2 * Note: this file was generated by the Gromacs avx_256_double kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_avx_256_double.h"
34 #include "kernelutil_x86_avx_256_double.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4W4_VF_avx_256_double
38 * Electrostatics interaction: Ewald
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEw_VdwCSTab_GeomW4W4_VF_avx_256_double
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB,jnrC,jnrD;
61 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
62 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
63 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
64 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
66 real *shiftvec,*fshift,*x,*f;
67 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
69 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
70 real * vdwioffsetptr0;
71 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
72 real * vdwioffsetptr1;
73 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 real * vdwioffsetptr2;
75 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
76 real * vdwioffsetptr3;
77 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
78 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
79 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
80 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
81 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
82 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
83 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
84 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
85 __m256d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
86 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
87 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
88 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
89 __m256d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
90 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
91 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
92 __m256d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
93 __m256d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
94 __m256d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
95 __m256d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
96 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
99 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
102 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
103 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
105 __m128i ifour = _mm_set1_epi32(4);
106 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
109 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
110 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
112 __m256d dummy_mask,cutoff_mask;
113 __m128 tmpmask0,tmpmask1;
114 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
115 __m256d one = _mm256_set1_pd(1.0);
116 __m256d two = _mm256_set1_pd(2.0);
122 jindex = nlist->jindex;
124 shiftidx = nlist->shift;
126 shiftvec = fr->shift_vec[0];
127 fshift = fr->fshift[0];
128 facel = _mm256_set1_pd(fr->epsfac);
129 charge = mdatoms->chargeA;
130 nvdwtype = fr->ntype;
132 vdwtype = mdatoms->typeA;
134 vftab = kernel_data->table_vdw->data;
135 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
137 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
138 beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
139 beta2 = _mm256_mul_pd(beta,beta);
140 beta3 = _mm256_mul_pd(beta,beta2);
142 ewtab = fr->ic->tabq_coul_FDV0;
143 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
144 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
146 /* Setup water-specific parameters */
147 inr = nlist->iinr[0];
148 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
149 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
150 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
151 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
153 jq1 = _mm256_set1_pd(charge[inr+1]);
154 jq2 = _mm256_set1_pd(charge[inr+2]);
155 jq3 = _mm256_set1_pd(charge[inr+3]);
156 vdwjidx0A = 2*vdwtype[inr+0];
157 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
158 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
159 qq11 = _mm256_mul_pd(iq1,jq1);
160 qq12 = _mm256_mul_pd(iq1,jq2);
161 qq13 = _mm256_mul_pd(iq1,jq3);
162 qq21 = _mm256_mul_pd(iq2,jq1);
163 qq22 = _mm256_mul_pd(iq2,jq2);
164 qq23 = _mm256_mul_pd(iq2,jq3);
165 qq31 = _mm256_mul_pd(iq3,jq1);
166 qq32 = _mm256_mul_pd(iq3,jq2);
167 qq33 = _mm256_mul_pd(iq3,jq3);
169 /* Avoid stupid compiler warnings */
170 jnrA = jnrB = jnrC = jnrD = 0;
179 for(iidx=0;iidx<4*DIM;iidx++)
184 /* Start outer loop over neighborlists */
185 for(iidx=0; iidx<nri; iidx++)
187 /* Load shift vector for this list */
188 i_shift_offset = DIM*shiftidx[iidx];
190 /* Load limits for loop over neighbors */
191 j_index_start = jindex[iidx];
192 j_index_end = jindex[iidx+1];
194 /* Get outer coordinate index */
196 i_coord_offset = DIM*inr;
198 /* Load i particle coords and add shift vector */
199 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
200 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
202 fix0 = _mm256_setzero_pd();
203 fiy0 = _mm256_setzero_pd();
204 fiz0 = _mm256_setzero_pd();
205 fix1 = _mm256_setzero_pd();
206 fiy1 = _mm256_setzero_pd();
207 fiz1 = _mm256_setzero_pd();
208 fix2 = _mm256_setzero_pd();
209 fiy2 = _mm256_setzero_pd();
210 fiz2 = _mm256_setzero_pd();
211 fix3 = _mm256_setzero_pd();
212 fiy3 = _mm256_setzero_pd();
213 fiz3 = _mm256_setzero_pd();
215 /* Reset potential sums */
216 velecsum = _mm256_setzero_pd();
217 vvdwsum = _mm256_setzero_pd();
219 /* Start inner kernel loop */
220 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
223 /* Get j neighbor index, and coordinate index */
228 j_coord_offsetA = DIM*jnrA;
229 j_coord_offsetB = DIM*jnrB;
230 j_coord_offsetC = DIM*jnrC;
231 j_coord_offsetD = DIM*jnrD;
233 /* load j atom coordinates */
234 gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
235 x+j_coord_offsetC,x+j_coord_offsetD,
236 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
237 &jy2,&jz2,&jx3,&jy3,&jz3);
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 dx11 = _mm256_sub_pd(ix1,jx1);
244 dy11 = _mm256_sub_pd(iy1,jy1);
245 dz11 = _mm256_sub_pd(iz1,jz1);
246 dx12 = _mm256_sub_pd(ix1,jx2);
247 dy12 = _mm256_sub_pd(iy1,jy2);
248 dz12 = _mm256_sub_pd(iz1,jz2);
249 dx13 = _mm256_sub_pd(ix1,jx3);
250 dy13 = _mm256_sub_pd(iy1,jy3);
251 dz13 = _mm256_sub_pd(iz1,jz3);
252 dx21 = _mm256_sub_pd(ix2,jx1);
253 dy21 = _mm256_sub_pd(iy2,jy1);
254 dz21 = _mm256_sub_pd(iz2,jz1);
255 dx22 = _mm256_sub_pd(ix2,jx2);
256 dy22 = _mm256_sub_pd(iy2,jy2);
257 dz22 = _mm256_sub_pd(iz2,jz2);
258 dx23 = _mm256_sub_pd(ix2,jx3);
259 dy23 = _mm256_sub_pd(iy2,jy3);
260 dz23 = _mm256_sub_pd(iz2,jz3);
261 dx31 = _mm256_sub_pd(ix3,jx1);
262 dy31 = _mm256_sub_pd(iy3,jy1);
263 dz31 = _mm256_sub_pd(iz3,jz1);
264 dx32 = _mm256_sub_pd(ix3,jx2);
265 dy32 = _mm256_sub_pd(iy3,jy2);
266 dz32 = _mm256_sub_pd(iz3,jz2);
267 dx33 = _mm256_sub_pd(ix3,jx3);
268 dy33 = _mm256_sub_pd(iy3,jy3);
269 dz33 = _mm256_sub_pd(iz3,jz3);
271 /* Calculate squared distance and things based on it */
272 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
273 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
274 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
275 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
276 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
277 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
278 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
279 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
280 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
281 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
283 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
284 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
285 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
286 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
287 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
288 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
289 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
290 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
291 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
292 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
294 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
295 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
296 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
297 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
298 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
299 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
300 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
301 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
302 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
304 fjx0 = _mm256_setzero_pd();
305 fjy0 = _mm256_setzero_pd();
306 fjz0 = _mm256_setzero_pd();
307 fjx1 = _mm256_setzero_pd();
308 fjy1 = _mm256_setzero_pd();
309 fjz1 = _mm256_setzero_pd();
310 fjx2 = _mm256_setzero_pd();
311 fjy2 = _mm256_setzero_pd();
312 fjz2 = _mm256_setzero_pd();
313 fjx3 = _mm256_setzero_pd();
314 fjy3 = _mm256_setzero_pd();
315 fjz3 = _mm256_setzero_pd();
317 /**************************
318 * CALCULATE INTERACTIONS *
319 **************************/
321 r00 = _mm256_mul_pd(rsq00,rinv00);
323 /* Calculate table index by multiplying r with table scale and truncate to integer */
324 rt = _mm256_mul_pd(r00,vftabscale);
325 vfitab = _mm256_cvttpd_epi32(rt);
326 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
327 vfitab = _mm_slli_epi32(vfitab,3);
329 /* CUBIC SPLINE TABLE DISPERSION */
330 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
331 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
332 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
333 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
334 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
335 Heps = _mm256_mul_pd(vfeps,H);
336 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
337 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
338 vvdw6 = _mm256_mul_pd(c6_00,VV);
339 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
340 fvdw6 = _mm256_mul_pd(c6_00,FF);
342 /* CUBIC SPLINE TABLE REPULSION */
343 vfitab = _mm_add_epi32(vfitab,ifour);
344 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
345 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
346 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
347 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
348 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
349 Heps = _mm256_mul_pd(vfeps,H);
350 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
351 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
352 vvdw12 = _mm256_mul_pd(c12_00,VV);
353 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
354 fvdw12 = _mm256_mul_pd(c12_00,FF);
355 vvdw = _mm256_add_pd(vvdw12,vvdw6);
356 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
358 /* Update potential sum for this i atom from the interaction with this j atom. */
359 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
363 /* Calculate temporary vectorial force */
364 tx = _mm256_mul_pd(fscal,dx00);
365 ty = _mm256_mul_pd(fscal,dy00);
366 tz = _mm256_mul_pd(fscal,dz00);
368 /* Update vectorial force */
369 fix0 = _mm256_add_pd(fix0,tx);
370 fiy0 = _mm256_add_pd(fiy0,ty);
371 fiz0 = _mm256_add_pd(fiz0,tz);
373 fjx0 = _mm256_add_pd(fjx0,tx);
374 fjy0 = _mm256_add_pd(fjy0,ty);
375 fjz0 = _mm256_add_pd(fjz0,tz);
377 /**************************
378 * CALCULATE INTERACTIONS *
379 **************************/
381 r11 = _mm256_mul_pd(rsq11,rinv11);
383 /* EWALD ELECTROSTATICS */
385 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
386 ewrt = _mm256_mul_pd(r11,ewtabscale);
387 ewitab = _mm256_cvttpd_epi32(ewrt);
388 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
389 ewitab = _mm_slli_epi32(ewitab,2);
390 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
391 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
392 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
393 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
394 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
395 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
396 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
397 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(rinv11,velec));
398 felec = _mm256_mul_pd(_mm256_mul_pd(qq11,rinv11),_mm256_sub_pd(rinvsq11,felec));
400 /* Update potential sum for this i atom from the interaction with this j atom. */
401 velecsum = _mm256_add_pd(velecsum,velec);
405 /* Calculate temporary vectorial force */
406 tx = _mm256_mul_pd(fscal,dx11);
407 ty = _mm256_mul_pd(fscal,dy11);
408 tz = _mm256_mul_pd(fscal,dz11);
410 /* Update vectorial force */
411 fix1 = _mm256_add_pd(fix1,tx);
412 fiy1 = _mm256_add_pd(fiy1,ty);
413 fiz1 = _mm256_add_pd(fiz1,tz);
415 fjx1 = _mm256_add_pd(fjx1,tx);
416 fjy1 = _mm256_add_pd(fjy1,ty);
417 fjz1 = _mm256_add_pd(fjz1,tz);
419 /**************************
420 * CALCULATE INTERACTIONS *
421 **************************/
423 r12 = _mm256_mul_pd(rsq12,rinv12);
425 /* EWALD ELECTROSTATICS */
427 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
428 ewrt = _mm256_mul_pd(r12,ewtabscale);
429 ewitab = _mm256_cvttpd_epi32(ewrt);
430 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
431 ewitab = _mm_slli_epi32(ewitab,2);
432 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
433 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
434 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
435 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
436 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
437 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
438 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
439 velec = _mm256_mul_pd(qq12,_mm256_sub_pd(rinv12,velec));
440 felec = _mm256_mul_pd(_mm256_mul_pd(qq12,rinv12),_mm256_sub_pd(rinvsq12,felec));
442 /* Update potential sum for this i atom from the interaction with this j atom. */
443 velecsum = _mm256_add_pd(velecsum,velec);
447 /* Calculate temporary vectorial force */
448 tx = _mm256_mul_pd(fscal,dx12);
449 ty = _mm256_mul_pd(fscal,dy12);
450 tz = _mm256_mul_pd(fscal,dz12);
452 /* Update vectorial force */
453 fix1 = _mm256_add_pd(fix1,tx);
454 fiy1 = _mm256_add_pd(fiy1,ty);
455 fiz1 = _mm256_add_pd(fiz1,tz);
457 fjx2 = _mm256_add_pd(fjx2,tx);
458 fjy2 = _mm256_add_pd(fjy2,ty);
459 fjz2 = _mm256_add_pd(fjz2,tz);
461 /**************************
462 * CALCULATE INTERACTIONS *
463 **************************/
465 r13 = _mm256_mul_pd(rsq13,rinv13);
467 /* EWALD ELECTROSTATICS */
469 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
470 ewrt = _mm256_mul_pd(r13,ewtabscale);
471 ewitab = _mm256_cvttpd_epi32(ewrt);
472 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
473 ewitab = _mm_slli_epi32(ewitab,2);
474 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
475 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
476 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
477 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
478 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
479 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
480 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
481 velec = _mm256_mul_pd(qq13,_mm256_sub_pd(rinv13,velec));
482 felec = _mm256_mul_pd(_mm256_mul_pd(qq13,rinv13),_mm256_sub_pd(rinvsq13,felec));
484 /* Update potential sum for this i atom from the interaction with this j atom. */
485 velecsum = _mm256_add_pd(velecsum,velec);
489 /* Calculate temporary vectorial force */
490 tx = _mm256_mul_pd(fscal,dx13);
491 ty = _mm256_mul_pd(fscal,dy13);
492 tz = _mm256_mul_pd(fscal,dz13);
494 /* Update vectorial force */
495 fix1 = _mm256_add_pd(fix1,tx);
496 fiy1 = _mm256_add_pd(fiy1,ty);
497 fiz1 = _mm256_add_pd(fiz1,tz);
499 fjx3 = _mm256_add_pd(fjx3,tx);
500 fjy3 = _mm256_add_pd(fjy3,ty);
501 fjz3 = _mm256_add_pd(fjz3,tz);
503 /**************************
504 * CALCULATE INTERACTIONS *
505 **************************/
507 r21 = _mm256_mul_pd(rsq21,rinv21);
509 /* EWALD ELECTROSTATICS */
511 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
512 ewrt = _mm256_mul_pd(r21,ewtabscale);
513 ewitab = _mm256_cvttpd_epi32(ewrt);
514 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
515 ewitab = _mm_slli_epi32(ewitab,2);
516 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
517 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
518 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
519 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
520 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
521 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
522 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
523 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(rinv21,velec));
524 felec = _mm256_mul_pd(_mm256_mul_pd(qq21,rinv21),_mm256_sub_pd(rinvsq21,felec));
526 /* Update potential sum for this i atom from the interaction with this j atom. */
527 velecsum = _mm256_add_pd(velecsum,velec);
531 /* Calculate temporary vectorial force */
532 tx = _mm256_mul_pd(fscal,dx21);
533 ty = _mm256_mul_pd(fscal,dy21);
534 tz = _mm256_mul_pd(fscal,dz21);
536 /* Update vectorial force */
537 fix2 = _mm256_add_pd(fix2,tx);
538 fiy2 = _mm256_add_pd(fiy2,ty);
539 fiz2 = _mm256_add_pd(fiz2,tz);
541 fjx1 = _mm256_add_pd(fjx1,tx);
542 fjy1 = _mm256_add_pd(fjy1,ty);
543 fjz1 = _mm256_add_pd(fjz1,tz);
545 /**************************
546 * CALCULATE INTERACTIONS *
547 **************************/
549 r22 = _mm256_mul_pd(rsq22,rinv22);
551 /* EWALD ELECTROSTATICS */
553 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
554 ewrt = _mm256_mul_pd(r22,ewtabscale);
555 ewitab = _mm256_cvttpd_epi32(ewrt);
556 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
557 ewitab = _mm_slli_epi32(ewitab,2);
558 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
559 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
560 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
561 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
562 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
563 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
564 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
565 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(rinv22,velec));
566 felec = _mm256_mul_pd(_mm256_mul_pd(qq22,rinv22),_mm256_sub_pd(rinvsq22,felec));
568 /* Update potential sum for this i atom from the interaction with this j atom. */
569 velecsum = _mm256_add_pd(velecsum,velec);
573 /* Calculate temporary vectorial force */
574 tx = _mm256_mul_pd(fscal,dx22);
575 ty = _mm256_mul_pd(fscal,dy22);
576 tz = _mm256_mul_pd(fscal,dz22);
578 /* Update vectorial force */
579 fix2 = _mm256_add_pd(fix2,tx);
580 fiy2 = _mm256_add_pd(fiy2,ty);
581 fiz2 = _mm256_add_pd(fiz2,tz);
583 fjx2 = _mm256_add_pd(fjx2,tx);
584 fjy2 = _mm256_add_pd(fjy2,ty);
585 fjz2 = _mm256_add_pd(fjz2,tz);
587 /**************************
588 * CALCULATE INTERACTIONS *
589 **************************/
591 r23 = _mm256_mul_pd(rsq23,rinv23);
593 /* EWALD ELECTROSTATICS */
595 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
596 ewrt = _mm256_mul_pd(r23,ewtabscale);
597 ewitab = _mm256_cvttpd_epi32(ewrt);
598 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
599 ewitab = _mm_slli_epi32(ewitab,2);
600 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
601 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
602 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
603 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
604 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
605 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
606 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
607 velec = _mm256_mul_pd(qq23,_mm256_sub_pd(rinv23,velec));
608 felec = _mm256_mul_pd(_mm256_mul_pd(qq23,rinv23),_mm256_sub_pd(rinvsq23,felec));
610 /* Update potential sum for this i atom from the interaction with this j atom. */
611 velecsum = _mm256_add_pd(velecsum,velec);
615 /* Calculate temporary vectorial force */
616 tx = _mm256_mul_pd(fscal,dx23);
617 ty = _mm256_mul_pd(fscal,dy23);
618 tz = _mm256_mul_pd(fscal,dz23);
620 /* Update vectorial force */
621 fix2 = _mm256_add_pd(fix2,tx);
622 fiy2 = _mm256_add_pd(fiy2,ty);
623 fiz2 = _mm256_add_pd(fiz2,tz);
625 fjx3 = _mm256_add_pd(fjx3,tx);
626 fjy3 = _mm256_add_pd(fjy3,ty);
627 fjz3 = _mm256_add_pd(fjz3,tz);
629 /**************************
630 * CALCULATE INTERACTIONS *
631 **************************/
633 r31 = _mm256_mul_pd(rsq31,rinv31);
635 /* EWALD ELECTROSTATICS */
637 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
638 ewrt = _mm256_mul_pd(r31,ewtabscale);
639 ewitab = _mm256_cvttpd_epi32(ewrt);
640 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
641 ewitab = _mm_slli_epi32(ewitab,2);
642 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
643 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
644 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
645 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
646 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
647 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
648 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
649 velec = _mm256_mul_pd(qq31,_mm256_sub_pd(rinv31,velec));
650 felec = _mm256_mul_pd(_mm256_mul_pd(qq31,rinv31),_mm256_sub_pd(rinvsq31,felec));
652 /* Update potential sum for this i atom from the interaction with this j atom. */
653 velecsum = _mm256_add_pd(velecsum,velec);
657 /* Calculate temporary vectorial force */
658 tx = _mm256_mul_pd(fscal,dx31);
659 ty = _mm256_mul_pd(fscal,dy31);
660 tz = _mm256_mul_pd(fscal,dz31);
662 /* Update vectorial force */
663 fix3 = _mm256_add_pd(fix3,tx);
664 fiy3 = _mm256_add_pd(fiy3,ty);
665 fiz3 = _mm256_add_pd(fiz3,tz);
667 fjx1 = _mm256_add_pd(fjx1,tx);
668 fjy1 = _mm256_add_pd(fjy1,ty);
669 fjz1 = _mm256_add_pd(fjz1,tz);
671 /**************************
672 * CALCULATE INTERACTIONS *
673 **************************/
675 r32 = _mm256_mul_pd(rsq32,rinv32);
677 /* EWALD ELECTROSTATICS */
679 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
680 ewrt = _mm256_mul_pd(r32,ewtabscale);
681 ewitab = _mm256_cvttpd_epi32(ewrt);
682 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
683 ewitab = _mm_slli_epi32(ewitab,2);
684 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
685 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
686 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
687 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
688 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
689 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
690 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
691 velec = _mm256_mul_pd(qq32,_mm256_sub_pd(rinv32,velec));
692 felec = _mm256_mul_pd(_mm256_mul_pd(qq32,rinv32),_mm256_sub_pd(rinvsq32,felec));
694 /* Update potential sum for this i atom from the interaction with this j atom. */
695 velecsum = _mm256_add_pd(velecsum,velec);
699 /* Calculate temporary vectorial force */
700 tx = _mm256_mul_pd(fscal,dx32);
701 ty = _mm256_mul_pd(fscal,dy32);
702 tz = _mm256_mul_pd(fscal,dz32);
704 /* Update vectorial force */
705 fix3 = _mm256_add_pd(fix3,tx);
706 fiy3 = _mm256_add_pd(fiy3,ty);
707 fiz3 = _mm256_add_pd(fiz3,tz);
709 fjx2 = _mm256_add_pd(fjx2,tx);
710 fjy2 = _mm256_add_pd(fjy2,ty);
711 fjz2 = _mm256_add_pd(fjz2,tz);
713 /**************************
714 * CALCULATE INTERACTIONS *
715 **************************/
717 r33 = _mm256_mul_pd(rsq33,rinv33);
719 /* EWALD ELECTROSTATICS */
721 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
722 ewrt = _mm256_mul_pd(r33,ewtabscale);
723 ewitab = _mm256_cvttpd_epi32(ewrt);
724 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
725 ewitab = _mm_slli_epi32(ewitab,2);
726 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
727 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
728 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
729 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
730 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
731 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
732 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
733 velec = _mm256_mul_pd(qq33,_mm256_sub_pd(rinv33,velec));
734 felec = _mm256_mul_pd(_mm256_mul_pd(qq33,rinv33),_mm256_sub_pd(rinvsq33,felec));
736 /* Update potential sum for this i atom from the interaction with this j atom. */
737 velecsum = _mm256_add_pd(velecsum,velec);
741 /* Calculate temporary vectorial force */
742 tx = _mm256_mul_pd(fscal,dx33);
743 ty = _mm256_mul_pd(fscal,dy33);
744 tz = _mm256_mul_pd(fscal,dz33);
746 /* Update vectorial force */
747 fix3 = _mm256_add_pd(fix3,tx);
748 fiy3 = _mm256_add_pd(fiy3,ty);
749 fiz3 = _mm256_add_pd(fiz3,tz);
751 fjx3 = _mm256_add_pd(fjx3,tx);
752 fjy3 = _mm256_add_pd(fjy3,ty);
753 fjz3 = _mm256_add_pd(fjz3,tz);
755 fjptrA = f+j_coord_offsetA;
756 fjptrB = f+j_coord_offsetB;
757 fjptrC = f+j_coord_offsetC;
758 fjptrD = f+j_coord_offsetD;
760 gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
761 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
762 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
764 /* Inner loop uses 428 flops */
770 /* Get j neighbor index, and coordinate index */
771 jnrlistA = jjnr[jidx];
772 jnrlistB = jjnr[jidx+1];
773 jnrlistC = jjnr[jidx+2];
774 jnrlistD = jjnr[jidx+3];
775 /* Sign of each element will be negative for non-real atoms.
776 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
777 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
779 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
781 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
782 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
783 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
785 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
786 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
787 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
788 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
789 j_coord_offsetA = DIM*jnrA;
790 j_coord_offsetB = DIM*jnrB;
791 j_coord_offsetC = DIM*jnrC;
792 j_coord_offsetD = DIM*jnrD;
794 /* load j atom coordinates */
795 gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
796 x+j_coord_offsetC,x+j_coord_offsetD,
797 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
798 &jy2,&jz2,&jx3,&jy3,&jz3);
800 /* Calculate displacement vector */
801 dx00 = _mm256_sub_pd(ix0,jx0);
802 dy00 = _mm256_sub_pd(iy0,jy0);
803 dz00 = _mm256_sub_pd(iz0,jz0);
804 dx11 = _mm256_sub_pd(ix1,jx1);
805 dy11 = _mm256_sub_pd(iy1,jy1);
806 dz11 = _mm256_sub_pd(iz1,jz1);
807 dx12 = _mm256_sub_pd(ix1,jx2);
808 dy12 = _mm256_sub_pd(iy1,jy2);
809 dz12 = _mm256_sub_pd(iz1,jz2);
810 dx13 = _mm256_sub_pd(ix1,jx3);
811 dy13 = _mm256_sub_pd(iy1,jy3);
812 dz13 = _mm256_sub_pd(iz1,jz3);
813 dx21 = _mm256_sub_pd(ix2,jx1);
814 dy21 = _mm256_sub_pd(iy2,jy1);
815 dz21 = _mm256_sub_pd(iz2,jz1);
816 dx22 = _mm256_sub_pd(ix2,jx2);
817 dy22 = _mm256_sub_pd(iy2,jy2);
818 dz22 = _mm256_sub_pd(iz2,jz2);
819 dx23 = _mm256_sub_pd(ix2,jx3);
820 dy23 = _mm256_sub_pd(iy2,jy3);
821 dz23 = _mm256_sub_pd(iz2,jz3);
822 dx31 = _mm256_sub_pd(ix3,jx1);
823 dy31 = _mm256_sub_pd(iy3,jy1);
824 dz31 = _mm256_sub_pd(iz3,jz1);
825 dx32 = _mm256_sub_pd(ix3,jx2);
826 dy32 = _mm256_sub_pd(iy3,jy2);
827 dz32 = _mm256_sub_pd(iz3,jz2);
828 dx33 = _mm256_sub_pd(ix3,jx3);
829 dy33 = _mm256_sub_pd(iy3,jy3);
830 dz33 = _mm256_sub_pd(iz3,jz3);
832 /* Calculate squared distance and things based on it */
833 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
834 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
835 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
836 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
837 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
838 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
839 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
840 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
841 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
842 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
844 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
845 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
846 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
847 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
848 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
849 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
850 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
851 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
852 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
853 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
855 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
856 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
857 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
858 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
859 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
860 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
861 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
862 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
863 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
865 fjx0 = _mm256_setzero_pd();
866 fjy0 = _mm256_setzero_pd();
867 fjz0 = _mm256_setzero_pd();
868 fjx1 = _mm256_setzero_pd();
869 fjy1 = _mm256_setzero_pd();
870 fjz1 = _mm256_setzero_pd();
871 fjx2 = _mm256_setzero_pd();
872 fjy2 = _mm256_setzero_pd();
873 fjz2 = _mm256_setzero_pd();
874 fjx3 = _mm256_setzero_pd();
875 fjy3 = _mm256_setzero_pd();
876 fjz3 = _mm256_setzero_pd();
878 /**************************
879 * CALCULATE INTERACTIONS *
880 **************************/
882 r00 = _mm256_mul_pd(rsq00,rinv00);
883 r00 = _mm256_andnot_pd(dummy_mask,r00);
885 /* Calculate table index by multiplying r with table scale and truncate to integer */
886 rt = _mm256_mul_pd(r00,vftabscale);
887 vfitab = _mm256_cvttpd_epi32(rt);
888 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
889 vfitab = _mm_slli_epi32(vfitab,3);
891 /* CUBIC SPLINE TABLE DISPERSION */
892 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
893 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
894 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
895 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
896 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
897 Heps = _mm256_mul_pd(vfeps,H);
898 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
899 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
900 vvdw6 = _mm256_mul_pd(c6_00,VV);
901 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
902 fvdw6 = _mm256_mul_pd(c6_00,FF);
904 /* CUBIC SPLINE TABLE REPULSION */
905 vfitab = _mm_add_epi32(vfitab,ifour);
906 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
907 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
908 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
909 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
910 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
911 Heps = _mm256_mul_pd(vfeps,H);
912 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
913 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
914 vvdw12 = _mm256_mul_pd(c12_00,VV);
915 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
916 fvdw12 = _mm256_mul_pd(c12_00,FF);
917 vvdw = _mm256_add_pd(vvdw12,vvdw6);
918 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
920 /* Update potential sum for this i atom from the interaction with this j atom. */
921 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
922 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
926 fscal = _mm256_andnot_pd(dummy_mask,fscal);
928 /* Calculate temporary vectorial force */
929 tx = _mm256_mul_pd(fscal,dx00);
930 ty = _mm256_mul_pd(fscal,dy00);
931 tz = _mm256_mul_pd(fscal,dz00);
933 /* Update vectorial force */
934 fix0 = _mm256_add_pd(fix0,tx);
935 fiy0 = _mm256_add_pd(fiy0,ty);
936 fiz0 = _mm256_add_pd(fiz0,tz);
938 fjx0 = _mm256_add_pd(fjx0,tx);
939 fjy0 = _mm256_add_pd(fjy0,ty);
940 fjz0 = _mm256_add_pd(fjz0,tz);
942 /**************************
943 * CALCULATE INTERACTIONS *
944 **************************/
946 r11 = _mm256_mul_pd(rsq11,rinv11);
947 r11 = _mm256_andnot_pd(dummy_mask,r11);
949 /* EWALD ELECTROSTATICS */
951 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
952 ewrt = _mm256_mul_pd(r11,ewtabscale);
953 ewitab = _mm256_cvttpd_epi32(ewrt);
954 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
955 ewitab = _mm_slli_epi32(ewitab,2);
956 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
957 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
958 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
959 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
960 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
961 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
962 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
963 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(rinv11,velec));
964 felec = _mm256_mul_pd(_mm256_mul_pd(qq11,rinv11),_mm256_sub_pd(rinvsq11,felec));
966 /* Update potential sum for this i atom from the interaction with this j atom. */
967 velec = _mm256_andnot_pd(dummy_mask,velec);
968 velecsum = _mm256_add_pd(velecsum,velec);
972 fscal = _mm256_andnot_pd(dummy_mask,fscal);
974 /* Calculate temporary vectorial force */
975 tx = _mm256_mul_pd(fscal,dx11);
976 ty = _mm256_mul_pd(fscal,dy11);
977 tz = _mm256_mul_pd(fscal,dz11);
979 /* Update vectorial force */
980 fix1 = _mm256_add_pd(fix1,tx);
981 fiy1 = _mm256_add_pd(fiy1,ty);
982 fiz1 = _mm256_add_pd(fiz1,tz);
984 fjx1 = _mm256_add_pd(fjx1,tx);
985 fjy1 = _mm256_add_pd(fjy1,ty);
986 fjz1 = _mm256_add_pd(fjz1,tz);
988 /**************************
989 * CALCULATE INTERACTIONS *
990 **************************/
992 r12 = _mm256_mul_pd(rsq12,rinv12);
993 r12 = _mm256_andnot_pd(dummy_mask,r12);
995 /* EWALD ELECTROSTATICS */
997 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
998 ewrt = _mm256_mul_pd(r12,ewtabscale);
999 ewitab = _mm256_cvttpd_epi32(ewrt);
1000 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1001 ewitab = _mm_slli_epi32(ewitab,2);
1002 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1003 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1004 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1005 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1006 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1007 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1008 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1009 velec = _mm256_mul_pd(qq12,_mm256_sub_pd(rinv12,velec));
1010 felec = _mm256_mul_pd(_mm256_mul_pd(qq12,rinv12),_mm256_sub_pd(rinvsq12,felec));
1012 /* Update potential sum for this i atom from the interaction with this j atom. */
1013 velec = _mm256_andnot_pd(dummy_mask,velec);
1014 velecsum = _mm256_add_pd(velecsum,velec);
1018 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1020 /* Calculate temporary vectorial force */
1021 tx = _mm256_mul_pd(fscal,dx12);
1022 ty = _mm256_mul_pd(fscal,dy12);
1023 tz = _mm256_mul_pd(fscal,dz12);
1025 /* Update vectorial force */
1026 fix1 = _mm256_add_pd(fix1,tx);
1027 fiy1 = _mm256_add_pd(fiy1,ty);
1028 fiz1 = _mm256_add_pd(fiz1,tz);
1030 fjx2 = _mm256_add_pd(fjx2,tx);
1031 fjy2 = _mm256_add_pd(fjy2,ty);
1032 fjz2 = _mm256_add_pd(fjz2,tz);
1034 /**************************
1035 * CALCULATE INTERACTIONS *
1036 **************************/
1038 r13 = _mm256_mul_pd(rsq13,rinv13);
1039 r13 = _mm256_andnot_pd(dummy_mask,r13);
1041 /* EWALD ELECTROSTATICS */
1043 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1044 ewrt = _mm256_mul_pd(r13,ewtabscale);
1045 ewitab = _mm256_cvttpd_epi32(ewrt);
1046 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1047 ewitab = _mm_slli_epi32(ewitab,2);
1048 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1049 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1050 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1051 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1052 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1053 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1054 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1055 velec = _mm256_mul_pd(qq13,_mm256_sub_pd(rinv13,velec));
1056 felec = _mm256_mul_pd(_mm256_mul_pd(qq13,rinv13),_mm256_sub_pd(rinvsq13,felec));
1058 /* Update potential sum for this i atom from the interaction with this j atom. */
1059 velec = _mm256_andnot_pd(dummy_mask,velec);
1060 velecsum = _mm256_add_pd(velecsum,velec);
1064 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1066 /* Calculate temporary vectorial force */
1067 tx = _mm256_mul_pd(fscal,dx13);
1068 ty = _mm256_mul_pd(fscal,dy13);
1069 tz = _mm256_mul_pd(fscal,dz13);
1071 /* Update vectorial force */
1072 fix1 = _mm256_add_pd(fix1,tx);
1073 fiy1 = _mm256_add_pd(fiy1,ty);
1074 fiz1 = _mm256_add_pd(fiz1,tz);
1076 fjx3 = _mm256_add_pd(fjx3,tx);
1077 fjy3 = _mm256_add_pd(fjy3,ty);
1078 fjz3 = _mm256_add_pd(fjz3,tz);
1080 /**************************
1081 * CALCULATE INTERACTIONS *
1082 **************************/
1084 r21 = _mm256_mul_pd(rsq21,rinv21);
1085 r21 = _mm256_andnot_pd(dummy_mask,r21);
1087 /* EWALD ELECTROSTATICS */
1089 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1090 ewrt = _mm256_mul_pd(r21,ewtabscale);
1091 ewitab = _mm256_cvttpd_epi32(ewrt);
1092 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1093 ewitab = _mm_slli_epi32(ewitab,2);
1094 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1095 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1096 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1097 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1098 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1099 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1100 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1101 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(rinv21,velec));
1102 felec = _mm256_mul_pd(_mm256_mul_pd(qq21,rinv21),_mm256_sub_pd(rinvsq21,felec));
1104 /* Update potential sum for this i atom from the interaction with this j atom. */
1105 velec = _mm256_andnot_pd(dummy_mask,velec);
1106 velecsum = _mm256_add_pd(velecsum,velec);
1110 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1112 /* Calculate temporary vectorial force */
1113 tx = _mm256_mul_pd(fscal,dx21);
1114 ty = _mm256_mul_pd(fscal,dy21);
1115 tz = _mm256_mul_pd(fscal,dz21);
1117 /* Update vectorial force */
1118 fix2 = _mm256_add_pd(fix2,tx);
1119 fiy2 = _mm256_add_pd(fiy2,ty);
1120 fiz2 = _mm256_add_pd(fiz2,tz);
1122 fjx1 = _mm256_add_pd(fjx1,tx);
1123 fjy1 = _mm256_add_pd(fjy1,ty);
1124 fjz1 = _mm256_add_pd(fjz1,tz);
1126 /**************************
1127 * CALCULATE INTERACTIONS *
1128 **************************/
1130 r22 = _mm256_mul_pd(rsq22,rinv22);
1131 r22 = _mm256_andnot_pd(dummy_mask,r22);
1133 /* EWALD ELECTROSTATICS */
1135 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1136 ewrt = _mm256_mul_pd(r22,ewtabscale);
1137 ewitab = _mm256_cvttpd_epi32(ewrt);
1138 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1139 ewitab = _mm_slli_epi32(ewitab,2);
1140 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1141 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1142 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1143 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1144 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1145 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1146 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1147 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(rinv22,velec));
1148 felec = _mm256_mul_pd(_mm256_mul_pd(qq22,rinv22),_mm256_sub_pd(rinvsq22,felec));
1150 /* Update potential sum for this i atom from the interaction with this j atom. */
1151 velec = _mm256_andnot_pd(dummy_mask,velec);
1152 velecsum = _mm256_add_pd(velecsum,velec);
1156 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1158 /* Calculate temporary vectorial force */
1159 tx = _mm256_mul_pd(fscal,dx22);
1160 ty = _mm256_mul_pd(fscal,dy22);
1161 tz = _mm256_mul_pd(fscal,dz22);
1163 /* Update vectorial force */
1164 fix2 = _mm256_add_pd(fix2,tx);
1165 fiy2 = _mm256_add_pd(fiy2,ty);
1166 fiz2 = _mm256_add_pd(fiz2,tz);
1168 fjx2 = _mm256_add_pd(fjx2,tx);
1169 fjy2 = _mm256_add_pd(fjy2,ty);
1170 fjz2 = _mm256_add_pd(fjz2,tz);
1172 /**************************
1173 * CALCULATE INTERACTIONS *
1174 **************************/
1176 r23 = _mm256_mul_pd(rsq23,rinv23);
1177 r23 = _mm256_andnot_pd(dummy_mask,r23);
1179 /* EWALD ELECTROSTATICS */
1181 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1182 ewrt = _mm256_mul_pd(r23,ewtabscale);
1183 ewitab = _mm256_cvttpd_epi32(ewrt);
1184 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1185 ewitab = _mm_slli_epi32(ewitab,2);
1186 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1187 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1188 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1189 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1190 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1191 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1192 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1193 velec = _mm256_mul_pd(qq23,_mm256_sub_pd(rinv23,velec));
1194 felec = _mm256_mul_pd(_mm256_mul_pd(qq23,rinv23),_mm256_sub_pd(rinvsq23,felec));
1196 /* Update potential sum for this i atom from the interaction with this j atom. */
1197 velec = _mm256_andnot_pd(dummy_mask,velec);
1198 velecsum = _mm256_add_pd(velecsum,velec);
1202 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1204 /* Calculate temporary vectorial force */
1205 tx = _mm256_mul_pd(fscal,dx23);
1206 ty = _mm256_mul_pd(fscal,dy23);
1207 tz = _mm256_mul_pd(fscal,dz23);
1209 /* Update vectorial force */
1210 fix2 = _mm256_add_pd(fix2,tx);
1211 fiy2 = _mm256_add_pd(fiy2,ty);
1212 fiz2 = _mm256_add_pd(fiz2,tz);
1214 fjx3 = _mm256_add_pd(fjx3,tx);
1215 fjy3 = _mm256_add_pd(fjy3,ty);
1216 fjz3 = _mm256_add_pd(fjz3,tz);
1218 /**************************
1219 * CALCULATE INTERACTIONS *
1220 **************************/
1222 r31 = _mm256_mul_pd(rsq31,rinv31);
1223 r31 = _mm256_andnot_pd(dummy_mask,r31);
1225 /* EWALD ELECTROSTATICS */
1227 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1228 ewrt = _mm256_mul_pd(r31,ewtabscale);
1229 ewitab = _mm256_cvttpd_epi32(ewrt);
1230 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1231 ewitab = _mm_slli_epi32(ewitab,2);
1232 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1233 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1234 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1235 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1236 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1237 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1238 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1239 velec = _mm256_mul_pd(qq31,_mm256_sub_pd(rinv31,velec));
1240 felec = _mm256_mul_pd(_mm256_mul_pd(qq31,rinv31),_mm256_sub_pd(rinvsq31,felec));
1242 /* Update potential sum for this i atom from the interaction with this j atom. */
1243 velec = _mm256_andnot_pd(dummy_mask,velec);
1244 velecsum = _mm256_add_pd(velecsum,velec);
1248 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1250 /* Calculate temporary vectorial force */
1251 tx = _mm256_mul_pd(fscal,dx31);
1252 ty = _mm256_mul_pd(fscal,dy31);
1253 tz = _mm256_mul_pd(fscal,dz31);
1255 /* Update vectorial force */
1256 fix3 = _mm256_add_pd(fix3,tx);
1257 fiy3 = _mm256_add_pd(fiy3,ty);
1258 fiz3 = _mm256_add_pd(fiz3,tz);
1260 fjx1 = _mm256_add_pd(fjx1,tx);
1261 fjy1 = _mm256_add_pd(fjy1,ty);
1262 fjz1 = _mm256_add_pd(fjz1,tz);
1264 /**************************
1265 * CALCULATE INTERACTIONS *
1266 **************************/
1268 r32 = _mm256_mul_pd(rsq32,rinv32);
1269 r32 = _mm256_andnot_pd(dummy_mask,r32);
1271 /* EWALD ELECTROSTATICS */
1273 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1274 ewrt = _mm256_mul_pd(r32,ewtabscale);
1275 ewitab = _mm256_cvttpd_epi32(ewrt);
1276 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1277 ewitab = _mm_slli_epi32(ewitab,2);
1278 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1279 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1280 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1281 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1282 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1283 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1284 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1285 velec = _mm256_mul_pd(qq32,_mm256_sub_pd(rinv32,velec));
1286 felec = _mm256_mul_pd(_mm256_mul_pd(qq32,rinv32),_mm256_sub_pd(rinvsq32,felec));
1288 /* Update potential sum for this i atom from the interaction with this j atom. */
1289 velec = _mm256_andnot_pd(dummy_mask,velec);
1290 velecsum = _mm256_add_pd(velecsum,velec);
1294 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1296 /* Calculate temporary vectorial force */
1297 tx = _mm256_mul_pd(fscal,dx32);
1298 ty = _mm256_mul_pd(fscal,dy32);
1299 tz = _mm256_mul_pd(fscal,dz32);
1301 /* Update vectorial force */
1302 fix3 = _mm256_add_pd(fix3,tx);
1303 fiy3 = _mm256_add_pd(fiy3,ty);
1304 fiz3 = _mm256_add_pd(fiz3,tz);
1306 fjx2 = _mm256_add_pd(fjx2,tx);
1307 fjy2 = _mm256_add_pd(fjy2,ty);
1308 fjz2 = _mm256_add_pd(fjz2,tz);
1310 /**************************
1311 * CALCULATE INTERACTIONS *
1312 **************************/
1314 r33 = _mm256_mul_pd(rsq33,rinv33);
1315 r33 = _mm256_andnot_pd(dummy_mask,r33);
1317 /* EWALD ELECTROSTATICS */
1319 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1320 ewrt = _mm256_mul_pd(r33,ewtabscale);
1321 ewitab = _mm256_cvttpd_epi32(ewrt);
1322 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1323 ewitab = _mm_slli_epi32(ewitab,2);
1324 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
1325 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
1326 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
1327 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
1328 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
1329 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
1330 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
1331 velec = _mm256_mul_pd(qq33,_mm256_sub_pd(rinv33,velec));
1332 felec = _mm256_mul_pd(_mm256_mul_pd(qq33,rinv33),_mm256_sub_pd(rinvsq33,felec));
1334 /* Update potential sum for this i atom from the interaction with this j atom. */
1335 velec = _mm256_andnot_pd(dummy_mask,velec);
1336 velecsum = _mm256_add_pd(velecsum,velec);
1340 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1342 /* Calculate temporary vectorial force */
1343 tx = _mm256_mul_pd(fscal,dx33);
1344 ty = _mm256_mul_pd(fscal,dy33);
1345 tz = _mm256_mul_pd(fscal,dz33);
1347 /* Update vectorial force */
1348 fix3 = _mm256_add_pd(fix3,tx);
1349 fiy3 = _mm256_add_pd(fiy3,ty);
1350 fiz3 = _mm256_add_pd(fiz3,tz);
1352 fjx3 = _mm256_add_pd(fjx3,tx);
1353 fjy3 = _mm256_add_pd(fjy3,ty);
1354 fjz3 = _mm256_add_pd(fjz3,tz);
1356 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1357 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1358 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1359 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1361 gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1362 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1363 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1365 /* Inner loop uses 438 flops */
1368 /* End of innermost loop */
1370 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1371 f+i_coord_offset,fshift+i_shift_offset);
1374 /* Update potential energies */
1375 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1376 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1378 /* Increment number of inner iterations */
1379 inneriter += j_index_end - j_index_start;
1381 /* Outer loop uses 26 flops */
1384 /* Increment number of outer iterations */
1387 /* Update outer/inner flops */
1389 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*438);
1392 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4W4_F_avx_256_double
1393 * Electrostatics interaction: Ewald
1394 * VdW interaction: CubicSplineTable
1395 * Geometry: Water4-Water4
1396 * Calculate force/pot: Force
1399 nb_kernel_ElecEw_VdwCSTab_GeomW4W4_F_avx_256_double
1400 (t_nblist * gmx_restrict nlist,
1401 rvec * gmx_restrict xx,
1402 rvec * gmx_restrict ff,
1403 t_forcerec * gmx_restrict fr,
1404 t_mdatoms * gmx_restrict mdatoms,
1405 nb_kernel_data_t * gmx_restrict kernel_data,
1406 t_nrnb * gmx_restrict nrnb)
1408 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1409 * just 0 for non-waters.
1410 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
1411 * jnr indices corresponding to data put in the four positions in the SIMD register.
1413 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1414 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1415 int jnrA,jnrB,jnrC,jnrD;
1416 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1417 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1418 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1419 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1420 real rcutoff_scalar;
1421 real *shiftvec,*fshift,*x,*f;
1422 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1423 real scratch[4*DIM];
1424 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1425 real * vdwioffsetptr0;
1426 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1427 real * vdwioffsetptr1;
1428 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1429 real * vdwioffsetptr2;
1430 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1431 real * vdwioffsetptr3;
1432 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1433 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1434 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1435 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1436 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1437 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1438 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1439 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1440 __m256d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1441 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1442 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1443 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1444 __m256d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1445 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1446 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1447 __m256d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1448 __m256d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1449 __m256d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1450 __m256d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1451 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
1454 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1457 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
1458 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
1460 __m128i ifour = _mm_set1_epi32(4);
1461 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1464 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1465 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1467 __m256d dummy_mask,cutoff_mask;
1468 __m128 tmpmask0,tmpmask1;
1469 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1470 __m256d one = _mm256_set1_pd(1.0);
1471 __m256d two = _mm256_set1_pd(2.0);
1477 jindex = nlist->jindex;
1479 shiftidx = nlist->shift;
1481 shiftvec = fr->shift_vec[0];
1482 fshift = fr->fshift[0];
1483 facel = _mm256_set1_pd(fr->epsfac);
1484 charge = mdatoms->chargeA;
1485 nvdwtype = fr->ntype;
1486 vdwparam = fr->nbfp;
1487 vdwtype = mdatoms->typeA;
1489 vftab = kernel_data->table_vdw->data;
1490 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
1492 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
1493 beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
1494 beta2 = _mm256_mul_pd(beta,beta);
1495 beta3 = _mm256_mul_pd(beta,beta2);
1497 ewtab = fr->ic->tabq_coul_F;
1498 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
1499 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
1501 /* Setup water-specific parameters */
1502 inr = nlist->iinr[0];
1503 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1504 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1505 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
1506 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1508 jq1 = _mm256_set1_pd(charge[inr+1]);
1509 jq2 = _mm256_set1_pd(charge[inr+2]);
1510 jq3 = _mm256_set1_pd(charge[inr+3]);
1511 vdwjidx0A = 2*vdwtype[inr+0];
1512 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
1513 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
1514 qq11 = _mm256_mul_pd(iq1,jq1);
1515 qq12 = _mm256_mul_pd(iq1,jq2);
1516 qq13 = _mm256_mul_pd(iq1,jq3);
1517 qq21 = _mm256_mul_pd(iq2,jq1);
1518 qq22 = _mm256_mul_pd(iq2,jq2);
1519 qq23 = _mm256_mul_pd(iq2,jq3);
1520 qq31 = _mm256_mul_pd(iq3,jq1);
1521 qq32 = _mm256_mul_pd(iq3,jq2);
1522 qq33 = _mm256_mul_pd(iq3,jq3);
1524 /* Avoid stupid compiler warnings */
1525 jnrA = jnrB = jnrC = jnrD = 0;
1526 j_coord_offsetA = 0;
1527 j_coord_offsetB = 0;
1528 j_coord_offsetC = 0;
1529 j_coord_offsetD = 0;
1534 for(iidx=0;iidx<4*DIM;iidx++)
1536 scratch[iidx] = 0.0;
1539 /* Start outer loop over neighborlists */
1540 for(iidx=0; iidx<nri; iidx++)
1542 /* Load shift vector for this list */
1543 i_shift_offset = DIM*shiftidx[iidx];
1545 /* Load limits for loop over neighbors */
1546 j_index_start = jindex[iidx];
1547 j_index_end = jindex[iidx+1];
1549 /* Get outer coordinate index */
1551 i_coord_offset = DIM*inr;
1553 /* Load i particle coords and add shift vector */
1554 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1555 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1557 fix0 = _mm256_setzero_pd();
1558 fiy0 = _mm256_setzero_pd();
1559 fiz0 = _mm256_setzero_pd();
1560 fix1 = _mm256_setzero_pd();
1561 fiy1 = _mm256_setzero_pd();
1562 fiz1 = _mm256_setzero_pd();
1563 fix2 = _mm256_setzero_pd();
1564 fiy2 = _mm256_setzero_pd();
1565 fiz2 = _mm256_setzero_pd();
1566 fix3 = _mm256_setzero_pd();
1567 fiy3 = _mm256_setzero_pd();
1568 fiz3 = _mm256_setzero_pd();
1570 /* Start inner kernel loop */
1571 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1574 /* Get j neighbor index, and coordinate index */
1576 jnrB = jjnr[jidx+1];
1577 jnrC = jjnr[jidx+2];
1578 jnrD = jjnr[jidx+3];
1579 j_coord_offsetA = DIM*jnrA;
1580 j_coord_offsetB = DIM*jnrB;
1581 j_coord_offsetC = DIM*jnrC;
1582 j_coord_offsetD = DIM*jnrD;
1584 /* load j atom coordinates */
1585 gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1586 x+j_coord_offsetC,x+j_coord_offsetD,
1587 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1588 &jy2,&jz2,&jx3,&jy3,&jz3);
1590 /* Calculate displacement vector */
1591 dx00 = _mm256_sub_pd(ix0,jx0);
1592 dy00 = _mm256_sub_pd(iy0,jy0);
1593 dz00 = _mm256_sub_pd(iz0,jz0);
1594 dx11 = _mm256_sub_pd(ix1,jx1);
1595 dy11 = _mm256_sub_pd(iy1,jy1);
1596 dz11 = _mm256_sub_pd(iz1,jz1);
1597 dx12 = _mm256_sub_pd(ix1,jx2);
1598 dy12 = _mm256_sub_pd(iy1,jy2);
1599 dz12 = _mm256_sub_pd(iz1,jz2);
1600 dx13 = _mm256_sub_pd(ix1,jx3);
1601 dy13 = _mm256_sub_pd(iy1,jy3);
1602 dz13 = _mm256_sub_pd(iz1,jz3);
1603 dx21 = _mm256_sub_pd(ix2,jx1);
1604 dy21 = _mm256_sub_pd(iy2,jy1);
1605 dz21 = _mm256_sub_pd(iz2,jz1);
1606 dx22 = _mm256_sub_pd(ix2,jx2);
1607 dy22 = _mm256_sub_pd(iy2,jy2);
1608 dz22 = _mm256_sub_pd(iz2,jz2);
1609 dx23 = _mm256_sub_pd(ix2,jx3);
1610 dy23 = _mm256_sub_pd(iy2,jy3);
1611 dz23 = _mm256_sub_pd(iz2,jz3);
1612 dx31 = _mm256_sub_pd(ix3,jx1);
1613 dy31 = _mm256_sub_pd(iy3,jy1);
1614 dz31 = _mm256_sub_pd(iz3,jz1);
1615 dx32 = _mm256_sub_pd(ix3,jx2);
1616 dy32 = _mm256_sub_pd(iy3,jy2);
1617 dz32 = _mm256_sub_pd(iz3,jz2);
1618 dx33 = _mm256_sub_pd(ix3,jx3);
1619 dy33 = _mm256_sub_pd(iy3,jy3);
1620 dz33 = _mm256_sub_pd(iz3,jz3);
1622 /* Calculate squared distance and things based on it */
1623 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1624 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1625 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1626 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
1627 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1628 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1629 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
1630 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
1631 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
1632 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
1634 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1635 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1636 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1637 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
1638 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1639 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1640 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
1641 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
1642 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
1643 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
1645 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1646 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1647 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
1648 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1649 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1650 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
1651 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
1652 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
1653 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
1655 fjx0 = _mm256_setzero_pd();
1656 fjy0 = _mm256_setzero_pd();
1657 fjz0 = _mm256_setzero_pd();
1658 fjx1 = _mm256_setzero_pd();
1659 fjy1 = _mm256_setzero_pd();
1660 fjz1 = _mm256_setzero_pd();
1661 fjx2 = _mm256_setzero_pd();
1662 fjy2 = _mm256_setzero_pd();
1663 fjz2 = _mm256_setzero_pd();
1664 fjx3 = _mm256_setzero_pd();
1665 fjy3 = _mm256_setzero_pd();
1666 fjz3 = _mm256_setzero_pd();
1668 /**************************
1669 * CALCULATE INTERACTIONS *
1670 **************************/
1672 r00 = _mm256_mul_pd(rsq00,rinv00);
1674 /* Calculate table index by multiplying r with table scale and truncate to integer */
1675 rt = _mm256_mul_pd(r00,vftabscale);
1676 vfitab = _mm256_cvttpd_epi32(rt);
1677 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1678 vfitab = _mm_slli_epi32(vfitab,3);
1680 /* CUBIC SPLINE TABLE DISPERSION */
1681 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1682 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1683 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1684 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1685 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1686 Heps = _mm256_mul_pd(vfeps,H);
1687 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1688 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1689 fvdw6 = _mm256_mul_pd(c6_00,FF);
1691 /* CUBIC SPLINE TABLE REPULSION */
1692 vfitab = _mm_add_epi32(vfitab,ifour);
1693 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1694 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1695 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1696 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1697 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1698 Heps = _mm256_mul_pd(vfeps,H);
1699 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1700 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1701 fvdw12 = _mm256_mul_pd(c12_00,FF);
1702 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1706 /* Calculate temporary vectorial force */
1707 tx = _mm256_mul_pd(fscal,dx00);
1708 ty = _mm256_mul_pd(fscal,dy00);
1709 tz = _mm256_mul_pd(fscal,dz00);
1711 /* Update vectorial force */
1712 fix0 = _mm256_add_pd(fix0,tx);
1713 fiy0 = _mm256_add_pd(fiy0,ty);
1714 fiz0 = _mm256_add_pd(fiz0,tz);
1716 fjx0 = _mm256_add_pd(fjx0,tx);
1717 fjy0 = _mm256_add_pd(fjy0,ty);
1718 fjz0 = _mm256_add_pd(fjz0,tz);
1720 /**************************
1721 * CALCULATE INTERACTIONS *
1722 **************************/
1724 r11 = _mm256_mul_pd(rsq11,rinv11);
1726 /* EWALD ELECTROSTATICS */
1728 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1729 ewrt = _mm256_mul_pd(r11,ewtabscale);
1730 ewitab = _mm256_cvttpd_epi32(ewrt);
1731 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1732 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1733 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1735 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1736 felec = _mm256_mul_pd(_mm256_mul_pd(qq11,rinv11),_mm256_sub_pd(rinvsq11,felec));
1740 /* Calculate temporary vectorial force */
1741 tx = _mm256_mul_pd(fscal,dx11);
1742 ty = _mm256_mul_pd(fscal,dy11);
1743 tz = _mm256_mul_pd(fscal,dz11);
1745 /* Update vectorial force */
1746 fix1 = _mm256_add_pd(fix1,tx);
1747 fiy1 = _mm256_add_pd(fiy1,ty);
1748 fiz1 = _mm256_add_pd(fiz1,tz);
1750 fjx1 = _mm256_add_pd(fjx1,tx);
1751 fjy1 = _mm256_add_pd(fjy1,ty);
1752 fjz1 = _mm256_add_pd(fjz1,tz);
1754 /**************************
1755 * CALCULATE INTERACTIONS *
1756 **************************/
1758 r12 = _mm256_mul_pd(rsq12,rinv12);
1760 /* EWALD ELECTROSTATICS */
1762 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1763 ewrt = _mm256_mul_pd(r12,ewtabscale);
1764 ewitab = _mm256_cvttpd_epi32(ewrt);
1765 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1766 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1767 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1769 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1770 felec = _mm256_mul_pd(_mm256_mul_pd(qq12,rinv12),_mm256_sub_pd(rinvsq12,felec));
1774 /* Calculate temporary vectorial force */
1775 tx = _mm256_mul_pd(fscal,dx12);
1776 ty = _mm256_mul_pd(fscal,dy12);
1777 tz = _mm256_mul_pd(fscal,dz12);
1779 /* Update vectorial force */
1780 fix1 = _mm256_add_pd(fix1,tx);
1781 fiy1 = _mm256_add_pd(fiy1,ty);
1782 fiz1 = _mm256_add_pd(fiz1,tz);
1784 fjx2 = _mm256_add_pd(fjx2,tx);
1785 fjy2 = _mm256_add_pd(fjy2,ty);
1786 fjz2 = _mm256_add_pd(fjz2,tz);
1788 /**************************
1789 * CALCULATE INTERACTIONS *
1790 **************************/
1792 r13 = _mm256_mul_pd(rsq13,rinv13);
1794 /* EWALD ELECTROSTATICS */
1796 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1797 ewrt = _mm256_mul_pd(r13,ewtabscale);
1798 ewitab = _mm256_cvttpd_epi32(ewrt);
1799 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1800 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1801 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1803 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1804 felec = _mm256_mul_pd(_mm256_mul_pd(qq13,rinv13),_mm256_sub_pd(rinvsq13,felec));
1808 /* Calculate temporary vectorial force */
1809 tx = _mm256_mul_pd(fscal,dx13);
1810 ty = _mm256_mul_pd(fscal,dy13);
1811 tz = _mm256_mul_pd(fscal,dz13);
1813 /* Update vectorial force */
1814 fix1 = _mm256_add_pd(fix1,tx);
1815 fiy1 = _mm256_add_pd(fiy1,ty);
1816 fiz1 = _mm256_add_pd(fiz1,tz);
1818 fjx3 = _mm256_add_pd(fjx3,tx);
1819 fjy3 = _mm256_add_pd(fjy3,ty);
1820 fjz3 = _mm256_add_pd(fjz3,tz);
1822 /**************************
1823 * CALCULATE INTERACTIONS *
1824 **************************/
1826 r21 = _mm256_mul_pd(rsq21,rinv21);
1828 /* EWALD ELECTROSTATICS */
1830 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1831 ewrt = _mm256_mul_pd(r21,ewtabscale);
1832 ewitab = _mm256_cvttpd_epi32(ewrt);
1833 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1834 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1835 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1837 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1838 felec = _mm256_mul_pd(_mm256_mul_pd(qq21,rinv21),_mm256_sub_pd(rinvsq21,felec));
1842 /* Calculate temporary vectorial force */
1843 tx = _mm256_mul_pd(fscal,dx21);
1844 ty = _mm256_mul_pd(fscal,dy21);
1845 tz = _mm256_mul_pd(fscal,dz21);
1847 /* Update vectorial force */
1848 fix2 = _mm256_add_pd(fix2,tx);
1849 fiy2 = _mm256_add_pd(fiy2,ty);
1850 fiz2 = _mm256_add_pd(fiz2,tz);
1852 fjx1 = _mm256_add_pd(fjx1,tx);
1853 fjy1 = _mm256_add_pd(fjy1,ty);
1854 fjz1 = _mm256_add_pd(fjz1,tz);
1856 /**************************
1857 * CALCULATE INTERACTIONS *
1858 **************************/
1860 r22 = _mm256_mul_pd(rsq22,rinv22);
1862 /* EWALD ELECTROSTATICS */
1864 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1865 ewrt = _mm256_mul_pd(r22,ewtabscale);
1866 ewitab = _mm256_cvttpd_epi32(ewrt);
1867 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1868 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1869 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1871 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1872 felec = _mm256_mul_pd(_mm256_mul_pd(qq22,rinv22),_mm256_sub_pd(rinvsq22,felec));
1876 /* Calculate temporary vectorial force */
1877 tx = _mm256_mul_pd(fscal,dx22);
1878 ty = _mm256_mul_pd(fscal,dy22);
1879 tz = _mm256_mul_pd(fscal,dz22);
1881 /* Update vectorial force */
1882 fix2 = _mm256_add_pd(fix2,tx);
1883 fiy2 = _mm256_add_pd(fiy2,ty);
1884 fiz2 = _mm256_add_pd(fiz2,tz);
1886 fjx2 = _mm256_add_pd(fjx2,tx);
1887 fjy2 = _mm256_add_pd(fjy2,ty);
1888 fjz2 = _mm256_add_pd(fjz2,tz);
1890 /**************************
1891 * CALCULATE INTERACTIONS *
1892 **************************/
1894 r23 = _mm256_mul_pd(rsq23,rinv23);
1896 /* EWALD ELECTROSTATICS */
1898 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1899 ewrt = _mm256_mul_pd(r23,ewtabscale);
1900 ewitab = _mm256_cvttpd_epi32(ewrt);
1901 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1902 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1903 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1905 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1906 felec = _mm256_mul_pd(_mm256_mul_pd(qq23,rinv23),_mm256_sub_pd(rinvsq23,felec));
1910 /* Calculate temporary vectorial force */
1911 tx = _mm256_mul_pd(fscal,dx23);
1912 ty = _mm256_mul_pd(fscal,dy23);
1913 tz = _mm256_mul_pd(fscal,dz23);
1915 /* Update vectorial force */
1916 fix2 = _mm256_add_pd(fix2,tx);
1917 fiy2 = _mm256_add_pd(fiy2,ty);
1918 fiz2 = _mm256_add_pd(fiz2,tz);
1920 fjx3 = _mm256_add_pd(fjx3,tx);
1921 fjy3 = _mm256_add_pd(fjy3,ty);
1922 fjz3 = _mm256_add_pd(fjz3,tz);
1924 /**************************
1925 * CALCULATE INTERACTIONS *
1926 **************************/
1928 r31 = _mm256_mul_pd(rsq31,rinv31);
1930 /* EWALD ELECTROSTATICS */
1932 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1933 ewrt = _mm256_mul_pd(r31,ewtabscale);
1934 ewitab = _mm256_cvttpd_epi32(ewrt);
1935 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1936 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1937 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1939 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1940 felec = _mm256_mul_pd(_mm256_mul_pd(qq31,rinv31),_mm256_sub_pd(rinvsq31,felec));
1944 /* Calculate temporary vectorial force */
1945 tx = _mm256_mul_pd(fscal,dx31);
1946 ty = _mm256_mul_pd(fscal,dy31);
1947 tz = _mm256_mul_pd(fscal,dz31);
1949 /* Update vectorial force */
1950 fix3 = _mm256_add_pd(fix3,tx);
1951 fiy3 = _mm256_add_pd(fiy3,ty);
1952 fiz3 = _mm256_add_pd(fiz3,tz);
1954 fjx1 = _mm256_add_pd(fjx1,tx);
1955 fjy1 = _mm256_add_pd(fjy1,ty);
1956 fjz1 = _mm256_add_pd(fjz1,tz);
1958 /**************************
1959 * CALCULATE INTERACTIONS *
1960 **************************/
1962 r32 = _mm256_mul_pd(rsq32,rinv32);
1964 /* EWALD ELECTROSTATICS */
1966 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1967 ewrt = _mm256_mul_pd(r32,ewtabscale);
1968 ewitab = _mm256_cvttpd_epi32(ewrt);
1969 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1970 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1971 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1973 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1974 felec = _mm256_mul_pd(_mm256_mul_pd(qq32,rinv32),_mm256_sub_pd(rinvsq32,felec));
1978 /* Calculate temporary vectorial force */
1979 tx = _mm256_mul_pd(fscal,dx32);
1980 ty = _mm256_mul_pd(fscal,dy32);
1981 tz = _mm256_mul_pd(fscal,dz32);
1983 /* Update vectorial force */
1984 fix3 = _mm256_add_pd(fix3,tx);
1985 fiy3 = _mm256_add_pd(fiy3,ty);
1986 fiz3 = _mm256_add_pd(fiz3,tz);
1988 fjx2 = _mm256_add_pd(fjx2,tx);
1989 fjy2 = _mm256_add_pd(fjy2,ty);
1990 fjz2 = _mm256_add_pd(fjz2,tz);
1992 /**************************
1993 * CALCULATE INTERACTIONS *
1994 **************************/
1996 r33 = _mm256_mul_pd(rsq33,rinv33);
1998 /* EWALD ELECTROSTATICS */
2000 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2001 ewrt = _mm256_mul_pd(r33,ewtabscale);
2002 ewitab = _mm256_cvttpd_epi32(ewrt);
2003 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2004 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2005 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2007 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2008 felec = _mm256_mul_pd(_mm256_mul_pd(qq33,rinv33),_mm256_sub_pd(rinvsq33,felec));
2012 /* Calculate temporary vectorial force */
2013 tx = _mm256_mul_pd(fscal,dx33);
2014 ty = _mm256_mul_pd(fscal,dy33);
2015 tz = _mm256_mul_pd(fscal,dz33);
2017 /* Update vectorial force */
2018 fix3 = _mm256_add_pd(fix3,tx);
2019 fiy3 = _mm256_add_pd(fiy3,ty);
2020 fiz3 = _mm256_add_pd(fiz3,tz);
2022 fjx3 = _mm256_add_pd(fjx3,tx);
2023 fjy3 = _mm256_add_pd(fjy3,ty);
2024 fjz3 = _mm256_add_pd(fjz3,tz);
2026 fjptrA = f+j_coord_offsetA;
2027 fjptrB = f+j_coord_offsetB;
2028 fjptrC = f+j_coord_offsetC;
2029 fjptrD = f+j_coord_offsetD;
2031 gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
2032 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2033 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2035 /* Inner loop uses 375 flops */
2038 if(jidx<j_index_end)
2041 /* Get j neighbor index, and coordinate index */
2042 jnrlistA = jjnr[jidx];
2043 jnrlistB = jjnr[jidx+1];
2044 jnrlistC = jjnr[jidx+2];
2045 jnrlistD = jjnr[jidx+3];
2046 /* Sign of each element will be negative for non-real atoms.
2047 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
2048 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
2050 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
2052 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
2053 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
2054 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
2056 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
2057 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
2058 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
2059 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
2060 j_coord_offsetA = DIM*jnrA;
2061 j_coord_offsetB = DIM*jnrB;
2062 j_coord_offsetC = DIM*jnrC;
2063 j_coord_offsetD = DIM*jnrD;
2065 /* load j atom coordinates */
2066 gmx_mm256_load_4rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
2067 x+j_coord_offsetC,x+j_coord_offsetD,
2068 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
2069 &jy2,&jz2,&jx3,&jy3,&jz3);
2071 /* Calculate displacement vector */
2072 dx00 = _mm256_sub_pd(ix0,jx0);
2073 dy00 = _mm256_sub_pd(iy0,jy0);
2074 dz00 = _mm256_sub_pd(iz0,jz0);
2075 dx11 = _mm256_sub_pd(ix1,jx1);
2076 dy11 = _mm256_sub_pd(iy1,jy1);
2077 dz11 = _mm256_sub_pd(iz1,jz1);
2078 dx12 = _mm256_sub_pd(ix1,jx2);
2079 dy12 = _mm256_sub_pd(iy1,jy2);
2080 dz12 = _mm256_sub_pd(iz1,jz2);
2081 dx13 = _mm256_sub_pd(ix1,jx3);
2082 dy13 = _mm256_sub_pd(iy1,jy3);
2083 dz13 = _mm256_sub_pd(iz1,jz3);
2084 dx21 = _mm256_sub_pd(ix2,jx1);
2085 dy21 = _mm256_sub_pd(iy2,jy1);
2086 dz21 = _mm256_sub_pd(iz2,jz1);
2087 dx22 = _mm256_sub_pd(ix2,jx2);
2088 dy22 = _mm256_sub_pd(iy2,jy2);
2089 dz22 = _mm256_sub_pd(iz2,jz2);
2090 dx23 = _mm256_sub_pd(ix2,jx3);
2091 dy23 = _mm256_sub_pd(iy2,jy3);
2092 dz23 = _mm256_sub_pd(iz2,jz3);
2093 dx31 = _mm256_sub_pd(ix3,jx1);
2094 dy31 = _mm256_sub_pd(iy3,jy1);
2095 dz31 = _mm256_sub_pd(iz3,jz1);
2096 dx32 = _mm256_sub_pd(ix3,jx2);
2097 dy32 = _mm256_sub_pd(iy3,jy2);
2098 dz32 = _mm256_sub_pd(iz3,jz2);
2099 dx33 = _mm256_sub_pd(ix3,jx3);
2100 dy33 = _mm256_sub_pd(iy3,jy3);
2101 dz33 = _mm256_sub_pd(iz3,jz3);
2103 /* Calculate squared distance and things based on it */
2104 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
2105 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
2106 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
2107 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
2108 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
2109 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
2110 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
2111 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
2112 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
2113 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
2115 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
2116 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
2117 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
2118 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
2119 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
2120 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
2121 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
2122 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
2123 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
2124 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
2126 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
2127 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
2128 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
2129 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
2130 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
2131 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
2132 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
2133 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
2134 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
2136 fjx0 = _mm256_setzero_pd();
2137 fjy0 = _mm256_setzero_pd();
2138 fjz0 = _mm256_setzero_pd();
2139 fjx1 = _mm256_setzero_pd();
2140 fjy1 = _mm256_setzero_pd();
2141 fjz1 = _mm256_setzero_pd();
2142 fjx2 = _mm256_setzero_pd();
2143 fjy2 = _mm256_setzero_pd();
2144 fjz2 = _mm256_setzero_pd();
2145 fjx3 = _mm256_setzero_pd();
2146 fjy3 = _mm256_setzero_pd();
2147 fjz3 = _mm256_setzero_pd();
2149 /**************************
2150 * CALCULATE INTERACTIONS *
2151 **************************/
2153 r00 = _mm256_mul_pd(rsq00,rinv00);
2154 r00 = _mm256_andnot_pd(dummy_mask,r00);
2156 /* Calculate table index by multiplying r with table scale and truncate to integer */
2157 rt = _mm256_mul_pd(r00,vftabscale);
2158 vfitab = _mm256_cvttpd_epi32(rt);
2159 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2160 vfitab = _mm_slli_epi32(vfitab,3);
2162 /* CUBIC SPLINE TABLE DISPERSION */
2163 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2164 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2165 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2166 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2167 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2168 Heps = _mm256_mul_pd(vfeps,H);
2169 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2170 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2171 fvdw6 = _mm256_mul_pd(c6_00,FF);
2173 /* CUBIC SPLINE TABLE REPULSION */
2174 vfitab = _mm_add_epi32(vfitab,ifour);
2175 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2176 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2177 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2178 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2179 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2180 Heps = _mm256_mul_pd(vfeps,H);
2181 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2182 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2183 fvdw12 = _mm256_mul_pd(c12_00,FF);
2184 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
2188 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2190 /* Calculate temporary vectorial force */
2191 tx = _mm256_mul_pd(fscal,dx00);
2192 ty = _mm256_mul_pd(fscal,dy00);
2193 tz = _mm256_mul_pd(fscal,dz00);
2195 /* Update vectorial force */
2196 fix0 = _mm256_add_pd(fix0,tx);
2197 fiy0 = _mm256_add_pd(fiy0,ty);
2198 fiz0 = _mm256_add_pd(fiz0,tz);
2200 fjx0 = _mm256_add_pd(fjx0,tx);
2201 fjy0 = _mm256_add_pd(fjy0,ty);
2202 fjz0 = _mm256_add_pd(fjz0,tz);
2204 /**************************
2205 * CALCULATE INTERACTIONS *
2206 **************************/
2208 r11 = _mm256_mul_pd(rsq11,rinv11);
2209 r11 = _mm256_andnot_pd(dummy_mask,r11);
2211 /* EWALD ELECTROSTATICS */
2213 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2214 ewrt = _mm256_mul_pd(r11,ewtabscale);
2215 ewitab = _mm256_cvttpd_epi32(ewrt);
2216 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2217 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2218 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2220 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2221 felec = _mm256_mul_pd(_mm256_mul_pd(qq11,rinv11),_mm256_sub_pd(rinvsq11,felec));
2225 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2227 /* Calculate temporary vectorial force */
2228 tx = _mm256_mul_pd(fscal,dx11);
2229 ty = _mm256_mul_pd(fscal,dy11);
2230 tz = _mm256_mul_pd(fscal,dz11);
2232 /* Update vectorial force */
2233 fix1 = _mm256_add_pd(fix1,tx);
2234 fiy1 = _mm256_add_pd(fiy1,ty);
2235 fiz1 = _mm256_add_pd(fiz1,tz);
2237 fjx1 = _mm256_add_pd(fjx1,tx);
2238 fjy1 = _mm256_add_pd(fjy1,ty);
2239 fjz1 = _mm256_add_pd(fjz1,tz);
2241 /**************************
2242 * CALCULATE INTERACTIONS *
2243 **************************/
2245 r12 = _mm256_mul_pd(rsq12,rinv12);
2246 r12 = _mm256_andnot_pd(dummy_mask,r12);
2248 /* EWALD ELECTROSTATICS */
2250 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2251 ewrt = _mm256_mul_pd(r12,ewtabscale);
2252 ewitab = _mm256_cvttpd_epi32(ewrt);
2253 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2254 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2255 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2257 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2258 felec = _mm256_mul_pd(_mm256_mul_pd(qq12,rinv12),_mm256_sub_pd(rinvsq12,felec));
2262 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2264 /* Calculate temporary vectorial force */
2265 tx = _mm256_mul_pd(fscal,dx12);
2266 ty = _mm256_mul_pd(fscal,dy12);
2267 tz = _mm256_mul_pd(fscal,dz12);
2269 /* Update vectorial force */
2270 fix1 = _mm256_add_pd(fix1,tx);
2271 fiy1 = _mm256_add_pd(fiy1,ty);
2272 fiz1 = _mm256_add_pd(fiz1,tz);
2274 fjx2 = _mm256_add_pd(fjx2,tx);
2275 fjy2 = _mm256_add_pd(fjy2,ty);
2276 fjz2 = _mm256_add_pd(fjz2,tz);
2278 /**************************
2279 * CALCULATE INTERACTIONS *
2280 **************************/
2282 r13 = _mm256_mul_pd(rsq13,rinv13);
2283 r13 = _mm256_andnot_pd(dummy_mask,r13);
2285 /* EWALD ELECTROSTATICS */
2287 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2288 ewrt = _mm256_mul_pd(r13,ewtabscale);
2289 ewitab = _mm256_cvttpd_epi32(ewrt);
2290 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2291 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2292 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2294 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2295 felec = _mm256_mul_pd(_mm256_mul_pd(qq13,rinv13),_mm256_sub_pd(rinvsq13,felec));
2299 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2301 /* Calculate temporary vectorial force */
2302 tx = _mm256_mul_pd(fscal,dx13);
2303 ty = _mm256_mul_pd(fscal,dy13);
2304 tz = _mm256_mul_pd(fscal,dz13);
2306 /* Update vectorial force */
2307 fix1 = _mm256_add_pd(fix1,tx);
2308 fiy1 = _mm256_add_pd(fiy1,ty);
2309 fiz1 = _mm256_add_pd(fiz1,tz);
2311 fjx3 = _mm256_add_pd(fjx3,tx);
2312 fjy3 = _mm256_add_pd(fjy3,ty);
2313 fjz3 = _mm256_add_pd(fjz3,tz);
2315 /**************************
2316 * CALCULATE INTERACTIONS *
2317 **************************/
2319 r21 = _mm256_mul_pd(rsq21,rinv21);
2320 r21 = _mm256_andnot_pd(dummy_mask,r21);
2322 /* EWALD ELECTROSTATICS */
2324 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2325 ewrt = _mm256_mul_pd(r21,ewtabscale);
2326 ewitab = _mm256_cvttpd_epi32(ewrt);
2327 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2328 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2329 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2331 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2332 felec = _mm256_mul_pd(_mm256_mul_pd(qq21,rinv21),_mm256_sub_pd(rinvsq21,felec));
2336 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2338 /* Calculate temporary vectorial force */
2339 tx = _mm256_mul_pd(fscal,dx21);
2340 ty = _mm256_mul_pd(fscal,dy21);
2341 tz = _mm256_mul_pd(fscal,dz21);
2343 /* Update vectorial force */
2344 fix2 = _mm256_add_pd(fix2,tx);
2345 fiy2 = _mm256_add_pd(fiy2,ty);
2346 fiz2 = _mm256_add_pd(fiz2,tz);
2348 fjx1 = _mm256_add_pd(fjx1,tx);
2349 fjy1 = _mm256_add_pd(fjy1,ty);
2350 fjz1 = _mm256_add_pd(fjz1,tz);
2352 /**************************
2353 * CALCULATE INTERACTIONS *
2354 **************************/
2356 r22 = _mm256_mul_pd(rsq22,rinv22);
2357 r22 = _mm256_andnot_pd(dummy_mask,r22);
2359 /* EWALD ELECTROSTATICS */
2361 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2362 ewrt = _mm256_mul_pd(r22,ewtabscale);
2363 ewitab = _mm256_cvttpd_epi32(ewrt);
2364 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2365 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2366 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2368 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2369 felec = _mm256_mul_pd(_mm256_mul_pd(qq22,rinv22),_mm256_sub_pd(rinvsq22,felec));
2373 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2375 /* Calculate temporary vectorial force */
2376 tx = _mm256_mul_pd(fscal,dx22);
2377 ty = _mm256_mul_pd(fscal,dy22);
2378 tz = _mm256_mul_pd(fscal,dz22);
2380 /* Update vectorial force */
2381 fix2 = _mm256_add_pd(fix2,tx);
2382 fiy2 = _mm256_add_pd(fiy2,ty);
2383 fiz2 = _mm256_add_pd(fiz2,tz);
2385 fjx2 = _mm256_add_pd(fjx2,tx);
2386 fjy2 = _mm256_add_pd(fjy2,ty);
2387 fjz2 = _mm256_add_pd(fjz2,tz);
2389 /**************************
2390 * CALCULATE INTERACTIONS *
2391 **************************/
2393 r23 = _mm256_mul_pd(rsq23,rinv23);
2394 r23 = _mm256_andnot_pd(dummy_mask,r23);
2396 /* EWALD ELECTROSTATICS */
2398 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2399 ewrt = _mm256_mul_pd(r23,ewtabscale);
2400 ewitab = _mm256_cvttpd_epi32(ewrt);
2401 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2402 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2403 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2405 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2406 felec = _mm256_mul_pd(_mm256_mul_pd(qq23,rinv23),_mm256_sub_pd(rinvsq23,felec));
2410 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2412 /* Calculate temporary vectorial force */
2413 tx = _mm256_mul_pd(fscal,dx23);
2414 ty = _mm256_mul_pd(fscal,dy23);
2415 tz = _mm256_mul_pd(fscal,dz23);
2417 /* Update vectorial force */
2418 fix2 = _mm256_add_pd(fix2,tx);
2419 fiy2 = _mm256_add_pd(fiy2,ty);
2420 fiz2 = _mm256_add_pd(fiz2,tz);
2422 fjx3 = _mm256_add_pd(fjx3,tx);
2423 fjy3 = _mm256_add_pd(fjy3,ty);
2424 fjz3 = _mm256_add_pd(fjz3,tz);
2426 /**************************
2427 * CALCULATE INTERACTIONS *
2428 **************************/
2430 r31 = _mm256_mul_pd(rsq31,rinv31);
2431 r31 = _mm256_andnot_pd(dummy_mask,r31);
2433 /* EWALD ELECTROSTATICS */
2435 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2436 ewrt = _mm256_mul_pd(r31,ewtabscale);
2437 ewitab = _mm256_cvttpd_epi32(ewrt);
2438 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2439 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2440 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2442 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2443 felec = _mm256_mul_pd(_mm256_mul_pd(qq31,rinv31),_mm256_sub_pd(rinvsq31,felec));
2447 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2449 /* Calculate temporary vectorial force */
2450 tx = _mm256_mul_pd(fscal,dx31);
2451 ty = _mm256_mul_pd(fscal,dy31);
2452 tz = _mm256_mul_pd(fscal,dz31);
2454 /* Update vectorial force */
2455 fix3 = _mm256_add_pd(fix3,tx);
2456 fiy3 = _mm256_add_pd(fiy3,ty);
2457 fiz3 = _mm256_add_pd(fiz3,tz);
2459 fjx1 = _mm256_add_pd(fjx1,tx);
2460 fjy1 = _mm256_add_pd(fjy1,ty);
2461 fjz1 = _mm256_add_pd(fjz1,tz);
2463 /**************************
2464 * CALCULATE INTERACTIONS *
2465 **************************/
2467 r32 = _mm256_mul_pd(rsq32,rinv32);
2468 r32 = _mm256_andnot_pd(dummy_mask,r32);
2470 /* EWALD ELECTROSTATICS */
2472 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2473 ewrt = _mm256_mul_pd(r32,ewtabscale);
2474 ewitab = _mm256_cvttpd_epi32(ewrt);
2475 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2476 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2477 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2479 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2480 felec = _mm256_mul_pd(_mm256_mul_pd(qq32,rinv32),_mm256_sub_pd(rinvsq32,felec));
2484 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2486 /* Calculate temporary vectorial force */
2487 tx = _mm256_mul_pd(fscal,dx32);
2488 ty = _mm256_mul_pd(fscal,dy32);
2489 tz = _mm256_mul_pd(fscal,dz32);
2491 /* Update vectorial force */
2492 fix3 = _mm256_add_pd(fix3,tx);
2493 fiy3 = _mm256_add_pd(fiy3,ty);
2494 fiz3 = _mm256_add_pd(fiz3,tz);
2496 fjx2 = _mm256_add_pd(fjx2,tx);
2497 fjy2 = _mm256_add_pd(fjy2,ty);
2498 fjz2 = _mm256_add_pd(fjz2,tz);
2500 /**************************
2501 * CALCULATE INTERACTIONS *
2502 **************************/
2504 r33 = _mm256_mul_pd(rsq33,rinv33);
2505 r33 = _mm256_andnot_pd(dummy_mask,r33);
2507 /* EWALD ELECTROSTATICS */
2509 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2510 ewrt = _mm256_mul_pd(r33,ewtabscale);
2511 ewitab = _mm256_cvttpd_epi32(ewrt);
2512 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
2513 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
2514 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
2516 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
2517 felec = _mm256_mul_pd(_mm256_mul_pd(qq33,rinv33),_mm256_sub_pd(rinvsq33,felec));
2521 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2523 /* Calculate temporary vectorial force */
2524 tx = _mm256_mul_pd(fscal,dx33);
2525 ty = _mm256_mul_pd(fscal,dy33);
2526 tz = _mm256_mul_pd(fscal,dz33);
2528 /* Update vectorial force */
2529 fix3 = _mm256_add_pd(fix3,tx);
2530 fiy3 = _mm256_add_pd(fiy3,ty);
2531 fiz3 = _mm256_add_pd(fiz3,tz);
2533 fjx3 = _mm256_add_pd(fjx3,tx);
2534 fjy3 = _mm256_add_pd(fjy3,ty);
2535 fjz3 = _mm256_add_pd(fjz3,tz);
2537 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2538 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2539 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2540 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2542 gmx_mm256_decrement_4rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
2543 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2544 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2546 /* Inner loop uses 385 flops */
2549 /* End of innermost loop */
2551 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2552 f+i_coord_offset,fshift+i_shift_offset);
2554 /* Increment number of inner iterations */
2555 inneriter += j_index_end - j_index_start;
2557 /* Outer loop uses 24 flops */
2560 /* Increment number of outer iterations */
2563 /* Update outer/inner flops */
2565 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*385);