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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_ElecEw_VdwLJEw_GeomW3W3_VF_avx_256_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LJEwald
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwLJEw_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 real * vdwgridioffsetptr0;
88 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
89 real * vdwioffsetptr1;
90 real * vdwgridioffsetptr1;
91 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
92 real * vdwioffsetptr2;
93 real * vdwgridioffsetptr2;
94 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
95 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
96 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
97 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
98 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
99 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
100 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
101 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
102 __m256d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
103 __m256d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
104 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
105 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
106 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
107 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
108 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
109 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
110 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
113 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
116 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
117 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
128 __m256d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
129 __m256d one_half = _mm256_set1_pd(0.5);
130 __m256d minus_one = _mm256_set1_pd(-1.0);
132 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
133 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
135 __m256d dummy_mask,cutoff_mask;
136 __m128 tmpmask0,tmpmask1;
137 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
138 __m256d one = _mm256_set1_pd(1.0);
139 __m256d two = _mm256_set1_pd(2.0);
145 jindex = nlist->jindex;
147 shiftidx = nlist->shift;
149 shiftvec = fr->shift_vec[0];
150 fshift = fr->fshift[0];
151 facel = _mm256_set1_pd(fr->epsfac);
152 charge = mdatoms->chargeA;
153 nvdwtype = fr->ntype;
155 vdwtype = mdatoms->typeA;
156 vdwgridparam = fr->ljpme_c6grid;
157 sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
158 ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
159 ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
161 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
162 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
163 beta2 = _mm256_mul_pd(beta,beta);
164 beta3 = _mm256_mul_pd(beta,beta2);
166 ewtab = fr->ic->tabq_coul_FDV0;
167 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
168 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
170 /* Setup water-specific parameters */
171 inr = nlist->iinr[0];
172 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
173 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
174 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
175 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
176 vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
178 jq0 = _mm256_set1_pd(charge[inr+0]);
179 jq1 = _mm256_set1_pd(charge[inr+1]);
180 jq2 = _mm256_set1_pd(charge[inr+2]);
181 vdwjidx0A = 2*vdwtype[inr+0];
182 qq00 = _mm256_mul_pd(iq0,jq0);
183 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
184 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
185 c6grid_00 = _mm256_set1_pd(vdwgridioffsetptr0[vdwjidx0A]);
186 qq01 = _mm256_mul_pd(iq0,jq1);
187 qq02 = _mm256_mul_pd(iq0,jq2);
188 qq10 = _mm256_mul_pd(iq1,jq0);
189 qq11 = _mm256_mul_pd(iq1,jq1);
190 qq12 = _mm256_mul_pd(iq1,jq2);
191 qq20 = _mm256_mul_pd(iq2,jq0);
192 qq21 = _mm256_mul_pd(iq2,jq1);
193 qq22 = _mm256_mul_pd(iq2,jq2);
195 /* Avoid stupid compiler warnings */
196 jnrA = jnrB = jnrC = jnrD = 0;
205 for(iidx=0;iidx<4*DIM;iidx++)
210 /* Start outer loop over neighborlists */
211 for(iidx=0; iidx<nri; iidx++)
213 /* Load shift vector for this list */
214 i_shift_offset = DIM*shiftidx[iidx];
216 /* Load limits for loop over neighbors */
217 j_index_start = jindex[iidx];
218 j_index_end = jindex[iidx+1];
220 /* Get outer coordinate index */
222 i_coord_offset = DIM*inr;
224 /* Load i particle coords and add shift vector */
225 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
226 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
228 fix0 = _mm256_setzero_pd();
229 fiy0 = _mm256_setzero_pd();
230 fiz0 = _mm256_setzero_pd();
231 fix1 = _mm256_setzero_pd();
232 fiy1 = _mm256_setzero_pd();
233 fiz1 = _mm256_setzero_pd();
234 fix2 = _mm256_setzero_pd();
235 fiy2 = _mm256_setzero_pd();
236 fiz2 = _mm256_setzero_pd();
238 /* Reset potential sums */
239 velecsum = _mm256_setzero_pd();
240 vvdwsum = _mm256_setzero_pd();
242 /* Start inner kernel loop */
243 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
246 /* Get j neighbor index, and coordinate index */
251 j_coord_offsetA = DIM*jnrA;
252 j_coord_offsetB = DIM*jnrB;
253 j_coord_offsetC = DIM*jnrC;
254 j_coord_offsetD = DIM*jnrD;
256 /* load j atom coordinates */
257 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
258 x+j_coord_offsetC,x+j_coord_offsetD,
259 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
261 /* Calculate displacement vector */
262 dx00 = _mm256_sub_pd(ix0,jx0);
263 dy00 = _mm256_sub_pd(iy0,jy0);
264 dz00 = _mm256_sub_pd(iz0,jz0);
265 dx01 = _mm256_sub_pd(ix0,jx1);
266 dy01 = _mm256_sub_pd(iy0,jy1);
267 dz01 = _mm256_sub_pd(iz0,jz1);
268 dx02 = _mm256_sub_pd(ix0,jx2);
269 dy02 = _mm256_sub_pd(iy0,jy2);
270 dz02 = _mm256_sub_pd(iz0,jz2);
271 dx10 = _mm256_sub_pd(ix1,jx0);
272 dy10 = _mm256_sub_pd(iy1,jy0);
273 dz10 = _mm256_sub_pd(iz1,jz0);
274 dx11 = _mm256_sub_pd(ix1,jx1);
275 dy11 = _mm256_sub_pd(iy1,jy1);
276 dz11 = _mm256_sub_pd(iz1,jz1);
277 dx12 = _mm256_sub_pd(ix1,jx2);
278 dy12 = _mm256_sub_pd(iy1,jy2);
279 dz12 = _mm256_sub_pd(iz1,jz2);
280 dx20 = _mm256_sub_pd(ix2,jx0);
281 dy20 = _mm256_sub_pd(iy2,jy0);
282 dz20 = _mm256_sub_pd(iz2,jz0);
283 dx21 = _mm256_sub_pd(ix2,jx1);
284 dy21 = _mm256_sub_pd(iy2,jy1);
285 dz21 = _mm256_sub_pd(iz2,jz1);
286 dx22 = _mm256_sub_pd(ix2,jx2);
287 dy22 = _mm256_sub_pd(iy2,jy2);
288 dz22 = _mm256_sub_pd(iz2,jz2);
290 /* Calculate squared distance and things based on it */
291 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
292 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
293 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
294 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
295 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
296 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
297 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
298 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
299 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
301 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
302 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
303 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
304 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
305 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
306 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
307 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
308 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
309 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
311 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
312 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
313 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
314 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
315 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
316 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
317 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
318 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
319 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
321 fjx0 = _mm256_setzero_pd();
322 fjy0 = _mm256_setzero_pd();
323 fjz0 = _mm256_setzero_pd();
324 fjx1 = _mm256_setzero_pd();
325 fjy1 = _mm256_setzero_pd();
326 fjz1 = _mm256_setzero_pd();
327 fjx2 = _mm256_setzero_pd();
328 fjy2 = _mm256_setzero_pd();
329 fjz2 = _mm256_setzero_pd();
331 /**************************
332 * CALCULATE INTERACTIONS *
333 **************************/
335 r00 = _mm256_mul_pd(rsq00,rinv00);
337 /* EWALD ELECTROSTATICS */
339 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
340 ewrt = _mm256_mul_pd(r00,ewtabscale);
341 ewitab = _mm256_cvttpd_epi32(ewrt);
342 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
343 ewitab = _mm_slli_epi32(ewitab,2);
344 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
345 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
346 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
347 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
348 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
349 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
350 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
351 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
352 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
354 /* Analytical LJ-PME */
355 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
356 ewcljrsq = _mm256_mul_pd(ewclj2,rsq00);
357 ewclj6 = _mm256_mul_pd(ewclj2,_mm256_mul_pd(ewclj2,ewclj2));
358 exponent = gmx_simd_exp_d(ewcljrsq);
359 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
360 poly = _mm256_mul_pd(exponent,_mm256_add_pd(_mm256_sub_pd(one,ewcljrsq),_mm256_mul_pd(_mm256_mul_pd(ewcljrsq,ewcljrsq),one_half)));
361 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
362 vvdw6 = _mm256_mul_pd(_mm256_sub_pd(c6_00,_mm256_mul_pd(c6grid_00,_mm256_sub_pd(one,poly))),rinvsix);
363 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
364 vvdw = _mm256_sub_pd(_mm256_mul_pd(vvdw12,one_twelfth),_mm256_mul_pd(vvdw6,one_sixth));
365 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
366 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,_mm256_sub_pd(vvdw6,_mm256_mul_pd(_mm256_mul_pd(c6grid_00,one_sixth),_mm256_mul_pd(exponent,ewclj6)))),rinvsq00);
368 /* Update potential sum for this i atom from the interaction with this j atom. */
369 velecsum = _mm256_add_pd(velecsum,velec);
370 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
372 fscal = _mm256_add_pd(felec,fvdw);
374 /* Calculate temporary vectorial force */
375 tx = _mm256_mul_pd(fscal,dx00);
376 ty = _mm256_mul_pd(fscal,dy00);
377 tz = _mm256_mul_pd(fscal,dz00);
379 /* Update vectorial force */
380 fix0 = _mm256_add_pd(fix0,tx);
381 fiy0 = _mm256_add_pd(fiy0,ty);
382 fiz0 = _mm256_add_pd(fiz0,tz);
384 fjx0 = _mm256_add_pd(fjx0,tx);
385 fjy0 = _mm256_add_pd(fjy0,ty);
386 fjz0 = _mm256_add_pd(fjz0,tz);
388 /**************************
389 * CALCULATE INTERACTIONS *
390 **************************/
392 r01 = _mm256_mul_pd(rsq01,rinv01);
394 /* EWALD ELECTROSTATICS */
396 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
397 ewrt = _mm256_mul_pd(r01,ewtabscale);
398 ewitab = _mm256_cvttpd_epi32(ewrt);
399 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
400 ewitab = _mm_slli_epi32(ewitab,2);
401 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
402 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
403 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
404 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
405 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
406 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
407 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
408 velec = _mm256_mul_pd(qq01,_mm256_sub_pd(rinv01,velec));
409 felec = _mm256_mul_pd(_mm256_mul_pd(qq01,rinv01),_mm256_sub_pd(rinvsq01,felec));
411 /* Update potential sum for this i atom from the interaction with this j atom. */
412 velecsum = _mm256_add_pd(velecsum,velec);
416 /* Calculate temporary vectorial force */
417 tx = _mm256_mul_pd(fscal,dx01);
418 ty = _mm256_mul_pd(fscal,dy01);
419 tz = _mm256_mul_pd(fscal,dz01);
421 /* Update vectorial force */
422 fix0 = _mm256_add_pd(fix0,tx);
423 fiy0 = _mm256_add_pd(fiy0,ty);
424 fiz0 = _mm256_add_pd(fiz0,tz);
426 fjx1 = _mm256_add_pd(fjx1,tx);
427 fjy1 = _mm256_add_pd(fjy1,ty);
428 fjz1 = _mm256_add_pd(fjz1,tz);
430 /**************************
431 * CALCULATE INTERACTIONS *
432 **************************/
434 r02 = _mm256_mul_pd(rsq02,rinv02);
436 /* EWALD ELECTROSTATICS */
438 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
439 ewrt = _mm256_mul_pd(r02,ewtabscale);
440 ewitab = _mm256_cvttpd_epi32(ewrt);
441 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
442 ewitab = _mm_slli_epi32(ewitab,2);
443 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
444 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
445 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
446 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
447 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
448 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
449 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
450 velec = _mm256_mul_pd(qq02,_mm256_sub_pd(rinv02,velec));
451 felec = _mm256_mul_pd(_mm256_mul_pd(qq02,rinv02),_mm256_sub_pd(rinvsq02,felec));
453 /* Update potential sum for this i atom from the interaction with this j atom. */
454 velecsum = _mm256_add_pd(velecsum,velec);
458 /* Calculate temporary vectorial force */
459 tx = _mm256_mul_pd(fscal,dx02);
460 ty = _mm256_mul_pd(fscal,dy02);
461 tz = _mm256_mul_pd(fscal,dz02);
463 /* Update vectorial force */
464 fix0 = _mm256_add_pd(fix0,tx);
465 fiy0 = _mm256_add_pd(fiy0,ty);
466 fiz0 = _mm256_add_pd(fiz0,tz);
468 fjx2 = _mm256_add_pd(fjx2,tx);
469 fjy2 = _mm256_add_pd(fjy2,ty);
470 fjz2 = _mm256_add_pd(fjz2,tz);
472 /**************************
473 * CALCULATE INTERACTIONS *
474 **************************/
476 r10 = _mm256_mul_pd(rsq10,rinv10);
478 /* EWALD ELECTROSTATICS */
480 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
481 ewrt = _mm256_mul_pd(r10,ewtabscale);
482 ewitab = _mm256_cvttpd_epi32(ewrt);
483 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
484 ewitab = _mm_slli_epi32(ewitab,2);
485 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
486 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
487 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
488 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
489 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
490 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
491 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
492 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(rinv10,velec));
493 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
495 /* Update potential sum for this i atom from the interaction with this j atom. */
496 velecsum = _mm256_add_pd(velecsum,velec);
500 /* Calculate temporary vectorial force */
501 tx = _mm256_mul_pd(fscal,dx10);
502 ty = _mm256_mul_pd(fscal,dy10);
503 tz = _mm256_mul_pd(fscal,dz10);
505 /* Update vectorial force */
506 fix1 = _mm256_add_pd(fix1,tx);
507 fiy1 = _mm256_add_pd(fiy1,ty);
508 fiz1 = _mm256_add_pd(fiz1,tz);
510 fjx0 = _mm256_add_pd(fjx0,tx);
511 fjy0 = _mm256_add_pd(fjy0,ty);
512 fjz0 = _mm256_add_pd(fjz0,tz);
514 /**************************
515 * CALCULATE INTERACTIONS *
516 **************************/
518 r11 = _mm256_mul_pd(rsq11,rinv11);
520 /* EWALD ELECTROSTATICS */
522 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
523 ewrt = _mm256_mul_pd(r11,ewtabscale);
524 ewitab = _mm256_cvttpd_epi32(ewrt);
525 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
526 ewitab = _mm_slli_epi32(ewitab,2);
527 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
528 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
529 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
530 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
531 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
532 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
533 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
534 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(rinv11,velec));
535 felec = _mm256_mul_pd(_mm256_mul_pd(qq11,rinv11),_mm256_sub_pd(rinvsq11,felec));
537 /* Update potential sum for this i atom from the interaction with this j atom. */
538 velecsum = _mm256_add_pd(velecsum,velec);
542 /* Calculate temporary vectorial force */
543 tx = _mm256_mul_pd(fscal,dx11);
544 ty = _mm256_mul_pd(fscal,dy11);
545 tz = _mm256_mul_pd(fscal,dz11);
547 /* Update vectorial force */
548 fix1 = _mm256_add_pd(fix1,tx);
549 fiy1 = _mm256_add_pd(fiy1,ty);
550 fiz1 = _mm256_add_pd(fiz1,tz);
552 fjx1 = _mm256_add_pd(fjx1,tx);
553 fjy1 = _mm256_add_pd(fjy1,ty);
554 fjz1 = _mm256_add_pd(fjz1,tz);
556 /**************************
557 * CALCULATE INTERACTIONS *
558 **************************/
560 r12 = _mm256_mul_pd(rsq12,rinv12);
562 /* EWALD ELECTROSTATICS */
564 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
565 ewrt = _mm256_mul_pd(r12,ewtabscale);
566 ewitab = _mm256_cvttpd_epi32(ewrt);
567 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
568 ewitab = _mm_slli_epi32(ewitab,2);
569 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
570 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
571 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
572 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
573 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
574 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
575 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
576 velec = _mm256_mul_pd(qq12,_mm256_sub_pd(rinv12,velec));
577 felec = _mm256_mul_pd(_mm256_mul_pd(qq12,rinv12),_mm256_sub_pd(rinvsq12,felec));
579 /* Update potential sum for this i atom from the interaction with this j atom. */
580 velecsum = _mm256_add_pd(velecsum,velec);
584 /* Calculate temporary vectorial force */
585 tx = _mm256_mul_pd(fscal,dx12);
586 ty = _mm256_mul_pd(fscal,dy12);
587 tz = _mm256_mul_pd(fscal,dz12);
589 /* Update vectorial force */
590 fix1 = _mm256_add_pd(fix1,tx);
591 fiy1 = _mm256_add_pd(fiy1,ty);
592 fiz1 = _mm256_add_pd(fiz1,tz);
594 fjx2 = _mm256_add_pd(fjx2,tx);
595 fjy2 = _mm256_add_pd(fjy2,ty);
596 fjz2 = _mm256_add_pd(fjz2,tz);
598 /**************************
599 * CALCULATE INTERACTIONS *
600 **************************/
602 r20 = _mm256_mul_pd(rsq20,rinv20);
604 /* EWALD ELECTROSTATICS */
606 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
607 ewrt = _mm256_mul_pd(r20,ewtabscale);
608 ewitab = _mm256_cvttpd_epi32(ewrt);
609 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
610 ewitab = _mm_slli_epi32(ewitab,2);
611 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
612 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
613 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
614 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
615 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
616 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
617 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
618 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(rinv20,velec));
619 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
621 /* Update potential sum for this i atom from the interaction with this j atom. */
622 velecsum = _mm256_add_pd(velecsum,velec);
626 /* Calculate temporary vectorial force */
627 tx = _mm256_mul_pd(fscal,dx20);
628 ty = _mm256_mul_pd(fscal,dy20);
629 tz = _mm256_mul_pd(fscal,dz20);
631 /* Update vectorial force */
632 fix2 = _mm256_add_pd(fix2,tx);
633 fiy2 = _mm256_add_pd(fiy2,ty);
634 fiz2 = _mm256_add_pd(fiz2,tz);
636 fjx0 = _mm256_add_pd(fjx0,tx);
637 fjy0 = _mm256_add_pd(fjy0,ty);
638 fjz0 = _mm256_add_pd(fjz0,tz);
640 /**************************
641 * CALCULATE INTERACTIONS *
642 **************************/
644 r21 = _mm256_mul_pd(rsq21,rinv21);
646 /* EWALD ELECTROSTATICS */
648 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
649 ewrt = _mm256_mul_pd(r21,ewtabscale);
650 ewitab = _mm256_cvttpd_epi32(ewrt);
651 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
652 ewitab = _mm_slli_epi32(ewitab,2);
653 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
654 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
655 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
656 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
657 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
658 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
659 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
660 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(rinv21,velec));
661 felec = _mm256_mul_pd(_mm256_mul_pd(qq21,rinv21),_mm256_sub_pd(rinvsq21,felec));
663 /* Update potential sum for this i atom from the interaction with this j atom. */
664 velecsum = _mm256_add_pd(velecsum,velec);
668 /* Calculate temporary vectorial force */
669 tx = _mm256_mul_pd(fscal,dx21);
670 ty = _mm256_mul_pd(fscal,dy21);
671 tz = _mm256_mul_pd(fscal,dz21);
673 /* Update vectorial force */
674 fix2 = _mm256_add_pd(fix2,tx);
675 fiy2 = _mm256_add_pd(fiy2,ty);
676 fiz2 = _mm256_add_pd(fiz2,tz);
678 fjx1 = _mm256_add_pd(fjx1,tx);
679 fjy1 = _mm256_add_pd(fjy1,ty);
680 fjz1 = _mm256_add_pd(fjz1,tz);
682 /**************************
683 * CALCULATE INTERACTIONS *
684 **************************/
686 r22 = _mm256_mul_pd(rsq22,rinv22);
688 /* EWALD ELECTROSTATICS */
690 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
691 ewrt = _mm256_mul_pd(r22,ewtabscale);
692 ewitab = _mm256_cvttpd_epi32(ewrt);
693 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
694 ewitab = _mm_slli_epi32(ewitab,2);
695 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
696 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
697 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
698 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
699 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
700 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
701 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
702 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(rinv22,velec));
703 felec = _mm256_mul_pd(_mm256_mul_pd(qq22,rinv22),_mm256_sub_pd(rinvsq22,felec));
705 /* Update potential sum for this i atom from the interaction with this j atom. */
706 velecsum = _mm256_add_pd(velecsum,velec);
710 /* Calculate temporary vectorial force */
711 tx = _mm256_mul_pd(fscal,dx22);
712 ty = _mm256_mul_pd(fscal,dy22);
713 tz = _mm256_mul_pd(fscal,dz22);
715 /* Update vectorial force */
716 fix2 = _mm256_add_pd(fix2,tx);
717 fiy2 = _mm256_add_pd(fiy2,ty);
718 fiz2 = _mm256_add_pd(fiz2,tz);
720 fjx2 = _mm256_add_pd(fjx2,tx);
721 fjy2 = _mm256_add_pd(fjy2,ty);
722 fjz2 = _mm256_add_pd(fjz2,tz);
724 fjptrA = f+j_coord_offsetA;
725 fjptrB = f+j_coord_offsetB;
726 fjptrC = f+j_coord_offsetC;
727 fjptrD = f+j_coord_offsetD;
729 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
730 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
732 /* Inner loop uses 400 flops */
738 /* Get j neighbor index, and coordinate index */
739 jnrlistA = jjnr[jidx];
740 jnrlistB = jjnr[jidx+1];
741 jnrlistC = jjnr[jidx+2];
742 jnrlistD = jjnr[jidx+3];
743 /* Sign of each element will be negative for non-real atoms.
744 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
745 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
747 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
749 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
750 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
751 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
753 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
754 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
755 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
756 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
757 j_coord_offsetA = DIM*jnrA;
758 j_coord_offsetB = DIM*jnrB;
759 j_coord_offsetC = DIM*jnrC;
760 j_coord_offsetD = DIM*jnrD;
762 /* load j atom coordinates */
763 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
764 x+j_coord_offsetC,x+j_coord_offsetD,
765 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
767 /* Calculate displacement vector */
768 dx00 = _mm256_sub_pd(ix0,jx0);
769 dy00 = _mm256_sub_pd(iy0,jy0);
770 dz00 = _mm256_sub_pd(iz0,jz0);
771 dx01 = _mm256_sub_pd(ix0,jx1);
772 dy01 = _mm256_sub_pd(iy0,jy1);
773 dz01 = _mm256_sub_pd(iz0,jz1);
774 dx02 = _mm256_sub_pd(ix0,jx2);
775 dy02 = _mm256_sub_pd(iy0,jy2);
776 dz02 = _mm256_sub_pd(iz0,jz2);
777 dx10 = _mm256_sub_pd(ix1,jx0);
778 dy10 = _mm256_sub_pd(iy1,jy0);
779 dz10 = _mm256_sub_pd(iz1,jz0);
780 dx11 = _mm256_sub_pd(ix1,jx1);
781 dy11 = _mm256_sub_pd(iy1,jy1);
782 dz11 = _mm256_sub_pd(iz1,jz1);
783 dx12 = _mm256_sub_pd(ix1,jx2);
784 dy12 = _mm256_sub_pd(iy1,jy2);
785 dz12 = _mm256_sub_pd(iz1,jz2);
786 dx20 = _mm256_sub_pd(ix2,jx0);
787 dy20 = _mm256_sub_pd(iy2,jy0);
788 dz20 = _mm256_sub_pd(iz2,jz0);
789 dx21 = _mm256_sub_pd(ix2,jx1);
790 dy21 = _mm256_sub_pd(iy2,jy1);
791 dz21 = _mm256_sub_pd(iz2,jz1);
792 dx22 = _mm256_sub_pd(ix2,jx2);
793 dy22 = _mm256_sub_pd(iy2,jy2);
794 dz22 = _mm256_sub_pd(iz2,jz2);
796 /* Calculate squared distance and things based on it */
797 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
798 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
799 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
800 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
801 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
802 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
803 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
804 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
805 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
807 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
808 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
809 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
810 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
811 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
812 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
813 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
814 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
815 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
817 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
818 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
819 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
820 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
821 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
822 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
823 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
824 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
825 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
827 fjx0 = _mm256_setzero_pd();
828 fjy0 = _mm256_setzero_pd();
829 fjz0 = _mm256_setzero_pd();
830 fjx1 = _mm256_setzero_pd();
831 fjy1 = _mm256_setzero_pd();
832 fjz1 = _mm256_setzero_pd();
833 fjx2 = _mm256_setzero_pd();
834 fjy2 = _mm256_setzero_pd();
835 fjz2 = _mm256_setzero_pd();
837 /**************************
838 * CALCULATE INTERACTIONS *
839 **************************/
841 r00 = _mm256_mul_pd(rsq00,rinv00);
842 r00 = _mm256_andnot_pd(dummy_mask,r00);
844 /* EWALD ELECTROSTATICS */
846 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
847 ewrt = _mm256_mul_pd(r00,ewtabscale);
848 ewitab = _mm256_cvttpd_epi32(ewrt);
849 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
850 ewitab = _mm_slli_epi32(ewitab,2);
851 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
852 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
853 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
854 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
855 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
856 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
857 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
858 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
859 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
861 /* Analytical LJ-PME */
862 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
863 ewcljrsq = _mm256_mul_pd(ewclj2,rsq00);
864 ewclj6 = _mm256_mul_pd(ewclj2,_mm256_mul_pd(ewclj2,ewclj2));
865 exponent = gmx_simd_exp_d(ewcljrsq);
866 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
867 poly = _mm256_mul_pd(exponent,_mm256_add_pd(_mm256_sub_pd(one,ewcljrsq),_mm256_mul_pd(_mm256_mul_pd(ewcljrsq,ewcljrsq),one_half)));
868 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
869 vvdw6 = _mm256_mul_pd(_mm256_sub_pd(c6_00,_mm256_mul_pd(c6grid_00,_mm256_sub_pd(one,poly))),rinvsix);
870 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
871 vvdw = _mm256_sub_pd(_mm256_mul_pd(vvdw12,one_twelfth),_mm256_mul_pd(vvdw6,one_sixth));
872 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
873 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,_mm256_sub_pd(vvdw6,_mm256_mul_pd(_mm256_mul_pd(c6grid_00,one_sixth),_mm256_mul_pd(exponent,ewclj6)))),rinvsq00);
875 /* Update potential sum for this i atom from the interaction with this j atom. */
876 velec = _mm256_andnot_pd(dummy_mask,velec);
877 velecsum = _mm256_add_pd(velecsum,velec);
878 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
879 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
881 fscal = _mm256_add_pd(felec,fvdw);
883 fscal = _mm256_andnot_pd(dummy_mask,fscal);
885 /* Calculate temporary vectorial force */
886 tx = _mm256_mul_pd(fscal,dx00);
887 ty = _mm256_mul_pd(fscal,dy00);
888 tz = _mm256_mul_pd(fscal,dz00);
890 /* Update vectorial force */
891 fix0 = _mm256_add_pd(fix0,tx);
892 fiy0 = _mm256_add_pd(fiy0,ty);
893 fiz0 = _mm256_add_pd(fiz0,tz);
895 fjx0 = _mm256_add_pd(fjx0,tx);
896 fjy0 = _mm256_add_pd(fjy0,ty);
897 fjz0 = _mm256_add_pd(fjz0,tz);
899 /**************************
900 * CALCULATE INTERACTIONS *
901 **************************/
903 r01 = _mm256_mul_pd(rsq01,rinv01);
904 r01 = _mm256_andnot_pd(dummy_mask,r01);
906 /* EWALD ELECTROSTATICS */
908 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
909 ewrt = _mm256_mul_pd(r01,ewtabscale);
910 ewitab = _mm256_cvttpd_epi32(ewrt);
911 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
912 ewitab = _mm_slli_epi32(ewitab,2);
913 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
914 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
915 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
916 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
917 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
918 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
919 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
920 velec = _mm256_mul_pd(qq01,_mm256_sub_pd(rinv01,velec));
921 felec = _mm256_mul_pd(_mm256_mul_pd(qq01,rinv01),_mm256_sub_pd(rinvsq01,felec));
923 /* Update potential sum for this i atom from the interaction with this j atom. */
924 velec = _mm256_andnot_pd(dummy_mask,velec);
925 velecsum = _mm256_add_pd(velecsum,velec);
929 fscal = _mm256_andnot_pd(dummy_mask,fscal);
931 /* Calculate temporary vectorial force */
932 tx = _mm256_mul_pd(fscal,dx01);
933 ty = _mm256_mul_pd(fscal,dy01);
934 tz = _mm256_mul_pd(fscal,dz01);
936 /* Update vectorial force */
937 fix0 = _mm256_add_pd(fix0,tx);
938 fiy0 = _mm256_add_pd(fiy0,ty);
939 fiz0 = _mm256_add_pd(fiz0,tz);
941 fjx1 = _mm256_add_pd(fjx1,tx);
942 fjy1 = _mm256_add_pd(fjy1,ty);
943 fjz1 = _mm256_add_pd(fjz1,tz);
945 /**************************
946 * CALCULATE INTERACTIONS *
947 **************************/
949 r02 = _mm256_mul_pd(rsq02,rinv02);
950 r02 = _mm256_andnot_pd(dummy_mask,r02);
952 /* EWALD ELECTROSTATICS */
954 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
955 ewrt = _mm256_mul_pd(r02,ewtabscale);
956 ewitab = _mm256_cvttpd_epi32(ewrt);
957 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
958 ewitab = _mm_slli_epi32(ewitab,2);
959 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
960 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
961 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
962 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
963 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
964 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
965 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
966 velec = _mm256_mul_pd(qq02,_mm256_sub_pd(rinv02,velec));
967 felec = _mm256_mul_pd(_mm256_mul_pd(qq02,rinv02),_mm256_sub_pd(rinvsq02,felec));
969 /* Update potential sum for this i atom from the interaction with this j atom. */
970 velec = _mm256_andnot_pd(dummy_mask,velec);
971 velecsum = _mm256_add_pd(velecsum,velec);
975 fscal = _mm256_andnot_pd(dummy_mask,fscal);
977 /* Calculate temporary vectorial force */
978 tx = _mm256_mul_pd(fscal,dx02);
979 ty = _mm256_mul_pd(fscal,dy02);
980 tz = _mm256_mul_pd(fscal,dz02);
982 /* Update vectorial force */
983 fix0 = _mm256_add_pd(fix0,tx);
984 fiy0 = _mm256_add_pd(fiy0,ty);
985 fiz0 = _mm256_add_pd(fiz0,tz);
987 fjx2 = _mm256_add_pd(fjx2,tx);
988 fjy2 = _mm256_add_pd(fjy2,ty);
989 fjz2 = _mm256_add_pd(fjz2,tz);
991 /**************************
992 * CALCULATE INTERACTIONS *
993 **************************/
995 r10 = _mm256_mul_pd(rsq10,rinv10);
996 r10 = _mm256_andnot_pd(dummy_mask,r10);
998 /* EWALD ELECTROSTATICS */
1000 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1001 ewrt = _mm256_mul_pd(r10,ewtabscale);
1002 ewitab = _mm256_cvttpd_epi32(ewrt);
1003 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1004 ewitab = _mm_slli_epi32(ewitab,2);
1005 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1006 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1007 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1008 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1009 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1010 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1011 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1012 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(rinv10,velec));
1013 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1015 /* Update potential sum for this i atom from the interaction with this j atom. */
1016 velec = _mm256_andnot_pd(dummy_mask,velec);
1017 velecsum = _mm256_add_pd(velecsum,velec);
1021 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1023 /* Calculate temporary vectorial force */
1024 tx = _mm256_mul_pd(fscal,dx10);
1025 ty = _mm256_mul_pd(fscal,dy10);
1026 tz = _mm256_mul_pd(fscal,dz10);
1028 /* Update vectorial force */
1029 fix1 = _mm256_add_pd(fix1,tx);
1030 fiy1 = _mm256_add_pd(fiy1,ty);
1031 fiz1 = _mm256_add_pd(fiz1,tz);
1033 fjx0 = _mm256_add_pd(fjx0,tx);
1034 fjy0 = _mm256_add_pd(fjy0,ty);
1035 fjz0 = _mm256_add_pd(fjz0,tz);
1037 /**************************
1038 * CALCULATE INTERACTIONS *
1039 **************************/
1041 r11 = _mm256_mul_pd(rsq11,rinv11);
1042 r11 = _mm256_andnot_pd(dummy_mask,r11);
1044 /* EWALD ELECTROSTATICS */
1046 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1047 ewrt = _mm256_mul_pd(r11,ewtabscale);
1048 ewitab = _mm256_cvttpd_epi32(ewrt);
1049 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1050 ewitab = _mm_slli_epi32(ewitab,2);
1051 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1052 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1053 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1054 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1055 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1056 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1057 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1058 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(rinv11,velec));
1059 felec = _mm256_mul_pd(_mm256_mul_pd(qq11,rinv11),_mm256_sub_pd(rinvsq11,felec));
1061 /* Update potential sum for this i atom from the interaction with this j atom. */
1062 velec = _mm256_andnot_pd(dummy_mask,velec);
1063 velecsum = _mm256_add_pd(velecsum,velec);
1067 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1069 /* Calculate temporary vectorial force */
1070 tx = _mm256_mul_pd(fscal,dx11);
1071 ty = _mm256_mul_pd(fscal,dy11);
1072 tz = _mm256_mul_pd(fscal,dz11);
1074 /* Update vectorial force */
1075 fix1 = _mm256_add_pd(fix1,tx);
1076 fiy1 = _mm256_add_pd(fiy1,ty);
1077 fiz1 = _mm256_add_pd(fiz1,tz);
1079 fjx1 = _mm256_add_pd(fjx1,tx);
1080 fjy1 = _mm256_add_pd(fjy1,ty);
1081 fjz1 = _mm256_add_pd(fjz1,tz);
1083 /**************************
1084 * CALCULATE INTERACTIONS *
1085 **************************/
1087 r12 = _mm256_mul_pd(rsq12,rinv12);
1088 r12 = _mm256_andnot_pd(dummy_mask,r12);
1090 /* EWALD ELECTROSTATICS */
1092 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1093 ewrt = _mm256_mul_pd(r12,ewtabscale);
1094 ewitab = _mm256_cvttpd_epi32(ewrt);
1095 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1096 ewitab = _mm_slli_epi32(ewitab,2);
1097 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1098 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1099 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1100 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1101 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1102 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1103 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1104 velec = _mm256_mul_pd(qq12,_mm256_sub_pd(rinv12,velec));
1105 felec = _mm256_mul_pd(_mm256_mul_pd(qq12,rinv12),_mm256_sub_pd(rinvsq12,felec));
1107 /* Update potential sum for this i atom from the interaction with this j atom. */
1108 velec = _mm256_andnot_pd(dummy_mask,velec);
1109 velecsum = _mm256_add_pd(velecsum,velec);
1113 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1115 /* Calculate temporary vectorial force */
1116 tx = _mm256_mul_pd(fscal,dx12);
1117 ty = _mm256_mul_pd(fscal,dy12);
1118 tz = _mm256_mul_pd(fscal,dz12);
1120 /* Update vectorial force */
1121 fix1 = _mm256_add_pd(fix1,tx);
1122 fiy1 = _mm256_add_pd(fiy1,ty);
1123 fiz1 = _mm256_add_pd(fiz1,tz);
1125 fjx2 = _mm256_add_pd(fjx2,tx);
1126 fjy2 = _mm256_add_pd(fjy2,ty);
1127 fjz2 = _mm256_add_pd(fjz2,tz);
1129 /**************************
1130 * CALCULATE INTERACTIONS *
1131 **************************/
1133 r20 = _mm256_mul_pd(rsq20,rinv20);
1134 r20 = _mm256_andnot_pd(dummy_mask,r20);
1136 /* EWALD ELECTROSTATICS */
1138 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1139 ewrt = _mm256_mul_pd(r20,ewtabscale);
1140 ewitab = _mm256_cvttpd_epi32(ewrt);
1141 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1142 ewitab = _mm_slli_epi32(ewitab,2);
1143 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1144 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1145 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1146 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1147 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1148 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1149 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1150 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(rinv20,velec));
1151 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1153 /* Update potential sum for this i atom from the interaction with this j atom. */
1154 velec = _mm256_andnot_pd(dummy_mask,velec);
1155 velecsum = _mm256_add_pd(velecsum,velec);
1159 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1161 /* Calculate temporary vectorial force */
1162 tx = _mm256_mul_pd(fscal,dx20);
1163 ty = _mm256_mul_pd(fscal,dy20);
1164 tz = _mm256_mul_pd(fscal,dz20);
1166 /* Update vectorial force */
1167 fix2 = _mm256_add_pd(fix2,tx);
1168 fiy2 = _mm256_add_pd(fiy2,ty);
1169 fiz2 = _mm256_add_pd(fiz2,tz);
1171 fjx0 = _mm256_add_pd(fjx0,tx);
1172 fjy0 = _mm256_add_pd(fjy0,ty);
1173 fjz0 = _mm256_add_pd(fjz0,tz);
1175 /**************************
1176 * CALCULATE INTERACTIONS *
1177 **************************/
1179 r21 = _mm256_mul_pd(rsq21,rinv21);
1180 r21 = _mm256_andnot_pd(dummy_mask,r21);
1182 /* EWALD ELECTROSTATICS */
1184 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1185 ewrt = _mm256_mul_pd(r21,ewtabscale);
1186 ewitab = _mm256_cvttpd_epi32(ewrt);
1187 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1188 ewitab = _mm_slli_epi32(ewitab,2);
1189 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1190 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1191 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1192 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1193 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1194 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1195 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1196 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(rinv21,velec));
1197 felec = _mm256_mul_pd(_mm256_mul_pd(qq21,rinv21),_mm256_sub_pd(rinvsq21,felec));
1199 /* Update potential sum for this i atom from the interaction with this j atom. */
1200 velec = _mm256_andnot_pd(dummy_mask,velec);
1201 velecsum = _mm256_add_pd(velecsum,velec);
1205 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1207 /* Calculate temporary vectorial force */
1208 tx = _mm256_mul_pd(fscal,dx21);
1209 ty = _mm256_mul_pd(fscal,dy21);
1210 tz = _mm256_mul_pd(fscal,dz21);
1212 /* Update vectorial force */
1213 fix2 = _mm256_add_pd(fix2,tx);
1214 fiy2 = _mm256_add_pd(fiy2,ty);
1215 fiz2 = _mm256_add_pd(fiz2,tz);
1217 fjx1 = _mm256_add_pd(fjx1,tx);
1218 fjy1 = _mm256_add_pd(fjy1,ty);
1219 fjz1 = _mm256_add_pd(fjz1,tz);
1221 /**************************
1222 * CALCULATE INTERACTIONS *
1223 **************************/
1225 r22 = _mm256_mul_pd(rsq22,rinv22);
1226 r22 = _mm256_andnot_pd(dummy_mask,r22);
1228 /* EWALD ELECTROSTATICS */
1230 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1231 ewrt = _mm256_mul_pd(r22,ewtabscale);
1232 ewitab = _mm256_cvttpd_epi32(ewrt);
1233 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1234 ewitab = _mm_slli_epi32(ewitab,2);
1235 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1236 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1237 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1238 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1239 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1240 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1241 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1242 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(rinv22,velec));
1243 felec = _mm256_mul_pd(_mm256_mul_pd(qq22,rinv22),_mm256_sub_pd(rinvsq22,felec));
1245 /* Update potential sum for this i atom from the interaction with this j atom. */
1246 velec = _mm256_andnot_pd(dummy_mask,velec);
1247 velecsum = _mm256_add_pd(velecsum,velec);
1251 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1253 /* Calculate temporary vectorial force */
1254 tx = _mm256_mul_pd(fscal,dx22);
1255 ty = _mm256_mul_pd(fscal,dy22);
1256 tz = _mm256_mul_pd(fscal,dz22);
1258 /* Update vectorial force */
1259 fix2 = _mm256_add_pd(fix2,tx);
1260 fiy2 = _mm256_add_pd(fiy2,ty);
1261 fiz2 = _mm256_add_pd(fiz2,tz);
1263 fjx2 = _mm256_add_pd(fjx2,tx);
1264 fjy2 = _mm256_add_pd(fjy2,ty);
1265 fjz2 = _mm256_add_pd(fjz2,tz);
1267 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1268 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1269 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1270 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1272 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1273 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1275 /* Inner loop uses 409 flops */
1278 /* End of innermost loop */
1280 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1281 f+i_coord_offset,fshift+i_shift_offset);
1284 /* Update potential energies */
1285 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1286 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1288 /* Increment number of inner iterations */
1289 inneriter += j_index_end - j_index_start;
1291 /* Outer loop uses 20 flops */
1294 /* Increment number of outer iterations */
1297 /* Update outer/inner flops */
1299 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*409);
1302 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW3W3_F_avx_256_double
1303 * Electrostatics interaction: Ewald
1304 * VdW interaction: LJEwald
1305 * Geometry: Water3-Water3
1306 * Calculate force/pot: Force
1309 nb_kernel_ElecEw_VdwLJEw_GeomW3W3_F_avx_256_double
1310 (t_nblist * gmx_restrict nlist,
1311 rvec * gmx_restrict xx,
1312 rvec * gmx_restrict ff,
1313 t_forcerec * gmx_restrict fr,
1314 t_mdatoms * gmx_restrict mdatoms,
1315 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1316 t_nrnb * gmx_restrict nrnb)
1318 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1319 * just 0 for non-waters.
1320 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
1321 * jnr indices corresponding to data put in the four positions in the SIMD register.
1323 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1324 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1325 int jnrA,jnrB,jnrC,jnrD;
1326 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1327 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1328 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1329 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1330 real rcutoff_scalar;
1331 real *shiftvec,*fshift,*x,*f;
1332 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1333 real scratch[4*DIM];
1334 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1335 real * vdwioffsetptr0;
1336 real * vdwgridioffsetptr0;
1337 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1338 real * vdwioffsetptr1;
1339 real * vdwgridioffsetptr1;
1340 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1341 real * vdwioffsetptr2;
1342 real * vdwgridioffsetptr2;
1343 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1344 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1345 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1346 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1347 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1348 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1349 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1350 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1351 __m256d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1352 __m256d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1353 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1354 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1355 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1356 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1357 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1358 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1359 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
1362 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1365 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
1366 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
1377 __m256d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
1378 __m256d one_half = _mm256_set1_pd(0.5);
1379 __m256d minus_one = _mm256_set1_pd(-1.0);
1381 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1382 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1384 __m256d dummy_mask,cutoff_mask;
1385 __m128 tmpmask0,tmpmask1;
1386 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1387 __m256d one = _mm256_set1_pd(1.0);
1388 __m256d two = _mm256_set1_pd(2.0);
1394 jindex = nlist->jindex;
1396 shiftidx = nlist->shift;
1398 shiftvec = fr->shift_vec[0];
1399 fshift = fr->fshift[0];
1400 facel = _mm256_set1_pd(fr->epsfac);
1401 charge = mdatoms->chargeA;
1402 nvdwtype = fr->ntype;
1403 vdwparam = fr->nbfp;
1404 vdwtype = mdatoms->typeA;
1405 vdwgridparam = fr->ljpme_c6grid;
1406 sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
1407 ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
1408 ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
1410 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
1411 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
1412 beta2 = _mm256_mul_pd(beta,beta);
1413 beta3 = _mm256_mul_pd(beta,beta2);
1415 ewtab = fr->ic->tabq_coul_F;
1416 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
1417 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
1419 /* Setup water-specific parameters */
1420 inr = nlist->iinr[0];
1421 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
1422 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1423 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1424 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1425 vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
1427 jq0 = _mm256_set1_pd(charge[inr+0]);
1428 jq1 = _mm256_set1_pd(charge[inr+1]);
1429 jq2 = _mm256_set1_pd(charge[inr+2]);
1430 vdwjidx0A = 2*vdwtype[inr+0];
1431 qq00 = _mm256_mul_pd(iq0,jq0);
1432 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
1433 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
1434 c6grid_00 = _mm256_set1_pd(vdwgridioffsetptr0[vdwjidx0A]);
1435 qq01 = _mm256_mul_pd(iq0,jq1);
1436 qq02 = _mm256_mul_pd(iq0,jq2);
1437 qq10 = _mm256_mul_pd(iq1,jq0);
1438 qq11 = _mm256_mul_pd(iq1,jq1);
1439 qq12 = _mm256_mul_pd(iq1,jq2);
1440 qq20 = _mm256_mul_pd(iq2,jq0);
1441 qq21 = _mm256_mul_pd(iq2,jq1);
1442 qq22 = _mm256_mul_pd(iq2,jq2);
1444 /* Avoid stupid compiler warnings */
1445 jnrA = jnrB = jnrC = jnrD = 0;
1446 j_coord_offsetA = 0;
1447 j_coord_offsetB = 0;
1448 j_coord_offsetC = 0;
1449 j_coord_offsetD = 0;
1454 for(iidx=0;iidx<4*DIM;iidx++)
1456 scratch[iidx] = 0.0;
1459 /* Start outer loop over neighborlists */
1460 for(iidx=0; iidx<nri; iidx++)
1462 /* Load shift vector for this list */
1463 i_shift_offset = DIM*shiftidx[iidx];
1465 /* Load limits for loop over neighbors */
1466 j_index_start = jindex[iidx];
1467 j_index_end = jindex[iidx+1];
1469 /* Get outer coordinate index */
1471 i_coord_offset = DIM*inr;
1473 /* Load i particle coords and add shift vector */
1474 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1475 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1477 fix0 = _mm256_setzero_pd();
1478 fiy0 = _mm256_setzero_pd();
1479 fiz0 = _mm256_setzero_pd();
1480 fix1 = _mm256_setzero_pd();
1481 fiy1 = _mm256_setzero_pd();
1482 fiz1 = _mm256_setzero_pd();
1483 fix2 = _mm256_setzero_pd();
1484 fiy2 = _mm256_setzero_pd();
1485 fiz2 = _mm256_setzero_pd();
1487 /* Start inner kernel loop */
1488 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1491 /* Get j neighbor index, and coordinate index */
1493 jnrB = jjnr[jidx+1];
1494 jnrC = jjnr[jidx+2];
1495 jnrD = jjnr[jidx+3];
1496 j_coord_offsetA = DIM*jnrA;
1497 j_coord_offsetB = DIM*jnrB;
1498 j_coord_offsetC = DIM*jnrC;
1499 j_coord_offsetD = DIM*jnrD;
1501 /* load j atom coordinates */
1502 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1503 x+j_coord_offsetC,x+j_coord_offsetD,
1504 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1506 /* Calculate displacement vector */
1507 dx00 = _mm256_sub_pd(ix0,jx0);
1508 dy00 = _mm256_sub_pd(iy0,jy0);
1509 dz00 = _mm256_sub_pd(iz0,jz0);
1510 dx01 = _mm256_sub_pd(ix0,jx1);
1511 dy01 = _mm256_sub_pd(iy0,jy1);
1512 dz01 = _mm256_sub_pd(iz0,jz1);
1513 dx02 = _mm256_sub_pd(ix0,jx2);
1514 dy02 = _mm256_sub_pd(iy0,jy2);
1515 dz02 = _mm256_sub_pd(iz0,jz2);
1516 dx10 = _mm256_sub_pd(ix1,jx0);
1517 dy10 = _mm256_sub_pd(iy1,jy0);
1518 dz10 = _mm256_sub_pd(iz1,jz0);
1519 dx11 = _mm256_sub_pd(ix1,jx1);
1520 dy11 = _mm256_sub_pd(iy1,jy1);
1521 dz11 = _mm256_sub_pd(iz1,jz1);
1522 dx12 = _mm256_sub_pd(ix1,jx2);
1523 dy12 = _mm256_sub_pd(iy1,jy2);
1524 dz12 = _mm256_sub_pd(iz1,jz2);
1525 dx20 = _mm256_sub_pd(ix2,jx0);
1526 dy20 = _mm256_sub_pd(iy2,jy0);
1527 dz20 = _mm256_sub_pd(iz2,jz0);
1528 dx21 = _mm256_sub_pd(ix2,jx1);
1529 dy21 = _mm256_sub_pd(iy2,jy1);
1530 dz21 = _mm256_sub_pd(iz2,jz1);
1531 dx22 = _mm256_sub_pd(ix2,jx2);
1532 dy22 = _mm256_sub_pd(iy2,jy2);
1533 dz22 = _mm256_sub_pd(iz2,jz2);
1535 /* Calculate squared distance and things based on it */
1536 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1537 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1538 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1539 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1540 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1541 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1542 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1543 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1544 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1546 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1547 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
1548 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
1549 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1550 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1551 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1552 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1553 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1554 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1556 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1557 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
1558 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
1559 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1560 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1561 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1562 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1563 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1564 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1566 fjx0 = _mm256_setzero_pd();
1567 fjy0 = _mm256_setzero_pd();
1568 fjz0 = _mm256_setzero_pd();
1569 fjx1 = _mm256_setzero_pd();
1570 fjy1 = _mm256_setzero_pd();
1571 fjz1 = _mm256_setzero_pd();
1572 fjx2 = _mm256_setzero_pd();
1573 fjy2 = _mm256_setzero_pd();
1574 fjz2 = _mm256_setzero_pd();
1576 /**************************
1577 * CALCULATE INTERACTIONS *
1578 **************************/
1580 r00 = _mm256_mul_pd(rsq00,rinv00);
1582 /* EWALD ELECTROSTATICS */
1584 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1585 ewrt = _mm256_mul_pd(r00,ewtabscale);
1586 ewitab = _mm256_cvttpd_epi32(ewrt);
1587 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1588 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1589 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1591 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1592 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
1594 /* Analytical LJ-PME */
1595 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1596 ewcljrsq = _mm256_mul_pd(ewclj2,rsq00);
1597 ewclj6 = _mm256_mul_pd(ewclj2,_mm256_mul_pd(ewclj2,ewclj2));
1598 exponent = gmx_simd_exp_d(ewcljrsq);
1599 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1600 poly = _mm256_mul_pd(exponent,_mm256_add_pd(_mm256_sub_pd(one,ewcljrsq),_mm256_mul_pd(_mm256_mul_pd(ewcljrsq,ewcljrsq),one_half)));
1601 /* f6A = 6 * C6grid * (1 - poly) */
1602 f6A = _mm256_mul_pd(c6grid_00,_mm256_sub_pd(one,poly));
1603 /* f6B = C6grid * exponent * beta^6 */
1604 f6B = _mm256_mul_pd(_mm256_mul_pd(c6grid_00,one_sixth),_mm256_mul_pd(exponent,ewclj6));
1605 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1606 fvdw = _mm256_mul_pd(_mm256_add_pd(_mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),_mm256_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
1608 fscal = _mm256_add_pd(felec,fvdw);
1610 /* Calculate temporary vectorial force */
1611 tx = _mm256_mul_pd(fscal,dx00);
1612 ty = _mm256_mul_pd(fscal,dy00);
1613 tz = _mm256_mul_pd(fscal,dz00);
1615 /* Update vectorial force */
1616 fix0 = _mm256_add_pd(fix0,tx);
1617 fiy0 = _mm256_add_pd(fiy0,ty);
1618 fiz0 = _mm256_add_pd(fiz0,tz);
1620 fjx0 = _mm256_add_pd(fjx0,tx);
1621 fjy0 = _mm256_add_pd(fjy0,ty);
1622 fjz0 = _mm256_add_pd(fjz0,tz);
1624 /**************************
1625 * CALCULATE INTERACTIONS *
1626 **************************/
1628 r01 = _mm256_mul_pd(rsq01,rinv01);
1630 /* EWALD ELECTROSTATICS */
1632 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1633 ewrt = _mm256_mul_pd(r01,ewtabscale);
1634 ewitab = _mm256_cvttpd_epi32(ewrt);
1635 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1636 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1637 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1639 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1640 felec = _mm256_mul_pd(_mm256_mul_pd(qq01,rinv01),_mm256_sub_pd(rinvsq01,felec));
1644 /* Calculate temporary vectorial force */
1645 tx = _mm256_mul_pd(fscal,dx01);
1646 ty = _mm256_mul_pd(fscal,dy01);
1647 tz = _mm256_mul_pd(fscal,dz01);
1649 /* Update vectorial force */
1650 fix0 = _mm256_add_pd(fix0,tx);
1651 fiy0 = _mm256_add_pd(fiy0,ty);
1652 fiz0 = _mm256_add_pd(fiz0,tz);
1654 fjx1 = _mm256_add_pd(fjx1,tx);
1655 fjy1 = _mm256_add_pd(fjy1,ty);
1656 fjz1 = _mm256_add_pd(fjz1,tz);
1658 /**************************
1659 * CALCULATE INTERACTIONS *
1660 **************************/
1662 r02 = _mm256_mul_pd(rsq02,rinv02);
1664 /* EWALD ELECTROSTATICS */
1666 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1667 ewrt = _mm256_mul_pd(r02,ewtabscale);
1668 ewitab = _mm256_cvttpd_epi32(ewrt);
1669 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1670 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1671 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1673 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1674 felec = _mm256_mul_pd(_mm256_mul_pd(qq02,rinv02),_mm256_sub_pd(rinvsq02,felec));
1678 /* Calculate temporary vectorial force */
1679 tx = _mm256_mul_pd(fscal,dx02);
1680 ty = _mm256_mul_pd(fscal,dy02);
1681 tz = _mm256_mul_pd(fscal,dz02);
1683 /* Update vectorial force */
1684 fix0 = _mm256_add_pd(fix0,tx);
1685 fiy0 = _mm256_add_pd(fiy0,ty);
1686 fiz0 = _mm256_add_pd(fiz0,tz);
1688 fjx2 = _mm256_add_pd(fjx2,tx);
1689 fjy2 = _mm256_add_pd(fjy2,ty);
1690 fjz2 = _mm256_add_pd(fjz2,tz);
1692 /**************************
1693 * CALCULATE INTERACTIONS *
1694 **************************/
1696 r10 = _mm256_mul_pd(rsq10,rinv10);
1698 /* EWALD ELECTROSTATICS */
1700 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1701 ewrt = _mm256_mul_pd(r10,ewtabscale);
1702 ewitab = _mm256_cvttpd_epi32(ewrt);
1703 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1704 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1705 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1707 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1708 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1712 /* Calculate temporary vectorial force */
1713 tx = _mm256_mul_pd(fscal,dx10);
1714 ty = _mm256_mul_pd(fscal,dy10);
1715 tz = _mm256_mul_pd(fscal,dz10);
1717 /* Update vectorial force */
1718 fix1 = _mm256_add_pd(fix1,tx);
1719 fiy1 = _mm256_add_pd(fiy1,ty);
1720 fiz1 = _mm256_add_pd(fiz1,tz);
1722 fjx0 = _mm256_add_pd(fjx0,tx);
1723 fjy0 = _mm256_add_pd(fjy0,ty);
1724 fjz0 = _mm256_add_pd(fjz0,tz);
1726 /**************************
1727 * CALCULATE INTERACTIONS *
1728 **************************/
1730 r11 = _mm256_mul_pd(rsq11,rinv11);
1732 /* EWALD ELECTROSTATICS */
1734 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1735 ewrt = _mm256_mul_pd(r11,ewtabscale);
1736 ewitab = _mm256_cvttpd_epi32(ewrt);
1737 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1738 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1739 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1741 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1742 felec = _mm256_mul_pd(_mm256_mul_pd(qq11,rinv11),_mm256_sub_pd(rinvsq11,felec));
1746 /* Calculate temporary vectorial force */
1747 tx = _mm256_mul_pd(fscal,dx11);
1748 ty = _mm256_mul_pd(fscal,dy11);
1749 tz = _mm256_mul_pd(fscal,dz11);
1751 /* Update vectorial force */
1752 fix1 = _mm256_add_pd(fix1,tx);
1753 fiy1 = _mm256_add_pd(fiy1,ty);
1754 fiz1 = _mm256_add_pd(fiz1,tz);
1756 fjx1 = _mm256_add_pd(fjx1,tx);
1757 fjy1 = _mm256_add_pd(fjy1,ty);
1758 fjz1 = _mm256_add_pd(fjz1,tz);
1760 /**************************
1761 * CALCULATE INTERACTIONS *
1762 **************************/
1764 r12 = _mm256_mul_pd(rsq12,rinv12);
1766 /* EWALD ELECTROSTATICS */
1768 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1769 ewrt = _mm256_mul_pd(r12,ewtabscale);
1770 ewitab = _mm256_cvttpd_epi32(ewrt);
1771 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1772 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1773 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1775 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1776 felec = _mm256_mul_pd(_mm256_mul_pd(qq12,rinv12),_mm256_sub_pd(rinvsq12,felec));
1780 /* Calculate temporary vectorial force */
1781 tx = _mm256_mul_pd(fscal,dx12);
1782 ty = _mm256_mul_pd(fscal,dy12);
1783 tz = _mm256_mul_pd(fscal,dz12);
1785 /* Update vectorial force */
1786 fix1 = _mm256_add_pd(fix1,tx);
1787 fiy1 = _mm256_add_pd(fiy1,ty);
1788 fiz1 = _mm256_add_pd(fiz1,tz);
1790 fjx2 = _mm256_add_pd(fjx2,tx);
1791 fjy2 = _mm256_add_pd(fjy2,ty);
1792 fjz2 = _mm256_add_pd(fjz2,tz);
1794 /**************************
1795 * CALCULATE INTERACTIONS *
1796 **************************/
1798 r20 = _mm256_mul_pd(rsq20,rinv20);
1800 /* EWALD ELECTROSTATICS */
1802 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1803 ewrt = _mm256_mul_pd(r20,ewtabscale);
1804 ewitab = _mm256_cvttpd_epi32(ewrt);
1805 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1806 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1807 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1809 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1810 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1814 /* Calculate temporary vectorial force */
1815 tx = _mm256_mul_pd(fscal,dx20);
1816 ty = _mm256_mul_pd(fscal,dy20);
1817 tz = _mm256_mul_pd(fscal,dz20);
1819 /* Update vectorial force */
1820 fix2 = _mm256_add_pd(fix2,tx);
1821 fiy2 = _mm256_add_pd(fiy2,ty);
1822 fiz2 = _mm256_add_pd(fiz2,tz);
1824 fjx0 = _mm256_add_pd(fjx0,tx);
1825 fjy0 = _mm256_add_pd(fjy0,ty);
1826 fjz0 = _mm256_add_pd(fjz0,tz);
1828 /**************************
1829 * CALCULATE INTERACTIONS *
1830 **************************/
1832 r21 = _mm256_mul_pd(rsq21,rinv21);
1834 /* EWALD ELECTROSTATICS */
1836 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1837 ewrt = _mm256_mul_pd(r21,ewtabscale);
1838 ewitab = _mm256_cvttpd_epi32(ewrt);
1839 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1840 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1841 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1843 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1844 felec = _mm256_mul_pd(_mm256_mul_pd(qq21,rinv21),_mm256_sub_pd(rinvsq21,felec));
1848 /* Calculate temporary vectorial force */
1849 tx = _mm256_mul_pd(fscal,dx21);
1850 ty = _mm256_mul_pd(fscal,dy21);
1851 tz = _mm256_mul_pd(fscal,dz21);
1853 /* Update vectorial force */
1854 fix2 = _mm256_add_pd(fix2,tx);
1855 fiy2 = _mm256_add_pd(fiy2,ty);
1856 fiz2 = _mm256_add_pd(fiz2,tz);
1858 fjx1 = _mm256_add_pd(fjx1,tx);
1859 fjy1 = _mm256_add_pd(fjy1,ty);
1860 fjz1 = _mm256_add_pd(fjz1,tz);
1862 /**************************
1863 * CALCULATE INTERACTIONS *
1864 **************************/
1866 r22 = _mm256_mul_pd(rsq22,rinv22);
1868 /* EWALD ELECTROSTATICS */
1870 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1871 ewrt = _mm256_mul_pd(r22,ewtabscale);
1872 ewitab = _mm256_cvttpd_epi32(ewrt);
1873 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1874 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1875 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1877 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1878 felec = _mm256_mul_pd(_mm256_mul_pd(qq22,rinv22),_mm256_sub_pd(rinvsq22,felec));
1882 /* Calculate temporary vectorial force */
1883 tx = _mm256_mul_pd(fscal,dx22);
1884 ty = _mm256_mul_pd(fscal,dy22);
1885 tz = _mm256_mul_pd(fscal,dz22);
1887 /* Update vectorial force */
1888 fix2 = _mm256_add_pd(fix2,tx);
1889 fiy2 = _mm256_add_pd(fiy2,ty);
1890 fiz2 = _mm256_add_pd(fiz2,tz);
1892 fjx2 = _mm256_add_pd(fjx2,tx);
1893 fjy2 = _mm256_add_pd(fjy2,ty);
1894 fjz2 = _mm256_add_pd(fjz2,tz);
1896 fjptrA = f+j_coord_offsetA;
1897 fjptrB = f+j_coord_offsetB;
1898 fjptrC = f+j_coord_offsetC;
1899 fjptrD = f+j_coord_offsetD;
1901 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1902 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1904 /* Inner loop uses 347 flops */
1907 if(jidx<j_index_end)
1910 /* Get j neighbor index, and coordinate index */
1911 jnrlistA = jjnr[jidx];
1912 jnrlistB = jjnr[jidx+1];
1913 jnrlistC = jjnr[jidx+2];
1914 jnrlistD = jjnr[jidx+3];
1915 /* Sign of each element will be negative for non-real atoms.
1916 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1917 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1919 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1921 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1922 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1923 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1925 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1926 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1927 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1928 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1929 j_coord_offsetA = DIM*jnrA;
1930 j_coord_offsetB = DIM*jnrB;
1931 j_coord_offsetC = DIM*jnrC;
1932 j_coord_offsetD = DIM*jnrD;
1934 /* load j atom coordinates */
1935 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1936 x+j_coord_offsetC,x+j_coord_offsetD,
1937 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1939 /* Calculate displacement vector */
1940 dx00 = _mm256_sub_pd(ix0,jx0);
1941 dy00 = _mm256_sub_pd(iy0,jy0);
1942 dz00 = _mm256_sub_pd(iz0,jz0);
1943 dx01 = _mm256_sub_pd(ix0,jx1);
1944 dy01 = _mm256_sub_pd(iy0,jy1);
1945 dz01 = _mm256_sub_pd(iz0,jz1);
1946 dx02 = _mm256_sub_pd(ix0,jx2);
1947 dy02 = _mm256_sub_pd(iy0,jy2);
1948 dz02 = _mm256_sub_pd(iz0,jz2);
1949 dx10 = _mm256_sub_pd(ix1,jx0);
1950 dy10 = _mm256_sub_pd(iy1,jy0);
1951 dz10 = _mm256_sub_pd(iz1,jz0);
1952 dx11 = _mm256_sub_pd(ix1,jx1);
1953 dy11 = _mm256_sub_pd(iy1,jy1);
1954 dz11 = _mm256_sub_pd(iz1,jz1);
1955 dx12 = _mm256_sub_pd(ix1,jx2);
1956 dy12 = _mm256_sub_pd(iy1,jy2);
1957 dz12 = _mm256_sub_pd(iz1,jz2);
1958 dx20 = _mm256_sub_pd(ix2,jx0);
1959 dy20 = _mm256_sub_pd(iy2,jy0);
1960 dz20 = _mm256_sub_pd(iz2,jz0);
1961 dx21 = _mm256_sub_pd(ix2,jx1);
1962 dy21 = _mm256_sub_pd(iy2,jy1);
1963 dz21 = _mm256_sub_pd(iz2,jz1);
1964 dx22 = _mm256_sub_pd(ix2,jx2);
1965 dy22 = _mm256_sub_pd(iy2,jy2);
1966 dz22 = _mm256_sub_pd(iz2,jz2);
1968 /* Calculate squared distance and things based on it */
1969 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1970 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1971 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1972 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1973 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1974 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1975 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1976 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1977 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1979 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1980 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
1981 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
1982 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1983 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1984 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1985 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1986 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1987 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1989 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1990 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
1991 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
1992 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1993 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1994 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1995 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1996 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1997 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1999 fjx0 = _mm256_setzero_pd();
2000 fjy0 = _mm256_setzero_pd();
2001 fjz0 = _mm256_setzero_pd();
2002 fjx1 = _mm256_setzero_pd();
2003 fjy1 = _mm256_setzero_pd();
2004 fjz1 = _mm256_setzero_pd();
2005 fjx2 = _mm256_setzero_pd();
2006 fjy2 = _mm256_setzero_pd();
2007 fjz2 = _mm256_setzero_pd();
2009 /**************************
2010 * CALCULATE INTERACTIONS *
2011 **************************/
2013 r00 = _mm256_mul_pd(rsq00,rinv00);
2014 r00 = _mm256_andnot_pd(dummy_mask,r00);
2016 /* EWALD ELECTROSTATICS */
2018 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2019 ewrt = _mm256_mul_pd(r00,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(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
2028 /* Analytical LJ-PME */
2029 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
2030 ewcljrsq = _mm256_mul_pd(ewclj2,rsq00);
2031 ewclj6 = _mm256_mul_pd(ewclj2,_mm256_mul_pd(ewclj2,ewclj2));
2032 exponent = gmx_simd_exp_d(ewcljrsq);
2033 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
2034 poly = _mm256_mul_pd(exponent,_mm256_add_pd(_mm256_sub_pd(one,ewcljrsq),_mm256_mul_pd(_mm256_mul_pd(ewcljrsq,ewcljrsq),one_half)));
2035 /* f6A = 6 * C6grid * (1 - poly) */
2036 f6A = _mm256_mul_pd(c6grid_00,_mm256_sub_pd(one,poly));
2037 /* f6B = C6grid * exponent * beta^6 */
2038 f6B = _mm256_mul_pd(_mm256_mul_pd(c6grid_00,one_sixth),_mm256_mul_pd(exponent,ewclj6));
2039 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
2040 fvdw = _mm256_mul_pd(_mm256_add_pd(_mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),_mm256_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
2042 fscal = _mm256_add_pd(felec,fvdw);
2044 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2046 /* Calculate temporary vectorial force */
2047 tx = _mm256_mul_pd(fscal,dx00);
2048 ty = _mm256_mul_pd(fscal,dy00);
2049 tz = _mm256_mul_pd(fscal,dz00);
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 fjx0 = _mm256_add_pd(fjx0,tx);
2057 fjy0 = _mm256_add_pd(fjy0,ty);
2058 fjz0 = _mm256_add_pd(fjz0,tz);
2060 /**************************
2061 * CALCULATE INTERACTIONS *
2062 **************************/
2064 r01 = _mm256_mul_pd(rsq01,rinv01);
2065 r01 = _mm256_andnot_pd(dummy_mask,r01);
2067 /* EWALD ELECTROSTATICS */
2069 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2070 ewrt = _mm256_mul_pd(r01,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(qq01,rinv01),_mm256_sub_pd(rinvsq01,felec));
2081 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2083 /* Calculate temporary vectorial force */
2084 tx = _mm256_mul_pd(fscal,dx01);
2085 ty = _mm256_mul_pd(fscal,dy01);
2086 tz = _mm256_mul_pd(fscal,dz01);
2088 /* Update vectorial force */
2089 fix0 = _mm256_add_pd(fix0,tx);
2090 fiy0 = _mm256_add_pd(fiy0,ty);
2091 fiz0 = _mm256_add_pd(fiz0,tz);
2093 fjx1 = _mm256_add_pd(fjx1,tx);
2094 fjy1 = _mm256_add_pd(fjy1,ty);
2095 fjz1 = _mm256_add_pd(fjz1,tz);
2097 /**************************
2098 * CALCULATE INTERACTIONS *
2099 **************************/
2101 r02 = _mm256_mul_pd(rsq02,rinv02);
2102 r02 = _mm256_andnot_pd(dummy_mask,r02);
2104 /* EWALD ELECTROSTATICS */
2106 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2107 ewrt = _mm256_mul_pd(r02,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(qq02,rinv02),_mm256_sub_pd(rinvsq02,felec));
2118 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2120 /* Calculate temporary vectorial force */
2121 tx = _mm256_mul_pd(fscal,dx02);
2122 ty = _mm256_mul_pd(fscal,dy02);
2123 tz = _mm256_mul_pd(fscal,dz02);
2125 /* Update vectorial force */
2126 fix0 = _mm256_add_pd(fix0,tx);
2127 fiy0 = _mm256_add_pd(fiy0,ty);
2128 fiz0 = _mm256_add_pd(fiz0,tz);
2130 fjx2 = _mm256_add_pd(fjx2,tx);
2131 fjy2 = _mm256_add_pd(fjy2,ty);
2132 fjz2 = _mm256_add_pd(fjz2,tz);
2134 /**************************
2135 * CALCULATE INTERACTIONS *
2136 **************************/
2138 r10 = _mm256_mul_pd(rsq10,rinv10);
2139 r10 = _mm256_andnot_pd(dummy_mask,r10);
2141 /* EWALD ELECTROSTATICS */
2143 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2144 ewrt = _mm256_mul_pd(r10,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(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
2155 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2157 /* Calculate temporary vectorial force */
2158 tx = _mm256_mul_pd(fscal,dx10);
2159 ty = _mm256_mul_pd(fscal,dy10);
2160 tz = _mm256_mul_pd(fscal,dz10);
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 fjx0 = _mm256_add_pd(fjx0,tx);
2168 fjy0 = _mm256_add_pd(fjy0,ty);
2169 fjz0 = _mm256_add_pd(fjz0,tz);
2171 /**************************
2172 * CALCULATE INTERACTIONS *
2173 **************************/
2175 r11 = _mm256_mul_pd(rsq11,rinv11);
2176 r11 = _mm256_andnot_pd(dummy_mask,r11);
2178 /* EWALD ELECTROSTATICS */
2180 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2181 ewrt = _mm256_mul_pd(r11,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(qq11,rinv11),_mm256_sub_pd(rinvsq11,felec));
2192 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2194 /* Calculate temporary vectorial force */
2195 tx = _mm256_mul_pd(fscal,dx11);
2196 ty = _mm256_mul_pd(fscal,dy11);
2197 tz = _mm256_mul_pd(fscal,dz11);
2199 /* Update vectorial force */
2200 fix1 = _mm256_add_pd(fix1,tx);
2201 fiy1 = _mm256_add_pd(fiy1,ty);
2202 fiz1 = _mm256_add_pd(fiz1,tz);
2204 fjx1 = _mm256_add_pd(fjx1,tx);
2205 fjy1 = _mm256_add_pd(fjy1,ty);
2206 fjz1 = _mm256_add_pd(fjz1,tz);
2208 /**************************
2209 * CALCULATE INTERACTIONS *
2210 **************************/
2212 r12 = _mm256_mul_pd(rsq12,rinv12);
2213 r12 = _mm256_andnot_pd(dummy_mask,r12);
2215 /* EWALD ELECTROSTATICS */
2217 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2218 ewrt = _mm256_mul_pd(r12,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(qq12,rinv12),_mm256_sub_pd(rinvsq12,felec));
2229 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2231 /* Calculate temporary vectorial force */
2232 tx = _mm256_mul_pd(fscal,dx12);
2233 ty = _mm256_mul_pd(fscal,dy12);
2234 tz = _mm256_mul_pd(fscal,dz12);
2236 /* Update vectorial force */
2237 fix1 = _mm256_add_pd(fix1,tx);
2238 fiy1 = _mm256_add_pd(fiy1,ty);
2239 fiz1 = _mm256_add_pd(fiz1,tz);
2241 fjx2 = _mm256_add_pd(fjx2,tx);
2242 fjy2 = _mm256_add_pd(fjy2,ty);
2243 fjz2 = _mm256_add_pd(fjz2,tz);
2245 /**************************
2246 * CALCULATE INTERACTIONS *
2247 **************************/
2249 r20 = _mm256_mul_pd(rsq20,rinv20);
2250 r20 = _mm256_andnot_pd(dummy_mask,r20);
2252 /* EWALD ELECTROSTATICS */
2254 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2255 ewrt = _mm256_mul_pd(r20,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(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
2266 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2268 /* Calculate temporary vectorial force */
2269 tx = _mm256_mul_pd(fscal,dx20);
2270 ty = _mm256_mul_pd(fscal,dy20);
2271 tz = _mm256_mul_pd(fscal,dz20);
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 fjx0 = _mm256_add_pd(fjx0,tx);
2279 fjy0 = _mm256_add_pd(fjy0,ty);
2280 fjz0 = _mm256_add_pd(fjz0,tz);
2282 /**************************
2283 * CALCULATE INTERACTIONS *
2284 **************************/
2286 r21 = _mm256_mul_pd(rsq21,rinv21);
2287 r21 = _mm256_andnot_pd(dummy_mask,r21);
2289 /* EWALD ELECTROSTATICS */
2291 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2292 ewrt = _mm256_mul_pd(r21,ewtabscale);
2293 ewitab = _mm256_cvttpd_epi32(ewrt);
2294 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2295 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2296 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2298 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2299 felec = _mm256_mul_pd(_mm256_mul_pd(qq21,rinv21),_mm256_sub_pd(rinvsq21,felec));
2303 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2305 /* Calculate temporary vectorial force */
2306 tx = _mm256_mul_pd(fscal,dx21);
2307 ty = _mm256_mul_pd(fscal,dy21);
2308 tz = _mm256_mul_pd(fscal,dz21);
2310 /* Update vectorial force */
2311 fix2 = _mm256_add_pd(fix2,tx);
2312 fiy2 = _mm256_add_pd(fiy2,ty);
2313 fiz2 = _mm256_add_pd(fiz2,tz);
2315 fjx1 = _mm256_add_pd(fjx1,tx);
2316 fjy1 = _mm256_add_pd(fjy1,ty);
2317 fjz1 = _mm256_add_pd(fjz1,tz);
2319 /**************************
2320 * CALCULATE INTERACTIONS *
2321 **************************/
2323 r22 = _mm256_mul_pd(rsq22,rinv22);
2324 r22 = _mm256_andnot_pd(dummy_mask,r22);
2326 /* EWALD ELECTROSTATICS */
2328 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2329 ewrt = _mm256_mul_pd(r22,ewtabscale);
2330 ewitab = _mm256_cvttpd_epi32(ewrt);
2331 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2332 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2333 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2335 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2336 felec = _mm256_mul_pd(_mm256_mul_pd(qq22,rinv22),_mm256_sub_pd(rinvsq22,felec));
2340 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2342 /* Calculate temporary vectorial force */
2343 tx = _mm256_mul_pd(fscal,dx22);
2344 ty = _mm256_mul_pd(fscal,dy22);
2345 tz = _mm256_mul_pd(fscal,dz22);
2347 /* Update vectorial force */
2348 fix2 = _mm256_add_pd(fix2,tx);
2349 fiy2 = _mm256_add_pd(fiy2,ty);
2350 fiz2 = _mm256_add_pd(fiz2,tz);
2352 fjx2 = _mm256_add_pd(fjx2,tx);
2353 fjy2 = _mm256_add_pd(fjy2,ty);
2354 fjz2 = _mm256_add_pd(fjz2,tz);
2356 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2357 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2358 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2359 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2361 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
2362 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2364 /* Inner loop uses 356 flops */
2367 /* End of innermost loop */
2369 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2370 f+i_coord_offset,fshift+i_shift_offset);
2372 /* Increment number of inner iterations */
2373 inneriter += j_index_end - j_index_start;
2375 /* Outer loop uses 18 flops */
2378 /* Increment number of outer iterations */
2381 /* Update outer/inner flops */
2383 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*356);