
2312 /**************************
2313 * CALCULATE INTERACTIONS *
2314 **************************/
2316 r31 = _mm256_mul_pd(rsq31,rinv31);
2317 r31 = _mm256_andnot_pd(dummy_mask,r31);
2319 /* EWALD ELECTROSTATICS */
2321 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2322 ewrt = _mm256_mul_pd(r31,ewtabscale);
2323 ewitab = _mm256_cvttpd_epi32(ewrt);
2324 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2325 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2326 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2328 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2329 felec = _mm256_mul_pd(_mm256_mul_pd(qq31,rinv31),_mm256_sub_pd(rinvsq31,felec));
2333 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2335 /* Calculate temporary vectorial force */
2336 tx = _mm256_mul_pd(fscal,dx31);
2337 ty = _mm256_mul_pd(fscal,dy31);
2338 tz = _mm256_mul_pd(fscal,dz31);
2340 /* Update vectorial force */
2341 fix3 = _mm256_add_pd(fix3,tx);
2342 fiy3 = _mm256_add_pd(fiy3,ty);
2343 fiz3 = _mm256_add_pd(fiz3,tz);
2345 fjx1 = _mm256_add_pd(fjx1,tx);
2346 fjy1 = _mm256_add_pd(fjy1,ty);
2347 fjz1 = _mm256_add_pd(fjz1,tz);
2349 /**************************
2350 * CALCULATE INTERACTIONS *
2351 **************************/
2353 r32 = _mm256_mul_pd(rsq32,rinv32);
2354 r32 = _mm256_andnot_pd(dummy_mask,r32);
2356 /* EWALD ELECTROSTATICS */
2358 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2359 ewrt = _mm256_mul_pd(r32,ewtabscale);
2360 ewitab = _mm256_cvttpd_epi32(ewrt);
2361 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2362 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2363 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2365 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2366 felec = _mm256_mul_pd(_mm256_mul_pd(qq32,rinv32),_mm256_sub_pd(rinvsq32,felec));
2370 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2372 /* Calculate temporary vectorial force */
2373 tx = _mm256_mul_pd(fscal,dx32);
2374 ty = _mm256_mul_pd(fscal,dy32);
2375 tz = _mm256_mul_pd(fscal,dz32);
2377 /* Update vectorial force */
2378 fix3 = _mm256_add_pd(fix3,tx);
2379 fiy3 = _mm256_add_pd(fiy3,ty);
2380 fiz3 = _mm256_add_pd(fiz3,tz);
2382 fjx2 = _mm256_add_pd(fjx2,tx);
2383 fjy2 = _mm256_add_pd(fjy2,ty);
2384 fjz2 = _mm256_add_pd(fjz2,tz);
2386 /**************************
2387 * CALCULATE INTERACTIONS *
2388 **************************/
2390 r33 = _mm256_mul_pd(rsq33,rinv33);
2391 r33 = _mm256_andnot_pd(dummy_mask,r33);
2393 /* EWALD ELECTROSTATICS */
2395 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2396 ewrt = _mm256_mul_pd(r33,ewtabscale);
2397 ewitab = _mm256_cvttpd_epi32(ewrt);
2398 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2399 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2400 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2402 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2403 felec = _mm256_mul_pd(_mm256_mul_pd(qq33,rinv33),_mm256_sub_pd(rinvsq33,felec));
2407 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2409 /* Calculate temporary vectorial force */
2410 tx = _mm256_mul_pd(fscal,dx33);
2411 ty = _mm256_mul_pd(fscal,dy33);
2412 tz = _mm256_mul_pd(fscal,dz33);
2414 /* Update vectorial force */
2415 fix3 = _mm256_add_pd(fix3,tx);
2416 fiy3 = _mm256_add_pd(fiy3,ty);
2417 fiz3 = _mm256_add_pd(fiz3,tz);
2419 fjx3 = _mm256_add_pd(fjx3,tx);
2420 fjy3 = _mm256_add_pd(fjy3,ty);
2421 fjz3 = _mm256_add_pd(fjz3,tz);
2423 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2424 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2425 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2426 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2428 gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
2429 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2430 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2432 /* Inner loop uses 363 flops */
2435 /* End of innermost loop */
2437 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2438 f+i_coord_offset,fshift+i_shift_offset);
2440 /* Increment number of inner iterations */
2441 inneriter += j_index_end - j_index_start;
2443 /* Outer loop uses 24 flops */
2446 /* Increment number of outer iterations */
2449 /* Update outer/inner flops */
2451 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*363);