2 * Note: this file was generated by the Gromacs avx_128_fma_single 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_128_fma_single.h"
34 #include "kernelutil_x86_avx_128_fma_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3W3_VF_avx_128_fma_single
38 * Electrostatics interaction: Ewald
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water3-Water3
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEw_VdwCSTab_GeomW3W3_VF_avx_128_fma_single
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_128, 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 j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
63 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
65 real *shiftvec,*fshift,*x,*f;
66 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
68 __m128 fscal,rcutoff,rcutoff2,jidxall;
70 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
72 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
75 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
76 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
77 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
78 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
79 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
80 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
81 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
82 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
83 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
84 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
85 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
86 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
87 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
88 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
89 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
90 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
93 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
96 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
97 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
99 __m128i ifour = _mm_set1_epi32(4);
100 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
103 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
104 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
106 __m128 dummy_mask,cutoff_mask;
107 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
108 __m128 one = _mm_set1_ps(1.0);
109 __m128 two = _mm_set1_ps(2.0);
115 jindex = nlist->jindex;
117 shiftidx = nlist->shift;
119 shiftvec = fr->shift_vec[0];
120 fshift = fr->fshift[0];
121 facel = _mm_set1_ps(fr->epsfac);
122 charge = mdatoms->chargeA;
123 nvdwtype = fr->ntype;
125 vdwtype = mdatoms->typeA;
127 vftab = kernel_data->table_vdw->data;
128 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
130 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
131 beta = _mm_set1_ps(fr->ic->ewaldcoeff);
132 beta2 = _mm_mul_ps(beta,beta);
133 beta3 = _mm_mul_ps(beta,beta2);
134 ewtab = fr->ic->tabq_coul_FDV0;
135 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
136 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
138 /* Setup water-specific parameters */
139 inr = nlist->iinr[0];
140 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
141 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
142 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
143 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
145 jq0 = _mm_set1_ps(charge[inr+0]);
146 jq1 = _mm_set1_ps(charge[inr+1]);
147 jq2 = _mm_set1_ps(charge[inr+2]);
148 vdwjidx0A = 2*vdwtype[inr+0];
149 qq00 = _mm_mul_ps(iq0,jq0);
150 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
151 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
152 qq01 = _mm_mul_ps(iq0,jq1);
153 qq02 = _mm_mul_ps(iq0,jq2);
154 qq10 = _mm_mul_ps(iq1,jq0);
155 qq11 = _mm_mul_ps(iq1,jq1);
156 qq12 = _mm_mul_ps(iq1,jq2);
157 qq20 = _mm_mul_ps(iq2,jq0);
158 qq21 = _mm_mul_ps(iq2,jq1);
159 qq22 = _mm_mul_ps(iq2,jq2);
161 /* Avoid stupid compiler warnings */
162 jnrA = jnrB = jnrC = jnrD = 0;
171 for(iidx=0;iidx<4*DIM;iidx++)
176 /* Start outer loop over neighborlists */
177 for(iidx=0; iidx<nri; iidx++)
179 /* Load shift vector for this list */
180 i_shift_offset = DIM*shiftidx[iidx];
182 /* Load limits for loop over neighbors */
183 j_index_start = jindex[iidx];
184 j_index_end = jindex[iidx+1];
186 /* Get outer coordinate index */
188 i_coord_offset = DIM*inr;
190 /* Load i particle coords and add shift vector */
191 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
192 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
194 fix0 = _mm_setzero_ps();
195 fiy0 = _mm_setzero_ps();
196 fiz0 = _mm_setzero_ps();
197 fix1 = _mm_setzero_ps();
198 fiy1 = _mm_setzero_ps();
199 fiz1 = _mm_setzero_ps();
200 fix2 = _mm_setzero_ps();
201 fiy2 = _mm_setzero_ps();
202 fiz2 = _mm_setzero_ps();
204 /* Reset potential sums */
205 velecsum = _mm_setzero_ps();
206 vvdwsum = _mm_setzero_ps();
208 /* Start inner kernel loop */
209 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
212 /* Get j neighbor index, and coordinate index */
217 j_coord_offsetA = DIM*jnrA;
218 j_coord_offsetB = DIM*jnrB;
219 j_coord_offsetC = DIM*jnrC;
220 j_coord_offsetD = DIM*jnrD;
222 /* load j atom coordinates */
223 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
224 x+j_coord_offsetC,x+j_coord_offsetD,
225 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
227 /* Calculate displacement vector */
228 dx00 = _mm_sub_ps(ix0,jx0);
229 dy00 = _mm_sub_ps(iy0,jy0);
230 dz00 = _mm_sub_ps(iz0,jz0);
231 dx01 = _mm_sub_ps(ix0,jx1);
232 dy01 = _mm_sub_ps(iy0,jy1);
233 dz01 = _mm_sub_ps(iz0,jz1);
234 dx02 = _mm_sub_ps(ix0,jx2);
235 dy02 = _mm_sub_ps(iy0,jy2);
236 dz02 = _mm_sub_ps(iz0,jz2);
237 dx10 = _mm_sub_ps(ix1,jx0);
238 dy10 = _mm_sub_ps(iy1,jy0);
239 dz10 = _mm_sub_ps(iz1,jz0);
240 dx11 = _mm_sub_ps(ix1,jx1);
241 dy11 = _mm_sub_ps(iy1,jy1);
242 dz11 = _mm_sub_ps(iz1,jz1);
243 dx12 = _mm_sub_ps(ix1,jx2);
244 dy12 = _mm_sub_ps(iy1,jy2);
245 dz12 = _mm_sub_ps(iz1,jz2);
246 dx20 = _mm_sub_ps(ix2,jx0);
247 dy20 = _mm_sub_ps(iy2,jy0);
248 dz20 = _mm_sub_ps(iz2,jz0);
249 dx21 = _mm_sub_ps(ix2,jx1);
250 dy21 = _mm_sub_ps(iy2,jy1);
251 dz21 = _mm_sub_ps(iz2,jz1);
252 dx22 = _mm_sub_ps(ix2,jx2);
253 dy22 = _mm_sub_ps(iy2,jy2);
254 dz22 = _mm_sub_ps(iz2,jz2);
256 /* Calculate squared distance and things based on it */
257 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
258 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
259 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
260 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
261 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
262 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
263 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
264 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
265 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
267 rinv00 = gmx_mm_invsqrt_ps(rsq00);
268 rinv01 = gmx_mm_invsqrt_ps(rsq01);
269 rinv02 = gmx_mm_invsqrt_ps(rsq02);
270 rinv10 = gmx_mm_invsqrt_ps(rsq10);
271 rinv11 = gmx_mm_invsqrt_ps(rsq11);
272 rinv12 = gmx_mm_invsqrt_ps(rsq12);
273 rinv20 = gmx_mm_invsqrt_ps(rsq20);
274 rinv21 = gmx_mm_invsqrt_ps(rsq21);
275 rinv22 = gmx_mm_invsqrt_ps(rsq22);
277 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
278 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
279 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
280 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
281 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
282 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
283 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
284 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
285 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
287 fjx0 = _mm_setzero_ps();
288 fjy0 = _mm_setzero_ps();
289 fjz0 = _mm_setzero_ps();
290 fjx1 = _mm_setzero_ps();
291 fjy1 = _mm_setzero_ps();
292 fjz1 = _mm_setzero_ps();
293 fjx2 = _mm_setzero_ps();
294 fjy2 = _mm_setzero_ps();
295 fjz2 = _mm_setzero_ps();
297 /**************************
298 * CALCULATE INTERACTIONS *
299 **************************/
301 r00 = _mm_mul_ps(rsq00,rinv00);
303 /* Calculate table index by multiplying r with table scale and truncate to integer */
304 rt = _mm_mul_ps(r00,vftabscale);
305 vfitab = _mm_cvttps_epi32(rt);
307 vfeps = _mm_frcz_ps(rt);
309 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
311 twovfeps = _mm_add_ps(vfeps,vfeps);
312 vfitab = _mm_slli_epi32(vfitab,3);
314 /* EWALD ELECTROSTATICS */
316 /* Analytical PME correction */
317 zeta2 = _mm_mul_ps(beta2,rsq00);
318 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
319 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
320 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
321 felec = _mm_mul_ps(qq00,felec);
322 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
323 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
324 velec = _mm_mul_ps(qq00,velec);
326 /* CUBIC SPLINE TABLE DISPERSION */
327 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
328 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
329 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
330 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
331 _MM_TRANSPOSE4_PS(Y,F,G,H);
332 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
333 VV = _mm_macc_ps(vfeps,Fp,Y);
334 vvdw6 = _mm_mul_ps(c6_00,VV);
335 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
336 fvdw6 = _mm_mul_ps(c6_00,FF);
338 /* CUBIC SPLINE TABLE REPULSION */
339 vfitab = _mm_add_epi32(vfitab,ifour);
340 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
341 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
342 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
343 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
344 _MM_TRANSPOSE4_PS(Y,F,G,H);
345 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
346 VV = _mm_macc_ps(vfeps,Fp,Y);
347 vvdw12 = _mm_mul_ps(c12_00,VV);
348 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
349 fvdw12 = _mm_mul_ps(c12_00,FF);
350 vvdw = _mm_add_ps(vvdw12,vvdw6);
351 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
353 /* Update potential sum for this i atom from the interaction with this j atom. */
354 velecsum = _mm_add_ps(velecsum,velec);
355 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
357 fscal = _mm_add_ps(felec,fvdw);
359 /* Update vectorial force */
360 fix0 = _mm_macc_ps(dx00,fscal,fix0);
361 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
362 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
364 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
365 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
366 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
368 /**************************
369 * CALCULATE INTERACTIONS *
370 **************************/
372 r01 = _mm_mul_ps(rsq01,rinv01);
374 /* EWALD ELECTROSTATICS */
376 /* Analytical PME correction */
377 zeta2 = _mm_mul_ps(beta2,rsq01);
378 rinv3 = _mm_mul_ps(rinvsq01,rinv01);
379 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
380 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
381 felec = _mm_mul_ps(qq01,felec);
382 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
383 velec = _mm_nmacc_ps(pmecorrV,beta,rinv01);
384 velec = _mm_mul_ps(qq01,velec);
386 /* Update potential sum for this i atom from the interaction with this j atom. */
387 velecsum = _mm_add_ps(velecsum,velec);
391 /* Update vectorial force */
392 fix0 = _mm_macc_ps(dx01,fscal,fix0);
393 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
394 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
396 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
397 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
398 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
400 /**************************
401 * CALCULATE INTERACTIONS *
402 **************************/
404 r02 = _mm_mul_ps(rsq02,rinv02);
406 /* EWALD ELECTROSTATICS */
408 /* Analytical PME correction */
409 zeta2 = _mm_mul_ps(beta2,rsq02);
410 rinv3 = _mm_mul_ps(rinvsq02,rinv02);
411 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
412 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
413 felec = _mm_mul_ps(qq02,felec);
414 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
415 velec = _mm_nmacc_ps(pmecorrV,beta,rinv02);
416 velec = _mm_mul_ps(qq02,velec);
418 /* Update potential sum for this i atom from the interaction with this j atom. */
419 velecsum = _mm_add_ps(velecsum,velec);
423 /* Update vectorial force */
424 fix0 = _mm_macc_ps(dx02,fscal,fix0);
425 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
426 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
428 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
429 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
430 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
432 /**************************
433 * CALCULATE INTERACTIONS *
434 **************************/
436 r10 = _mm_mul_ps(rsq10,rinv10);
438 /* EWALD ELECTROSTATICS */
440 /* Analytical PME correction */
441 zeta2 = _mm_mul_ps(beta2,rsq10);
442 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
443 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
444 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
445 felec = _mm_mul_ps(qq10,felec);
446 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
447 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
448 velec = _mm_mul_ps(qq10,velec);
450 /* Update potential sum for this i atom from the interaction with this j atom. */
451 velecsum = _mm_add_ps(velecsum,velec);
455 /* Update vectorial force */
456 fix1 = _mm_macc_ps(dx10,fscal,fix1);
457 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
458 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
460 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
461 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
462 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
464 /**************************
465 * CALCULATE INTERACTIONS *
466 **************************/
468 r11 = _mm_mul_ps(rsq11,rinv11);
470 /* EWALD ELECTROSTATICS */
472 /* Analytical PME correction */
473 zeta2 = _mm_mul_ps(beta2,rsq11);
474 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
475 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
476 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
477 felec = _mm_mul_ps(qq11,felec);
478 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
479 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
480 velec = _mm_mul_ps(qq11,velec);
482 /* Update potential sum for this i atom from the interaction with this j atom. */
483 velecsum = _mm_add_ps(velecsum,velec);
487 /* Update vectorial force */
488 fix1 = _mm_macc_ps(dx11,fscal,fix1);
489 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
490 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
492 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
493 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
494 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
496 /**************************
497 * CALCULATE INTERACTIONS *
498 **************************/
500 r12 = _mm_mul_ps(rsq12,rinv12);
502 /* EWALD ELECTROSTATICS */
504 /* Analytical PME correction */
505 zeta2 = _mm_mul_ps(beta2,rsq12);
506 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
507 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
508 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
509 felec = _mm_mul_ps(qq12,felec);
510 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
511 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
512 velec = _mm_mul_ps(qq12,velec);
514 /* Update potential sum for this i atom from the interaction with this j atom. */
515 velecsum = _mm_add_ps(velecsum,velec);
519 /* Update vectorial force */
520 fix1 = _mm_macc_ps(dx12,fscal,fix1);
521 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
522 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
524 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
525 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
526 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
528 /**************************
529 * CALCULATE INTERACTIONS *
530 **************************/
532 r20 = _mm_mul_ps(rsq20,rinv20);
534 /* EWALD ELECTROSTATICS */
536 /* Analytical PME correction */
537 zeta2 = _mm_mul_ps(beta2,rsq20);
538 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
539 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
540 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
541 felec = _mm_mul_ps(qq20,felec);
542 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
543 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
544 velec = _mm_mul_ps(qq20,velec);
546 /* Update potential sum for this i atom from the interaction with this j atom. */
547 velecsum = _mm_add_ps(velecsum,velec);
551 /* Update vectorial force */
552 fix2 = _mm_macc_ps(dx20,fscal,fix2);
553 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
554 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
556 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
557 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
558 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
560 /**************************
561 * CALCULATE INTERACTIONS *
562 **************************/
564 r21 = _mm_mul_ps(rsq21,rinv21);
566 /* EWALD ELECTROSTATICS */
568 /* Analytical PME correction */
569 zeta2 = _mm_mul_ps(beta2,rsq21);
570 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
571 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
572 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
573 felec = _mm_mul_ps(qq21,felec);
574 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
575 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
576 velec = _mm_mul_ps(qq21,velec);
578 /* Update potential sum for this i atom from the interaction with this j atom. */
579 velecsum = _mm_add_ps(velecsum,velec);
583 /* Update vectorial force */
584 fix2 = _mm_macc_ps(dx21,fscal,fix2);
585 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
586 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
588 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
589 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
590 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
592 /**************************
593 * CALCULATE INTERACTIONS *
594 **************************/
596 r22 = _mm_mul_ps(rsq22,rinv22);
598 /* EWALD ELECTROSTATICS */
600 /* Analytical PME correction */
601 zeta2 = _mm_mul_ps(beta2,rsq22);
602 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
603 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
604 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
605 felec = _mm_mul_ps(qq22,felec);
606 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
607 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
608 velec = _mm_mul_ps(qq22,velec);
610 /* Update potential sum for this i atom from the interaction with this j atom. */
611 velecsum = _mm_add_ps(velecsum,velec);
615 /* Update vectorial force */
616 fix2 = _mm_macc_ps(dx22,fscal,fix2);
617 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
618 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
620 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
621 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
622 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
624 fjptrA = f+j_coord_offsetA;
625 fjptrB = f+j_coord_offsetB;
626 fjptrC = f+j_coord_offsetC;
627 fjptrD = f+j_coord_offsetD;
629 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
630 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
632 /* Inner loop uses 295 flops */
638 /* Get j neighbor index, and coordinate index */
639 jnrlistA = jjnr[jidx];
640 jnrlistB = jjnr[jidx+1];
641 jnrlistC = jjnr[jidx+2];
642 jnrlistD = jjnr[jidx+3];
643 /* Sign of each element will be negative for non-real atoms.
644 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
645 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
647 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
648 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
649 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
650 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
651 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
652 j_coord_offsetA = DIM*jnrA;
653 j_coord_offsetB = DIM*jnrB;
654 j_coord_offsetC = DIM*jnrC;
655 j_coord_offsetD = DIM*jnrD;
657 /* load j atom coordinates */
658 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
659 x+j_coord_offsetC,x+j_coord_offsetD,
660 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
662 /* Calculate displacement vector */
663 dx00 = _mm_sub_ps(ix0,jx0);
664 dy00 = _mm_sub_ps(iy0,jy0);
665 dz00 = _mm_sub_ps(iz0,jz0);
666 dx01 = _mm_sub_ps(ix0,jx1);
667 dy01 = _mm_sub_ps(iy0,jy1);
668 dz01 = _mm_sub_ps(iz0,jz1);
669 dx02 = _mm_sub_ps(ix0,jx2);
670 dy02 = _mm_sub_ps(iy0,jy2);
671 dz02 = _mm_sub_ps(iz0,jz2);
672 dx10 = _mm_sub_ps(ix1,jx0);
673 dy10 = _mm_sub_ps(iy1,jy0);
674 dz10 = _mm_sub_ps(iz1,jz0);
675 dx11 = _mm_sub_ps(ix1,jx1);
676 dy11 = _mm_sub_ps(iy1,jy1);
677 dz11 = _mm_sub_ps(iz1,jz1);
678 dx12 = _mm_sub_ps(ix1,jx2);
679 dy12 = _mm_sub_ps(iy1,jy2);
680 dz12 = _mm_sub_ps(iz1,jz2);
681 dx20 = _mm_sub_ps(ix2,jx0);
682 dy20 = _mm_sub_ps(iy2,jy0);
683 dz20 = _mm_sub_ps(iz2,jz0);
684 dx21 = _mm_sub_ps(ix2,jx1);
685 dy21 = _mm_sub_ps(iy2,jy1);
686 dz21 = _mm_sub_ps(iz2,jz1);
687 dx22 = _mm_sub_ps(ix2,jx2);
688 dy22 = _mm_sub_ps(iy2,jy2);
689 dz22 = _mm_sub_ps(iz2,jz2);
691 /* Calculate squared distance and things based on it */
692 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
693 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
694 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
695 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
696 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
697 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
698 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
699 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
700 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
702 rinv00 = gmx_mm_invsqrt_ps(rsq00);
703 rinv01 = gmx_mm_invsqrt_ps(rsq01);
704 rinv02 = gmx_mm_invsqrt_ps(rsq02);
705 rinv10 = gmx_mm_invsqrt_ps(rsq10);
706 rinv11 = gmx_mm_invsqrt_ps(rsq11);
707 rinv12 = gmx_mm_invsqrt_ps(rsq12);
708 rinv20 = gmx_mm_invsqrt_ps(rsq20);
709 rinv21 = gmx_mm_invsqrt_ps(rsq21);
710 rinv22 = gmx_mm_invsqrt_ps(rsq22);
712 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
713 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
714 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
715 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
716 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
717 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
718 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
719 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
720 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
722 fjx0 = _mm_setzero_ps();
723 fjy0 = _mm_setzero_ps();
724 fjz0 = _mm_setzero_ps();
725 fjx1 = _mm_setzero_ps();
726 fjy1 = _mm_setzero_ps();
727 fjz1 = _mm_setzero_ps();
728 fjx2 = _mm_setzero_ps();
729 fjy2 = _mm_setzero_ps();
730 fjz2 = _mm_setzero_ps();
732 /**************************
733 * CALCULATE INTERACTIONS *
734 **************************/
736 r00 = _mm_mul_ps(rsq00,rinv00);
737 r00 = _mm_andnot_ps(dummy_mask,r00);
739 /* Calculate table index by multiplying r with table scale and truncate to integer */
740 rt = _mm_mul_ps(r00,vftabscale);
741 vfitab = _mm_cvttps_epi32(rt);
743 vfeps = _mm_frcz_ps(rt);
745 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
747 twovfeps = _mm_add_ps(vfeps,vfeps);
748 vfitab = _mm_slli_epi32(vfitab,3);
750 /* EWALD ELECTROSTATICS */
752 /* Analytical PME correction */
753 zeta2 = _mm_mul_ps(beta2,rsq00);
754 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
755 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
756 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
757 felec = _mm_mul_ps(qq00,felec);
758 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
759 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
760 velec = _mm_mul_ps(qq00,velec);
762 /* CUBIC SPLINE TABLE DISPERSION */
763 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
764 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
765 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
766 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
767 _MM_TRANSPOSE4_PS(Y,F,G,H);
768 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
769 VV = _mm_macc_ps(vfeps,Fp,Y);
770 vvdw6 = _mm_mul_ps(c6_00,VV);
771 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
772 fvdw6 = _mm_mul_ps(c6_00,FF);
774 /* CUBIC SPLINE TABLE REPULSION */
775 vfitab = _mm_add_epi32(vfitab,ifour);
776 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
777 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
778 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
779 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
780 _MM_TRANSPOSE4_PS(Y,F,G,H);
781 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
782 VV = _mm_macc_ps(vfeps,Fp,Y);
783 vvdw12 = _mm_mul_ps(c12_00,VV);
784 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
785 fvdw12 = _mm_mul_ps(c12_00,FF);
786 vvdw = _mm_add_ps(vvdw12,vvdw6);
787 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
789 /* Update potential sum for this i atom from the interaction with this j atom. */
790 velec = _mm_andnot_ps(dummy_mask,velec);
791 velecsum = _mm_add_ps(velecsum,velec);
792 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
793 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
795 fscal = _mm_add_ps(felec,fvdw);
797 fscal = _mm_andnot_ps(dummy_mask,fscal);
799 /* Update vectorial force */
800 fix0 = _mm_macc_ps(dx00,fscal,fix0);
801 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
802 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
804 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
805 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
806 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
808 /**************************
809 * CALCULATE INTERACTIONS *
810 **************************/
812 r01 = _mm_mul_ps(rsq01,rinv01);
813 r01 = _mm_andnot_ps(dummy_mask,r01);
815 /* EWALD ELECTROSTATICS */
817 /* Analytical PME correction */
818 zeta2 = _mm_mul_ps(beta2,rsq01);
819 rinv3 = _mm_mul_ps(rinvsq01,rinv01);
820 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
821 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
822 felec = _mm_mul_ps(qq01,felec);
823 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
824 velec = _mm_nmacc_ps(pmecorrV,beta,rinv01);
825 velec = _mm_mul_ps(qq01,velec);
827 /* Update potential sum for this i atom from the interaction with this j atom. */
828 velec = _mm_andnot_ps(dummy_mask,velec);
829 velecsum = _mm_add_ps(velecsum,velec);
833 fscal = _mm_andnot_ps(dummy_mask,fscal);
835 /* Update vectorial force */
836 fix0 = _mm_macc_ps(dx01,fscal,fix0);
837 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
838 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
840 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
841 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
842 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
844 /**************************
845 * CALCULATE INTERACTIONS *
846 **************************/
848 r02 = _mm_mul_ps(rsq02,rinv02);
849 r02 = _mm_andnot_ps(dummy_mask,r02);
851 /* EWALD ELECTROSTATICS */
853 /* Analytical PME correction */
854 zeta2 = _mm_mul_ps(beta2,rsq02);
855 rinv3 = _mm_mul_ps(rinvsq02,rinv02);
856 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
857 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
858 felec = _mm_mul_ps(qq02,felec);
859 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
860 velec = _mm_nmacc_ps(pmecorrV,beta,rinv02);
861 velec = _mm_mul_ps(qq02,velec);
863 /* Update potential sum for this i atom from the interaction with this j atom. */
864 velec = _mm_andnot_ps(dummy_mask,velec);
865 velecsum = _mm_add_ps(velecsum,velec);
869 fscal = _mm_andnot_ps(dummy_mask,fscal);
871 /* Update vectorial force */
872 fix0 = _mm_macc_ps(dx02,fscal,fix0);
873 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
874 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
876 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
877 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
878 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
880 /**************************
881 * CALCULATE INTERACTIONS *
882 **************************/
884 r10 = _mm_mul_ps(rsq10,rinv10);
885 r10 = _mm_andnot_ps(dummy_mask,r10);
887 /* EWALD ELECTROSTATICS */
889 /* Analytical PME correction */
890 zeta2 = _mm_mul_ps(beta2,rsq10);
891 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
892 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
893 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
894 felec = _mm_mul_ps(qq10,felec);
895 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
896 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
897 velec = _mm_mul_ps(qq10,velec);
899 /* Update potential sum for this i atom from the interaction with this j atom. */
900 velec = _mm_andnot_ps(dummy_mask,velec);
901 velecsum = _mm_add_ps(velecsum,velec);
905 fscal = _mm_andnot_ps(dummy_mask,fscal);
907 /* Update vectorial force */
908 fix1 = _mm_macc_ps(dx10,fscal,fix1);
909 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
910 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
912 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
913 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
914 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
916 /**************************
917 * CALCULATE INTERACTIONS *
918 **************************/
920 r11 = _mm_mul_ps(rsq11,rinv11);
921 r11 = _mm_andnot_ps(dummy_mask,r11);
923 /* EWALD ELECTROSTATICS */
925 /* Analytical PME correction */
926 zeta2 = _mm_mul_ps(beta2,rsq11);
927 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
928 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
929 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
930 felec = _mm_mul_ps(qq11,felec);
931 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
932 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
933 velec = _mm_mul_ps(qq11,velec);
935 /* Update potential sum for this i atom from the interaction with this j atom. */
936 velec = _mm_andnot_ps(dummy_mask,velec);
937 velecsum = _mm_add_ps(velecsum,velec);
941 fscal = _mm_andnot_ps(dummy_mask,fscal);
943 /* Update vectorial force */
944 fix1 = _mm_macc_ps(dx11,fscal,fix1);
945 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
946 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
948 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
949 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
950 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
952 /**************************
953 * CALCULATE INTERACTIONS *
954 **************************/
956 r12 = _mm_mul_ps(rsq12,rinv12);
957 r12 = _mm_andnot_ps(dummy_mask,r12);
959 /* EWALD ELECTROSTATICS */
961 /* Analytical PME correction */
962 zeta2 = _mm_mul_ps(beta2,rsq12);
963 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
964 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
965 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
966 felec = _mm_mul_ps(qq12,felec);
967 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
968 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
969 velec = _mm_mul_ps(qq12,velec);
971 /* Update potential sum for this i atom from the interaction with this j atom. */
972 velec = _mm_andnot_ps(dummy_mask,velec);
973 velecsum = _mm_add_ps(velecsum,velec);
977 fscal = _mm_andnot_ps(dummy_mask,fscal);
979 /* Update vectorial force */
980 fix1 = _mm_macc_ps(dx12,fscal,fix1);
981 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
982 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
984 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
985 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
986 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
988 /**************************
989 * CALCULATE INTERACTIONS *
990 **************************/
992 r20 = _mm_mul_ps(rsq20,rinv20);
993 r20 = _mm_andnot_ps(dummy_mask,r20);
995 /* EWALD ELECTROSTATICS */
997 /* Analytical PME correction */
998 zeta2 = _mm_mul_ps(beta2,rsq20);
999 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
1000 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1001 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1002 felec = _mm_mul_ps(qq20,felec);
1003 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1004 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
1005 velec = _mm_mul_ps(qq20,velec);
1007 /* Update potential sum for this i atom from the interaction with this j atom. */
1008 velec = _mm_andnot_ps(dummy_mask,velec);
1009 velecsum = _mm_add_ps(velecsum,velec);
1013 fscal = _mm_andnot_ps(dummy_mask,fscal);
1015 /* Update vectorial force */
1016 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1017 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1018 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1020 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1021 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1022 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1024 /**************************
1025 * CALCULATE INTERACTIONS *
1026 **************************/
1028 r21 = _mm_mul_ps(rsq21,rinv21);
1029 r21 = _mm_andnot_ps(dummy_mask,r21);
1031 /* EWALD ELECTROSTATICS */
1033 /* Analytical PME correction */
1034 zeta2 = _mm_mul_ps(beta2,rsq21);
1035 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1036 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1037 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1038 felec = _mm_mul_ps(qq21,felec);
1039 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1040 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
1041 velec = _mm_mul_ps(qq21,velec);
1043 /* Update potential sum for this i atom from the interaction with this j atom. */
1044 velec = _mm_andnot_ps(dummy_mask,velec);
1045 velecsum = _mm_add_ps(velecsum,velec);
1049 fscal = _mm_andnot_ps(dummy_mask,fscal);
1051 /* Update vectorial force */
1052 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1053 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1054 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1056 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1057 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1058 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1060 /**************************
1061 * CALCULATE INTERACTIONS *
1062 **************************/
1064 r22 = _mm_mul_ps(rsq22,rinv22);
1065 r22 = _mm_andnot_ps(dummy_mask,r22);
1067 /* EWALD ELECTROSTATICS */
1069 /* Analytical PME correction */
1070 zeta2 = _mm_mul_ps(beta2,rsq22);
1071 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1072 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1073 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1074 felec = _mm_mul_ps(qq22,felec);
1075 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1076 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
1077 velec = _mm_mul_ps(qq22,velec);
1079 /* Update potential sum for this i atom from the interaction with this j atom. */
1080 velec = _mm_andnot_ps(dummy_mask,velec);
1081 velecsum = _mm_add_ps(velecsum,velec);
1085 fscal = _mm_andnot_ps(dummy_mask,fscal);
1087 /* Update vectorial force */
1088 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1089 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1090 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1092 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1093 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1094 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1096 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1097 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1098 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1099 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1101 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1102 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1104 /* Inner loop uses 304 flops */
1107 /* End of innermost loop */
1109 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1110 f+i_coord_offset,fshift+i_shift_offset);
1113 /* Update potential energies */
1114 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1115 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1117 /* Increment number of inner iterations */
1118 inneriter += j_index_end - j_index_start;
1120 /* Outer loop uses 20 flops */
1123 /* Increment number of outer iterations */
1126 /* Update outer/inner flops */
1128 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*304);
1131 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3W3_F_avx_128_fma_single
1132 * Electrostatics interaction: Ewald
1133 * VdW interaction: CubicSplineTable
1134 * Geometry: Water3-Water3
1135 * Calculate force/pot: Force
1138 nb_kernel_ElecEw_VdwCSTab_GeomW3W3_F_avx_128_fma_single
1139 (t_nblist * gmx_restrict nlist,
1140 rvec * gmx_restrict xx,
1141 rvec * gmx_restrict ff,
1142 t_forcerec * gmx_restrict fr,
1143 t_mdatoms * gmx_restrict mdatoms,
1144 nb_kernel_data_t * gmx_restrict kernel_data,
1145 t_nrnb * gmx_restrict nrnb)
1147 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1148 * just 0 for non-waters.
1149 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1150 * jnr indices corresponding to data put in the four positions in the SIMD register.
1152 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1153 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1154 int jnrA,jnrB,jnrC,jnrD;
1155 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1156 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1157 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1158 real rcutoff_scalar;
1159 real *shiftvec,*fshift,*x,*f;
1160 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1161 real scratch[4*DIM];
1162 __m128 fscal,rcutoff,rcutoff2,jidxall;
1164 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1166 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1168 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1169 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1170 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1171 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1172 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1173 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1174 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1175 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1176 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1177 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1178 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1179 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1180 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1181 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1182 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1183 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1184 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1187 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1190 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1191 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1193 __m128i ifour = _mm_set1_epi32(4);
1194 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
1197 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1198 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1200 __m128 dummy_mask,cutoff_mask;
1201 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1202 __m128 one = _mm_set1_ps(1.0);
1203 __m128 two = _mm_set1_ps(2.0);
1209 jindex = nlist->jindex;
1211 shiftidx = nlist->shift;
1213 shiftvec = fr->shift_vec[0];
1214 fshift = fr->fshift[0];
1215 facel = _mm_set1_ps(fr->epsfac);
1216 charge = mdatoms->chargeA;
1217 nvdwtype = fr->ntype;
1218 vdwparam = fr->nbfp;
1219 vdwtype = mdatoms->typeA;
1221 vftab = kernel_data->table_vdw->data;
1222 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
1224 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1225 beta = _mm_set1_ps(fr->ic->ewaldcoeff);
1226 beta2 = _mm_mul_ps(beta,beta);
1227 beta3 = _mm_mul_ps(beta,beta2);
1228 ewtab = fr->ic->tabq_coul_F;
1229 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1230 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1232 /* Setup water-specific parameters */
1233 inr = nlist->iinr[0];
1234 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1235 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1236 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1237 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1239 jq0 = _mm_set1_ps(charge[inr+0]);
1240 jq1 = _mm_set1_ps(charge[inr+1]);
1241 jq2 = _mm_set1_ps(charge[inr+2]);
1242 vdwjidx0A = 2*vdwtype[inr+0];
1243 qq00 = _mm_mul_ps(iq0,jq0);
1244 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1245 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1246 qq01 = _mm_mul_ps(iq0,jq1);
1247 qq02 = _mm_mul_ps(iq0,jq2);
1248 qq10 = _mm_mul_ps(iq1,jq0);
1249 qq11 = _mm_mul_ps(iq1,jq1);
1250 qq12 = _mm_mul_ps(iq1,jq2);
1251 qq20 = _mm_mul_ps(iq2,jq0);
1252 qq21 = _mm_mul_ps(iq2,jq1);
1253 qq22 = _mm_mul_ps(iq2,jq2);
1255 /* Avoid stupid compiler warnings */
1256 jnrA = jnrB = jnrC = jnrD = 0;
1257 j_coord_offsetA = 0;
1258 j_coord_offsetB = 0;
1259 j_coord_offsetC = 0;
1260 j_coord_offsetD = 0;
1265 for(iidx=0;iidx<4*DIM;iidx++)
1267 scratch[iidx] = 0.0;
1270 /* Start outer loop over neighborlists */
1271 for(iidx=0; iidx<nri; iidx++)
1273 /* Load shift vector for this list */
1274 i_shift_offset = DIM*shiftidx[iidx];
1276 /* Load limits for loop over neighbors */
1277 j_index_start = jindex[iidx];
1278 j_index_end = jindex[iidx+1];
1280 /* Get outer coordinate index */
1282 i_coord_offset = DIM*inr;
1284 /* Load i particle coords and add shift vector */
1285 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1286 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1288 fix0 = _mm_setzero_ps();
1289 fiy0 = _mm_setzero_ps();
1290 fiz0 = _mm_setzero_ps();
1291 fix1 = _mm_setzero_ps();
1292 fiy1 = _mm_setzero_ps();
1293 fiz1 = _mm_setzero_ps();
1294 fix2 = _mm_setzero_ps();
1295 fiy2 = _mm_setzero_ps();
1296 fiz2 = _mm_setzero_ps();
1298 /* Start inner kernel loop */
1299 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1302 /* Get j neighbor index, and coordinate index */
1304 jnrB = jjnr[jidx+1];
1305 jnrC = jjnr[jidx+2];
1306 jnrD = jjnr[jidx+3];
1307 j_coord_offsetA = DIM*jnrA;
1308 j_coord_offsetB = DIM*jnrB;
1309 j_coord_offsetC = DIM*jnrC;
1310 j_coord_offsetD = DIM*jnrD;
1312 /* load j atom coordinates */
1313 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1314 x+j_coord_offsetC,x+j_coord_offsetD,
1315 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1317 /* Calculate displacement vector */
1318 dx00 = _mm_sub_ps(ix0,jx0);
1319 dy00 = _mm_sub_ps(iy0,jy0);
1320 dz00 = _mm_sub_ps(iz0,jz0);
1321 dx01 = _mm_sub_ps(ix0,jx1);
1322 dy01 = _mm_sub_ps(iy0,jy1);
1323 dz01 = _mm_sub_ps(iz0,jz1);
1324 dx02 = _mm_sub_ps(ix0,jx2);
1325 dy02 = _mm_sub_ps(iy0,jy2);
1326 dz02 = _mm_sub_ps(iz0,jz2);
1327 dx10 = _mm_sub_ps(ix1,jx0);
1328 dy10 = _mm_sub_ps(iy1,jy0);
1329 dz10 = _mm_sub_ps(iz1,jz0);
1330 dx11 = _mm_sub_ps(ix1,jx1);
1331 dy11 = _mm_sub_ps(iy1,jy1);
1332 dz11 = _mm_sub_ps(iz1,jz1);
1333 dx12 = _mm_sub_ps(ix1,jx2);
1334 dy12 = _mm_sub_ps(iy1,jy2);
1335 dz12 = _mm_sub_ps(iz1,jz2);
1336 dx20 = _mm_sub_ps(ix2,jx0);
1337 dy20 = _mm_sub_ps(iy2,jy0);
1338 dz20 = _mm_sub_ps(iz2,jz0);
1339 dx21 = _mm_sub_ps(ix2,jx1);
1340 dy21 = _mm_sub_ps(iy2,jy1);
1341 dz21 = _mm_sub_ps(iz2,jz1);
1342 dx22 = _mm_sub_ps(ix2,jx2);
1343 dy22 = _mm_sub_ps(iy2,jy2);
1344 dz22 = _mm_sub_ps(iz2,jz2);
1346 /* Calculate squared distance and things based on it */
1347 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1348 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1349 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1350 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1351 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1352 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1353 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1354 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1355 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1357 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1358 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1359 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1360 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1361 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1362 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1363 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1364 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1365 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1367 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1368 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1369 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1370 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1371 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1372 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1373 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1374 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1375 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1377 fjx0 = _mm_setzero_ps();
1378 fjy0 = _mm_setzero_ps();
1379 fjz0 = _mm_setzero_ps();
1380 fjx1 = _mm_setzero_ps();
1381 fjy1 = _mm_setzero_ps();
1382 fjz1 = _mm_setzero_ps();
1383 fjx2 = _mm_setzero_ps();
1384 fjy2 = _mm_setzero_ps();
1385 fjz2 = _mm_setzero_ps();
1387 /**************************
1388 * CALCULATE INTERACTIONS *
1389 **************************/
1391 r00 = _mm_mul_ps(rsq00,rinv00);
1393 /* Calculate table index by multiplying r with table scale and truncate to integer */
1394 rt = _mm_mul_ps(r00,vftabscale);
1395 vfitab = _mm_cvttps_epi32(rt);
1397 vfeps = _mm_frcz_ps(rt);
1399 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1401 twovfeps = _mm_add_ps(vfeps,vfeps);
1402 vfitab = _mm_slli_epi32(vfitab,3);
1404 /* EWALD ELECTROSTATICS */
1406 /* Analytical PME correction */
1407 zeta2 = _mm_mul_ps(beta2,rsq00);
1408 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
1409 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1410 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1411 felec = _mm_mul_ps(qq00,felec);
1413 /* CUBIC SPLINE TABLE DISPERSION */
1414 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1415 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1416 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1417 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1418 _MM_TRANSPOSE4_PS(Y,F,G,H);
1419 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1420 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1421 fvdw6 = _mm_mul_ps(c6_00,FF);
1423 /* CUBIC SPLINE TABLE REPULSION */
1424 vfitab = _mm_add_epi32(vfitab,ifour);
1425 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1426 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1427 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1428 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1429 _MM_TRANSPOSE4_PS(Y,F,G,H);
1430 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1431 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1432 fvdw12 = _mm_mul_ps(c12_00,FF);
1433 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1435 fscal = _mm_add_ps(felec,fvdw);
1437 /* Update vectorial force */
1438 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1439 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1440 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1442 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1443 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1444 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1446 /**************************
1447 * CALCULATE INTERACTIONS *
1448 **************************/
1450 r01 = _mm_mul_ps(rsq01,rinv01);
1452 /* EWALD ELECTROSTATICS */
1454 /* Analytical PME correction */
1455 zeta2 = _mm_mul_ps(beta2,rsq01);
1456 rinv3 = _mm_mul_ps(rinvsq01,rinv01);
1457 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1458 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1459 felec = _mm_mul_ps(qq01,felec);
1463 /* Update vectorial force */
1464 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1465 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1466 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1468 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1469 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1470 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1472 /**************************
1473 * CALCULATE INTERACTIONS *
1474 **************************/
1476 r02 = _mm_mul_ps(rsq02,rinv02);
1478 /* EWALD ELECTROSTATICS */
1480 /* Analytical PME correction */
1481 zeta2 = _mm_mul_ps(beta2,rsq02);
1482 rinv3 = _mm_mul_ps(rinvsq02,rinv02);
1483 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1484 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1485 felec = _mm_mul_ps(qq02,felec);
1489 /* Update vectorial force */
1490 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1491 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1492 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1494 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1495 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1496 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1498 /**************************
1499 * CALCULATE INTERACTIONS *
1500 **************************/
1502 r10 = _mm_mul_ps(rsq10,rinv10);
1504 /* EWALD ELECTROSTATICS */
1506 /* Analytical PME correction */
1507 zeta2 = _mm_mul_ps(beta2,rsq10);
1508 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
1509 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1510 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1511 felec = _mm_mul_ps(qq10,felec);
1515 /* Update vectorial force */
1516 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1517 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1518 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1520 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1521 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1522 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1524 /**************************
1525 * CALCULATE INTERACTIONS *
1526 **************************/
1528 r11 = _mm_mul_ps(rsq11,rinv11);
1530 /* EWALD ELECTROSTATICS */
1532 /* Analytical PME correction */
1533 zeta2 = _mm_mul_ps(beta2,rsq11);
1534 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1535 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1536 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1537 felec = _mm_mul_ps(qq11,felec);
1541 /* Update vectorial force */
1542 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1543 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1544 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1546 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1547 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1548 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1550 /**************************
1551 * CALCULATE INTERACTIONS *
1552 **************************/
1554 r12 = _mm_mul_ps(rsq12,rinv12);
1556 /* EWALD ELECTROSTATICS */
1558 /* Analytical PME correction */
1559 zeta2 = _mm_mul_ps(beta2,rsq12);
1560 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1561 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1562 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1563 felec = _mm_mul_ps(qq12,felec);
1567 /* Update vectorial force */
1568 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1569 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1570 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1572 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1573 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1574 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1576 /**************************
1577 * CALCULATE INTERACTIONS *
1578 **************************/
1580 r20 = _mm_mul_ps(rsq20,rinv20);
1582 /* EWALD ELECTROSTATICS */
1584 /* Analytical PME correction */
1585 zeta2 = _mm_mul_ps(beta2,rsq20);
1586 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
1587 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1588 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1589 felec = _mm_mul_ps(qq20,felec);
1593 /* Update vectorial force */
1594 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1595 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1596 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1598 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1599 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1600 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1602 /**************************
1603 * CALCULATE INTERACTIONS *
1604 **************************/
1606 r21 = _mm_mul_ps(rsq21,rinv21);
1608 /* EWALD ELECTROSTATICS */
1610 /* Analytical PME correction */
1611 zeta2 = _mm_mul_ps(beta2,rsq21);
1612 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1613 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1614 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1615 felec = _mm_mul_ps(qq21,felec);
1619 /* Update vectorial force */
1620 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1621 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1622 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1624 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1625 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1626 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1628 /**************************
1629 * CALCULATE INTERACTIONS *
1630 **************************/
1632 r22 = _mm_mul_ps(rsq22,rinv22);
1634 /* EWALD ELECTROSTATICS */
1636 /* Analytical PME correction */
1637 zeta2 = _mm_mul_ps(beta2,rsq22);
1638 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1639 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1640 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1641 felec = _mm_mul_ps(qq22,felec);
1645 /* Update vectorial force */
1646 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1647 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1648 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1650 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1651 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1652 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1654 fjptrA = f+j_coord_offsetA;
1655 fjptrB = f+j_coord_offsetB;
1656 fjptrC = f+j_coord_offsetC;
1657 fjptrD = f+j_coord_offsetD;
1659 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1660 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1662 /* Inner loop uses 278 flops */
1665 if(jidx<j_index_end)
1668 /* Get j neighbor index, and coordinate index */
1669 jnrlistA = jjnr[jidx];
1670 jnrlistB = jjnr[jidx+1];
1671 jnrlistC = jjnr[jidx+2];
1672 jnrlistD = jjnr[jidx+3];
1673 /* Sign of each element will be negative for non-real atoms.
1674 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1675 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1677 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1678 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1679 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1680 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1681 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1682 j_coord_offsetA = DIM*jnrA;
1683 j_coord_offsetB = DIM*jnrB;
1684 j_coord_offsetC = DIM*jnrC;
1685 j_coord_offsetD = DIM*jnrD;
1687 /* load j atom coordinates */
1688 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1689 x+j_coord_offsetC,x+j_coord_offsetD,
1690 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1692 /* Calculate displacement vector */
1693 dx00 = _mm_sub_ps(ix0,jx0);
1694 dy00 = _mm_sub_ps(iy0,jy0);
1695 dz00 = _mm_sub_ps(iz0,jz0);
1696 dx01 = _mm_sub_ps(ix0,jx1);
1697 dy01 = _mm_sub_ps(iy0,jy1);
1698 dz01 = _mm_sub_ps(iz0,jz1);
1699 dx02 = _mm_sub_ps(ix0,jx2);
1700 dy02 = _mm_sub_ps(iy0,jy2);
1701 dz02 = _mm_sub_ps(iz0,jz2);
1702 dx10 = _mm_sub_ps(ix1,jx0);
1703 dy10 = _mm_sub_ps(iy1,jy0);
1704 dz10 = _mm_sub_ps(iz1,jz0);
1705 dx11 = _mm_sub_ps(ix1,jx1);
1706 dy11 = _mm_sub_ps(iy1,jy1);
1707 dz11 = _mm_sub_ps(iz1,jz1);
1708 dx12 = _mm_sub_ps(ix1,jx2);
1709 dy12 = _mm_sub_ps(iy1,jy2);
1710 dz12 = _mm_sub_ps(iz1,jz2);
1711 dx20 = _mm_sub_ps(ix2,jx0);
1712 dy20 = _mm_sub_ps(iy2,jy0);
1713 dz20 = _mm_sub_ps(iz2,jz0);
1714 dx21 = _mm_sub_ps(ix2,jx1);
1715 dy21 = _mm_sub_ps(iy2,jy1);
1716 dz21 = _mm_sub_ps(iz2,jz1);
1717 dx22 = _mm_sub_ps(ix2,jx2);
1718 dy22 = _mm_sub_ps(iy2,jy2);
1719 dz22 = _mm_sub_ps(iz2,jz2);
1721 /* Calculate squared distance and things based on it */
1722 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1723 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1724 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1725 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1726 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1727 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1728 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1729 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1730 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1732 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1733 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1734 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1735 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1736 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1737 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1738 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1739 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1740 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1742 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1743 rinvsq01 = _mm_mul_ps(rinv01,rinv01);
1744 rinvsq02 = _mm_mul_ps(rinv02,rinv02);
1745 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1746 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1747 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1748 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1749 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1750 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1752 fjx0 = _mm_setzero_ps();
1753 fjy0 = _mm_setzero_ps();
1754 fjz0 = _mm_setzero_ps();
1755 fjx1 = _mm_setzero_ps();
1756 fjy1 = _mm_setzero_ps();
1757 fjz1 = _mm_setzero_ps();
1758 fjx2 = _mm_setzero_ps();
1759 fjy2 = _mm_setzero_ps();
1760 fjz2 = _mm_setzero_ps();
1762 /**************************
1763 * CALCULATE INTERACTIONS *
1764 **************************/
1766 r00 = _mm_mul_ps(rsq00,rinv00);
1767 r00 = _mm_andnot_ps(dummy_mask,r00);
1769 /* Calculate table index by multiplying r with table scale and truncate to integer */
1770 rt = _mm_mul_ps(r00,vftabscale);
1771 vfitab = _mm_cvttps_epi32(rt);
1773 vfeps = _mm_frcz_ps(rt);
1775 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1777 twovfeps = _mm_add_ps(vfeps,vfeps);
1778 vfitab = _mm_slli_epi32(vfitab,3);
1780 /* EWALD ELECTROSTATICS */
1782 /* Analytical PME correction */
1783 zeta2 = _mm_mul_ps(beta2,rsq00);
1784 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
1785 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1786 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1787 felec = _mm_mul_ps(qq00,felec);
1789 /* CUBIC SPLINE TABLE DISPERSION */
1790 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1791 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1792 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1793 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1794 _MM_TRANSPOSE4_PS(Y,F,G,H);
1795 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1796 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1797 fvdw6 = _mm_mul_ps(c6_00,FF);
1799 /* CUBIC SPLINE TABLE REPULSION */
1800 vfitab = _mm_add_epi32(vfitab,ifour);
1801 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1802 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1803 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1804 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1805 _MM_TRANSPOSE4_PS(Y,F,G,H);
1806 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1807 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1808 fvdw12 = _mm_mul_ps(c12_00,FF);
1809 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1811 fscal = _mm_add_ps(felec,fvdw);
1813 fscal = _mm_andnot_ps(dummy_mask,fscal);
1815 /* Update vectorial force */
1816 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1817 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1818 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1820 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1821 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1822 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1824 /**************************
1825 * CALCULATE INTERACTIONS *
1826 **************************/
1828 r01 = _mm_mul_ps(rsq01,rinv01);
1829 r01 = _mm_andnot_ps(dummy_mask,r01);
1831 /* EWALD ELECTROSTATICS */
1833 /* Analytical PME correction */
1834 zeta2 = _mm_mul_ps(beta2,rsq01);
1835 rinv3 = _mm_mul_ps(rinvsq01,rinv01);
1836 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1837 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1838 felec = _mm_mul_ps(qq01,felec);
1842 fscal = _mm_andnot_ps(dummy_mask,fscal);
1844 /* Update vectorial force */
1845 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1846 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1847 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1849 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1850 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1851 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1853 /**************************
1854 * CALCULATE INTERACTIONS *
1855 **************************/
1857 r02 = _mm_mul_ps(rsq02,rinv02);
1858 r02 = _mm_andnot_ps(dummy_mask,r02);
1860 /* EWALD ELECTROSTATICS */
1862 /* Analytical PME correction */
1863 zeta2 = _mm_mul_ps(beta2,rsq02);
1864 rinv3 = _mm_mul_ps(rinvsq02,rinv02);
1865 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1866 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1867 felec = _mm_mul_ps(qq02,felec);
1871 fscal = _mm_andnot_ps(dummy_mask,fscal);
1873 /* Update vectorial force */
1874 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1875 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1876 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1878 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1879 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1880 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1882 /**************************
1883 * CALCULATE INTERACTIONS *
1884 **************************/
1886 r10 = _mm_mul_ps(rsq10,rinv10);
1887 r10 = _mm_andnot_ps(dummy_mask,r10);
1889 /* EWALD ELECTROSTATICS */
1891 /* Analytical PME correction */
1892 zeta2 = _mm_mul_ps(beta2,rsq10);
1893 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
1894 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1895 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1896 felec = _mm_mul_ps(qq10,felec);
1900 fscal = _mm_andnot_ps(dummy_mask,fscal);
1902 /* Update vectorial force */
1903 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1904 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1905 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1907 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1908 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1909 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1911 /**************************
1912 * CALCULATE INTERACTIONS *
1913 **************************/
1915 r11 = _mm_mul_ps(rsq11,rinv11);
1916 r11 = _mm_andnot_ps(dummy_mask,r11);
1918 /* EWALD ELECTROSTATICS */
1920 /* Analytical PME correction */
1921 zeta2 = _mm_mul_ps(beta2,rsq11);
1922 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1923 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1924 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1925 felec = _mm_mul_ps(qq11,felec);
1929 fscal = _mm_andnot_ps(dummy_mask,fscal);
1931 /* Update vectorial force */
1932 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1933 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1934 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1936 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1937 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1938 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1940 /**************************
1941 * CALCULATE INTERACTIONS *
1942 **************************/
1944 r12 = _mm_mul_ps(rsq12,rinv12);
1945 r12 = _mm_andnot_ps(dummy_mask,r12);
1947 /* EWALD ELECTROSTATICS */
1949 /* Analytical PME correction */
1950 zeta2 = _mm_mul_ps(beta2,rsq12);
1951 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1952 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1953 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1954 felec = _mm_mul_ps(qq12,felec);
1958 fscal = _mm_andnot_ps(dummy_mask,fscal);
1960 /* Update vectorial force */
1961 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1962 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1963 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1965 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1966 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1967 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1969 /**************************
1970 * CALCULATE INTERACTIONS *
1971 **************************/
1973 r20 = _mm_mul_ps(rsq20,rinv20);
1974 r20 = _mm_andnot_ps(dummy_mask,r20);
1976 /* EWALD ELECTROSTATICS */
1978 /* Analytical PME correction */
1979 zeta2 = _mm_mul_ps(beta2,rsq20);
1980 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
1981 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1982 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1983 felec = _mm_mul_ps(qq20,felec);
1987 fscal = _mm_andnot_ps(dummy_mask,fscal);
1989 /* Update vectorial force */
1990 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1991 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1992 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1994 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1995 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1996 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1998 /**************************
1999 * CALCULATE INTERACTIONS *
2000 **************************/
2002 r21 = _mm_mul_ps(rsq21,rinv21);
2003 r21 = _mm_andnot_ps(dummy_mask,r21);
2005 /* EWALD ELECTROSTATICS */
2007 /* Analytical PME correction */
2008 zeta2 = _mm_mul_ps(beta2,rsq21);
2009 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
2010 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2011 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2012 felec = _mm_mul_ps(qq21,felec);
2016 fscal = _mm_andnot_ps(dummy_mask,fscal);
2018 /* Update vectorial force */
2019 fix2 = _mm_macc_ps(dx21,fscal,fix2);
2020 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
2021 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
2023 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
2024 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
2025 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
2027 /**************************
2028 * CALCULATE INTERACTIONS *
2029 **************************/
2031 r22 = _mm_mul_ps(rsq22,rinv22);
2032 r22 = _mm_andnot_ps(dummy_mask,r22);
2034 /* EWALD ELECTROSTATICS */
2036 /* Analytical PME correction */
2037 zeta2 = _mm_mul_ps(beta2,rsq22);
2038 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
2039 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2040 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2041 felec = _mm_mul_ps(qq22,felec);
2045 fscal = _mm_andnot_ps(dummy_mask,fscal);
2047 /* Update vectorial force */
2048 fix2 = _mm_macc_ps(dx22,fscal,fix2);
2049 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
2050 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
2052 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
2053 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
2054 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
2056 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2057 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2058 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2059 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2061 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2062 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2064 /* Inner loop uses 287 flops */
2067 /* End of innermost loop */
2069 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2070 f+i_coord_offset,fshift+i_shift_offset);
2072 /* Increment number of inner iterations */
2073 inneriter += j_index_end - j_index_start;
2075 /* Outer loop uses 18 flops */
2078 /* Increment number of outer iterations */
2081 /* Update outer/inner flops */
2083 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*287);