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36 * Note: this file was generated by the GROMACS avx_256_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_256_double.h"
50 #include "kernelutil_x86_avx_256_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW4W4_VF_avx_256_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: None
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSh_VdwNone_GeomW4W4_VF_avx_256_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
79 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
85 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
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 vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
93 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
94 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
95 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
96 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
97 __m256d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
98 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
99 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
100 __m256d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
101 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
102 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
103 __m256d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
104 __m256d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
105 __m256d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
106 __m256d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
107 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
110 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
111 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
113 __m256d dummy_mask,cutoff_mask;
114 __m128 tmpmask0,tmpmask1;
115 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
116 __m256d one = _mm256_set1_pd(1.0);
117 __m256d two = _mm256_set1_pd(2.0);
123 jindex = nlist->jindex;
125 shiftidx = nlist->shift;
127 shiftvec = fr->shift_vec[0];
128 fshift = fr->fshift[0];
129 facel = _mm256_set1_pd(fr->epsfac);
130 charge = mdatoms->chargeA;
132 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
133 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
134 beta2 = _mm256_mul_pd(beta,beta);
135 beta3 = _mm256_mul_pd(beta,beta2);
137 ewtab = fr->ic->tabq_coul_FDV0;
138 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
139 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
141 /* Setup water-specific parameters */
142 inr = nlist->iinr[0];
143 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
144 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
145 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
147 jq1 = _mm256_set1_pd(charge[inr+1]);
148 jq2 = _mm256_set1_pd(charge[inr+2]);
149 jq3 = _mm256_set1_pd(charge[inr+3]);
150 qq11 = _mm256_mul_pd(iq1,jq1);
151 qq12 = _mm256_mul_pd(iq1,jq2);
152 qq13 = _mm256_mul_pd(iq1,jq3);
153 qq21 = _mm256_mul_pd(iq2,jq1);
154 qq22 = _mm256_mul_pd(iq2,jq2);
155 qq23 = _mm256_mul_pd(iq2,jq3);
156 qq31 = _mm256_mul_pd(iq3,jq1);
157 qq32 = _mm256_mul_pd(iq3,jq2);
158 qq33 = _mm256_mul_pd(iq3,jq3);
160 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
161 rcutoff_scalar = fr->rcoulomb;
162 rcutoff = _mm256_set1_pd(rcutoff_scalar);
163 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
165 /* Avoid stupid compiler warnings */
166 jnrA = jnrB = jnrC = jnrD = 0;
175 for(iidx=0;iidx<4*DIM;iidx++)
180 /* Start outer loop over neighborlists */
181 for(iidx=0; iidx<nri; iidx++)
183 /* Load shift vector for this list */
184 i_shift_offset = DIM*shiftidx[iidx];
186 /* Load limits for loop over neighbors */
187 j_index_start = jindex[iidx];
188 j_index_end = jindex[iidx+1];
190 /* Get outer coordinate index */
192 i_coord_offset = DIM*inr;
194 /* Load i particle coords and add shift vector */
195 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
196 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
198 fix1 = _mm256_setzero_pd();
199 fiy1 = _mm256_setzero_pd();
200 fiz1 = _mm256_setzero_pd();
201 fix2 = _mm256_setzero_pd();
202 fiy2 = _mm256_setzero_pd();
203 fiz2 = _mm256_setzero_pd();
204 fix3 = _mm256_setzero_pd();
205 fiy3 = _mm256_setzero_pd();
206 fiz3 = _mm256_setzero_pd();
208 /* Reset potential sums */
209 velecsum = _mm256_setzero_pd();
211 /* Start inner kernel loop */
212 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
215 /* Get j neighbor index, and coordinate index */
220 j_coord_offsetA = DIM*jnrA;
221 j_coord_offsetB = DIM*jnrB;
222 j_coord_offsetC = DIM*jnrC;
223 j_coord_offsetD = DIM*jnrD;
225 /* load j atom coordinates */
226 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
227 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
228 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
230 /* Calculate displacement vector */
231 dx11 = _mm256_sub_pd(ix1,jx1);
232 dy11 = _mm256_sub_pd(iy1,jy1);
233 dz11 = _mm256_sub_pd(iz1,jz1);
234 dx12 = _mm256_sub_pd(ix1,jx2);
235 dy12 = _mm256_sub_pd(iy1,jy2);
236 dz12 = _mm256_sub_pd(iz1,jz2);
237 dx13 = _mm256_sub_pd(ix1,jx3);
238 dy13 = _mm256_sub_pd(iy1,jy3);
239 dz13 = _mm256_sub_pd(iz1,jz3);
240 dx21 = _mm256_sub_pd(ix2,jx1);
241 dy21 = _mm256_sub_pd(iy2,jy1);
242 dz21 = _mm256_sub_pd(iz2,jz1);
243 dx22 = _mm256_sub_pd(ix2,jx2);
244 dy22 = _mm256_sub_pd(iy2,jy2);
245 dz22 = _mm256_sub_pd(iz2,jz2);
246 dx23 = _mm256_sub_pd(ix2,jx3);
247 dy23 = _mm256_sub_pd(iy2,jy3);
248 dz23 = _mm256_sub_pd(iz2,jz3);
249 dx31 = _mm256_sub_pd(ix3,jx1);
250 dy31 = _mm256_sub_pd(iy3,jy1);
251 dz31 = _mm256_sub_pd(iz3,jz1);
252 dx32 = _mm256_sub_pd(ix3,jx2);
253 dy32 = _mm256_sub_pd(iy3,jy2);
254 dz32 = _mm256_sub_pd(iz3,jz2);
255 dx33 = _mm256_sub_pd(ix3,jx3);
256 dy33 = _mm256_sub_pd(iy3,jy3);
257 dz33 = _mm256_sub_pd(iz3,jz3);
259 /* Calculate squared distance and things based on it */
260 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
261 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
262 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
263 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
264 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
265 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
266 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
267 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
268 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
270 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
271 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
272 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
273 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
274 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
275 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
276 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
277 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
278 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
280 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
281 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
282 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
283 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
284 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
285 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
286 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
287 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
288 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
290 fjx1 = _mm256_setzero_pd();
291 fjy1 = _mm256_setzero_pd();
292 fjz1 = _mm256_setzero_pd();
293 fjx2 = _mm256_setzero_pd();
294 fjy2 = _mm256_setzero_pd();
295 fjz2 = _mm256_setzero_pd();
296 fjx3 = _mm256_setzero_pd();
297 fjy3 = _mm256_setzero_pd();
298 fjz3 = _mm256_setzero_pd();
300 /**************************
301 * CALCULATE INTERACTIONS *
302 **************************/
304 if (gmx_mm256_any_lt(rsq11,rcutoff2))
307 r11 = _mm256_mul_pd(rsq11,rinv11);
309 /* EWALD ELECTROSTATICS */
311 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
312 ewrt = _mm256_mul_pd(r11,ewtabscale);
313 ewitab = _mm256_cvttpd_epi32(ewrt);
314 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
315 ewitab = _mm_slli_epi32(ewitab,2);
316 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
317 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
318 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
319 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
320 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
321 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
322 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
323 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_sub_pd(rinv11,sh_ewald),velec));
324 felec = _mm256_mul_pd(_mm256_mul_pd(qq11,rinv11),_mm256_sub_pd(rinvsq11,felec));
326 cutoff_mask = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
328 /* Update potential sum for this i atom from the interaction with this j atom. */
329 velec = _mm256_and_pd(velec,cutoff_mask);
330 velecsum = _mm256_add_pd(velecsum,velec);
334 fscal = _mm256_and_pd(fscal,cutoff_mask);
336 /* Calculate temporary vectorial force */
337 tx = _mm256_mul_pd(fscal,dx11);
338 ty = _mm256_mul_pd(fscal,dy11);
339 tz = _mm256_mul_pd(fscal,dz11);
341 /* Update vectorial force */
342 fix1 = _mm256_add_pd(fix1,tx);
343 fiy1 = _mm256_add_pd(fiy1,ty);
344 fiz1 = _mm256_add_pd(fiz1,tz);
346 fjx1 = _mm256_add_pd(fjx1,tx);
347 fjy1 = _mm256_add_pd(fjy1,ty);
348 fjz1 = _mm256_add_pd(fjz1,tz);
352 /**************************
353 * CALCULATE INTERACTIONS *
354 **************************/
356 if (gmx_mm256_any_lt(rsq12,rcutoff2))
359 r12 = _mm256_mul_pd(rsq12,rinv12);
361 /* EWALD ELECTROSTATICS */
363 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
364 ewrt = _mm256_mul_pd(r12,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(qq12,_mm256_sub_pd(_mm256_sub_pd(rinv12,sh_ewald),velec));
376 felec = _mm256_mul_pd(_mm256_mul_pd(qq12,rinv12),_mm256_sub_pd(rinvsq12,felec));
378 cutoff_mask = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
380 /* Update potential sum for this i atom from the interaction with this j atom. */
381 velec = _mm256_and_pd(velec,cutoff_mask);
382 velecsum = _mm256_add_pd(velecsum,velec);
386 fscal = _mm256_and_pd(fscal,cutoff_mask);
388 /* Calculate temporary vectorial force */
389 tx = _mm256_mul_pd(fscal,dx12);
390 ty = _mm256_mul_pd(fscal,dy12);
391 tz = _mm256_mul_pd(fscal,dz12);
393 /* Update vectorial force */
394 fix1 = _mm256_add_pd(fix1,tx);
395 fiy1 = _mm256_add_pd(fiy1,ty);
396 fiz1 = _mm256_add_pd(fiz1,tz);
398 fjx2 = _mm256_add_pd(fjx2,tx);
399 fjy2 = _mm256_add_pd(fjy2,ty);
400 fjz2 = _mm256_add_pd(fjz2,tz);
404 /**************************
405 * CALCULATE INTERACTIONS *
406 **************************/
408 if (gmx_mm256_any_lt(rsq13,rcutoff2))
411 r13 = _mm256_mul_pd(rsq13,rinv13);
413 /* EWALD ELECTROSTATICS */
415 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
416 ewrt = _mm256_mul_pd(r13,ewtabscale);
417 ewitab = _mm256_cvttpd_epi32(ewrt);
418 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
419 ewitab = _mm_slli_epi32(ewitab,2);
420 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
421 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
422 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
423 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
424 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
425 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
426 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
427 velec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_sub_pd(rinv13,sh_ewald),velec));
428 felec = _mm256_mul_pd(_mm256_mul_pd(qq13,rinv13),_mm256_sub_pd(rinvsq13,felec));
430 cutoff_mask = _mm256_cmp_pd(rsq13,rcutoff2,_CMP_LT_OQ);
432 /* Update potential sum for this i atom from the interaction with this j atom. */
433 velec = _mm256_and_pd(velec,cutoff_mask);
434 velecsum = _mm256_add_pd(velecsum,velec);
438 fscal = _mm256_and_pd(fscal,cutoff_mask);
440 /* Calculate temporary vectorial force */
441 tx = _mm256_mul_pd(fscal,dx13);
442 ty = _mm256_mul_pd(fscal,dy13);
443 tz = _mm256_mul_pd(fscal,dz13);
445 /* Update vectorial force */
446 fix1 = _mm256_add_pd(fix1,tx);
447 fiy1 = _mm256_add_pd(fiy1,ty);
448 fiz1 = _mm256_add_pd(fiz1,tz);
450 fjx3 = _mm256_add_pd(fjx3,tx);
451 fjy3 = _mm256_add_pd(fjy3,ty);
452 fjz3 = _mm256_add_pd(fjz3,tz);
456 /**************************
457 * CALCULATE INTERACTIONS *
458 **************************/
460 if (gmx_mm256_any_lt(rsq21,rcutoff2))
463 r21 = _mm256_mul_pd(rsq21,rinv21);
465 /* EWALD ELECTROSTATICS */
467 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
468 ewrt = _mm256_mul_pd(r21,ewtabscale);
469 ewitab = _mm256_cvttpd_epi32(ewrt);
470 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
471 ewitab = _mm_slli_epi32(ewitab,2);
472 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
473 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
474 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
475 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
476 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
477 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
478 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
479 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_sub_pd(rinv21,sh_ewald),velec));
480 felec = _mm256_mul_pd(_mm256_mul_pd(qq21,rinv21),_mm256_sub_pd(rinvsq21,felec));
482 cutoff_mask = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
484 /* Update potential sum for this i atom from the interaction with this j atom. */
485 velec = _mm256_and_pd(velec,cutoff_mask);
486 velecsum = _mm256_add_pd(velecsum,velec);
490 fscal = _mm256_and_pd(fscal,cutoff_mask);
492 /* Calculate temporary vectorial force */
493 tx = _mm256_mul_pd(fscal,dx21);
494 ty = _mm256_mul_pd(fscal,dy21);
495 tz = _mm256_mul_pd(fscal,dz21);
497 /* Update vectorial force */
498 fix2 = _mm256_add_pd(fix2,tx);
499 fiy2 = _mm256_add_pd(fiy2,ty);
500 fiz2 = _mm256_add_pd(fiz2,tz);
502 fjx1 = _mm256_add_pd(fjx1,tx);
503 fjy1 = _mm256_add_pd(fjy1,ty);
504 fjz1 = _mm256_add_pd(fjz1,tz);
508 /**************************
509 * CALCULATE INTERACTIONS *
510 **************************/
512 if (gmx_mm256_any_lt(rsq22,rcutoff2))
515 r22 = _mm256_mul_pd(rsq22,rinv22);
517 /* EWALD ELECTROSTATICS */
519 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
520 ewrt = _mm256_mul_pd(r22,ewtabscale);
521 ewitab = _mm256_cvttpd_epi32(ewrt);
522 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
523 ewitab = _mm_slli_epi32(ewitab,2);
524 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
525 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
526 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
527 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
528 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
529 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
530 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
531 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_sub_pd(rinv22,sh_ewald),velec));
532 felec = _mm256_mul_pd(_mm256_mul_pd(qq22,rinv22),_mm256_sub_pd(rinvsq22,felec));
534 cutoff_mask = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
536 /* Update potential sum for this i atom from the interaction with this j atom. */
537 velec = _mm256_and_pd(velec,cutoff_mask);
538 velecsum = _mm256_add_pd(velecsum,velec);
542 fscal = _mm256_and_pd(fscal,cutoff_mask);
544 /* Calculate temporary vectorial force */
545 tx = _mm256_mul_pd(fscal,dx22);
546 ty = _mm256_mul_pd(fscal,dy22);
547 tz = _mm256_mul_pd(fscal,dz22);
549 /* Update vectorial force */
550 fix2 = _mm256_add_pd(fix2,tx);
551 fiy2 = _mm256_add_pd(fiy2,ty);
552 fiz2 = _mm256_add_pd(fiz2,tz);
554 fjx2 = _mm256_add_pd(fjx2,tx);
555 fjy2 = _mm256_add_pd(fjy2,ty);
556 fjz2 = _mm256_add_pd(fjz2,tz);
560 /**************************
561 * CALCULATE INTERACTIONS *
562 **************************/
564 if (gmx_mm256_any_lt(rsq23,rcutoff2))
567 r23 = _mm256_mul_pd(rsq23,rinv23);
569 /* EWALD ELECTROSTATICS */
571 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
572 ewrt = _mm256_mul_pd(r23,ewtabscale);
573 ewitab = _mm256_cvttpd_epi32(ewrt);
574 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
575 ewitab = _mm_slli_epi32(ewitab,2);
576 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
577 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
578 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
579 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
580 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
581 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
582 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
583 velec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_sub_pd(rinv23,sh_ewald),velec));
584 felec = _mm256_mul_pd(_mm256_mul_pd(qq23,rinv23),_mm256_sub_pd(rinvsq23,felec));
586 cutoff_mask = _mm256_cmp_pd(rsq23,rcutoff2,_CMP_LT_OQ);
588 /* Update potential sum for this i atom from the interaction with this j atom. */
589 velec = _mm256_and_pd(velec,cutoff_mask);
590 velecsum = _mm256_add_pd(velecsum,velec);
594 fscal = _mm256_and_pd(fscal,cutoff_mask);
596 /* Calculate temporary vectorial force */
597 tx = _mm256_mul_pd(fscal,dx23);
598 ty = _mm256_mul_pd(fscal,dy23);
599 tz = _mm256_mul_pd(fscal,dz23);
601 /* Update vectorial force */
602 fix2 = _mm256_add_pd(fix2,tx);
603 fiy2 = _mm256_add_pd(fiy2,ty);
604 fiz2 = _mm256_add_pd(fiz2,tz);
606 fjx3 = _mm256_add_pd(fjx3,tx);
607 fjy3 = _mm256_add_pd(fjy3,ty);
608 fjz3 = _mm256_add_pd(fjz3,tz);
612 /**************************
613 * CALCULATE INTERACTIONS *
614 **************************/
616 if (gmx_mm256_any_lt(rsq31,rcutoff2))
619 r31 = _mm256_mul_pd(rsq31,rinv31);
621 /* EWALD ELECTROSTATICS */
623 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
624 ewrt = _mm256_mul_pd(r31,ewtabscale);
625 ewitab = _mm256_cvttpd_epi32(ewrt);
626 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
627 ewitab = _mm_slli_epi32(ewitab,2);
628 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
629 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
630 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
631 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
632 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
633 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
634 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
635 velec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_sub_pd(rinv31,sh_ewald),velec));
636 felec = _mm256_mul_pd(_mm256_mul_pd(qq31,rinv31),_mm256_sub_pd(rinvsq31,felec));
638 cutoff_mask = _mm256_cmp_pd(rsq31,rcutoff2,_CMP_LT_OQ);
640 /* Update potential sum for this i atom from the interaction with this j atom. */
641 velec = _mm256_and_pd(velec,cutoff_mask);
642 velecsum = _mm256_add_pd(velecsum,velec);
646 fscal = _mm256_and_pd(fscal,cutoff_mask);
648 /* Calculate temporary vectorial force */
649 tx = _mm256_mul_pd(fscal,dx31);
650 ty = _mm256_mul_pd(fscal,dy31);
651 tz = _mm256_mul_pd(fscal,dz31);
653 /* Update vectorial force */
654 fix3 = _mm256_add_pd(fix3,tx);
655 fiy3 = _mm256_add_pd(fiy3,ty);
656 fiz3 = _mm256_add_pd(fiz3,tz);
658 fjx1 = _mm256_add_pd(fjx1,tx);
659 fjy1 = _mm256_add_pd(fjy1,ty);
660 fjz1 = _mm256_add_pd(fjz1,tz);
664 /**************************
665 * CALCULATE INTERACTIONS *
666 **************************/
668 if (gmx_mm256_any_lt(rsq32,rcutoff2))
671 r32 = _mm256_mul_pd(rsq32,rinv32);
673 /* EWALD ELECTROSTATICS */
675 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
676 ewrt = _mm256_mul_pd(r32,ewtabscale);
677 ewitab = _mm256_cvttpd_epi32(ewrt);
678 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
679 ewitab = _mm_slli_epi32(ewitab,2);
680 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
681 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
682 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
683 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
684 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
685 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
686 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
687 velec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_sub_pd(rinv32,sh_ewald),velec));
688 felec = _mm256_mul_pd(_mm256_mul_pd(qq32,rinv32),_mm256_sub_pd(rinvsq32,felec));
690 cutoff_mask = _mm256_cmp_pd(rsq32,rcutoff2,_CMP_LT_OQ);
692 /* Update potential sum for this i atom from the interaction with this j atom. */
693 velec = _mm256_and_pd(velec,cutoff_mask);
694 velecsum = _mm256_add_pd(velecsum,velec);
698 fscal = _mm256_and_pd(fscal,cutoff_mask);
700 /* Calculate temporary vectorial force */
701 tx = _mm256_mul_pd(fscal,dx32);
702 ty = _mm256_mul_pd(fscal,dy32);
703 tz = _mm256_mul_pd(fscal,dz32);
705 /* Update vectorial force */
706 fix3 = _mm256_add_pd(fix3,tx);
707 fiy3 = _mm256_add_pd(fiy3,ty);
708 fiz3 = _mm256_add_pd(fiz3,tz);
710 fjx2 = _mm256_add_pd(fjx2,tx);
711 fjy2 = _mm256_add_pd(fjy2,ty);
712 fjz2 = _mm256_add_pd(fjz2,tz);
716 /**************************
717 * CALCULATE INTERACTIONS *
718 **************************/
720 if (gmx_mm256_any_lt(rsq33,rcutoff2))
723 r33 = _mm256_mul_pd(rsq33,rinv33);
725 /* EWALD ELECTROSTATICS */
727 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
728 ewrt = _mm256_mul_pd(r33,ewtabscale);
729 ewitab = _mm256_cvttpd_epi32(ewrt);
730 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
731 ewitab = _mm_slli_epi32(ewitab,2);
732 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
733 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
734 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
735 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
736 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
737 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
738 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
739 velec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_sub_pd(rinv33,sh_ewald),velec));
740 felec = _mm256_mul_pd(_mm256_mul_pd(qq33,rinv33),_mm256_sub_pd(rinvsq33,felec));
742 cutoff_mask = _mm256_cmp_pd(rsq33,rcutoff2,_CMP_LT_OQ);
744 /* Update potential sum for this i atom from the interaction with this j atom. */
745 velec = _mm256_and_pd(velec,cutoff_mask);
746 velecsum = _mm256_add_pd(velecsum,velec);
750 fscal = _mm256_and_pd(fscal,cutoff_mask);
752 /* Calculate temporary vectorial force */
753 tx = _mm256_mul_pd(fscal,dx33);
754 ty = _mm256_mul_pd(fscal,dy33);
755 tz = _mm256_mul_pd(fscal,dz33);
757 /* Update vectorial force */
758 fix3 = _mm256_add_pd(fix3,tx);
759 fiy3 = _mm256_add_pd(fiy3,ty);
760 fiz3 = _mm256_add_pd(fiz3,tz);
762 fjx3 = _mm256_add_pd(fjx3,tx);
763 fjy3 = _mm256_add_pd(fjy3,ty);
764 fjz3 = _mm256_add_pd(fjz3,tz);
768 fjptrA = f+j_coord_offsetA;
769 fjptrB = f+j_coord_offsetB;
770 fjptrC = f+j_coord_offsetC;
771 fjptrD = f+j_coord_offsetD;
773 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
774 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
776 /* Inner loop uses 414 flops */
782 /* Get j neighbor index, and coordinate index */
783 jnrlistA = jjnr[jidx];
784 jnrlistB = jjnr[jidx+1];
785 jnrlistC = jjnr[jidx+2];
786 jnrlistD = jjnr[jidx+3];
787 /* Sign of each element will be negative for non-real atoms.
788 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
789 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
791 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
793 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
794 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
795 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
797 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
798 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
799 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
800 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
801 j_coord_offsetA = DIM*jnrA;
802 j_coord_offsetB = DIM*jnrB;
803 j_coord_offsetC = DIM*jnrC;
804 j_coord_offsetD = DIM*jnrD;
806 /* load j atom coordinates */
807 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
808 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
809 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
811 /* Calculate displacement vector */
812 dx11 = _mm256_sub_pd(ix1,jx1);
813 dy11 = _mm256_sub_pd(iy1,jy1);
814 dz11 = _mm256_sub_pd(iz1,jz1);
815 dx12 = _mm256_sub_pd(ix1,jx2);
816 dy12 = _mm256_sub_pd(iy1,jy2);
817 dz12 = _mm256_sub_pd(iz1,jz2);
818 dx13 = _mm256_sub_pd(ix1,jx3);
819 dy13 = _mm256_sub_pd(iy1,jy3);
820 dz13 = _mm256_sub_pd(iz1,jz3);
821 dx21 = _mm256_sub_pd(ix2,jx1);
822 dy21 = _mm256_sub_pd(iy2,jy1);
823 dz21 = _mm256_sub_pd(iz2,jz1);
824 dx22 = _mm256_sub_pd(ix2,jx2);
825 dy22 = _mm256_sub_pd(iy2,jy2);
826 dz22 = _mm256_sub_pd(iz2,jz2);
827 dx23 = _mm256_sub_pd(ix2,jx3);
828 dy23 = _mm256_sub_pd(iy2,jy3);
829 dz23 = _mm256_sub_pd(iz2,jz3);
830 dx31 = _mm256_sub_pd(ix3,jx1);
831 dy31 = _mm256_sub_pd(iy3,jy1);
832 dz31 = _mm256_sub_pd(iz3,jz1);
833 dx32 = _mm256_sub_pd(ix3,jx2);
834 dy32 = _mm256_sub_pd(iy3,jy2);
835 dz32 = _mm256_sub_pd(iz3,jz2);
836 dx33 = _mm256_sub_pd(ix3,jx3);
837 dy33 = _mm256_sub_pd(iy3,jy3);
838 dz33 = _mm256_sub_pd(iz3,jz3);
840 /* Calculate squared distance and things based on it */
841 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
842 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
843 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
844 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
845 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
846 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
847 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
848 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
849 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
851 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
852 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
853 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
854 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
855 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
856 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
857 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
858 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
859 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
861 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
862 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
863 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
864 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
865 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
866 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
867 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
868 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
869 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
871 fjx1 = _mm256_setzero_pd();
872 fjy1 = _mm256_setzero_pd();
873 fjz1 = _mm256_setzero_pd();
874 fjx2 = _mm256_setzero_pd();
875 fjy2 = _mm256_setzero_pd();
876 fjz2 = _mm256_setzero_pd();
877 fjx3 = _mm256_setzero_pd();
878 fjy3 = _mm256_setzero_pd();
879 fjz3 = _mm256_setzero_pd();
881 /**************************
882 * CALCULATE INTERACTIONS *
883 **************************/
885 if (gmx_mm256_any_lt(rsq11,rcutoff2))
888 r11 = _mm256_mul_pd(rsq11,rinv11);
889 r11 = _mm256_andnot_pd(dummy_mask,r11);
891 /* EWALD ELECTROSTATICS */
893 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
894 ewrt = _mm256_mul_pd(r11,ewtabscale);
895 ewitab = _mm256_cvttpd_epi32(ewrt);
896 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
897 ewitab = _mm_slli_epi32(ewitab,2);
898 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
899 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
900 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
901 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
902 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
903 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
904 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
905 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_sub_pd(rinv11,sh_ewald),velec));
906 felec = _mm256_mul_pd(_mm256_mul_pd(qq11,rinv11),_mm256_sub_pd(rinvsq11,felec));
908 cutoff_mask = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
910 /* Update potential sum for this i atom from the interaction with this j atom. */
911 velec = _mm256_and_pd(velec,cutoff_mask);
912 velec = _mm256_andnot_pd(dummy_mask,velec);
913 velecsum = _mm256_add_pd(velecsum,velec);
917 fscal = _mm256_and_pd(fscal,cutoff_mask);
919 fscal = _mm256_andnot_pd(dummy_mask,fscal);
921 /* Calculate temporary vectorial force */
922 tx = _mm256_mul_pd(fscal,dx11);
923 ty = _mm256_mul_pd(fscal,dy11);
924 tz = _mm256_mul_pd(fscal,dz11);
926 /* Update vectorial force */
927 fix1 = _mm256_add_pd(fix1,tx);
928 fiy1 = _mm256_add_pd(fiy1,ty);
929 fiz1 = _mm256_add_pd(fiz1,tz);
931 fjx1 = _mm256_add_pd(fjx1,tx);
932 fjy1 = _mm256_add_pd(fjy1,ty);
933 fjz1 = _mm256_add_pd(fjz1,tz);
937 /**************************
938 * CALCULATE INTERACTIONS *
939 **************************/
941 if (gmx_mm256_any_lt(rsq12,rcutoff2))
944 r12 = _mm256_mul_pd(rsq12,rinv12);
945 r12 = _mm256_andnot_pd(dummy_mask,r12);
947 /* EWALD ELECTROSTATICS */
949 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
950 ewrt = _mm256_mul_pd(r12,ewtabscale);
951 ewitab = _mm256_cvttpd_epi32(ewrt);
952 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
953 ewitab = _mm_slli_epi32(ewitab,2);
954 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
955 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
956 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
957 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
958 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
959 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
960 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
961 velec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_sub_pd(rinv12,sh_ewald),velec));
962 felec = _mm256_mul_pd(_mm256_mul_pd(qq12,rinv12),_mm256_sub_pd(rinvsq12,felec));
964 cutoff_mask = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
966 /* Update potential sum for this i atom from the interaction with this j atom. */
967 velec = _mm256_and_pd(velec,cutoff_mask);
968 velec = _mm256_andnot_pd(dummy_mask,velec);
969 velecsum = _mm256_add_pd(velecsum,velec);
973 fscal = _mm256_and_pd(fscal,cutoff_mask);
975 fscal = _mm256_andnot_pd(dummy_mask,fscal);
977 /* Calculate temporary vectorial force */
978 tx = _mm256_mul_pd(fscal,dx12);
979 ty = _mm256_mul_pd(fscal,dy12);
980 tz = _mm256_mul_pd(fscal,dz12);
982 /* Update vectorial force */
983 fix1 = _mm256_add_pd(fix1,tx);
984 fiy1 = _mm256_add_pd(fiy1,ty);
985 fiz1 = _mm256_add_pd(fiz1,tz);
987 fjx2 = _mm256_add_pd(fjx2,tx);
988 fjy2 = _mm256_add_pd(fjy2,ty);
989 fjz2 = _mm256_add_pd(fjz2,tz);
993 /**************************
994 * CALCULATE INTERACTIONS *
995 **************************/
997 if (gmx_mm256_any_lt(rsq13,rcutoff2))
1000 r13 = _mm256_mul_pd(rsq13,rinv13);
1001 r13 = _mm256_andnot_pd(dummy_mask,r13);
1003 /* EWALD ELECTROSTATICS */
1005 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1006 ewrt = _mm256_mul_pd(r13,ewtabscale);
1007 ewitab = _mm256_cvttpd_epi32(ewrt);
1008 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1009 ewitab = _mm_slli_epi32(ewitab,2);
1010 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1011 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1012 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1013 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1014 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1015 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1016 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1017 velec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_sub_pd(rinv13,sh_ewald),velec));
1018 felec = _mm256_mul_pd(_mm256_mul_pd(qq13,rinv13),_mm256_sub_pd(rinvsq13,felec));
1020 cutoff_mask = _mm256_cmp_pd(rsq13,rcutoff2,_CMP_LT_OQ);
1022 /* Update potential sum for this i atom from the interaction with this j atom. */
1023 velec = _mm256_and_pd(velec,cutoff_mask);
1024 velec = _mm256_andnot_pd(dummy_mask,velec);
1025 velecsum = _mm256_add_pd(velecsum,velec);
1029 fscal = _mm256_and_pd(fscal,cutoff_mask);
1031 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1033 /* Calculate temporary vectorial force */
1034 tx = _mm256_mul_pd(fscal,dx13);
1035 ty = _mm256_mul_pd(fscal,dy13);
1036 tz = _mm256_mul_pd(fscal,dz13);
1038 /* Update vectorial force */
1039 fix1 = _mm256_add_pd(fix1,tx);
1040 fiy1 = _mm256_add_pd(fiy1,ty);
1041 fiz1 = _mm256_add_pd(fiz1,tz);
1043 fjx3 = _mm256_add_pd(fjx3,tx);
1044 fjy3 = _mm256_add_pd(fjy3,ty);
1045 fjz3 = _mm256_add_pd(fjz3,tz);
1049 /**************************
1050 * CALCULATE INTERACTIONS *
1051 **************************/
1053 if (gmx_mm256_any_lt(rsq21,rcutoff2))
1056 r21 = _mm256_mul_pd(rsq21,rinv21);
1057 r21 = _mm256_andnot_pd(dummy_mask,r21);
1059 /* EWALD ELECTROSTATICS */
1061 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1062 ewrt = _mm256_mul_pd(r21,ewtabscale);
1063 ewitab = _mm256_cvttpd_epi32(ewrt);
1064 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1065 ewitab = _mm_slli_epi32(ewitab,2);
1066 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1067 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1068 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1069 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1070 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1071 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1072 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1073 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_sub_pd(rinv21,sh_ewald),velec));
1074 felec = _mm256_mul_pd(_mm256_mul_pd(qq21,rinv21),_mm256_sub_pd(rinvsq21,felec));
1076 cutoff_mask = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
1078 /* Update potential sum for this i atom from the interaction with this j atom. */
1079 velec = _mm256_and_pd(velec,cutoff_mask);
1080 velec = _mm256_andnot_pd(dummy_mask,velec);
1081 velecsum = _mm256_add_pd(velecsum,velec);
1085 fscal = _mm256_and_pd(fscal,cutoff_mask);
1087 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1089 /* Calculate temporary vectorial force */
1090 tx = _mm256_mul_pd(fscal,dx21);
1091 ty = _mm256_mul_pd(fscal,dy21);
1092 tz = _mm256_mul_pd(fscal,dz21);
1094 /* Update vectorial force */
1095 fix2 = _mm256_add_pd(fix2,tx);
1096 fiy2 = _mm256_add_pd(fiy2,ty);
1097 fiz2 = _mm256_add_pd(fiz2,tz);
1099 fjx1 = _mm256_add_pd(fjx1,tx);
1100 fjy1 = _mm256_add_pd(fjy1,ty);
1101 fjz1 = _mm256_add_pd(fjz1,tz);
1105 /**************************
1106 * CALCULATE INTERACTIONS *
1107 **************************/
1109 if (gmx_mm256_any_lt(rsq22,rcutoff2))
1112 r22 = _mm256_mul_pd(rsq22,rinv22);
1113 r22 = _mm256_andnot_pd(dummy_mask,r22);
1115 /* EWALD ELECTROSTATICS */
1117 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1118 ewrt = _mm256_mul_pd(r22,ewtabscale);
1119 ewitab = _mm256_cvttpd_epi32(ewrt);
1120 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1121 ewitab = _mm_slli_epi32(ewitab,2);
1122 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1123 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1124 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1125 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1126 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1127 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1128 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1129 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_sub_pd(rinv22,sh_ewald),velec));
1130 felec = _mm256_mul_pd(_mm256_mul_pd(qq22,rinv22),_mm256_sub_pd(rinvsq22,felec));
1132 cutoff_mask = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
1134 /* Update potential sum for this i atom from the interaction with this j atom. */
1135 velec = _mm256_and_pd(velec,cutoff_mask);
1136 velec = _mm256_andnot_pd(dummy_mask,velec);
1137 velecsum = _mm256_add_pd(velecsum,velec);
1141 fscal = _mm256_and_pd(fscal,cutoff_mask);
1143 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1145 /* Calculate temporary vectorial force */
1146 tx = _mm256_mul_pd(fscal,dx22);
1147 ty = _mm256_mul_pd(fscal,dy22);
1148 tz = _mm256_mul_pd(fscal,dz22);
1150 /* Update vectorial force */
1151 fix2 = _mm256_add_pd(fix2,tx);
1152 fiy2 = _mm256_add_pd(fiy2,ty);
1153 fiz2 = _mm256_add_pd(fiz2,tz);
1155 fjx2 = _mm256_add_pd(fjx2,tx);
1156 fjy2 = _mm256_add_pd(fjy2,ty);
1157 fjz2 = _mm256_add_pd(fjz2,tz);
1161 /**************************
1162 * CALCULATE INTERACTIONS *
1163 **************************/
1165 if (gmx_mm256_any_lt(rsq23,rcutoff2))
1168 r23 = _mm256_mul_pd(rsq23,rinv23);
1169 r23 = _mm256_andnot_pd(dummy_mask,r23);
1171 /* EWALD ELECTROSTATICS */
1173 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1174 ewrt = _mm256_mul_pd(r23,ewtabscale);
1175 ewitab = _mm256_cvttpd_epi32(ewrt);
1176 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1177 ewitab = _mm_slli_epi32(ewitab,2);
1178 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1179 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1180 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1181 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1182 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1183 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1184 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1185 velec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_sub_pd(rinv23,sh_ewald),velec));
1186 felec = _mm256_mul_pd(_mm256_mul_pd(qq23,rinv23),_mm256_sub_pd(rinvsq23,felec));
1188 cutoff_mask = _mm256_cmp_pd(rsq23,rcutoff2,_CMP_LT_OQ);
1190 /* Update potential sum for this i atom from the interaction with this j atom. */
1191 velec = _mm256_and_pd(velec,cutoff_mask);
1192 velec = _mm256_andnot_pd(dummy_mask,velec);
1193 velecsum = _mm256_add_pd(velecsum,velec);
1197 fscal = _mm256_and_pd(fscal,cutoff_mask);
1199 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1201 /* Calculate temporary vectorial force */
1202 tx = _mm256_mul_pd(fscal,dx23);
1203 ty = _mm256_mul_pd(fscal,dy23);
1204 tz = _mm256_mul_pd(fscal,dz23);
1206 /* Update vectorial force */
1207 fix2 = _mm256_add_pd(fix2,tx);
1208 fiy2 = _mm256_add_pd(fiy2,ty);
1209 fiz2 = _mm256_add_pd(fiz2,tz);
1211 fjx3 = _mm256_add_pd(fjx3,tx);
1212 fjy3 = _mm256_add_pd(fjy3,ty);
1213 fjz3 = _mm256_add_pd(fjz3,tz);
1217 /**************************
1218 * CALCULATE INTERACTIONS *
1219 **************************/
1221 if (gmx_mm256_any_lt(rsq31,rcutoff2))
1224 r31 = _mm256_mul_pd(rsq31,rinv31);
1225 r31 = _mm256_andnot_pd(dummy_mask,r31);
1227 /* EWALD ELECTROSTATICS */
1229 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1230 ewrt = _mm256_mul_pd(r31,ewtabscale);
1231 ewitab = _mm256_cvttpd_epi32(ewrt);
1232 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1233 ewitab = _mm_slli_epi32(ewitab,2);
1234 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1235 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1236 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1237 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1238 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1239 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1240 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1241 velec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_sub_pd(rinv31,sh_ewald),velec));
1242 felec = _mm256_mul_pd(_mm256_mul_pd(qq31,rinv31),_mm256_sub_pd(rinvsq31,felec));
1244 cutoff_mask = _mm256_cmp_pd(rsq31,rcutoff2,_CMP_LT_OQ);
1246 /* Update potential sum for this i atom from the interaction with this j atom. */
1247 velec = _mm256_and_pd(velec,cutoff_mask);
1248 velec = _mm256_andnot_pd(dummy_mask,velec);
1249 velecsum = _mm256_add_pd(velecsum,velec);
1253 fscal = _mm256_and_pd(fscal,cutoff_mask);
1255 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1257 /* Calculate temporary vectorial force */
1258 tx = _mm256_mul_pd(fscal,dx31);
1259 ty = _mm256_mul_pd(fscal,dy31);
1260 tz = _mm256_mul_pd(fscal,dz31);
1262 /* Update vectorial force */
1263 fix3 = _mm256_add_pd(fix3,tx);
1264 fiy3 = _mm256_add_pd(fiy3,ty);
1265 fiz3 = _mm256_add_pd(fiz3,tz);
1267 fjx1 = _mm256_add_pd(fjx1,tx);
1268 fjy1 = _mm256_add_pd(fjy1,ty);
1269 fjz1 = _mm256_add_pd(fjz1,tz);
1273 /**************************
1274 * CALCULATE INTERACTIONS *
1275 **************************/
1277 if (gmx_mm256_any_lt(rsq32,rcutoff2))
1280 r32 = _mm256_mul_pd(rsq32,rinv32);
1281 r32 = _mm256_andnot_pd(dummy_mask,r32);
1283 /* EWALD ELECTROSTATICS */
1285 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1286 ewrt = _mm256_mul_pd(r32,ewtabscale);
1287 ewitab = _mm256_cvttpd_epi32(ewrt);
1288 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1289 ewitab = _mm_slli_epi32(ewitab,2);
1290 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1291 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1292 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1293 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1294 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1295 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1296 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1297 velec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_sub_pd(rinv32,sh_ewald),velec));
1298 felec = _mm256_mul_pd(_mm256_mul_pd(qq32,rinv32),_mm256_sub_pd(rinvsq32,felec));
1300 cutoff_mask = _mm256_cmp_pd(rsq32,rcutoff2,_CMP_LT_OQ);
1302 /* Update potential sum for this i atom from the interaction with this j atom. */
1303 velec = _mm256_and_pd(velec,cutoff_mask);
1304 velec = _mm256_andnot_pd(dummy_mask,velec);
1305 velecsum = _mm256_add_pd(velecsum,velec);
1309 fscal = _mm256_and_pd(fscal,cutoff_mask);
1311 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1313 /* Calculate temporary vectorial force */
1314 tx = _mm256_mul_pd(fscal,dx32);
1315 ty = _mm256_mul_pd(fscal,dy32);
1316 tz = _mm256_mul_pd(fscal,dz32);
1318 /* Update vectorial force */
1319 fix3 = _mm256_add_pd(fix3,tx);
1320 fiy3 = _mm256_add_pd(fiy3,ty);
1321 fiz3 = _mm256_add_pd(fiz3,tz);
1323 fjx2 = _mm256_add_pd(fjx2,tx);
1324 fjy2 = _mm256_add_pd(fjy2,ty);
1325 fjz2 = _mm256_add_pd(fjz2,tz);
1329 /**************************
1330 * CALCULATE INTERACTIONS *
1331 **************************/
1333 if (gmx_mm256_any_lt(rsq33,rcutoff2))
1336 r33 = _mm256_mul_pd(rsq33,rinv33);
1337 r33 = _mm256_andnot_pd(dummy_mask,r33);
1339 /* EWALD ELECTROSTATICS */
1341 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1342 ewrt = _mm256_mul_pd(r33,ewtabscale);
1343 ewitab = _mm256_cvttpd_epi32(ewrt);
1344 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1345 ewitab = _mm_slli_epi32(ewitab,2);
1346 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1347 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1348 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1349 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1350 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1351 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1352 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1353 velec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_sub_pd(rinv33,sh_ewald),velec));
1354 felec = _mm256_mul_pd(_mm256_mul_pd(qq33,rinv33),_mm256_sub_pd(rinvsq33,felec));
1356 cutoff_mask = _mm256_cmp_pd(rsq33,rcutoff2,_CMP_LT_OQ);
1358 /* Update potential sum for this i atom from the interaction with this j atom. */
1359 velec = _mm256_and_pd(velec,cutoff_mask);
1360 velec = _mm256_andnot_pd(dummy_mask,velec);
1361 velecsum = _mm256_add_pd(velecsum,velec);
1365 fscal = _mm256_and_pd(fscal,cutoff_mask);
1367 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1369 /* Calculate temporary vectorial force */
1370 tx = _mm256_mul_pd(fscal,dx33);
1371 ty = _mm256_mul_pd(fscal,dy33);
1372 tz = _mm256_mul_pd(fscal,dz33);
1374 /* Update vectorial force */
1375 fix3 = _mm256_add_pd(fix3,tx);
1376 fiy3 = _mm256_add_pd(fiy3,ty);
1377 fiz3 = _mm256_add_pd(fiz3,tz);
1379 fjx3 = _mm256_add_pd(fjx3,tx);
1380 fjy3 = _mm256_add_pd(fjy3,ty);
1381 fjz3 = _mm256_add_pd(fjz3,tz);
1385 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1386 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1387 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1388 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1390 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1391 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1393 /* Inner loop uses 423 flops */
1396 /* End of innermost loop */
1398 gmx_mm256_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1399 f+i_coord_offset+DIM,fshift+i_shift_offset);
1402 /* Update potential energies */
1403 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1405 /* Increment number of inner iterations */
1406 inneriter += j_index_end - j_index_start;
1408 /* Outer loop uses 19 flops */
1411 /* Increment number of outer iterations */
1414 /* Update outer/inner flops */
1416 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*423);
1419 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW4W4_F_avx_256_double
1420 * Electrostatics interaction: Ewald
1421 * VdW interaction: None
1422 * Geometry: Water4-Water4
1423 * Calculate force/pot: Force
1426 nb_kernel_ElecEwSh_VdwNone_GeomW4W4_F_avx_256_double
1427 (t_nblist * gmx_restrict nlist,
1428 rvec * gmx_restrict xx,
1429 rvec * gmx_restrict ff,
1430 t_forcerec * gmx_restrict fr,
1431 t_mdatoms * gmx_restrict mdatoms,
1432 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1433 t_nrnb * gmx_restrict nrnb)
1435 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1436 * just 0 for non-waters.
1437 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
1438 * jnr indices corresponding to data put in the four positions in the SIMD register.
1440 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1441 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1442 int jnrA,jnrB,jnrC,jnrD;
1443 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1444 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1445 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1446 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1447 real rcutoff_scalar;
1448 real *shiftvec,*fshift,*x,*f;
1449 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1450 real scratch[4*DIM];
1451 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1452 real * vdwioffsetptr1;
1453 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1454 real * vdwioffsetptr2;
1455 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1456 real * vdwioffsetptr3;
1457 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1458 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1459 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1460 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1461 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1462 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1463 __m256d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1464 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1465 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1466 __m256d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1467 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1468 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1469 __m256d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1470 __m256d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1471 __m256d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1472 __m256d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1473 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
1476 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1477 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1479 __m256d dummy_mask,cutoff_mask;
1480 __m128 tmpmask0,tmpmask1;
1481 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1482 __m256d one = _mm256_set1_pd(1.0);
1483 __m256d two = _mm256_set1_pd(2.0);
1489 jindex = nlist->jindex;
1491 shiftidx = nlist->shift;
1493 shiftvec = fr->shift_vec[0];
1494 fshift = fr->fshift[0];
1495 facel = _mm256_set1_pd(fr->epsfac);
1496 charge = mdatoms->chargeA;
1498 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
1499 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
1500 beta2 = _mm256_mul_pd(beta,beta);
1501 beta3 = _mm256_mul_pd(beta,beta2);
1503 ewtab = fr->ic->tabq_coul_F;
1504 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
1505 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
1507 /* Setup water-specific parameters */
1508 inr = nlist->iinr[0];
1509 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1510 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1511 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
1513 jq1 = _mm256_set1_pd(charge[inr+1]);
1514 jq2 = _mm256_set1_pd(charge[inr+2]);
1515 jq3 = _mm256_set1_pd(charge[inr+3]);
1516 qq11 = _mm256_mul_pd(iq1,jq1);
1517 qq12 = _mm256_mul_pd(iq1,jq2);
1518 qq13 = _mm256_mul_pd(iq1,jq3);
1519 qq21 = _mm256_mul_pd(iq2,jq1);
1520 qq22 = _mm256_mul_pd(iq2,jq2);
1521 qq23 = _mm256_mul_pd(iq2,jq3);
1522 qq31 = _mm256_mul_pd(iq3,jq1);
1523 qq32 = _mm256_mul_pd(iq3,jq2);
1524 qq33 = _mm256_mul_pd(iq3,jq3);
1526 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1527 rcutoff_scalar = fr->rcoulomb;
1528 rcutoff = _mm256_set1_pd(rcutoff_scalar);
1529 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
1531 /* Avoid stupid compiler warnings */
1532 jnrA = jnrB = jnrC = jnrD = 0;
1533 j_coord_offsetA = 0;
1534 j_coord_offsetB = 0;
1535 j_coord_offsetC = 0;
1536 j_coord_offsetD = 0;
1541 for(iidx=0;iidx<4*DIM;iidx++)
1543 scratch[iidx] = 0.0;
1546 /* Start outer loop over neighborlists */
1547 for(iidx=0; iidx<nri; iidx++)
1549 /* Load shift vector for this list */
1550 i_shift_offset = DIM*shiftidx[iidx];
1552 /* Load limits for loop over neighbors */
1553 j_index_start = jindex[iidx];
1554 j_index_end = jindex[iidx+1];
1556 /* Get outer coordinate index */
1558 i_coord_offset = DIM*inr;
1560 /* Load i particle coords and add shift vector */
1561 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1562 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1564 fix1 = _mm256_setzero_pd();
1565 fiy1 = _mm256_setzero_pd();
1566 fiz1 = _mm256_setzero_pd();
1567 fix2 = _mm256_setzero_pd();
1568 fiy2 = _mm256_setzero_pd();
1569 fiz2 = _mm256_setzero_pd();
1570 fix3 = _mm256_setzero_pd();
1571 fiy3 = _mm256_setzero_pd();
1572 fiz3 = _mm256_setzero_pd();
1574 /* Start inner kernel loop */
1575 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1578 /* Get j neighbor index, and coordinate index */
1580 jnrB = jjnr[jidx+1];
1581 jnrC = jjnr[jidx+2];
1582 jnrD = jjnr[jidx+3];
1583 j_coord_offsetA = DIM*jnrA;
1584 j_coord_offsetB = DIM*jnrB;
1585 j_coord_offsetC = DIM*jnrC;
1586 j_coord_offsetD = DIM*jnrD;
1588 /* load j atom coordinates */
1589 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1590 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1591 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1593 /* Calculate displacement vector */
1594 dx11 = _mm256_sub_pd(ix1,jx1);
1595 dy11 = _mm256_sub_pd(iy1,jy1);
1596 dz11 = _mm256_sub_pd(iz1,jz1);
1597 dx12 = _mm256_sub_pd(ix1,jx2);
1598 dy12 = _mm256_sub_pd(iy1,jy2);
1599 dz12 = _mm256_sub_pd(iz1,jz2);
1600 dx13 = _mm256_sub_pd(ix1,jx3);
1601 dy13 = _mm256_sub_pd(iy1,jy3);
1602 dz13 = _mm256_sub_pd(iz1,jz3);
1603 dx21 = _mm256_sub_pd(ix2,jx1);
1604 dy21 = _mm256_sub_pd(iy2,jy1);
1605 dz21 = _mm256_sub_pd(iz2,jz1);
1606 dx22 = _mm256_sub_pd(ix2,jx2);
1607 dy22 = _mm256_sub_pd(iy2,jy2);
1608 dz22 = _mm256_sub_pd(iz2,jz2);
1609 dx23 = _mm256_sub_pd(ix2,jx3);
1610 dy23 = _mm256_sub_pd(iy2,jy3);
1611 dz23 = _mm256_sub_pd(iz2,jz3);
1612 dx31 = _mm256_sub_pd(ix3,jx1);
1613 dy31 = _mm256_sub_pd(iy3,jy1);
1614 dz31 = _mm256_sub_pd(iz3,jz1);
1615 dx32 = _mm256_sub_pd(ix3,jx2);
1616 dy32 = _mm256_sub_pd(iy3,jy2);
1617 dz32 = _mm256_sub_pd(iz3,jz2);
1618 dx33 = _mm256_sub_pd(ix3,jx3);
1619 dy33 = _mm256_sub_pd(iy3,jy3);
1620 dz33 = _mm256_sub_pd(iz3,jz3);
1622 /* Calculate squared distance and things based on it */
1623 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1624 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1625 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
1626 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1627 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1628 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
1629 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
1630 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
1631 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
1633 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1634 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1635 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
1636 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1637 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1638 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
1639 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
1640 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
1641 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
1643 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1644 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1645 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
1646 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1647 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1648 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
1649 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
1650 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
1651 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
1653 fjx1 = _mm256_setzero_pd();
1654 fjy1 = _mm256_setzero_pd();
1655 fjz1 = _mm256_setzero_pd();
1656 fjx2 = _mm256_setzero_pd();
1657 fjy2 = _mm256_setzero_pd();
1658 fjz2 = _mm256_setzero_pd();
1659 fjx3 = _mm256_setzero_pd();
1660 fjy3 = _mm256_setzero_pd();
1661 fjz3 = _mm256_setzero_pd();
1663 /**************************
1664 * CALCULATE INTERACTIONS *
1665 **************************/
1667 if (gmx_mm256_any_lt(rsq11,rcutoff2))
1670 r11 = _mm256_mul_pd(rsq11,rinv11);
1672 /* EWALD ELECTROSTATICS */
1674 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1675 ewrt = _mm256_mul_pd(r11,ewtabscale);
1676 ewitab = _mm256_cvttpd_epi32(ewrt);
1677 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1678 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1679 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1681 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1682 felec = _mm256_mul_pd(_mm256_mul_pd(qq11,rinv11),_mm256_sub_pd(rinvsq11,felec));
1684 cutoff_mask = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
1688 fscal = _mm256_and_pd(fscal,cutoff_mask);
1690 /* Calculate temporary vectorial force */
1691 tx = _mm256_mul_pd(fscal,dx11);
1692 ty = _mm256_mul_pd(fscal,dy11);
1693 tz = _mm256_mul_pd(fscal,dz11);
1695 /* Update vectorial force */
1696 fix1 = _mm256_add_pd(fix1,tx);
1697 fiy1 = _mm256_add_pd(fiy1,ty);
1698 fiz1 = _mm256_add_pd(fiz1,tz);
1700 fjx1 = _mm256_add_pd(fjx1,tx);
1701 fjy1 = _mm256_add_pd(fjy1,ty);
1702 fjz1 = _mm256_add_pd(fjz1,tz);
1706 /**************************
1707 * CALCULATE INTERACTIONS *
1708 **************************/
1710 if (gmx_mm256_any_lt(rsq12,rcutoff2))
1713 r12 = _mm256_mul_pd(rsq12,rinv12);
1715 /* EWALD ELECTROSTATICS */
1717 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1718 ewrt = _mm256_mul_pd(r12,ewtabscale);
1719 ewitab = _mm256_cvttpd_epi32(ewrt);
1720 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1721 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1722 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1724 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1725 felec = _mm256_mul_pd(_mm256_mul_pd(qq12,rinv12),_mm256_sub_pd(rinvsq12,felec));
1727 cutoff_mask = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
1731 fscal = _mm256_and_pd(fscal,cutoff_mask);
1733 /* Calculate temporary vectorial force */
1734 tx = _mm256_mul_pd(fscal,dx12);
1735 ty = _mm256_mul_pd(fscal,dy12);
1736 tz = _mm256_mul_pd(fscal,dz12);
1738 /* Update vectorial force */
1739 fix1 = _mm256_add_pd(fix1,tx);
1740 fiy1 = _mm256_add_pd(fiy1,ty);
1741 fiz1 = _mm256_add_pd(fiz1,tz);
1743 fjx2 = _mm256_add_pd(fjx2,tx);
1744 fjy2 = _mm256_add_pd(fjy2,ty);
1745 fjz2 = _mm256_add_pd(fjz2,tz);
1749 /**************************
1750 * CALCULATE INTERACTIONS *
1751 **************************/
1753 if (gmx_mm256_any_lt(rsq13,rcutoff2))
1756 r13 = _mm256_mul_pd(rsq13,rinv13);
1758 /* EWALD ELECTROSTATICS */
1760 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1761 ewrt = _mm256_mul_pd(r13,ewtabscale);
1762 ewitab = _mm256_cvttpd_epi32(ewrt);
1763 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1764 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1765 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1767 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1768 felec = _mm256_mul_pd(_mm256_mul_pd(qq13,rinv13),_mm256_sub_pd(rinvsq13,felec));
1770 cutoff_mask = _mm256_cmp_pd(rsq13,rcutoff2,_CMP_LT_OQ);
1774 fscal = _mm256_and_pd(fscal,cutoff_mask);
1776 /* Calculate temporary vectorial force */
1777 tx = _mm256_mul_pd(fscal,dx13);
1778 ty = _mm256_mul_pd(fscal,dy13);
1779 tz = _mm256_mul_pd(fscal,dz13);
1781 /* Update vectorial force */
1782 fix1 = _mm256_add_pd(fix1,tx);
1783 fiy1 = _mm256_add_pd(fiy1,ty);
1784 fiz1 = _mm256_add_pd(fiz1,tz);
1786 fjx3 = _mm256_add_pd(fjx3,tx);
1787 fjy3 = _mm256_add_pd(fjy3,ty);
1788 fjz3 = _mm256_add_pd(fjz3,tz);
1792 /**************************
1793 * CALCULATE INTERACTIONS *
1794 **************************/
1796 if (gmx_mm256_any_lt(rsq21,rcutoff2))
1799 r21 = _mm256_mul_pd(rsq21,rinv21);
1801 /* EWALD ELECTROSTATICS */
1803 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1804 ewrt = _mm256_mul_pd(r21,ewtabscale);
1805 ewitab = _mm256_cvttpd_epi32(ewrt);
1806 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1807 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1808 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1810 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1811 felec = _mm256_mul_pd(_mm256_mul_pd(qq21,rinv21),_mm256_sub_pd(rinvsq21,felec));
1813 cutoff_mask = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
1817 fscal = _mm256_and_pd(fscal,cutoff_mask);
1819 /* Calculate temporary vectorial force */
1820 tx = _mm256_mul_pd(fscal,dx21);
1821 ty = _mm256_mul_pd(fscal,dy21);
1822 tz = _mm256_mul_pd(fscal,dz21);
1824 /* Update vectorial force */
1825 fix2 = _mm256_add_pd(fix2,tx);
1826 fiy2 = _mm256_add_pd(fiy2,ty);
1827 fiz2 = _mm256_add_pd(fiz2,tz);
1829 fjx1 = _mm256_add_pd(fjx1,tx);
1830 fjy1 = _mm256_add_pd(fjy1,ty);
1831 fjz1 = _mm256_add_pd(fjz1,tz);
1835 /**************************
1836 * CALCULATE INTERACTIONS *
1837 **************************/
1839 if (gmx_mm256_any_lt(rsq22,rcutoff2))
1842 r22 = _mm256_mul_pd(rsq22,rinv22);
1844 /* EWALD ELECTROSTATICS */
1846 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1847 ewrt = _mm256_mul_pd(r22,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(qq22,rinv22),_mm256_sub_pd(rinvsq22,felec));
1856 cutoff_mask = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
1860 fscal = _mm256_and_pd(fscal,cutoff_mask);
1862 /* Calculate temporary vectorial force */
1863 tx = _mm256_mul_pd(fscal,dx22);
1864 ty = _mm256_mul_pd(fscal,dy22);
1865 tz = _mm256_mul_pd(fscal,dz22);
1867 /* Update vectorial force */
1868 fix2 = _mm256_add_pd(fix2,tx);
1869 fiy2 = _mm256_add_pd(fiy2,ty);
1870 fiz2 = _mm256_add_pd(fiz2,tz);
1872 fjx2 = _mm256_add_pd(fjx2,tx);
1873 fjy2 = _mm256_add_pd(fjy2,ty);
1874 fjz2 = _mm256_add_pd(fjz2,tz);
1878 /**************************
1879 * CALCULATE INTERACTIONS *
1880 **************************/
1882 if (gmx_mm256_any_lt(rsq23,rcutoff2))
1885 r23 = _mm256_mul_pd(rsq23,rinv23);
1887 /* EWALD ELECTROSTATICS */
1889 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1890 ewrt = _mm256_mul_pd(r23,ewtabscale);
1891 ewitab = _mm256_cvttpd_epi32(ewrt);
1892 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1893 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1894 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1896 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1897 felec = _mm256_mul_pd(_mm256_mul_pd(qq23,rinv23),_mm256_sub_pd(rinvsq23,felec));
1899 cutoff_mask = _mm256_cmp_pd(rsq23,rcutoff2,_CMP_LT_OQ);
1903 fscal = _mm256_and_pd(fscal,cutoff_mask);
1905 /* Calculate temporary vectorial force */
1906 tx = _mm256_mul_pd(fscal,dx23);
1907 ty = _mm256_mul_pd(fscal,dy23);
1908 tz = _mm256_mul_pd(fscal,dz23);
1910 /* Update vectorial force */
1911 fix2 = _mm256_add_pd(fix2,tx);
1912 fiy2 = _mm256_add_pd(fiy2,ty);
1913 fiz2 = _mm256_add_pd(fiz2,tz);
1915 fjx3 = _mm256_add_pd(fjx3,tx);
1916 fjy3 = _mm256_add_pd(fjy3,ty);
1917 fjz3 = _mm256_add_pd(fjz3,tz);
1921 /**************************
1922 * CALCULATE INTERACTIONS *
1923 **************************/
1925 if (gmx_mm256_any_lt(rsq31,rcutoff2))
1928 r31 = _mm256_mul_pd(rsq31,rinv31);
1930 /* EWALD ELECTROSTATICS */
1932 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1933 ewrt = _mm256_mul_pd(r31,ewtabscale);
1934 ewitab = _mm256_cvttpd_epi32(ewrt);
1935 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1936 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1937 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1939 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1940 felec = _mm256_mul_pd(_mm256_mul_pd(qq31,rinv31),_mm256_sub_pd(rinvsq31,felec));
1942 cutoff_mask = _mm256_cmp_pd(rsq31,rcutoff2,_CMP_LT_OQ);
1946 fscal = _mm256_and_pd(fscal,cutoff_mask);
1948 /* Calculate temporary vectorial force */
1949 tx = _mm256_mul_pd(fscal,dx31);
1950 ty = _mm256_mul_pd(fscal,dy31);
1951 tz = _mm256_mul_pd(fscal,dz31);
1953 /* Update vectorial force */
1954 fix3 = _mm256_add_pd(fix3,tx);
1955 fiy3 = _mm256_add_pd(fiy3,ty);
1956 fiz3 = _mm256_add_pd(fiz3,tz);
1958 fjx1 = _mm256_add_pd(fjx1,tx);
1959 fjy1 = _mm256_add_pd(fjy1,ty);
1960 fjz1 = _mm256_add_pd(fjz1,tz);
1964 /**************************
1965 * CALCULATE INTERACTIONS *
1966 **************************/
1968 if (gmx_mm256_any_lt(rsq32,rcutoff2))
1971 r32 = _mm256_mul_pd(rsq32,rinv32);
1973 /* EWALD ELECTROSTATICS */
1975 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1976 ewrt = _mm256_mul_pd(r32,ewtabscale);
1977 ewitab = _mm256_cvttpd_epi32(ewrt);
1978 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1979 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1980 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1982 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1983 felec = _mm256_mul_pd(_mm256_mul_pd(qq32,rinv32),_mm256_sub_pd(rinvsq32,felec));
1985 cutoff_mask = _mm256_cmp_pd(rsq32,rcutoff2,_CMP_LT_OQ);
1989 fscal = _mm256_and_pd(fscal,cutoff_mask);
1991 /* Calculate temporary vectorial force */
1992 tx = _mm256_mul_pd(fscal,dx32);
1993 ty = _mm256_mul_pd(fscal,dy32);
1994 tz = _mm256_mul_pd(fscal,dz32);
1996 /* Update vectorial force */
1997 fix3 = _mm256_add_pd(fix3,tx);
1998 fiy3 = _mm256_add_pd(fiy3,ty);
1999 fiz3 = _mm256_add_pd(fiz3,tz);
2001 fjx2 = _mm256_add_pd(fjx2,tx);
2002 fjy2 = _mm256_add_pd(fjy2,ty);
2003 fjz2 = _mm256_add_pd(fjz2,tz);
2007 /**************************
2008 * CALCULATE INTERACTIONS *
2009 **************************/
2011 if (gmx_mm256_any_lt(rsq33,rcutoff2))
2014 r33 = _mm256_mul_pd(rsq33,rinv33);
2016 /* EWALD ELECTROSTATICS */
2018 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2019 ewrt = _mm256_mul_pd(r33,ewtabscale);
2020 ewitab = _mm256_cvttpd_epi32(ewrt);
2021 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2022 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2023 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2025 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2026 felec = _mm256_mul_pd(_mm256_mul_pd(qq33,rinv33),_mm256_sub_pd(rinvsq33,felec));
2028 cutoff_mask = _mm256_cmp_pd(rsq33,rcutoff2,_CMP_LT_OQ);
2032 fscal = _mm256_and_pd(fscal,cutoff_mask);
2034 /* Calculate temporary vectorial force */
2035 tx = _mm256_mul_pd(fscal,dx33);
2036 ty = _mm256_mul_pd(fscal,dy33);
2037 tz = _mm256_mul_pd(fscal,dz33);
2039 /* Update vectorial force */
2040 fix3 = _mm256_add_pd(fix3,tx);
2041 fiy3 = _mm256_add_pd(fiy3,ty);
2042 fiz3 = _mm256_add_pd(fiz3,tz);
2044 fjx3 = _mm256_add_pd(fjx3,tx);
2045 fjy3 = _mm256_add_pd(fjy3,ty);
2046 fjz3 = _mm256_add_pd(fjz3,tz);
2050 fjptrA = f+j_coord_offsetA;
2051 fjptrB = f+j_coord_offsetB;
2052 fjptrC = f+j_coord_offsetC;
2053 fjptrD = f+j_coord_offsetD;
2055 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
2056 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2058 /* Inner loop uses 351 flops */
2061 if(jidx<j_index_end)
2064 /* Get j neighbor index, and coordinate index */
2065 jnrlistA = jjnr[jidx];
2066 jnrlistB = jjnr[jidx+1];
2067 jnrlistC = jjnr[jidx+2];
2068 jnrlistD = jjnr[jidx+3];
2069 /* Sign of each element will be negative for non-real atoms.
2070 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2071 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
2073 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
2075 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
2076 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
2077 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
2079 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
2080 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
2081 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
2082 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
2083 j_coord_offsetA = DIM*jnrA;
2084 j_coord_offsetB = DIM*jnrB;
2085 j_coord_offsetC = DIM*jnrC;
2086 j_coord_offsetD = DIM*jnrD;
2088 /* load j atom coordinates */
2089 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
2090 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
2091 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
2093 /* Calculate displacement vector */
2094 dx11 = _mm256_sub_pd(ix1,jx1);
2095 dy11 = _mm256_sub_pd(iy1,jy1);
2096 dz11 = _mm256_sub_pd(iz1,jz1);
2097 dx12 = _mm256_sub_pd(ix1,jx2);
2098 dy12 = _mm256_sub_pd(iy1,jy2);
2099 dz12 = _mm256_sub_pd(iz1,jz2);
2100 dx13 = _mm256_sub_pd(ix1,jx3);
2101 dy13 = _mm256_sub_pd(iy1,jy3);
2102 dz13 = _mm256_sub_pd(iz1,jz3);
2103 dx21 = _mm256_sub_pd(ix2,jx1);
2104 dy21 = _mm256_sub_pd(iy2,jy1);
2105 dz21 = _mm256_sub_pd(iz2,jz1);
2106 dx22 = _mm256_sub_pd(ix2,jx2);
2107 dy22 = _mm256_sub_pd(iy2,jy2);
2108 dz22 = _mm256_sub_pd(iz2,jz2);
2109 dx23 = _mm256_sub_pd(ix2,jx3);
2110 dy23 = _mm256_sub_pd(iy2,jy3);
2111 dz23 = _mm256_sub_pd(iz2,jz3);
2112 dx31 = _mm256_sub_pd(ix3,jx1);
2113 dy31 = _mm256_sub_pd(iy3,jy1);
2114 dz31 = _mm256_sub_pd(iz3,jz1);
2115 dx32 = _mm256_sub_pd(ix3,jx2);
2116 dy32 = _mm256_sub_pd(iy3,jy2);
2117 dz32 = _mm256_sub_pd(iz3,jz2);
2118 dx33 = _mm256_sub_pd(ix3,jx3);
2119 dy33 = _mm256_sub_pd(iy3,jy3);
2120 dz33 = _mm256_sub_pd(iz3,jz3);
2122 /* Calculate squared distance and things based on it */
2123 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
2124 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
2125 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
2126 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
2127 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
2128 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
2129 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
2130 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
2131 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
2133 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
2134 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
2135 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
2136 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
2137 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
2138 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
2139 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
2140 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
2141 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
2143 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
2144 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
2145 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
2146 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
2147 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
2148 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
2149 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
2150 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
2151 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
2153 fjx1 = _mm256_setzero_pd();
2154 fjy1 = _mm256_setzero_pd();
2155 fjz1 = _mm256_setzero_pd();
2156 fjx2 = _mm256_setzero_pd();
2157 fjy2 = _mm256_setzero_pd();
2158 fjz2 = _mm256_setzero_pd();
2159 fjx3 = _mm256_setzero_pd();
2160 fjy3 = _mm256_setzero_pd();
2161 fjz3 = _mm256_setzero_pd();
2163 /**************************
2164 * CALCULATE INTERACTIONS *
2165 **************************/
2167 if (gmx_mm256_any_lt(rsq11,rcutoff2))
2170 r11 = _mm256_mul_pd(rsq11,rinv11);
2171 r11 = _mm256_andnot_pd(dummy_mask,r11);
2173 /* EWALD ELECTROSTATICS */
2175 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2176 ewrt = _mm256_mul_pd(r11,ewtabscale);
2177 ewitab = _mm256_cvttpd_epi32(ewrt);
2178 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2179 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2180 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2182 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2183 felec = _mm256_mul_pd(_mm256_mul_pd(qq11,rinv11),_mm256_sub_pd(rinvsq11,felec));
2185 cutoff_mask = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
2189 fscal = _mm256_and_pd(fscal,cutoff_mask);
2191 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2193 /* Calculate temporary vectorial force */
2194 tx = _mm256_mul_pd(fscal,dx11);
2195 ty = _mm256_mul_pd(fscal,dy11);
2196 tz = _mm256_mul_pd(fscal,dz11);
2198 /* Update vectorial force */
2199 fix1 = _mm256_add_pd(fix1,tx);
2200 fiy1 = _mm256_add_pd(fiy1,ty);
2201 fiz1 = _mm256_add_pd(fiz1,tz);
2203 fjx1 = _mm256_add_pd(fjx1,tx);
2204 fjy1 = _mm256_add_pd(fjy1,ty);
2205 fjz1 = _mm256_add_pd(fjz1,tz);
2209 /**************************
2210 * CALCULATE INTERACTIONS *
2211 **************************/
2213 if (gmx_mm256_any_lt(rsq12,rcutoff2))
2216 r12 = _mm256_mul_pd(rsq12,rinv12);
2217 r12 = _mm256_andnot_pd(dummy_mask,r12);
2219 /* EWALD ELECTROSTATICS */
2221 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2222 ewrt = _mm256_mul_pd(r12,ewtabscale);
2223 ewitab = _mm256_cvttpd_epi32(ewrt);
2224 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2225 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2226 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2228 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2229 felec = _mm256_mul_pd(_mm256_mul_pd(qq12,rinv12),_mm256_sub_pd(rinvsq12,felec));
2231 cutoff_mask = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
2235 fscal = _mm256_and_pd(fscal,cutoff_mask);
2237 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2239 /* Calculate temporary vectorial force */
2240 tx = _mm256_mul_pd(fscal,dx12);
2241 ty = _mm256_mul_pd(fscal,dy12);
2242 tz = _mm256_mul_pd(fscal,dz12);
2244 /* Update vectorial force */
2245 fix1 = _mm256_add_pd(fix1,tx);
2246 fiy1 = _mm256_add_pd(fiy1,ty);
2247 fiz1 = _mm256_add_pd(fiz1,tz);
2249 fjx2 = _mm256_add_pd(fjx2,tx);
2250 fjy2 = _mm256_add_pd(fjy2,ty);
2251 fjz2 = _mm256_add_pd(fjz2,tz);
2255 /**************************
2256 * CALCULATE INTERACTIONS *
2257 **************************/
2259 if (gmx_mm256_any_lt(rsq13,rcutoff2))
2262 r13 = _mm256_mul_pd(rsq13,rinv13);
2263 r13 = _mm256_andnot_pd(dummy_mask,r13);
2265 /* EWALD ELECTROSTATICS */
2267 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2268 ewrt = _mm256_mul_pd(r13,ewtabscale);
2269 ewitab = _mm256_cvttpd_epi32(ewrt);
2270 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2271 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2272 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2274 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2275 felec = _mm256_mul_pd(_mm256_mul_pd(qq13,rinv13),_mm256_sub_pd(rinvsq13,felec));
2277 cutoff_mask = _mm256_cmp_pd(rsq13,rcutoff2,_CMP_LT_OQ);
2281 fscal = _mm256_and_pd(fscal,cutoff_mask);
2283 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2285 /* Calculate temporary vectorial force */
2286 tx = _mm256_mul_pd(fscal,dx13);
2287 ty = _mm256_mul_pd(fscal,dy13);
2288 tz = _mm256_mul_pd(fscal,dz13);
2290 /* Update vectorial force */
2291 fix1 = _mm256_add_pd(fix1,tx);
2292 fiy1 = _mm256_add_pd(fiy1,ty);
2293 fiz1 = _mm256_add_pd(fiz1,tz);
2295 fjx3 = _mm256_add_pd(fjx3,tx);
2296 fjy3 = _mm256_add_pd(fjy3,ty);
2297 fjz3 = _mm256_add_pd(fjz3,tz);
2301 /**************************
2302 * CALCULATE INTERACTIONS *
2303 **************************/
2305 if (gmx_mm256_any_lt(rsq21,rcutoff2))
2308 r21 = _mm256_mul_pd(rsq21,rinv21);
2309 r21 = _mm256_andnot_pd(dummy_mask,r21);
2311 /* EWALD ELECTROSTATICS */
2313 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2314 ewrt = _mm256_mul_pd(r21,ewtabscale);
2315 ewitab = _mm256_cvttpd_epi32(ewrt);
2316 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2317 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2318 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2320 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2321 felec = _mm256_mul_pd(_mm256_mul_pd(qq21,rinv21),_mm256_sub_pd(rinvsq21,felec));
2323 cutoff_mask = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
2327 fscal = _mm256_and_pd(fscal,cutoff_mask);
2329 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2331 /* Calculate temporary vectorial force */
2332 tx = _mm256_mul_pd(fscal,dx21);
2333 ty = _mm256_mul_pd(fscal,dy21);
2334 tz = _mm256_mul_pd(fscal,dz21);
2336 /* Update vectorial force */
2337 fix2 = _mm256_add_pd(fix2,tx);
2338 fiy2 = _mm256_add_pd(fiy2,ty);
2339 fiz2 = _mm256_add_pd(fiz2,tz);
2341 fjx1 = _mm256_add_pd(fjx1,tx);
2342 fjy1 = _mm256_add_pd(fjy1,ty);
2343 fjz1 = _mm256_add_pd(fjz1,tz);
2347 /**************************
2348 * CALCULATE INTERACTIONS *
2349 **************************/
2351 if (gmx_mm256_any_lt(rsq22,rcutoff2))
2354 r22 = _mm256_mul_pd(rsq22,rinv22);
2355 r22 = _mm256_andnot_pd(dummy_mask,r22);
2357 /* EWALD ELECTROSTATICS */
2359 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2360 ewrt = _mm256_mul_pd(r22,ewtabscale);
2361 ewitab = _mm256_cvttpd_epi32(ewrt);
2362 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2363 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2364 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2366 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2367 felec = _mm256_mul_pd(_mm256_mul_pd(qq22,rinv22),_mm256_sub_pd(rinvsq22,felec));
2369 cutoff_mask = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
2373 fscal = _mm256_and_pd(fscal,cutoff_mask);
2375 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2377 /* Calculate temporary vectorial force */
2378 tx = _mm256_mul_pd(fscal,dx22);
2379 ty = _mm256_mul_pd(fscal,dy22);
2380 tz = _mm256_mul_pd(fscal,dz22);
2382 /* Update vectorial force */
2383 fix2 = _mm256_add_pd(fix2,tx);
2384 fiy2 = _mm256_add_pd(fiy2,ty);
2385 fiz2 = _mm256_add_pd(fiz2,tz);
2387 fjx2 = _mm256_add_pd(fjx2,tx);
2388 fjy2 = _mm256_add_pd(fjy2,ty);
2389 fjz2 = _mm256_add_pd(fjz2,tz);
2393 /**************************
2394 * CALCULATE INTERACTIONS *
2395 **************************/
2397 if (gmx_mm256_any_lt(rsq23,rcutoff2))
2400 r23 = _mm256_mul_pd(rsq23,rinv23);
2401 r23 = _mm256_andnot_pd(dummy_mask,r23);
2403 /* EWALD ELECTROSTATICS */
2405 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2406 ewrt = _mm256_mul_pd(r23,ewtabscale);
2407 ewitab = _mm256_cvttpd_epi32(ewrt);
2408 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2409 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2410 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2412 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2413 felec = _mm256_mul_pd(_mm256_mul_pd(qq23,rinv23),_mm256_sub_pd(rinvsq23,felec));
2415 cutoff_mask = _mm256_cmp_pd(rsq23,rcutoff2,_CMP_LT_OQ);
2419 fscal = _mm256_and_pd(fscal,cutoff_mask);
2421 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2423 /* Calculate temporary vectorial force */
2424 tx = _mm256_mul_pd(fscal,dx23);
2425 ty = _mm256_mul_pd(fscal,dy23);
2426 tz = _mm256_mul_pd(fscal,dz23);
2428 /* Update vectorial force */
2429 fix2 = _mm256_add_pd(fix2,tx);
2430 fiy2 = _mm256_add_pd(fiy2,ty);
2431 fiz2 = _mm256_add_pd(fiz2,tz);
2433 fjx3 = _mm256_add_pd(fjx3,tx);
2434 fjy3 = _mm256_add_pd(fjy3,ty);
2435 fjz3 = _mm256_add_pd(fjz3,tz);
2439 /**************************
2440 * CALCULATE INTERACTIONS *
2441 **************************/
2443 if (gmx_mm256_any_lt(rsq31,rcutoff2))
2446 r31 = _mm256_mul_pd(rsq31,rinv31);
2447 r31 = _mm256_andnot_pd(dummy_mask,r31);
2449 /* EWALD ELECTROSTATICS */
2451 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2452 ewrt = _mm256_mul_pd(r31,ewtabscale);
2453 ewitab = _mm256_cvttpd_epi32(ewrt);
2454 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2455 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2456 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2458 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2459 felec = _mm256_mul_pd(_mm256_mul_pd(qq31,rinv31),_mm256_sub_pd(rinvsq31,felec));
2461 cutoff_mask = _mm256_cmp_pd(rsq31,rcutoff2,_CMP_LT_OQ);
2465 fscal = _mm256_and_pd(fscal,cutoff_mask);
2467 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2469 /* Calculate temporary vectorial force */
2470 tx = _mm256_mul_pd(fscal,dx31);
2471 ty = _mm256_mul_pd(fscal,dy31);
2472 tz = _mm256_mul_pd(fscal,dz31);
2474 /* Update vectorial force */
2475 fix3 = _mm256_add_pd(fix3,tx);
2476 fiy3 = _mm256_add_pd(fiy3,ty);
2477 fiz3 = _mm256_add_pd(fiz3,tz);
2479 fjx1 = _mm256_add_pd(fjx1,tx);
2480 fjy1 = _mm256_add_pd(fjy1,ty);
2481 fjz1 = _mm256_add_pd(fjz1,tz);
2485 /**************************
2486 * CALCULATE INTERACTIONS *
2487 **************************/
2489 if (gmx_mm256_any_lt(rsq32,rcutoff2))
2492 r32 = _mm256_mul_pd(rsq32,rinv32);
2493 r32 = _mm256_andnot_pd(dummy_mask,r32);
2495 /* EWALD ELECTROSTATICS */
2497 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2498 ewrt = _mm256_mul_pd(r32,ewtabscale);
2499 ewitab = _mm256_cvttpd_epi32(ewrt);
2500 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2501 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2502 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2504 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2505 felec = _mm256_mul_pd(_mm256_mul_pd(qq32,rinv32),_mm256_sub_pd(rinvsq32,felec));
2507 cutoff_mask = _mm256_cmp_pd(rsq32,rcutoff2,_CMP_LT_OQ);
2511 fscal = _mm256_and_pd(fscal,cutoff_mask);
2513 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2515 /* Calculate temporary vectorial force */
2516 tx = _mm256_mul_pd(fscal,dx32);
2517 ty = _mm256_mul_pd(fscal,dy32);
2518 tz = _mm256_mul_pd(fscal,dz32);
2520 /* Update vectorial force */
2521 fix3 = _mm256_add_pd(fix3,tx);
2522 fiy3 = _mm256_add_pd(fiy3,ty);
2523 fiz3 = _mm256_add_pd(fiz3,tz);
2525 fjx2 = _mm256_add_pd(fjx2,tx);
2526 fjy2 = _mm256_add_pd(fjy2,ty);
2527 fjz2 = _mm256_add_pd(fjz2,tz);
2531 /**************************
2532 * CALCULATE INTERACTIONS *
2533 **************************/
2535 if (gmx_mm256_any_lt(rsq33,rcutoff2))
2538 r33 = _mm256_mul_pd(rsq33,rinv33);
2539 r33 = _mm256_andnot_pd(dummy_mask,r33);
2541 /* EWALD ELECTROSTATICS */
2543 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2544 ewrt = _mm256_mul_pd(r33,ewtabscale);
2545 ewitab = _mm256_cvttpd_epi32(ewrt);
2546 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2547 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2548 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2550 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2551 felec = _mm256_mul_pd(_mm256_mul_pd(qq33,rinv33),_mm256_sub_pd(rinvsq33,felec));
2553 cutoff_mask = _mm256_cmp_pd(rsq33,rcutoff2,_CMP_LT_OQ);
2557 fscal = _mm256_and_pd(fscal,cutoff_mask);
2559 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2561 /* Calculate temporary vectorial force */
2562 tx = _mm256_mul_pd(fscal,dx33);
2563 ty = _mm256_mul_pd(fscal,dy33);
2564 tz = _mm256_mul_pd(fscal,dz33);
2566 /* Update vectorial force */
2567 fix3 = _mm256_add_pd(fix3,tx);
2568 fiy3 = _mm256_add_pd(fiy3,ty);
2569 fiz3 = _mm256_add_pd(fiz3,tz);
2571 fjx3 = _mm256_add_pd(fjx3,tx);
2572 fjy3 = _mm256_add_pd(fjy3,ty);
2573 fjz3 = _mm256_add_pd(fjz3,tz);
2577 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2578 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2579 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2580 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2582 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
2583 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2585 /* Inner loop uses 360 flops */
2588 /* End of innermost loop */
2590 gmx_mm256_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2591 f+i_coord_offset+DIM,fshift+i_shift_offset);
2593 /* Increment number of inner iterations */
2594 inneriter += j_index_end - j_index_start;
2596 /* Outer loop uses 18 flops */
2599 /* Increment number of outer iterations */
2602 /* Update outer/inner flops */
2604 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*360);