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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 "types/simple.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_ElecEw_VdwLJ_GeomW3W3_VF_avx_256_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LennardJones
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwLJ_GeomW3W3_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 * vdwioffsetptr0;
87 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 real * vdwioffsetptr1;
89 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 real * vdwioffsetptr2;
91 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
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 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
99 __m256d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
100 __m256d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
101 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
102 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
103 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
104 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
105 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
106 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
107 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
110 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
113 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
114 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
116 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
117 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
119 __m256d dummy_mask,cutoff_mask;
120 __m128 tmpmask0,tmpmask1;
121 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
122 __m256d one = _mm256_set1_pd(1.0);
123 __m256d two = _mm256_set1_pd(2.0);
129 jindex = nlist->jindex;
131 shiftidx = nlist->shift;
133 shiftvec = fr->shift_vec[0];
134 fshift = fr->fshift[0];
135 facel = _mm256_set1_pd(fr->epsfac);
136 charge = mdatoms->chargeA;
137 nvdwtype = fr->ntype;
139 vdwtype = mdatoms->typeA;
141 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
142 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
143 beta2 = _mm256_mul_pd(beta,beta);
144 beta3 = _mm256_mul_pd(beta,beta2);
146 ewtab = fr->ic->tabq_coul_FDV0;
147 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
148 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
150 /* Setup water-specific parameters */
151 inr = nlist->iinr[0];
152 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
153 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
154 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
155 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
157 jq0 = _mm256_set1_pd(charge[inr+0]);
158 jq1 = _mm256_set1_pd(charge[inr+1]);
159 jq2 = _mm256_set1_pd(charge[inr+2]);
160 vdwjidx0A = 2*vdwtype[inr+0];
161 qq00 = _mm256_mul_pd(iq0,jq0);
162 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
163 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
164 qq01 = _mm256_mul_pd(iq0,jq1);
165 qq02 = _mm256_mul_pd(iq0,jq2);
166 qq10 = _mm256_mul_pd(iq1,jq0);
167 qq11 = _mm256_mul_pd(iq1,jq1);
168 qq12 = _mm256_mul_pd(iq1,jq2);
169 qq20 = _mm256_mul_pd(iq2,jq0);
170 qq21 = _mm256_mul_pd(iq2,jq1);
171 qq22 = _mm256_mul_pd(iq2,jq2);
173 /* Avoid stupid compiler warnings */
174 jnrA = jnrB = jnrC = jnrD = 0;
183 for(iidx=0;iidx<4*DIM;iidx++)
188 /* Start outer loop over neighborlists */
189 for(iidx=0; iidx<nri; iidx++)
191 /* Load shift vector for this list */
192 i_shift_offset = DIM*shiftidx[iidx];
194 /* Load limits for loop over neighbors */
195 j_index_start = jindex[iidx];
196 j_index_end = jindex[iidx+1];
198 /* Get outer coordinate index */
200 i_coord_offset = DIM*inr;
202 /* Load i particle coords and add shift vector */
203 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
204 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
206 fix0 = _mm256_setzero_pd();
207 fiy0 = _mm256_setzero_pd();
208 fiz0 = _mm256_setzero_pd();
209 fix1 = _mm256_setzero_pd();
210 fiy1 = _mm256_setzero_pd();
211 fiz1 = _mm256_setzero_pd();
212 fix2 = _mm256_setzero_pd();
213 fiy2 = _mm256_setzero_pd();
214 fiz2 = _mm256_setzero_pd();
216 /* Reset potential sums */
217 velecsum = _mm256_setzero_pd();
218 vvdwsum = _mm256_setzero_pd();
220 /* Start inner kernel loop */
221 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
224 /* Get j neighbor index, and coordinate index */
229 j_coord_offsetA = DIM*jnrA;
230 j_coord_offsetB = DIM*jnrB;
231 j_coord_offsetC = DIM*jnrC;
232 j_coord_offsetD = DIM*jnrD;
234 /* load j atom coordinates */
235 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
236 x+j_coord_offsetC,x+j_coord_offsetD,
237 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
239 /* Calculate displacement vector */
240 dx00 = _mm256_sub_pd(ix0,jx0);
241 dy00 = _mm256_sub_pd(iy0,jy0);
242 dz00 = _mm256_sub_pd(iz0,jz0);
243 dx01 = _mm256_sub_pd(ix0,jx1);
244 dy01 = _mm256_sub_pd(iy0,jy1);
245 dz01 = _mm256_sub_pd(iz0,jz1);
246 dx02 = _mm256_sub_pd(ix0,jx2);
247 dy02 = _mm256_sub_pd(iy0,jy2);
248 dz02 = _mm256_sub_pd(iz0,jz2);
249 dx10 = _mm256_sub_pd(ix1,jx0);
250 dy10 = _mm256_sub_pd(iy1,jy0);
251 dz10 = _mm256_sub_pd(iz1,jz0);
252 dx11 = _mm256_sub_pd(ix1,jx1);
253 dy11 = _mm256_sub_pd(iy1,jy1);
254 dz11 = _mm256_sub_pd(iz1,jz1);
255 dx12 = _mm256_sub_pd(ix1,jx2);
256 dy12 = _mm256_sub_pd(iy1,jy2);
257 dz12 = _mm256_sub_pd(iz1,jz2);
258 dx20 = _mm256_sub_pd(ix2,jx0);
259 dy20 = _mm256_sub_pd(iy2,jy0);
260 dz20 = _mm256_sub_pd(iz2,jz0);
261 dx21 = _mm256_sub_pd(ix2,jx1);
262 dy21 = _mm256_sub_pd(iy2,jy1);
263 dz21 = _mm256_sub_pd(iz2,jz1);
264 dx22 = _mm256_sub_pd(ix2,jx2);
265 dy22 = _mm256_sub_pd(iy2,jy2);
266 dz22 = _mm256_sub_pd(iz2,jz2);
268 /* Calculate squared distance and things based on it */
269 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
270 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
271 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
272 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
273 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
274 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
275 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
276 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
277 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
279 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
280 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
281 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
282 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
283 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
284 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
285 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
286 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
287 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
289 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
290 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
291 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
292 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
293 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
294 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
295 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
296 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
297 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
299 fjx0 = _mm256_setzero_pd();
300 fjy0 = _mm256_setzero_pd();
301 fjz0 = _mm256_setzero_pd();
302 fjx1 = _mm256_setzero_pd();
303 fjy1 = _mm256_setzero_pd();
304 fjz1 = _mm256_setzero_pd();
305 fjx2 = _mm256_setzero_pd();
306 fjy2 = _mm256_setzero_pd();
307 fjz2 = _mm256_setzero_pd();
309 /**************************
310 * CALCULATE INTERACTIONS *
311 **************************/
313 r00 = _mm256_mul_pd(rsq00,rinv00);
315 /* EWALD ELECTROSTATICS */
317 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
318 ewrt = _mm256_mul_pd(r00,ewtabscale);
319 ewitab = _mm256_cvttpd_epi32(ewrt);
320 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
321 ewitab = _mm_slli_epi32(ewitab,2);
322 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
323 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
324 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
325 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
326 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
327 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
328 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
329 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
330 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
332 /* LENNARD-JONES DISPERSION/REPULSION */
334 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
335 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
336 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
337 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
338 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
340 /* Update potential sum for this i atom from the interaction with this j atom. */
341 velecsum = _mm256_add_pd(velecsum,velec);
342 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
344 fscal = _mm256_add_pd(felec,fvdw);
346 /* Calculate temporary vectorial force */
347 tx = _mm256_mul_pd(fscal,dx00);
348 ty = _mm256_mul_pd(fscal,dy00);
349 tz = _mm256_mul_pd(fscal,dz00);
351 /* Update vectorial force */
352 fix0 = _mm256_add_pd(fix0,tx);
353 fiy0 = _mm256_add_pd(fiy0,ty);
354 fiz0 = _mm256_add_pd(fiz0,tz);
356 fjx0 = _mm256_add_pd(fjx0,tx);
357 fjy0 = _mm256_add_pd(fjy0,ty);
358 fjz0 = _mm256_add_pd(fjz0,tz);
360 /**************************
361 * CALCULATE INTERACTIONS *
362 **************************/
364 r01 = _mm256_mul_pd(rsq01,rinv01);
366 /* EWALD ELECTROSTATICS */
368 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
369 ewrt = _mm256_mul_pd(r01,ewtabscale);
370 ewitab = _mm256_cvttpd_epi32(ewrt);
371 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
372 ewitab = _mm_slli_epi32(ewitab,2);
373 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
374 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
375 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
376 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
377 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
378 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
379 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
380 velec = _mm256_mul_pd(qq01,_mm256_sub_pd(rinv01,velec));
381 felec = _mm256_mul_pd(_mm256_mul_pd(qq01,rinv01),_mm256_sub_pd(rinvsq01,felec));
383 /* Update potential sum for this i atom from the interaction with this j atom. */
384 velecsum = _mm256_add_pd(velecsum,velec);
388 /* Calculate temporary vectorial force */
389 tx = _mm256_mul_pd(fscal,dx01);
390 ty = _mm256_mul_pd(fscal,dy01);
391 tz = _mm256_mul_pd(fscal,dz01);
393 /* Update vectorial force */
394 fix0 = _mm256_add_pd(fix0,tx);
395 fiy0 = _mm256_add_pd(fiy0,ty);
396 fiz0 = _mm256_add_pd(fiz0,tz);
398 fjx1 = _mm256_add_pd(fjx1,tx);
399 fjy1 = _mm256_add_pd(fjy1,ty);
400 fjz1 = _mm256_add_pd(fjz1,tz);
402 /**************************
403 * CALCULATE INTERACTIONS *
404 **************************/
406 r02 = _mm256_mul_pd(rsq02,rinv02);
408 /* EWALD ELECTROSTATICS */
410 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
411 ewrt = _mm256_mul_pd(r02,ewtabscale);
412 ewitab = _mm256_cvttpd_epi32(ewrt);
413 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
414 ewitab = _mm_slli_epi32(ewitab,2);
415 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
416 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
417 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
418 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
419 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
420 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
421 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
422 velec = _mm256_mul_pd(qq02,_mm256_sub_pd(rinv02,velec));
423 felec = _mm256_mul_pd(_mm256_mul_pd(qq02,rinv02),_mm256_sub_pd(rinvsq02,felec));
425 /* Update potential sum for this i atom from the interaction with this j atom. */
426 velecsum = _mm256_add_pd(velecsum,velec);
430 /* Calculate temporary vectorial force */
431 tx = _mm256_mul_pd(fscal,dx02);
432 ty = _mm256_mul_pd(fscal,dy02);
433 tz = _mm256_mul_pd(fscal,dz02);
435 /* Update vectorial force */
436 fix0 = _mm256_add_pd(fix0,tx);
437 fiy0 = _mm256_add_pd(fiy0,ty);
438 fiz0 = _mm256_add_pd(fiz0,tz);
440 fjx2 = _mm256_add_pd(fjx2,tx);
441 fjy2 = _mm256_add_pd(fjy2,ty);
442 fjz2 = _mm256_add_pd(fjz2,tz);
444 /**************************
445 * CALCULATE INTERACTIONS *
446 **************************/
448 r10 = _mm256_mul_pd(rsq10,rinv10);
450 /* EWALD ELECTROSTATICS */
452 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
453 ewrt = _mm256_mul_pd(r10,ewtabscale);
454 ewitab = _mm256_cvttpd_epi32(ewrt);
455 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
456 ewitab = _mm_slli_epi32(ewitab,2);
457 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
458 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
459 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
460 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
461 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
462 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
463 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
464 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(rinv10,velec));
465 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
467 /* Update potential sum for this i atom from the interaction with this j atom. */
468 velecsum = _mm256_add_pd(velecsum,velec);
472 /* Calculate temporary vectorial force */
473 tx = _mm256_mul_pd(fscal,dx10);
474 ty = _mm256_mul_pd(fscal,dy10);
475 tz = _mm256_mul_pd(fscal,dz10);
477 /* Update vectorial force */
478 fix1 = _mm256_add_pd(fix1,tx);
479 fiy1 = _mm256_add_pd(fiy1,ty);
480 fiz1 = _mm256_add_pd(fiz1,tz);
482 fjx0 = _mm256_add_pd(fjx0,tx);
483 fjy0 = _mm256_add_pd(fjy0,ty);
484 fjz0 = _mm256_add_pd(fjz0,tz);
486 /**************************
487 * CALCULATE INTERACTIONS *
488 **************************/
490 r11 = _mm256_mul_pd(rsq11,rinv11);
492 /* EWALD ELECTROSTATICS */
494 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
495 ewrt = _mm256_mul_pd(r11,ewtabscale);
496 ewitab = _mm256_cvttpd_epi32(ewrt);
497 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
498 ewitab = _mm_slli_epi32(ewitab,2);
499 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
500 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
501 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
502 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
503 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
504 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
505 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
506 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(rinv11,velec));
507 felec = _mm256_mul_pd(_mm256_mul_pd(qq11,rinv11),_mm256_sub_pd(rinvsq11,felec));
509 /* Update potential sum for this i atom from the interaction with this j atom. */
510 velecsum = _mm256_add_pd(velecsum,velec);
514 /* Calculate temporary vectorial force */
515 tx = _mm256_mul_pd(fscal,dx11);
516 ty = _mm256_mul_pd(fscal,dy11);
517 tz = _mm256_mul_pd(fscal,dz11);
519 /* Update vectorial force */
520 fix1 = _mm256_add_pd(fix1,tx);
521 fiy1 = _mm256_add_pd(fiy1,ty);
522 fiz1 = _mm256_add_pd(fiz1,tz);
524 fjx1 = _mm256_add_pd(fjx1,tx);
525 fjy1 = _mm256_add_pd(fjy1,ty);
526 fjz1 = _mm256_add_pd(fjz1,tz);
528 /**************************
529 * CALCULATE INTERACTIONS *
530 **************************/
532 r12 = _mm256_mul_pd(rsq12,rinv12);
534 /* EWALD ELECTROSTATICS */
536 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
537 ewrt = _mm256_mul_pd(r12,ewtabscale);
538 ewitab = _mm256_cvttpd_epi32(ewrt);
539 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
540 ewitab = _mm_slli_epi32(ewitab,2);
541 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
542 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
543 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
544 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
545 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
546 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
547 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
548 velec = _mm256_mul_pd(qq12,_mm256_sub_pd(rinv12,velec));
549 felec = _mm256_mul_pd(_mm256_mul_pd(qq12,rinv12),_mm256_sub_pd(rinvsq12,felec));
551 /* Update potential sum for this i atom from the interaction with this j atom. */
552 velecsum = _mm256_add_pd(velecsum,velec);
556 /* Calculate temporary vectorial force */
557 tx = _mm256_mul_pd(fscal,dx12);
558 ty = _mm256_mul_pd(fscal,dy12);
559 tz = _mm256_mul_pd(fscal,dz12);
561 /* Update vectorial force */
562 fix1 = _mm256_add_pd(fix1,tx);
563 fiy1 = _mm256_add_pd(fiy1,ty);
564 fiz1 = _mm256_add_pd(fiz1,tz);
566 fjx2 = _mm256_add_pd(fjx2,tx);
567 fjy2 = _mm256_add_pd(fjy2,ty);
568 fjz2 = _mm256_add_pd(fjz2,tz);
570 /**************************
571 * CALCULATE INTERACTIONS *
572 **************************/
574 r20 = _mm256_mul_pd(rsq20,rinv20);
576 /* EWALD ELECTROSTATICS */
578 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
579 ewrt = _mm256_mul_pd(r20,ewtabscale);
580 ewitab = _mm256_cvttpd_epi32(ewrt);
581 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
582 ewitab = _mm_slli_epi32(ewitab,2);
583 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
584 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
585 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
586 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
587 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
588 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
589 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
590 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(rinv20,velec));
591 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
593 /* Update potential sum for this i atom from the interaction with this j atom. */
594 velecsum = _mm256_add_pd(velecsum,velec);
598 /* Calculate temporary vectorial force */
599 tx = _mm256_mul_pd(fscal,dx20);
600 ty = _mm256_mul_pd(fscal,dy20);
601 tz = _mm256_mul_pd(fscal,dz20);
603 /* Update vectorial force */
604 fix2 = _mm256_add_pd(fix2,tx);
605 fiy2 = _mm256_add_pd(fiy2,ty);
606 fiz2 = _mm256_add_pd(fiz2,tz);
608 fjx0 = _mm256_add_pd(fjx0,tx);
609 fjy0 = _mm256_add_pd(fjy0,ty);
610 fjz0 = _mm256_add_pd(fjz0,tz);
612 /**************************
613 * CALCULATE INTERACTIONS *
614 **************************/
616 r21 = _mm256_mul_pd(rsq21,rinv21);
618 /* EWALD ELECTROSTATICS */
620 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
621 ewrt = _mm256_mul_pd(r21,ewtabscale);
622 ewitab = _mm256_cvttpd_epi32(ewrt);
623 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
624 ewitab = _mm_slli_epi32(ewitab,2);
625 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
626 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
627 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
628 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
629 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
630 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
631 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
632 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(rinv21,velec));
633 felec = _mm256_mul_pd(_mm256_mul_pd(qq21,rinv21),_mm256_sub_pd(rinvsq21,felec));
635 /* Update potential sum for this i atom from the interaction with this j atom. */
636 velecsum = _mm256_add_pd(velecsum,velec);
640 /* Calculate temporary vectorial force */
641 tx = _mm256_mul_pd(fscal,dx21);
642 ty = _mm256_mul_pd(fscal,dy21);
643 tz = _mm256_mul_pd(fscal,dz21);
645 /* Update vectorial force */
646 fix2 = _mm256_add_pd(fix2,tx);
647 fiy2 = _mm256_add_pd(fiy2,ty);
648 fiz2 = _mm256_add_pd(fiz2,tz);
650 fjx1 = _mm256_add_pd(fjx1,tx);
651 fjy1 = _mm256_add_pd(fjy1,ty);
652 fjz1 = _mm256_add_pd(fjz1,tz);
654 /**************************
655 * CALCULATE INTERACTIONS *
656 **************************/
658 r22 = _mm256_mul_pd(rsq22,rinv22);
660 /* EWALD ELECTROSTATICS */
662 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
663 ewrt = _mm256_mul_pd(r22,ewtabscale);
664 ewitab = _mm256_cvttpd_epi32(ewrt);
665 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
666 ewitab = _mm_slli_epi32(ewitab,2);
667 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
668 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
669 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
670 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
671 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
672 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
673 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
674 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(rinv22,velec));
675 felec = _mm256_mul_pd(_mm256_mul_pd(qq22,rinv22),_mm256_sub_pd(rinvsq22,felec));
677 /* Update potential sum for this i atom from the interaction with this j atom. */
678 velecsum = _mm256_add_pd(velecsum,velec);
682 /* Calculate temporary vectorial force */
683 tx = _mm256_mul_pd(fscal,dx22);
684 ty = _mm256_mul_pd(fscal,dy22);
685 tz = _mm256_mul_pd(fscal,dz22);
687 /* Update vectorial force */
688 fix2 = _mm256_add_pd(fix2,tx);
689 fiy2 = _mm256_add_pd(fiy2,ty);
690 fiz2 = _mm256_add_pd(fiz2,tz);
692 fjx2 = _mm256_add_pd(fjx2,tx);
693 fjy2 = _mm256_add_pd(fjy2,ty);
694 fjz2 = _mm256_add_pd(fjz2,tz);
696 fjptrA = f+j_coord_offsetA;
697 fjptrB = f+j_coord_offsetB;
698 fjptrC = f+j_coord_offsetC;
699 fjptrD = f+j_coord_offsetD;
701 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
702 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
704 /* Inner loop uses 381 flops */
710 /* Get j neighbor index, and coordinate index */
711 jnrlistA = jjnr[jidx];
712 jnrlistB = jjnr[jidx+1];
713 jnrlistC = jjnr[jidx+2];
714 jnrlistD = jjnr[jidx+3];
715 /* Sign of each element will be negative for non-real atoms.
716 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
717 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
719 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
721 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
722 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
723 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
725 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
726 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
727 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
728 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
729 j_coord_offsetA = DIM*jnrA;
730 j_coord_offsetB = DIM*jnrB;
731 j_coord_offsetC = DIM*jnrC;
732 j_coord_offsetD = DIM*jnrD;
734 /* load j atom coordinates */
735 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
736 x+j_coord_offsetC,x+j_coord_offsetD,
737 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
739 /* Calculate displacement vector */
740 dx00 = _mm256_sub_pd(ix0,jx0);
741 dy00 = _mm256_sub_pd(iy0,jy0);
742 dz00 = _mm256_sub_pd(iz0,jz0);
743 dx01 = _mm256_sub_pd(ix0,jx1);
744 dy01 = _mm256_sub_pd(iy0,jy1);
745 dz01 = _mm256_sub_pd(iz0,jz1);
746 dx02 = _mm256_sub_pd(ix0,jx2);
747 dy02 = _mm256_sub_pd(iy0,jy2);
748 dz02 = _mm256_sub_pd(iz0,jz2);
749 dx10 = _mm256_sub_pd(ix1,jx0);
750 dy10 = _mm256_sub_pd(iy1,jy0);
751 dz10 = _mm256_sub_pd(iz1,jz0);
752 dx11 = _mm256_sub_pd(ix1,jx1);
753 dy11 = _mm256_sub_pd(iy1,jy1);
754 dz11 = _mm256_sub_pd(iz1,jz1);
755 dx12 = _mm256_sub_pd(ix1,jx2);
756 dy12 = _mm256_sub_pd(iy1,jy2);
757 dz12 = _mm256_sub_pd(iz1,jz2);
758 dx20 = _mm256_sub_pd(ix2,jx0);
759 dy20 = _mm256_sub_pd(iy2,jy0);
760 dz20 = _mm256_sub_pd(iz2,jz0);
761 dx21 = _mm256_sub_pd(ix2,jx1);
762 dy21 = _mm256_sub_pd(iy2,jy1);
763 dz21 = _mm256_sub_pd(iz2,jz1);
764 dx22 = _mm256_sub_pd(ix2,jx2);
765 dy22 = _mm256_sub_pd(iy2,jy2);
766 dz22 = _mm256_sub_pd(iz2,jz2);
768 /* Calculate squared distance and things based on it */
769 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
770 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
771 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
772 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
773 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
774 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
775 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
776 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
777 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
779 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
780 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
781 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
782 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
783 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
784 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
785 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
786 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
787 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
789 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
790 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
791 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
792 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
793 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
794 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
795 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
796 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
797 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
799 fjx0 = _mm256_setzero_pd();
800 fjy0 = _mm256_setzero_pd();
801 fjz0 = _mm256_setzero_pd();
802 fjx1 = _mm256_setzero_pd();
803 fjy1 = _mm256_setzero_pd();
804 fjz1 = _mm256_setzero_pd();
805 fjx2 = _mm256_setzero_pd();
806 fjy2 = _mm256_setzero_pd();
807 fjz2 = _mm256_setzero_pd();
809 /**************************
810 * CALCULATE INTERACTIONS *
811 **************************/
813 r00 = _mm256_mul_pd(rsq00,rinv00);
814 r00 = _mm256_andnot_pd(dummy_mask,r00);
816 /* EWALD ELECTROSTATICS */
818 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
819 ewrt = _mm256_mul_pd(r00,ewtabscale);
820 ewitab = _mm256_cvttpd_epi32(ewrt);
821 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
822 ewitab = _mm_slli_epi32(ewitab,2);
823 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
824 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
825 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
826 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
827 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
828 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
829 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
830 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
831 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
833 /* LENNARD-JONES DISPERSION/REPULSION */
835 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
836 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
837 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
838 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
839 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
841 /* Update potential sum for this i atom from the interaction with this j atom. */
842 velec = _mm256_andnot_pd(dummy_mask,velec);
843 velecsum = _mm256_add_pd(velecsum,velec);
844 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
845 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
847 fscal = _mm256_add_pd(felec,fvdw);
849 fscal = _mm256_andnot_pd(dummy_mask,fscal);
851 /* Calculate temporary vectorial force */
852 tx = _mm256_mul_pd(fscal,dx00);
853 ty = _mm256_mul_pd(fscal,dy00);
854 tz = _mm256_mul_pd(fscal,dz00);
856 /* Update vectorial force */
857 fix0 = _mm256_add_pd(fix0,tx);
858 fiy0 = _mm256_add_pd(fiy0,ty);
859 fiz0 = _mm256_add_pd(fiz0,tz);
861 fjx0 = _mm256_add_pd(fjx0,tx);
862 fjy0 = _mm256_add_pd(fjy0,ty);
863 fjz0 = _mm256_add_pd(fjz0,tz);
865 /**************************
866 * CALCULATE INTERACTIONS *
867 **************************/
869 r01 = _mm256_mul_pd(rsq01,rinv01);
870 r01 = _mm256_andnot_pd(dummy_mask,r01);
872 /* EWALD ELECTROSTATICS */
874 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
875 ewrt = _mm256_mul_pd(r01,ewtabscale);
876 ewitab = _mm256_cvttpd_epi32(ewrt);
877 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
878 ewitab = _mm_slli_epi32(ewitab,2);
879 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
880 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
881 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
882 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
883 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
884 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
885 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
886 velec = _mm256_mul_pd(qq01,_mm256_sub_pd(rinv01,velec));
887 felec = _mm256_mul_pd(_mm256_mul_pd(qq01,rinv01),_mm256_sub_pd(rinvsq01,felec));
889 /* Update potential sum for this i atom from the interaction with this j atom. */
890 velec = _mm256_andnot_pd(dummy_mask,velec);
891 velecsum = _mm256_add_pd(velecsum,velec);
895 fscal = _mm256_andnot_pd(dummy_mask,fscal);
897 /* Calculate temporary vectorial force */
898 tx = _mm256_mul_pd(fscal,dx01);
899 ty = _mm256_mul_pd(fscal,dy01);
900 tz = _mm256_mul_pd(fscal,dz01);
902 /* Update vectorial force */
903 fix0 = _mm256_add_pd(fix0,tx);
904 fiy0 = _mm256_add_pd(fiy0,ty);
905 fiz0 = _mm256_add_pd(fiz0,tz);
907 fjx1 = _mm256_add_pd(fjx1,tx);
908 fjy1 = _mm256_add_pd(fjy1,ty);
909 fjz1 = _mm256_add_pd(fjz1,tz);
911 /**************************
912 * CALCULATE INTERACTIONS *
913 **************************/
915 r02 = _mm256_mul_pd(rsq02,rinv02);
916 r02 = _mm256_andnot_pd(dummy_mask,r02);
918 /* EWALD ELECTROSTATICS */
920 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
921 ewrt = _mm256_mul_pd(r02,ewtabscale);
922 ewitab = _mm256_cvttpd_epi32(ewrt);
923 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
924 ewitab = _mm_slli_epi32(ewitab,2);
925 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
926 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
927 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
928 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
929 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
930 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
931 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
932 velec = _mm256_mul_pd(qq02,_mm256_sub_pd(rinv02,velec));
933 felec = _mm256_mul_pd(_mm256_mul_pd(qq02,rinv02),_mm256_sub_pd(rinvsq02,felec));
935 /* Update potential sum for this i atom from the interaction with this j atom. */
936 velec = _mm256_andnot_pd(dummy_mask,velec);
937 velecsum = _mm256_add_pd(velecsum,velec);
941 fscal = _mm256_andnot_pd(dummy_mask,fscal);
943 /* Calculate temporary vectorial force */
944 tx = _mm256_mul_pd(fscal,dx02);
945 ty = _mm256_mul_pd(fscal,dy02);
946 tz = _mm256_mul_pd(fscal,dz02);
948 /* Update vectorial force */
949 fix0 = _mm256_add_pd(fix0,tx);
950 fiy0 = _mm256_add_pd(fiy0,ty);
951 fiz0 = _mm256_add_pd(fiz0,tz);
953 fjx2 = _mm256_add_pd(fjx2,tx);
954 fjy2 = _mm256_add_pd(fjy2,ty);
955 fjz2 = _mm256_add_pd(fjz2,tz);
957 /**************************
958 * CALCULATE INTERACTIONS *
959 **************************/
961 r10 = _mm256_mul_pd(rsq10,rinv10);
962 r10 = _mm256_andnot_pd(dummy_mask,r10);
964 /* EWALD ELECTROSTATICS */
966 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
967 ewrt = _mm256_mul_pd(r10,ewtabscale);
968 ewitab = _mm256_cvttpd_epi32(ewrt);
969 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
970 ewitab = _mm_slli_epi32(ewitab,2);
971 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
972 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
973 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
974 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
975 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
976 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
977 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
978 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(rinv10,velec));
979 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
981 /* Update potential sum for this i atom from the interaction with this j atom. */
982 velec = _mm256_andnot_pd(dummy_mask,velec);
983 velecsum = _mm256_add_pd(velecsum,velec);
987 fscal = _mm256_andnot_pd(dummy_mask,fscal);
989 /* Calculate temporary vectorial force */
990 tx = _mm256_mul_pd(fscal,dx10);
991 ty = _mm256_mul_pd(fscal,dy10);
992 tz = _mm256_mul_pd(fscal,dz10);
994 /* Update vectorial force */
995 fix1 = _mm256_add_pd(fix1,tx);
996 fiy1 = _mm256_add_pd(fiy1,ty);
997 fiz1 = _mm256_add_pd(fiz1,tz);
999 fjx0 = _mm256_add_pd(fjx0,tx);
1000 fjy0 = _mm256_add_pd(fjy0,ty);
1001 fjz0 = _mm256_add_pd(fjz0,tz);
1003 /**************************
1004 * CALCULATE INTERACTIONS *
1005 **************************/
1007 r11 = _mm256_mul_pd(rsq11,rinv11);
1008 r11 = _mm256_andnot_pd(dummy_mask,r11);
1010 /* EWALD ELECTROSTATICS */
1012 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1013 ewrt = _mm256_mul_pd(r11,ewtabscale);
1014 ewitab = _mm256_cvttpd_epi32(ewrt);
1015 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1016 ewitab = _mm_slli_epi32(ewitab,2);
1017 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1018 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1019 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1020 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1021 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1022 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1023 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1024 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(rinv11,velec));
1025 felec = _mm256_mul_pd(_mm256_mul_pd(qq11,rinv11),_mm256_sub_pd(rinvsq11,felec));
1027 /* Update potential sum for this i atom from the interaction with this j atom. */
1028 velec = _mm256_andnot_pd(dummy_mask,velec);
1029 velecsum = _mm256_add_pd(velecsum,velec);
1033 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1035 /* Calculate temporary vectorial force */
1036 tx = _mm256_mul_pd(fscal,dx11);
1037 ty = _mm256_mul_pd(fscal,dy11);
1038 tz = _mm256_mul_pd(fscal,dz11);
1040 /* Update vectorial force */
1041 fix1 = _mm256_add_pd(fix1,tx);
1042 fiy1 = _mm256_add_pd(fiy1,ty);
1043 fiz1 = _mm256_add_pd(fiz1,tz);
1045 fjx1 = _mm256_add_pd(fjx1,tx);
1046 fjy1 = _mm256_add_pd(fjy1,ty);
1047 fjz1 = _mm256_add_pd(fjz1,tz);
1049 /**************************
1050 * CALCULATE INTERACTIONS *
1051 **************************/
1053 r12 = _mm256_mul_pd(rsq12,rinv12);
1054 r12 = _mm256_andnot_pd(dummy_mask,r12);
1056 /* EWALD ELECTROSTATICS */
1058 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1059 ewrt = _mm256_mul_pd(r12,ewtabscale);
1060 ewitab = _mm256_cvttpd_epi32(ewrt);
1061 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1062 ewitab = _mm_slli_epi32(ewitab,2);
1063 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1064 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1065 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1066 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1067 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1068 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1069 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1070 velec = _mm256_mul_pd(qq12,_mm256_sub_pd(rinv12,velec));
1071 felec = _mm256_mul_pd(_mm256_mul_pd(qq12,rinv12),_mm256_sub_pd(rinvsq12,felec));
1073 /* Update potential sum for this i atom from the interaction with this j atom. */
1074 velec = _mm256_andnot_pd(dummy_mask,velec);
1075 velecsum = _mm256_add_pd(velecsum,velec);
1079 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1081 /* Calculate temporary vectorial force */
1082 tx = _mm256_mul_pd(fscal,dx12);
1083 ty = _mm256_mul_pd(fscal,dy12);
1084 tz = _mm256_mul_pd(fscal,dz12);
1086 /* Update vectorial force */
1087 fix1 = _mm256_add_pd(fix1,tx);
1088 fiy1 = _mm256_add_pd(fiy1,ty);
1089 fiz1 = _mm256_add_pd(fiz1,tz);
1091 fjx2 = _mm256_add_pd(fjx2,tx);
1092 fjy2 = _mm256_add_pd(fjy2,ty);
1093 fjz2 = _mm256_add_pd(fjz2,tz);
1095 /**************************
1096 * CALCULATE INTERACTIONS *
1097 **************************/
1099 r20 = _mm256_mul_pd(rsq20,rinv20);
1100 r20 = _mm256_andnot_pd(dummy_mask,r20);
1102 /* EWALD ELECTROSTATICS */
1104 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1105 ewrt = _mm256_mul_pd(r20,ewtabscale);
1106 ewitab = _mm256_cvttpd_epi32(ewrt);
1107 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1108 ewitab = _mm_slli_epi32(ewitab,2);
1109 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1110 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1111 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1112 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1113 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1114 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1115 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1116 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(rinv20,velec));
1117 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1119 /* Update potential sum for this i atom from the interaction with this j atom. */
1120 velec = _mm256_andnot_pd(dummy_mask,velec);
1121 velecsum = _mm256_add_pd(velecsum,velec);
1125 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1127 /* Calculate temporary vectorial force */
1128 tx = _mm256_mul_pd(fscal,dx20);
1129 ty = _mm256_mul_pd(fscal,dy20);
1130 tz = _mm256_mul_pd(fscal,dz20);
1132 /* Update vectorial force */
1133 fix2 = _mm256_add_pd(fix2,tx);
1134 fiy2 = _mm256_add_pd(fiy2,ty);
1135 fiz2 = _mm256_add_pd(fiz2,tz);
1137 fjx0 = _mm256_add_pd(fjx0,tx);
1138 fjy0 = _mm256_add_pd(fjy0,ty);
1139 fjz0 = _mm256_add_pd(fjz0,tz);
1141 /**************************
1142 * CALCULATE INTERACTIONS *
1143 **************************/
1145 r21 = _mm256_mul_pd(rsq21,rinv21);
1146 r21 = _mm256_andnot_pd(dummy_mask,r21);
1148 /* EWALD ELECTROSTATICS */
1150 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1151 ewrt = _mm256_mul_pd(r21,ewtabscale);
1152 ewitab = _mm256_cvttpd_epi32(ewrt);
1153 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1154 ewitab = _mm_slli_epi32(ewitab,2);
1155 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1156 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1157 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1158 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1159 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1160 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1161 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1162 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(rinv21,velec));
1163 felec = _mm256_mul_pd(_mm256_mul_pd(qq21,rinv21),_mm256_sub_pd(rinvsq21,felec));
1165 /* Update potential sum for this i atom from the interaction with this j atom. */
1166 velec = _mm256_andnot_pd(dummy_mask,velec);
1167 velecsum = _mm256_add_pd(velecsum,velec);
1171 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1173 /* Calculate temporary vectorial force */
1174 tx = _mm256_mul_pd(fscal,dx21);
1175 ty = _mm256_mul_pd(fscal,dy21);
1176 tz = _mm256_mul_pd(fscal,dz21);
1178 /* Update vectorial force */
1179 fix2 = _mm256_add_pd(fix2,tx);
1180 fiy2 = _mm256_add_pd(fiy2,ty);
1181 fiz2 = _mm256_add_pd(fiz2,tz);
1183 fjx1 = _mm256_add_pd(fjx1,tx);
1184 fjy1 = _mm256_add_pd(fjy1,ty);
1185 fjz1 = _mm256_add_pd(fjz1,tz);
1187 /**************************
1188 * CALCULATE INTERACTIONS *
1189 **************************/
1191 r22 = _mm256_mul_pd(rsq22,rinv22);
1192 r22 = _mm256_andnot_pd(dummy_mask,r22);
1194 /* EWALD ELECTROSTATICS */
1196 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1197 ewrt = _mm256_mul_pd(r22,ewtabscale);
1198 ewitab = _mm256_cvttpd_epi32(ewrt);
1199 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1200 ewitab = _mm_slli_epi32(ewitab,2);
1201 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1202 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1203 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1204 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1205 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1206 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1207 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1208 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(rinv22,velec));
1209 felec = _mm256_mul_pd(_mm256_mul_pd(qq22,rinv22),_mm256_sub_pd(rinvsq22,felec));
1211 /* Update potential sum for this i atom from the interaction with this j atom. */
1212 velec = _mm256_andnot_pd(dummy_mask,velec);
1213 velecsum = _mm256_add_pd(velecsum,velec);
1217 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1219 /* Calculate temporary vectorial force */
1220 tx = _mm256_mul_pd(fscal,dx22);
1221 ty = _mm256_mul_pd(fscal,dy22);
1222 tz = _mm256_mul_pd(fscal,dz22);
1224 /* Update vectorial force */
1225 fix2 = _mm256_add_pd(fix2,tx);
1226 fiy2 = _mm256_add_pd(fiy2,ty);
1227 fiz2 = _mm256_add_pd(fiz2,tz);
1229 fjx2 = _mm256_add_pd(fjx2,tx);
1230 fjy2 = _mm256_add_pd(fjy2,ty);
1231 fjz2 = _mm256_add_pd(fjz2,tz);
1233 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1234 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1235 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1236 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1238 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1239 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1241 /* Inner loop uses 390 flops */
1244 /* End of innermost loop */
1246 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1247 f+i_coord_offset,fshift+i_shift_offset);
1250 /* Update potential energies */
1251 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1252 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1254 /* Increment number of inner iterations */
1255 inneriter += j_index_end - j_index_start;
1257 /* Outer loop uses 20 flops */
1260 /* Increment number of outer iterations */
1263 /* Update outer/inner flops */
1265 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*390);
1268 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW3W3_F_avx_256_double
1269 * Electrostatics interaction: Ewald
1270 * VdW interaction: LennardJones
1271 * Geometry: Water3-Water3
1272 * Calculate force/pot: Force
1275 nb_kernel_ElecEw_VdwLJ_GeomW3W3_F_avx_256_double
1276 (t_nblist * gmx_restrict nlist,
1277 rvec * gmx_restrict xx,
1278 rvec * gmx_restrict ff,
1279 t_forcerec * gmx_restrict fr,
1280 t_mdatoms * gmx_restrict mdatoms,
1281 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1282 t_nrnb * gmx_restrict nrnb)
1284 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1285 * just 0 for non-waters.
1286 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
1287 * jnr indices corresponding to data put in the four positions in the SIMD register.
1289 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1290 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1291 int jnrA,jnrB,jnrC,jnrD;
1292 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1293 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1294 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1295 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1296 real rcutoff_scalar;
1297 real *shiftvec,*fshift,*x,*f;
1298 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1299 real scratch[4*DIM];
1300 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1301 real * vdwioffsetptr0;
1302 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1303 real * vdwioffsetptr1;
1304 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1305 real * vdwioffsetptr2;
1306 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1307 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1308 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1309 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1310 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1311 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1312 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1313 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1314 __m256d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1315 __m256d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1316 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1317 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1318 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1319 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1320 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1321 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1322 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
1325 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1328 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
1329 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
1331 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1332 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1334 __m256d dummy_mask,cutoff_mask;
1335 __m128 tmpmask0,tmpmask1;
1336 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1337 __m256d one = _mm256_set1_pd(1.0);
1338 __m256d two = _mm256_set1_pd(2.0);
1344 jindex = nlist->jindex;
1346 shiftidx = nlist->shift;
1348 shiftvec = fr->shift_vec[0];
1349 fshift = fr->fshift[0];
1350 facel = _mm256_set1_pd(fr->epsfac);
1351 charge = mdatoms->chargeA;
1352 nvdwtype = fr->ntype;
1353 vdwparam = fr->nbfp;
1354 vdwtype = mdatoms->typeA;
1356 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
1357 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
1358 beta2 = _mm256_mul_pd(beta,beta);
1359 beta3 = _mm256_mul_pd(beta,beta2);
1361 ewtab = fr->ic->tabq_coul_F;
1362 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
1363 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
1365 /* Setup water-specific parameters */
1366 inr = nlist->iinr[0];
1367 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
1368 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1369 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1370 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1372 jq0 = _mm256_set1_pd(charge[inr+0]);
1373 jq1 = _mm256_set1_pd(charge[inr+1]);
1374 jq2 = _mm256_set1_pd(charge[inr+2]);
1375 vdwjidx0A = 2*vdwtype[inr+0];
1376 qq00 = _mm256_mul_pd(iq0,jq0);
1377 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
1378 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
1379 qq01 = _mm256_mul_pd(iq0,jq1);
1380 qq02 = _mm256_mul_pd(iq0,jq2);
1381 qq10 = _mm256_mul_pd(iq1,jq0);
1382 qq11 = _mm256_mul_pd(iq1,jq1);
1383 qq12 = _mm256_mul_pd(iq1,jq2);
1384 qq20 = _mm256_mul_pd(iq2,jq0);
1385 qq21 = _mm256_mul_pd(iq2,jq1);
1386 qq22 = _mm256_mul_pd(iq2,jq2);
1388 /* Avoid stupid compiler warnings */
1389 jnrA = jnrB = jnrC = jnrD = 0;
1390 j_coord_offsetA = 0;
1391 j_coord_offsetB = 0;
1392 j_coord_offsetC = 0;
1393 j_coord_offsetD = 0;
1398 for(iidx=0;iidx<4*DIM;iidx++)
1400 scratch[iidx] = 0.0;
1403 /* Start outer loop over neighborlists */
1404 for(iidx=0; iidx<nri; iidx++)
1406 /* Load shift vector for this list */
1407 i_shift_offset = DIM*shiftidx[iidx];
1409 /* Load limits for loop over neighbors */
1410 j_index_start = jindex[iidx];
1411 j_index_end = jindex[iidx+1];
1413 /* Get outer coordinate index */
1415 i_coord_offset = DIM*inr;
1417 /* Load i particle coords and add shift vector */
1418 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1419 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1421 fix0 = _mm256_setzero_pd();
1422 fiy0 = _mm256_setzero_pd();
1423 fiz0 = _mm256_setzero_pd();
1424 fix1 = _mm256_setzero_pd();
1425 fiy1 = _mm256_setzero_pd();
1426 fiz1 = _mm256_setzero_pd();
1427 fix2 = _mm256_setzero_pd();
1428 fiy2 = _mm256_setzero_pd();
1429 fiz2 = _mm256_setzero_pd();
1431 /* Start inner kernel loop */
1432 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1435 /* Get j neighbor index, and coordinate index */
1437 jnrB = jjnr[jidx+1];
1438 jnrC = jjnr[jidx+2];
1439 jnrD = jjnr[jidx+3];
1440 j_coord_offsetA = DIM*jnrA;
1441 j_coord_offsetB = DIM*jnrB;
1442 j_coord_offsetC = DIM*jnrC;
1443 j_coord_offsetD = DIM*jnrD;
1445 /* load j atom coordinates */
1446 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1447 x+j_coord_offsetC,x+j_coord_offsetD,
1448 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1450 /* Calculate displacement vector */
1451 dx00 = _mm256_sub_pd(ix0,jx0);
1452 dy00 = _mm256_sub_pd(iy0,jy0);
1453 dz00 = _mm256_sub_pd(iz0,jz0);
1454 dx01 = _mm256_sub_pd(ix0,jx1);
1455 dy01 = _mm256_sub_pd(iy0,jy1);
1456 dz01 = _mm256_sub_pd(iz0,jz1);
1457 dx02 = _mm256_sub_pd(ix0,jx2);
1458 dy02 = _mm256_sub_pd(iy0,jy2);
1459 dz02 = _mm256_sub_pd(iz0,jz2);
1460 dx10 = _mm256_sub_pd(ix1,jx0);
1461 dy10 = _mm256_sub_pd(iy1,jy0);
1462 dz10 = _mm256_sub_pd(iz1,jz0);
1463 dx11 = _mm256_sub_pd(ix1,jx1);
1464 dy11 = _mm256_sub_pd(iy1,jy1);
1465 dz11 = _mm256_sub_pd(iz1,jz1);
1466 dx12 = _mm256_sub_pd(ix1,jx2);
1467 dy12 = _mm256_sub_pd(iy1,jy2);
1468 dz12 = _mm256_sub_pd(iz1,jz2);
1469 dx20 = _mm256_sub_pd(ix2,jx0);
1470 dy20 = _mm256_sub_pd(iy2,jy0);
1471 dz20 = _mm256_sub_pd(iz2,jz0);
1472 dx21 = _mm256_sub_pd(ix2,jx1);
1473 dy21 = _mm256_sub_pd(iy2,jy1);
1474 dz21 = _mm256_sub_pd(iz2,jz1);
1475 dx22 = _mm256_sub_pd(ix2,jx2);
1476 dy22 = _mm256_sub_pd(iy2,jy2);
1477 dz22 = _mm256_sub_pd(iz2,jz2);
1479 /* Calculate squared distance and things based on it */
1480 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1481 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1482 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1483 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1484 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1485 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1486 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1487 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1488 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1490 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1491 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
1492 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
1493 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1494 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1495 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1496 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1497 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1498 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1500 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1501 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
1502 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
1503 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1504 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1505 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1506 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1507 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1508 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1510 fjx0 = _mm256_setzero_pd();
1511 fjy0 = _mm256_setzero_pd();
1512 fjz0 = _mm256_setzero_pd();
1513 fjx1 = _mm256_setzero_pd();
1514 fjy1 = _mm256_setzero_pd();
1515 fjz1 = _mm256_setzero_pd();
1516 fjx2 = _mm256_setzero_pd();
1517 fjy2 = _mm256_setzero_pd();
1518 fjz2 = _mm256_setzero_pd();
1520 /**************************
1521 * CALCULATE INTERACTIONS *
1522 **************************/
1524 r00 = _mm256_mul_pd(rsq00,rinv00);
1526 /* EWALD ELECTROSTATICS */
1528 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1529 ewrt = _mm256_mul_pd(r00,ewtabscale);
1530 ewitab = _mm256_cvttpd_epi32(ewrt);
1531 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1532 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1533 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1535 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1536 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
1538 /* LENNARD-JONES DISPERSION/REPULSION */
1540 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1541 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1543 fscal = _mm256_add_pd(felec,fvdw);
1545 /* Calculate temporary vectorial force */
1546 tx = _mm256_mul_pd(fscal,dx00);
1547 ty = _mm256_mul_pd(fscal,dy00);
1548 tz = _mm256_mul_pd(fscal,dz00);
1550 /* Update vectorial force */
1551 fix0 = _mm256_add_pd(fix0,tx);
1552 fiy0 = _mm256_add_pd(fiy0,ty);
1553 fiz0 = _mm256_add_pd(fiz0,tz);
1555 fjx0 = _mm256_add_pd(fjx0,tx);
1556 fjy0 = _mm256_add_pd(fjy0,ty);
1557 fjz0 = _mm256_add_pd(fjz0,tz);
1559 /**************************
1560 * CALCULATE INTERACTIONS *
1561 **************************/
1563 r01 = _mm256_mul_pd(rsq01,rinv01);
1565 /* EWALD ELECTROSTATICS */
1567 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1568 ewrt = _mm256_mul_pd(r01,ewtabscale);
1569 ewitab = _mm256_cvttpd_epi32(ewrt);
1570 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1571 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1572 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1574 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1575 felec = _mm256_mul_pd(_mm256_mul_pd(qq01,rinv01),_mm256_sub_pd(rinvsq01,felec));
1579 /* Calculate temporary vectorial force */
1580 tx = _mm256_mul_pd(fscal,dx01);
1581 ty = _mm256_mul_pd(fscal,dy01);
1582 tz = _mm256_mul_pd(fscal,dz01);
1584 /* Update vectorial force */
1585 fix0 = _mm256_add_pd(fix0,tx);
1586 fiy0 = _mm256_add_pd(fiy0,ty);
1587 fiz0 = _mm256_add_pd(fiz0,tz);
1589 fjx1 = _mm256_add_pd(fjx1,tx);
1590 fjy1 = _mm256_add_pd(fjy1,ty);
1591 fjz1 = _mm256_add_pd(fjz1,tz);
1593 /**************************
1594 * CALCULATE INTERACTIONS *
1595 **************************/
1597 r02 = _mm256_mul_pd(rsq02,rinv02);
1599 /* EWALD ELECTROSTATICS */
1601 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1602 ewrt = _mm256_mul_pd(r02,ewtabscale);
1603 ewitab = _mm256_cvttpd_epi32(ewrt);
1604 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1605 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1606 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1608 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1609 felec = _mm256_mul_pd(_mm256_mul_pd(qq02,rinv02),_mm256_sub_pd(rinvsq02,felec));
1613 /* Calculate temporary vectorial force */
1614 tx = _mm256_mul_pd(fscal,dx02);
1615 ty = _mm256_mul_pd(fscal,dy02);
1616 tz = _mm256_mul_pd(fscal,dz02);
1618 /* Update vectorial force */
1619 fix0 = _mm256_add_pd(fix0,tx);
1620 fiy0 = _mm256_add_pd(fiy0,ty);
1621 fiz0 = _mm256_add_pd(fiz0,tz);
1623 fjx2 = _mm256_add_pd(fjx2,tx);
1624 fjy2 = _mm256_add_pd(fjy2,ty);
1625 fjz2 = _mm256_add_pd(fjz2,tz);
1627 /**************************
1628 * CALCULATE INTERACTIONS *
1629 **************************/
1631 r10 = _mm256_mul_pd(rsq10,rinv10);
1633 /* EWALD ELECTROSTATICS */
1635 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1636 ewrt = _mm256_mul_pd(r10,ewtabscale);
1637 ewitab = _mm256_cvttpd_epi32(ewrt);
1638 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1639 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1640 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1642 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1643 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1647 /* Calculate temporary vectorial force */
1648 tx = _mm256_mul_pd(fscal,dx10);
1649 ty = _mm256_mul_pd(fscal,dy10);
1650 tz = _mm256_mul_pd(fscal,dz10);
1652 /* Update vectorial force */
1653 fix1 = _mm256_add_pd(fix1,tx);
1654 fiy1 = _mm256_add_pd(fiy1,ty);
1655 fiz1 = _mm256_add_pd(fiz1,tz);
1657 fjx0 = _mm256_add_pd(fjx0,tx);
1658 fjy0 = _mm256_add_pd(fjy0,ty);
1659 fjz0 = _mm256_add_pd(fjz0,tz);
1661 /**************************
1662 * CALCULATE INTERACTIONS *
1663 **************************/
1665 r11 = _mm256_mul_pd(rsq11,rinv11);
1667 /* EWALD ELECTROSTATICS */
1669 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1670 ewrt = _mm256_mul_pd(r11,ewtabscale);
1671 ewitab = _mm256_cvttpd_epi32(ewrt);
1672 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1673 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1674 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1676 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1677 felec = _mm256_mul_pd(_mm256_mul_pd(qq11,rinv11),_mm256_sub_pd(rinvsq11,felec));
1681 /* Calculate temporary vectorial force */
1682 tx = _mm256_mul_pd(fscal,dx11);
1683 ty = _mm256_mul_pd(fscal,dy11);
1684 tz = _mm256_mul_pd(fscal,dz11);
1686 /* Update vectorial force */
1687 fix1 = _mm256_add_pd(fix1,tx);
1688 fiy1 = _mm256_add_pd(fiy1,ty);
1689 fiz1 = _mm256_add_pd(fiz1,tz);
1691 fjx1 = _mm256_add_pd(fjx1,tx);
1692 fjy1 = _mm256_add_pd(fjy1,ty);
1693 fjz1 = _mm256_add_pd(fjz1,tz);
1695 /**************************
1696 * CALCULATE INTERACTIONS *
1697 **************************/
1699 r12 = _mm256_mul_pd(rsq12,rinv12);
1701 /* EWALD ELECTROSTATICS */
1703 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1704 ewrt = _mm256_mul_pd(r12,ewtabscale);
1705 ewitab = _mm256_cvttpd_epi32(ewrt);
1706 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1707 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1708 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1710 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1711 felec = _mm256_mul_pd(_mm256_mul_pd(qq12,rinv12),_mm256_sub_pd(rinvsq12,felec));
1715 /* Calculate temporary vectorial force */
1716 tx = _mm256_mul_pd(fscal,dx12);
1717 ty = _mm256_mul_pd(fscal,dy12);
1718 tz = _mm256_mul_pd(fscal,dz12);
1720 /* Update vectorial force */
1721 fix1 = _mm256_add_pd(fix1,tx);
1722 fiy1 = _mm256_add_pd(fiy1,ty);
1723 fiz1 = _mm256_add_pd(fiz1,tz);
1725 fjx2 = _mm256_add_pd(fjx2,tx);
1726 fjy2 = _mm256_add_pd(fjy2,ty);
1727 fjz2 = _mm256_add_pd(fjz2,tz);
1729 /**************************
1730 * CALCULATE INTERACTIONS *
1731 **************************/
1733 r20 = _mm256_mul_pd(rsq20,rinv20);
1735 /* EWALD ELECTROSTATICS */
1737 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1738 ewrt = _mm256_mul_pd(r20,ewtabscale);
1739 ewitab = _mm256_cvttpd_epi32(ewrt);
1740 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1741 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1742 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1744 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1745 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1749 /* Calculate temporary vectorial force */
1750 tx = _mm256_mul_pd(fscal,dx20);
1751 ty = _mm256_mul_pd(fscal,dy20);
1752 tz = _mm256_mul_pd(fscal,dz20);
1754 /* Update vectorial force */
1755 fix2 = _mm256_add_pd(fix2,tx);
1756 fiy2 = _mm256_add_pd(fiy2,ty);
1757 fiz2 = _mm256_add_pd(fiz2,tz);
1759 fjx0 = _mm256_add_pd(fjx0,tx);
1760 fjy0 = _mm256_add_pd(fjy0,ty);
1761 fjz0 = _mm256_add_pd(fjz0,tz);
1763 /**************************
1764 * CALCULATE INTERACTIONS *
1765 **************************/
1767 r21 = _mm256_mul_pd(rsq21,rinv21);
1769 /* EWALD ELECTROSTATICS */
1771 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1772 ewrt = _mm256_mul_pd(r21,ewtabscale);
1773 ewitab = _mm256_cvttpd_epi32(ewrt);
1774 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1775 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1776 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1778 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1779 felec = _mm256_mul_pd(_mm256_mul_pd(qq21,rinv21),_mm256_sub_pd(rinvsq21,felec));
1783 /* Calculate temporary vectorial force */
1784 tx = _mm256_mul_pd(fscal,dx21);
1785 ty = _mm256_mul_pd(fscal,dy21);
1786 tz = _mm256_mul_pd(fscal,dz21);
1788 /* Update vectorial force */
1789 fix2 = _mm256_add_pd(fix2,tx);
1790 fiy2 = _mm256_add_pd(fiy2,ty);
1791 fiz2 = _mm256_add_pd(fiz2,tz);
1793 fjx1 = _mm256_add_pd(fjx1,tx);
1794 fjy1 = _mm256_add_pd(fjy1,ty);
1795 fjz1 = _mm256_add_pd(fjz1,tz);
1797 /**************************
1798 * CALCULATE INTERACTIONS *
1799 **************************/
1801 r22 = _mm256_mul_pd(rsq22,rinv22);
1803 /* EWALD ELECTROSTATICS */
1805 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1806 ewrt = _mm256_mul_pd(r22,ewtabscale);
1807 ewitab = _mm256_cvttpd_epi32(ewrt);
1808 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1809 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1810 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1812 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1813 felec = _mm256_mul_pd(_mm256_mul_pd(qq22,rinv22),_mm256_sub_pd(rinvsq22,felec));
1817 /* Calculate temporary vectorial force */
1818 tx = _mm256_mul_pd(fscal,dx22);
1819 ty = _mm256_mul_pd(fscal,dy22);
1820 tz = _mm256_mul_pd(fscal,dz22);
1822 /* Update vectorial force */
1823 fix2 = _mm256_add_pd(fix2,tx);
1824 fiy2 = _mm256_add_pd(fiy2,ty);
1825 fiz2 = _mm256_add_pd(fiz2,tz);
1827 fjx2 = _mm256_add_pd(fjx2,tx);
1828 fjy2 = _mm256_add_pd(fjy2,ty);
1829 fjz2 = _mm256_add_pd(fjz2,tz);
1831 fjptrA = f+j_coord_offsetA;
1832 fjptrB = f+j_coord_offsetB;
1833 fjptrC = f+j_coord_offsetC;
1834 fjptrD = f+j_coord_offsetD;
1836 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1837 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1839 /* Inner loop uses 331 flops */
1842 if(jidx<j_index_end)
1845 /* Get j neighbor index, and coordinate index */
1846 jnrlistA = jjnr[jidx];
1847 jnrlistB = jjnr[jidx+1];
1848 jnrlistC = jjnr[jidx+2];
1849 jnrlistD = jjnr[jidx+3];
1850 /* Sign of each element will be negative for non-real atoms.
1851 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1852 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1854 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1856 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1857 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1858 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1860 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1861 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1862 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1863 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1864 j_coord_offsetA = DIM*jnrA;
1865 j_coord_offsetB = DIM*jnrB;
1866 j_coord_offsetC = DIM*jnrC;
1867 j_coord_offsetD = DIM*jnrD;
1869 /* load j atom coordinates */
1870 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1871 x+j_coord_offsetC,x+j_coord_offsetD,
1872 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1874 /* Calculate displacement vector */
1875 dx00 = _mm256_sub_pd(ix0,jx0);
1876 dy00 = _mm256_sub_pd(iy0,jy0);
1877 dz00 = _mm256_sub_pd(iz0,jz0);
1878 dx01 = _mm256_sub_pd(ix0,jx1);
1879 dy01 = _mm256_sub_pd(iy0,jy1);
1880 dz01 = _mm256_sub_pd(iz0,jz1);
1881 dx02 = _mm256_sub_pd(ix0,jx2);
1882 dy02 = _mm256_sub_pd(iy0,jy2);
1883 dz02 = _mm256_sub_pd(iz0,jz2);
1884 dx10 = _mm256_sub_pd(ix1,jx0);
1885 dy10 = _mm256_sub_pd(iy1,jy0);
1886 dz10 = _mm256_sub_pd(iz1,jz0);
1887 dx11 = _mm256_sub_pd(ix1,jx1);
1888 dy11 = _mm256_sub_pd(iy1,jy1);
1889 dz11 = _mm256_sub_pd(iz1,jz1);
1890 dx12 = _mm256_sub_pd(ix1,jx2);
1891 dy12 = _mm256_sub_pd(iy1,jy2);
1892 dz12 = _mm256_sub_pd(iz1,jz2);
1893 dx20 = _mm256_sub_pd(ix2,jx0);
1894 dy20 = _mm256_sub_pd(iy2,jy0);
1895 dz20 = _mm256_sub_pd(iz2,jz0);
1896 dx21 = _mm256_sub_pd(ix2,jx1);
1897 dy21 = _mm256_sub_pd(iy2,jy1);
1898 dz21 = _mm256_sub_pd(iz2,jz1);
1899 dx22 = _mm256_sub_pd(ix2,jx2);
1900 dy22 = _mm256_sub_pd(iy2,jy2);
1901 dz22 = _mm256_sub_pd(iz2,jz2);
1903 /* Calculate squared distance and things based on it */
1904 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1905 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1906 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1907 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1908 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1909 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1910 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1911 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1912 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1914 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1915 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
1916 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
1917 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1918 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1919 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1920 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1921 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1922 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1924 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1925 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
1926 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
1927 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1928 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1929 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1930 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1931 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1932 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1934 fjx0 = _mm256_setzero_pd();
1935 fjy0 = _mm256_setzero_pd();
1936 fjz0 = _mm256_setzero_pd();
1937 fjx1 = _mm256_setzero_pd();
1938 fjy1 = _mm256_setzero_pd();
1939 fjz1 = _mm256_setzero_pd();
1940 fjx2 = _mm256_setzero_pd();
1941 fjy2 = _mm256_setzero_pd();
1942 fjz2 = _mm256_setzero_pd();
1944 /**************************
1945 * CALCULATE INTERACTIONS *
1946 **************************/
1948 r00 = _mm256_mul_pd(rsq00,rinv00);
1949 r00 = _mm256_andnot_pd(dummy_mask,r00);
1951 /* EWALD ELECTROSTATICS */
1953 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1954 ewrt = _mm256_mul_pd(r00,ewtabscale);
1955 ewitab = _mm256_cvttpd_epi32(ewrt);
1956 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1957 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1958 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1960 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1961 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
1963 /* LENNARD-JONES DISPERSION/REPULSION */
1965 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1966 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1968 fscal = _mm256_add_pd(felec,fvdw);
1970 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1972 /* Calculate temporary vectorial force */
1973 tx = _mm256_mul_pd(fscal,dx00);
1974 ty = _mm256_mul_pd(fscal,dy00);
1975 tz = _mm256_mul_pd(fscal,dz00);
1977 /* Update vectorial force */
1978 fix0 = _mm256_add_pd(fix0,tx);
1979 fiy0 = _mm256_add_pd(fiy0,ty);
1980 fiz0 = _mm256_add_pd(fiz0,tz);
1982 fjx0 = _mm256_add_pd(fjx0,tx);
1983 fjy0 = _mm256_add_pd(fjy0,ty);
1984 fjz0 = _mm256_add_pd(fjz0,tz);
1986 /**************************
1987 * CALCULATE INTERACTIONS *
1988 **************************/
1990 r01 = _mm256_mul_pd(rsq01,rinv01);
1991 r01 = _mm256_andnot_pd(dummy_mask,r01);
1993 /* EWALD ELECTROSTATICS */
1995 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1996 ewrt = _mm256_mul_pd(r01,ewtabscale);
1997 ewitab = _mm256_cvttpd_epi32(ewrt);
1998 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1999 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2000 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2002 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2003 felec = _mm256_mul_pd(_mm256_mul_pd(qq01,rinv01),_mm256_sub_pd(rinvsq01,felec));
2007 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2009 /* Calculate temporary vectorial force */
2010 tx = _mm256_mul_pd(fscal,dx01);
2011 ty = _mm256_mul_pd(fscal,dy01);
2012 tz = _mm256_mul_pd(fscal,dz01);
2014 /* Update vectorial force */
2015 fix0 = _mm256_add_pd(fix0,tx);
2016 fiy0 = _mm256_add_pd(fiy0,ty);
2017 fiz0 = _mm256_add_pd(fiz0,tz);
2019 fjx1 = _mm256_add_pd(fjx1,tx);
2020 fjy1 = _mm256_add_pd(fjy1,ty);
2021 fjz1 = _mm256_add_pd(fjz1,tz);
2023 /**************************
2024 * CALCULATE INTERACTIONS *
2025 **************************/
2027 r02 = _mm256_mul_pd(rsq02,rinv02);
2028 r02 = _mm256_andnot_pd(dummy_mask,r02);
2030 /* EWALD ELECTROSTATICS */
2032 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2033 ewrt = _mm256_mul_pd(r02,ewtabscale);
2034 ewitab = _mm256_cvttpd_epi32(ewrt);
2035 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2036 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2037 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2039 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2040 felec = _mm256_mul_pd(_mm256_mul_pd(qq02,rinv02),_mm256_sub_pd(rinvsq02,felec));
2044 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2046 /* Calculate temporary vectorial force */
2047 tx = _mm256_mul_pd(fscal,dx02);
2048 ty = _mm256_mul_pd(fscal,dy02);
2049 tz = _mm256_mul_pd(fscal,dz02);
2051 /* Update vectorial force */
2052 fix0 = _mm256_add_pd(fix0,tx);
2053 fiy0 = _mm256_add_pd(fiy0,ty);
2054 fiz0 = _mm256_add_pd(fiz0,tz);
2056 fjx2 = _mm256_add_pd(fjx2,tx);
2057 fjy2 = _mm256_add_pd(fjy2,ty);
2058 fjz2 = _mm256_add_pd(fjz2,tz);
2060 /**************************
2061 * CALCULATE INTERACTIONS *
2062 **************************/
2064 r10 = _mm256_mul_pd(rsq10,rinv10);
2065 r10 = _mm256_andnot_pd(dummy_mask,r10);
2067 /* EWALD ELECTROSTATICS */
2069 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2070 ewrt = _mm256_mul_pd(r10,ewtabscale);
2071 ewitab = _mm256_cvttpd_epi32(ewrt);
2072 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2073 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2074 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2076 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2077 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
2081 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2083 /* Calculate temporary vectorial force */
2084 tx = _mm256_mul_pd(fscal,dx10);
2085 ty = _mm256_mul_pd(fscal,dy10);
2086 tz = _mm256_mul_pd(fscal,dz10);
2088 /* Update vectorial force */
2089 fix1 = _mm256_add_pd(fix1,tx);
2090 fiy1 = _mm256_add_pd(fiy1,ty);
2091 fiz1 = _mm256_add_pd(fiz1,tz);
2093 fjx0 = _mm256_add_pd(fjx0,tx);
2094 fjy0 = _mm256_add_pd(fjy0,ty);
2095 fjz0 = _mm256_add_pd(fjz0,tz);
2097 /**************************
2098 * CALCULATE INTERACTIONS *
2099 **************************/
2101 r11 = _mm256_mul_pd(rsq11,rinv11);
2102 r11 = _mm256_andnot_pd(dummy_mask,r11);
2104 /* EWALD ELECTROSTATICS */
2106 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2107 ewrt = _mm256_mul_pd(r11,ewtabscale);
2108 ewitab = _mm256_cvttpd_epi32(ewrt);
2109 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2110 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2111 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2113 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2114 felec = _mm256_mul_pd(_mm256_mul_pd(qq11,rinv11),_mm256_sub_pd(rinvsq11,felec));
2118 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2120 /* Calculate temporary vectorial force */
2121 tx = _mm256_mul_pd(fscal,dx11);
2122 ty = _mm256_mul_pd(fscal,dy11);
2123 tz = _mm256_mul_pd(fscal,dz11);
2125 /* Update vectorial force */
2126 fix1 = _mm256_add_pd(fix1,tx);
2127 fiy1 = _mm256_add_pd(fiy1,ty);
2128 fiz1 = _mm256_add_pd(fiz1,tz);
2130 fjx1 = _mm256_add_pd(fjx1,tx);
2131 fjy1 = _mm256_add_pd(fjy1,ty);
2132 fjz1 = _mm256_add_pd(fjz1,tz);
2134 /**************************
2135 * CALCULATE INTERACTIONS *
2136 **************************/
2138 r12 = _mm256_mul_pd(rsq12,rinv12);
2139 r12 = _mm256_andnot_pd(dummy_mask,r12);
2141 /* EWALD ELECTROSTATICS */
2143 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2144 ewrt = _mm256_mul_pd(r12,ewtabscale);
2145 ewitab = _mm256_cvttpd_epi32(ewrt);
2146 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2147 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2148 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2150 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2151 felec = _mm256_mul_pd(_mm256_mul_pd(qq12,rinv12),_mm256_sub_pd(rinvsq12,felec));
2155 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2157 /* Calculate temporary vectorial force */
2158 tx = _mm256_mul_pd(fscal,dx12);
2159 ty = _mm256_mul_pd(fscal,dy12);
2160 tz = _mm256_mul_pd(fscal,dz12);
2162 /* Update vectorial force */
2163 fix1 = _mm256_add_pd(fix1,tx);
2164 fiy1 = _mm256_add_pd(fiy1,ty);
2165 fiz1 = _mm256_add_pd(fiz1,tz);
2167 fjx2 = _mm256_add_pd(fjx2,tx);
2168 fjy2 = _mm256_add_pd(fjy2,ty);
2169 fjz2 = _mm256_add_pd(fjz2,tz);
2171 /**************************
2172 * CALCULATE INTERACTIONS *
2173 **************************/
2175 r20 = _mm256_mul_pd(rsq20,rinv20);
2176 r20 = _mm256_andnot_pd(dummy_mask,r20);
2178 /* EWALD ELECTROSTATICS */
2180 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2181 ewrt = _mm256_mul_pd(r20,ewtabscale);
2182 ewitab = _mm256_cvttpd_epi32(ewrt);
2183 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2184 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2185 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2187 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2188 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
2192 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2194 /* Calculate temporary vectorial force */
2195 tx = _mm256_mul_pd(fscal,dx20);
2196 ty = _mm256_mul_pd(fscal,dy20);
2197 tz = _mm256_mul_pd(fscal,dz20);
2199 /* Update vectorial force */
2200 fix2 = _mm256_add_pd(fix2,tx);
2201 fiy2 = _mm256_add_pd(fiy2,ty);
2202 fiz2 = _mm256_add_pd(fiz2,tz);
2204 fjx0 = _mm256_add_pd(fjx0,tx);
2205 fjy0 = _mm256_add_pd(fjy0,ty);
2206 fjz0 = _mm256_add_pd(fjz0,tz);
2208 /**************************
2209 * CALCULATE INTERACTIONS *
2210 **************************/
2212 r21 = _mm256_mul_pd(rsq21,rinv21);
2213 r21 = _mm256_andnot_pd(dummy_mask,r21);
2215 /* EWALD ELECTROSTATICS */
2217 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2218 ewrt = _mm256_mul_pd(r21,ewtabscale);
2219 ewitab = _mm256_cvttpd_epi32(ewrt);
2220 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2221 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2222 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2224 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2225 felec = _mm256_mul_pd(_mm256_mul_pd(qq21,rinv21),_mm256_sub_pd(rinvsq21,felec));
2229 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2231 /* Calculate temporary vectorial force */
2232 tx = _mm256_mul_pd(fscal,dx21);
2233 ty = _mm256_mul_pd(fscal,dy21);
2234 tz = _mm256_mul_pd(fscal,dz21);
2236 /* Update vectorial force */
2237 fix2 = _mm256_add_pd(fix2,tx);
2238 fiy2 = _mm256_add_pd(fiy2,ty);
2239 fiz2 = _mm256_add_pd(fiz2,tz);
2241 fjx1 = _mm256_add_pd(fjx1,tx);
2242 fjy1 = _mm256_add_pd(fjy1,ty);
2243 fjz1 = _mm256_add_pd(fjz1,tz);
2245 /**************************
2246 * CALCULATE INTERACTIONS *
2247 **************************/
2249 r22 = _mm256_mul_pd(rsq22,rinv22);
2250 r22 = _mm256_andnot_pd(dummy_mask,r22);
2252 /* EWALD ELECTROSTATICS */
2254 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2255 ewrt = _mm256_mul_pd(r22,ewtabscale);
2256 ewitab = _mm256_cvttpd_epi32(ewrt);
2257 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2258 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2259 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2261 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2262 felec = _mm256_mul_pd(_mm256_mul_pd(qq22,rinv22),_mm256_sub_pd(rinvsq22,felec));
2266 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2268 /* Calculate temporary vectorial force */
2269 tx = _mm256_mul_pd(fscal,dx22);
2270 ty = _mm256_mul_pd(fscal,dy22);
2271 tz = _mm256_mul_pd(fscal,dz22);
2273 /* Update vectorial force */
2274 fix2 = _mm256_add_pd(fix2,tx);
2275 fiy2 = _mm256_add_pd(fiy2,ty);
2276 fiz2 = _mm256_add_pd(fiz2,tz);
2278 fjx2 = _mm256_add_pd(fjx2,tx);
2279 fjy2 = _mm256_add_pd(fjy2,ty);
2280 fjz2 = _mm256_add_pd(fjz2,tz);
2282 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2283 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2284 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2285 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2287 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
2288 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2290 /* Inner loop uses 340 flops */
2293 /* End of innermost loop */
2295 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2296 f+i_coord_offset,fshift+i_shift_offset);
2298 /* Increment number of inner iterations */
2299 inneriter += j_index_end - j_index_start;
2301 /* Outer loop uses 18 flops */
2304 /* Increment number of outer iterations */
2307 /* Update outer/inner flops */
2309 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*340);