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_GeomW4W4_VF_avx_128_fma_single
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_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;
76 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
77 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
78 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
79 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
80 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
81 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
82 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
83 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
84 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
85 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
86 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
87 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
88 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
89 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
90 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
91 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
92 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
93 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
94 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
95 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
98 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
101 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
102 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
104 __m128i ifour = _mm_set1_epi32(4);
105 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
108 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
109 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
111 __m128 dummy_mask,cutoff_mask;
112 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
113 __m128 one = _mm_set1_ps(1.0);
114 __m128 two = _mm_set1_ps(2.0);
120 jindex = nlist->jindex;
122 shiftidx = nlist->shift;
124 shiftvec = fr->shift_vec[0];
125 fshift = fr->fshift[0];
126 facel = _mm_set1_ps(fr->epsfac);
127 charge = mdatoms->chargeA;
128 nvdwtype = fr->ntype;
130 vdwtype = mdatoms->typeA;
132 vftab = kernel_data->table_vdw->data;
133 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
135 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
136 beta = _mm_set1_ps(fr->ic->ewaldcoeff);
137 beta2 = _mm_mul_ps(beta,beta);
138 beta3 = _mm_mul_ps(beta,beta2);
139 ewtab = fr->ic->tabq_coul_FDV0;
140 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
141 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
143 /* Setup water-specific parameters */
144 inr = nlist->iinr[0];
145 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
146 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
147 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
148 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
150 jq1 = _mm_set1_ps(charge[inr+1]);
151 jq2 = _mm_set1_ps(charge[inr+2]);
152 jq3 = _mm_set1_ps(charge[inr+3]);
153 vdwjidx0A = 2*vdwtype[inr+0];
154 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
155 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
156 qq11 = _mm_mul_ps(iq1,jq1);
157 qq12 = _mm_mul_ps(iq1,jq2);
158 qq13 = _mm_mul_ps(iq1,jq3);
159 qq21 = _mm_mul_ps(iq2,jq1);
160 qq22 = _mm_mul_ps(iq2,jq2);
161 qq23 = _mm_mul_ps(iq2,jq3);
162 qq31 = _mm_mul_ps(iq3,jq1);
163 qq32 = _mm_mul_ps(iq3,jq2);
164 qq33 = _mm_mul_ps(iq3,jq3);
166 /* Avoid stupid compiler warnings */
167 jnrA = jnrB = jnrC = jnrD = 0;
176 for(iidx=0;iidx<4*DIM;iidx++)
181 /* Start outer loop over neighborlists */
182 for(iidx=0; iidx<nri; iidx++)
184 /* Load shift vector for this list */
185 i_shift_offset = DIM*shiftidx[iidx];
187 /* Load limits for loop over neighbors */
188 j_index_start = jindex[iidx];
189 j_index_end = jindex[iidx+1];
191 /* Get outer coordinate index */
193 i_coord_offset = DIM*inr;
195 /* Load i particle coords and add shift vector */
196 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
197 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
199 fix0 = _mm_setzero_ps();
200 fiy0 = _mm_setzero_ps();
201 fiz0 = _mm_setzero_ps();
202 fix1 = _mm_setzero_ps();
203 fiy1 = _mm_setzero_ps();
204 fiz1 = _mm_setzero_ps();
205 fix2 = _mm_setzero_ps();
206 fiy2 = _mm_setzero_ps();
207 fiz2 = _mm_setzero_ps();
208 fix3 = _mm_setzero_ps();
209 fiy3 = _mm_setzero_ps();
210 fiz3 = _mm_setzero_ps();
212 /* Reset potential sums */
213 velecsum = _mm_setzero_ps();
214 vvdwsum = _mm_setzero_ps();
216 /* Start inner kernel loop */
217 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
220 /* Get j neighbor index, and coordinate index */
225 j_coord_offsetA = DIM*jnrA;
226 j_coord_offsetB = DIM*jnrB;
227 j_coord_offsetC = DIM*jnrC;
228 j_coord_offsetD = DIM*jnrD;
230 /* load j atom coordinates */
231 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
232 x+j_coord_offsetC,x+j_coord_offsetD,
233 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
234 &jy2,&jz2,&jx3,&jy3,&jz3);
236 /* Calculate displacement vector */
237 dx00 = _mm_sub_ps(ix0,jx0);
238 dy00 = _mm_sub_ps(iy0,jy0);
239 dz00 = _mm_sub_ps(iz0,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 dx13 = _mm_sub_ps(ix1,jx3);
247 dy13 = _mm_sub_ps(iy1,jy3);
248 dz13 = _mm_sub_ps(iz1,jz3);
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);
255 dx23 = _mm_sub_ps(ix2,jx3);
256 dy23 = _mm_sub_ps(iy2,jy3);
257 dz23 = _mm_sub_ps(iz2,jz3);
258 dx31 = _mm_sub_ps(ix3,jx1);
259 dy31 = _mm_sub_ps(iy3,jy1);
260 dz31 = _mm_sub_ps(iz3,jz1);
261 dx32 = _mm_sub_ps(ix3,jx2);
262 dy32 = _mm_sub_ps(iy3,jy2);
263 dz32 = _mm_sub_ps(iz3,jz2);
264 dx33 = _mm_sub_ps(ix3,jx3);
265 dy33 = _mm_sub_ps(iy3,jy3);
266 dz33 = _mm_sub_ps(iz3,jz3);
268 /* Calculate squared distance and things based on it */
269 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
270 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
271 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
272 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
273 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
274 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
275 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
276 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
277 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
278 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
280 rinv00 = gmx_mm_invsqrt_ps(rsq00);
281 rinv11 = gmx_mm_invsqrt_ps(rsq11);
282 rinv12 = gmx_mm_invsqrt_ps(rsq12);
283 rinv13 = gmx_mm_invsqrt_ps(rsq13);
284 rinv21 = gmx_mm_invsqrt_ps(rsq21);
285 rinv22 = gmx_mm_invsqrt_ps(rsq22);
286 rinv23 = gmx_mm_invsqrt_ps(rsq23);
287 rinv31 = gmx_mm_invsqrt_ps(rsq31);
288 rinv32 = gmx_mm_invsqrt_ps(rsq32);
289 rinv33 = gmx_mm_invsqrt_ps(rsq33);
291 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
292 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
293 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
294 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
295 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
296 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
297 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
298 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
299 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
301 fjx0 = _mm_setzero_ps();
302 fjy0 = _mm_setzero_ps();
303 fjz0 = _mm_setzero_ps();
304 fjx1 = _mm_setzero_ps();
305 fjy1 = _mm_setzero_ps();
306 fjz1 = _mm_setzero_ps();
307 fjx2 = _mm_setzero_ps();
308 fjy2 = _mm_setzero_ps();
309 fjz2 = _mm_setzero_ps();
310 fjx3 = _mm_setzero_ps();
311 fjy3 = _mm_setzero_ps();
312 fjz3 = _mm_setzero_ps();
314 /**************************
315 * CALCULATE INTERACTIONS *
316 **************************/
318 r00 = _mm_mul_ps(rsq00,rinv00);
320 /* Calculate table index by multiplying r with table scale and truncate to integer */
321 rt = _mm_mul_ps(r00,vftabscale);
322 vfitab = _mm_cvttps_epi32(rt);
324 vfeps = _mm_frcz_ps(rt);
326 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
328 twovfeps = _mm_add_ps(vfeps,vfeps);
329 vfitab = _mm_slli_epi32(vfitab,3);
331 /* CUBIC SPLINE TABLE DISPERSION */
332 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
333 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
334 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
335 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
336 _MM_TRANSPOSE4_PS(Y,F,G,H);
337 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
338 VV = _mm_macc_ps(vfeps,Fp,Y);
339 vvdw6 = _mm_mul_ps(c6_00,VV);
340 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
341 fvdw6 = _mm_mul_ps(c6_00,FF);
343 /* CUBIC SPLINE TABLE REPULSION */
344 vfitab = _mm_add_epi32(vfitab,ifour);
345 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
346 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
347 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
348 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
349 _MM_TRANSPOSE4_PS(Y,F,G,H);
350 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
351 VV = _mm_macc_ps(vfeps,Fp,Y);
352 vvdw12 = _mm_mul_ps(c12_00,VV);
353 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
354 fvdw12 = _mm_mul_ps(c12_00,FF);
355 vvdw = _mm_add_ps(vvdw12,vvdw6);
356 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
358 /* Update potential sum for this i atom from the interaction with this j atom. */
359 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
363 /* Update vectorial force */
364 fix0 = _mm_macc_ps(dx00,fscal,fix0);
365 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
366 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
368 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
369 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
370 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
372 /**************************
373 * CALCULATE INTERACTIONS *
374 **************************/
376 r11 = _mm_mul_ps(rsq11,rinv11);
378 /* EWALD ELECTROSTATICS */
380 /* Analytical PME correction */
381 zeta2 = _mm_mul_ps(beta2,rsq11);
382 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
383 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
384 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
385 felec = _mm_mul_ps(qq11,felec);
386 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
387 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
388 velec = _mm_mul_ps(qq11,velec);
390 /* Update potential sum for this i atom from the interaction with this j atom. */
391 velecsum = _mm_add_ps(velecsum,velec);
395 /* Update vectorial force */
396 fix1 = _mm_macc_ps(dx11,fscal,fix1);
397 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
398 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
400 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
401 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
402 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
404 /**************************
405 * CALCULATE INTERACTIONS *
406 **************************/
408 r12 = _mm_mul_ps(rsq12,rinv12);
410 /* EWALD ELECTROSTATICS */
412 /* Analytical PME correction */
413 zeta2 = _mm_mul_ps(beta2,rsq12);
414 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
415 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
416 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
417 felec = _mm_mul_ps(qq12,felec);
418 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
419 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
420 velec = _mm_mul_ps(qq12,velec);
422 /* Update potential sum for this i atom from the interaction with this j atom. */
423 velecsum = _mm_add_ps(velecsum,velec);
427 /* Update vectorial force */
428 fix1 = _mm_macc_ps(dx12,fscal,fix1);
429 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
430 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
432 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
433 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
434 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
436 /**************************
437 * CALCULATE INTERACTIONS *
438 **************************/
440 r13 = _mm_mul_ps(rsq13,rinv13);
442 /* EWALD ELECTROSTATICS */
444 /* Analytical PME correction */
445 zeta2 = _mm_mul_ps(beta2,rsq13);
446 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
447 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
448 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
449 felec = _mm_mul_ps(qq13,felec);
450 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
451 velec = _mm_nmacc_ps(pmecorrV,beta,rinv13);
452 velec = _mm_mul_ps(qq13,velec);
454 /* Update potential sum for this i atom from the interaction with this j atom. */
455 velecsum = _mm_add_ps(velecsum,velec);
459 /* Update vectorial force */
460 fix1 = _mm_macc_ps(dx13,fscal,fix1);
461 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
462 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
464 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
465 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
466 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
468 /**************************
469 * CALCULATE INTERACTIONS *
470 **************************/
472 r21 = _mm_mul_ps(rsq21,rinv21);
474 /* EWALD ELECTROSTATICS */
476 /* Analytical PME correction */
477 zeta2 = _mm_mul_ps(beta2,rsq21);
478 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
479 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
480 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
481 felec = _mm_mul_ps(qq21,felec);
482 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
483 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
484 velec = _mm_mul_ps(qq21,velec);
486 /* Update potential sum for this i atom from the interaction with this j atom. */
487 velecsum = _mm_add_ps(velecsum,velec);
491 /* Update vectorial force */
492 fix2 = _mm_macc_ps(dx21,fscal,fix2);
493 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
494 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
496 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
497 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
498 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
500 /**************************
501 * CALCULATE INTERACTIONS *
502 **************************/
504 r22 = _mm_mul_ps(rsq22,rinv22);
506 /* EWALD ELECTROSTATICS */
508 /* Analytical PME correction */
509 zeta2 = _mm_mul_ps(beta2,rsq22);
510 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
511 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
512 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
513 felec = _mm_mul_ps(qq22,felec);
514 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
515 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
516 velec = _mm_mul_ps(qq22,velec);
518 /* Update potential sum for this i atom from the interaction with this j atom. */
519 velecsum = _mm_add_ps(velecsum,velec);
523 /* Update vectorial force */
524 fix2 = _mm_macc_ps(dx22,fscal,fix2);
525 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
526 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
528 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
529 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
530 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
532 /**************************
533 * CALCULATE INTERACTIONS *
534 **************************/
536 r23 = _mm_mul_ps(rsq23,rinv23);
538 /* EWALD ELECTROSTATICS */
540 /* Analytical PME correction */
541 zeta2 = _mm_mul_ps(beta2,rsq23);
542 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
543 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
544 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
545 felec = _mm_mul_ps(qq23,felec);
546 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
547 velec = _mm_nmacc_ps(pmecorrV,beta,rinv23);
548 velec = _mm_mul_ps(qq23,velec);
550 /* Update potential sum for this i atom from the interaction with this j atom. */
551 velecsum = _mm_add_ps(velecsum,velec);
555 /* Update vectorial force */
556 fix2 = _mm_macc_ps(dx23,fscal,fix2);
557 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
558 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
560 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
561 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
562 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
564 /**************************
565 * CALCULATE INTERACTIONS *
566 **************************/
568 r31 = _mm_mul_ps(rsq31,rinv31);
570 /* EWALD ELECTROSTATICS */
572 /* Analytical PME correction */
573 zeta2 = _mm_mul_ps(beta2,rsq31);
574 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
575 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
576 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
577 felec = _mm_mul_ps(qq31,felec);
578 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
579 velec = _mm_nmacc_ps(pmecorrV,beta,rinv31);
580 velec = _mm_mul_ps(qq31,velec);
582 /* Update potential sum for this i atom from the interaction with this j atom. */
583 velecsum = _mm_add_ps(velecsum,velec);
587 /* Update vectorial force */
588 fix3 = _mm_macc_ps(dx31,fscal,fix3);
589 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
590 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
592 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
593 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
594 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
596 /**************************
597 * CALCULATE INTERACTIONS *
598 **************************/
600 r32 = _mm_mul_ps(rsq32,rinv32);
602 /* EWALD ELECTROSTATICS */
604 /* Analytical PME correction */
605 zeta2 = _mm_mul_ps(beta2,rsq32);
606 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
607 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
608 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
609 felec = _mm_mul_ps(qq32,felec);
610 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
611 velec = _mm_nmacc_ps(pmecorrV,beta,rinv32);
612 velec = _mm_mul_ps(qq32,velec);
614 /* Update potential sum for this i atom from the interaction with this j atom. */
615 velecsum = _mm_add_ps(velecsum,velec);
619 /* Update vectorial force */
620 fix3 = _mm_macc_ps(dx32,fscal,fix3);
621 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
622 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
624 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
625 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
626 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
628 /**************************
629 * CALCULATE INTERACTIONS *
630 **************************/
632 r33 = _mm_mul_ps(rsq33,rinv33);
634 /* EWALD ELECTROSTATICS */
636 /* Analytical PME correction */
637 zeta2 = _mm_mul_ps(beta2,rsq33);
638 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
639 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
640 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
641 felec = _mm_mul_ps(qq33,felec);
642 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
643 velec = _mm_nmacc_ps(pmecorrV,beta,rinv33);
644 velec = _mm_mul_ps(qq33,velec);
646 /* Update potential sum for this i atom from the interaction with this j atom. */
647 velecsum = _mm_add_ps(velecsum,velec);
651 /* Update vectorial force */
652 fix3 = _mm_macc_ps(dx33,fscal,fix3);
653 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
654 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
656 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
657 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
658 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
660 fjptrA = f+j_coord_offsetA;
661 fjptrB = f+j_coord_offsetB;
662 fjptrC = f+j_coord_offsetC;
663 fjptrD = f+j_coord_offsetD;
665 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
666 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
667 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
669 /* Inner loop uses 323 flops */
675 /* Get j neighbor index, and coordinate index */
676 jnrlistA = jjnr[jidx];
677 jnrlistB = jjnr[jidx+1];
678 jnrlistC = jjnr[jidx+2];
679 jnrlistD = jjnr[jidx+3];
680 /* Sign of each element will be negative for non-real atoms.
681 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
682 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
684 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
685 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
686 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
687 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
688 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
689 j_coord_offsetA = DIM*jnrA;
690 j_coord_offsetB = DIM*jnrB;
691 j_coord_offsetC = DIM*jnrC;
692 j_coord_offsetD = DIM*jnrD;
694 /* load j atom coordinates */
695 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
696 x+j_coord_offsetC,x+j_coord_offsetD,
697 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
698 &jy2,&jz2,&jx3,&jy3,&jz3);
700 /* Calculate displacement vector */
701 dx00 = _mm_sub_ps(ix0,jx0);
702 dy00 = _mm_sub_ps(iy0,jy0);
703 dz00 = _mm_sub_ps(iz0,jz0);
704 dx11 = _mm_sub_ps(ix1,jx1);
705 dy11 = _mm_sub_ps(iy1,jy1);
706 dz11 = _mm_sub_ps(iz1,jz1);
707 dx12 = _mm_sub_ps(ix1,jx2);
708 dy12 = _mm_sub_ps(iy1,jy2);
709 dz12 = _mm_sub_ps(iz1,jz2);
710 dx13 = _mm_sub_ps(ix1,jx3);
711 dy13 = _mm_sub_ps(iy1,jy3);
712 dz13 = _mm_sub_ps(iz1,jz3);
713 dx21 = _mm_sub_ps(ix2,jx1);
714 dy21 = _mm_sub_ps(iy2,jy1);
715 dz21 = _mm_sub_ps(iz2,jz1);
716 dx22 = _mm_sub_ps(ix2,jx2);
717 dy22 = _mm_sub_ps(iy2,jy2);
718 dz22 = _mm_sub_ps(iz2,jz2);
719 dx23 = _mm_sub_ps(ix2,jx3);
720 dy23 = _mm_sub_ps(iy2,jy3);
721 dz23 = _mm_sub_ps(iz2,jz3);
722 dx31 = _mm_sub_ps(ix3,jx1);
723 dy31 = _mm_sub_ps(iy3,jy1);
724 dz31 = _mm_sub_ps(iz3,jz1);
725 dx32 = _mm_sub_ps(ix3,jx2);
726 dy32 = _mm_sub_ps(iy3,jy2);
727 dz32 = _mm_sub_ps(iz3,jz2);
728 dx33 = _mm_sub_ps(ix3,jx3);
729 dy33 = _mm_sub_ps(iy3,jy3);
730 dz33 = _mm_sub_ps(iz3,jz3);
732 /* Calculate squared distance and things based on it */
733 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
734 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
735 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
736 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
737 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
738 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
739 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
740 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
741 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
742 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
744 rinv00 = gmx_mm_invsqrt_ps(rsq00);
745 rinv11 = gmx_mm_invsqrt_ps(rsq11);
746 rinv12 = gmx_mm_invsqrt_ps(rsq12);
747 rinv13 = gmx_mm_invsqrt_ps(rsq13);
748 rinv21 = gmx_mm_invsqrt_ps(rsq21);
749 rinv22 = gmx_mm_invsqrt_ps(rsq22);
750 rinv23 = gmx_mm_invsqrt_ps(rsq23);
751 rinv31 = gmx_mm_invsqrt_ps(rsq31);
752 rinv32 = gmx_mm_invsqrt_ps(rsq32);
753 rinv33 = gmx_mm_invsqrt_ps(rsq33);
755 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
756 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
757 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
758 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
759 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
760 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
761 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
762 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
763 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
765 fjx0 = _mm_setzero_ps();
766 fjy0 = _mm_setzero_ps();
767 fjz0 = _mm_setzero_ps();
768 fjx1 = _mm_setzero_ps();
769 fjy1 = _mm_setzero_ps();
770 fjz1 = _mm_setzero_ps();
771 fjx2 = _mm_setzero_ps();
772 fjy2 = _mm_setzero_ps();
773 fjz2 = _mm_setzero_ps();
774 fjx3 = _mm_setzero_ps();
775 fjy3 = _mm_setzero_ps();
776 fjz3 = _mm_setzero_ps();
778 /**************************
779 * CALCULATE INTERACTIONS *
780 **************************/
782 r00 = _mm_mul_ps(rsq00,rinv00);
783 r00 = _mm_andnot_ps(dummy_mask,r00);
785 /* Calculate table index by multiplying r with table scale and truncate to integer */
786 rt = _mm_mul_ps(r00,vftabscale);
787 vfitab = _mm_cvttps_epi32(rt);
789 vfeps = _mm_frcz_ps(rt);
791 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
793 twovfeps = _mm_add_ps(vfeps,vfeps);
794 vfitab = _mm_slli_epi32(vfitab,3);
796 /* CUBIC SPLINE TABLE DISPERSION */
797 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
798 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
799 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
800 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
801 _MM_TRANSPOSE4_PS(Y,F,G,H);
802 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
803 VV = _mm_macc_ps(vfeps,Fp,Y);
804 vvdw6 = _mm_mul_ps(c6_00,VV);
805 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
806 fvdw6 = _mm_mul_ps(c6_00,FF);
808 /* CUBIC SPLINE TABLE REPULSION */
809 vfitab = _mm_add_epi32(vfitab,ifour);
810 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
811 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
812 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
813 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
814 _MM_TRANSPOSE4_PS(Y,F,G,H);
815 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
816 VV = _mm_macc_ps(vfeps,Fp,Y);
817 vvdw12 = _mm_mul_ps(c12_00,VV);
818 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
819 fvdw12 = _mm_mul_ps(c12_00,FF);
820 vvdw = _mm_add_ps(vvdw12,vvdw6);
821 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
823 /* Update potential sum for this i atom from the interaction with this j atom. */
824 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
825 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
829 fscal = _mm_andnot_ps(dummy_mask,fscal);
831 /* Update vectorial force */
832 fix0 = _mm_macc_ps(dx00,fscal,fix0);
833 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
834 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
836 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
837 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
838 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
840 /**************************
841 * CALCULATE INTERACTIONS *
842 **************************/
844 r11 = _mm_mul_ps(rsq11,rinv11);
845 r11 = _mm_andnot_ps(dummy_mask,r11);
847 /* EWALD ELECTROSTATICS */
849 /* Analytical PME correction */
850 zeta2 = _mm_mul_ps(beta2,rsq11);
851 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
852 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
853 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
854 felec = _mm_mul_ps(qq11,felec);
855 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
856 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
857 velec = _mm_mul_ps(qq11,velec);
859 /* Update potential sum for this i atom from the interaction with this j atom. */
860 velec = _mm_andnot_ps(dummy_mask,velec);
861 velecsum = _mm_add_ps(velecsum,velec);
865 fscal = _mm_andnot_ps(dummy_mask,fscal);
867 /* Update vectorial force */
868 fix1 = _mm_macc_ps(dx11,fscal,fix1);
869 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
870 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
872 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
873 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
874 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
876 /**************************
877 * CALCULATE INTERACTIONS *
878 **************************/
880 r12 = _mm_mul_ps(rsq12,rinv12);
881 r12 = _mm_andnot_ps(dummy_mask,r12);
883 /* EWALD ELECTROSTATICS */
885 /* Analytical PME correction */
886 zeta2 = _mm_mul_ps(beta2,rsq12);
887 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
888 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
889 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
890 felec = _mm_mul_ps(qq12,felec);
891 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
892 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
893 velec = _mm_mul_ps(qq12,velec);
895 /* Update potential sum for this i atom from the interaction with this j atom. */
896 velec = _mm_andnot_ps(dummy_mask,velec);
897 velecsum = _mm_add_ps(velecsum,velec);
901 fscal = _mm_andnot_ps(dummy_mask,fscal);
903 /* Update vectorial force */
904 fix1 = _mm_macc_ps(dx12,fscal,fix1);
905 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
906 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
908 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
909 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
910 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
912 /**************************
913 * CALCULATE INTERACTIONS *
914 **************************/
916 r13 = _mm_mul_ps(rsq13,rinv13);
917 r13 = _mm_andnot_ps(dummy_mask,r13);
919 /* EWALD ELECTROSTATICS */
921 /* Analytical PME correction */
922 zeta2 = _mm_mul_ps(beta2,rsq13);
923 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
924 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
925 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
926 felec = _mm_mul_ps(qq13,felec);
927 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
928 velec = _mm_nmacc_ps(pmecorrV,beta,rinv13);
929 velec = _mm_mul_ps(qq13,velec);
931 /* Update potential sum for this i atom from the interaction with this j atom. */
932 velec = _mm_andnot_ps(dummy_mask,velec);
933 velecsum = _mm_add_ps(velecsum,velec);
937 fscal = _mm_andnot_ps(dummy_mask,fscal);
939 /* Update vectorial force */
940 fix1 = _mm_macc_ps(dx13,fscal,fix1);
941 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
942 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
944 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
945 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
946 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
948 /**************************
949 * CALCULATE INTERACTIONS *
950 **************************/
952 r21 = _mm_mul_ps(rsq21,rinv21);
953 r21 = _mm_andnot_ps(dummy_mask,r21);
955 /* EWALD ELECTROSTATICS */
957 /* Analytical PME correction */
958 zeta2 = _mm_mul_ps(beta2,rsq21);
959 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
960 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
961 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
962 felec = _mm_mul_ps(qq21,felec);
963 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
964 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
965 velec = _mm_mul_ps(qq21,velec);
967 /* Update potential sum for this i atom from the interaction with this j atom. */
968 velec = _mm_andnot_ps(dummy_mask,velec);
969 velecsum = _mm_add_ps(velecsum,velec);
973 fscal = _mm_andnot_ps(dummy_mask,fscal);
975 /* Update vectorial force */
976 fix2 = _mm_macc_ps(dx21,fscal,fix2);
977 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
978 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
980 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
981 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
982 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
984 /**************************
985 * CALCULATE INTERACTIONS *
986 **************************/
988 r22 = _mm_mul_ps(rsq22,rinv22);
989 r22 = _mm_andnot_ps(dummy_mask,r22);
991 /* EWALD ELECTROSTATICS */
993 /* Analytical PME correction */
994 zeta2 = _mm_mul_ps(beta2,rsq22);
995 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
996 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
997 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
998 felec = _mm_mul_ps(qq22,felec);
999 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1000 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
1001 velec = _mm_mul_ps(qq22,velec);
1003 /* Update potential sum for this i atom from the interaction with this j atom. */
1004 velec = _mm_andnot_ps(dummy_mask,velec);
1005 velecsum = _mm_add_ps(velecsum,velec);
1009 fscal = _mm_andnot_ps(dummy_mask,fscal);
1011 /* Update vectorial force */
1012 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1013 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1014 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1016 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1017 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1018 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1020 /**************************
1021 * CALCULATE INTERACTIONS *
1022 **************************/
1024 r23 = _mm_mul_ps(rsq23,rinv23);
1025 r23 = _mm_andnot_ps(dummy_mask,r23);
1027 /* EWALD ELECTROSTATICS */
1029 /* Analytical PME correction */
1030 zeta2 = _mm_mul_ps(beta2,rsq23);
1031 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
1032 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1033 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1034 felec = _mm_mul_ps(qq23,felec);
1035 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1036 velec = _mm_nmacc_ps(pmecorrV,beta,rinv23);
1037 velec = _mm_mul_ps(qq23,velec);
1039 /* Update potential sum for this i atom from the interaction with this j atom. */
1040 velec = _mm_andnot_ps(dummy_mask,velec);
1041 velecsum = _mm_add_ps(velecsum,velec);
1045 fscal = _mm_andnot_ps(dummy_mask,fscal);
1047 /* Update vectorial force */
1048 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1049 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1050 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1052 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1053 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1054 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1056 /**************************
1057 * CALCULATE INTERACTIONS *
1058 **************************/
1060 r31 = _mm_mul_ps(rsq31,rinv31);
1061 r31 = _mm_andnot_ps(dummy_mask,r31);
1063 /* EWALD ELECTROSTATICS */
1065 /* Analytical PME correction */
1066 zeta2 = _mm_mul_ps(beta2,rsq31);
1067 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
1068 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1069 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1070 felec = _mm_mul_ps(qq31,felec);
1071 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1072 velec = _mm_nmacc_ps(pmecorrV,beta,rinv31);
1073 velec = _mm_mul_ps(qq31,velec);
1075 /* Update potential sum for this i atom from the interaction with this j atom. */
1076 velec = _mm_andnot_ps(dummy_mask,velec);
1077 velecsum = _mm_add_ps(velecsum,velec);
1081 fscal = _mm_andnot_ps(dummy_mask,fscal);
1083 /* Update vectorial force */
1084 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1085 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1086 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1088 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1089 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1090 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1092 /**************************
1093 * CALCULATE INTERACTIONS *
1094 **************************/
1096 r32 = _mm_mul_ps(rsq32,rinv32);
1097 r32 = _mm_andnot_ps(dummy_mask,r32);
1099 /* EWALD ELECTROSTATICS */
1101 /* Analytical PME correction */
1102 zeta2 = _mm_mul_ps(beta2,rsq32);
1103 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
1104 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1105 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1106 felec = _mm_mul_ps(qq32,felec);
1107 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1108 velec = _mm_nmacc_ps(pmecorrV,beta,rinv32);
1109 velec = _mm_mul_ps(qq32,velec);
1111 /* Update potential sum for this i atom from the interaction with this j atom. */
1112 velec = _mm_andnot_ps(dummy_mask,velec);
1113 velecsum = _mm_add_ps(velecsum,velec);
1117 fscal = _mm_andnot_ps(dummy_mask,fscal);
1119 /* Update vectorial force */
1120 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1121 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1122 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1124 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1125 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1126 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1128 /**************************
1129 * CALCULATE INTERACTIONS *
1130 **************************/
1132 r33 = _mm_mul_ps(rsq33,rinv33);
1133 r33 = _mm_andnot_ps(dummy_mask,r33);
1135 /* EWALD ELECTROSTATICS */
1137 /* Analytical PME correction */
1138 zeta2 = _mm_mul_ps(beta2,rsq33);
1139 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
1140 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1141 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1142 felec = _mm_mul_ps(qq33,felec);
1143 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1144 velec = _mm_nmacc_ps(pmecorrV,beta,rinv33);
1145 velec = _mm_mul_ps(qq33,velec);
1147 /* Update potential sum for this i atom from the interaction with this j atom. */
1148 velec = _mm_andnot_ps(dummy_mask,velec);
1149 velecsum = _mm_add_ps(velecsum,velec);
1153 fscal = _mm_andnot_ps(dummy_mask,fscal);
1155 /* Update vectorial force */
1156 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1157 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1158 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1160 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1161 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1162 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1164 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1165 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1166 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1167 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1169 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1170 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1171 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1173 /* Inner loop uses 333 flops */
1176 /* End of innermost loop */
1178 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1179 f+i_coord_offset,fshift+i_shift_offset);
1182 /* Update potential energies */
1183 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1184 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1186 /* Increment number of inner iterations */
1187 inneriter += j_index_end - j_index_start;
1189 /* Outer loop uses 26 flops */
1192 /* Increment number of outer iterations */
1195 /* Update outer/inner flops */
1197 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*333);
1200 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4W4_F_avx_128_fma_single
1201 * Electrostatics interaction: Ewald
1202 * VdW interaction: CubicSplineTable
1203 * Geometry: Water4-Water4
1204 * Calculate force/pot: Force
1207 nb_kernel_ElecEw_VdwCSTab_GeomW4W4_F_avx_128_fma_single
1208 (t_nblist * gmx_restrict nlist,
1209 rvec * gmx_restrict xx,
1210 rvec * gmx_restrict ff,
1211 t_forcerec * gmx_restrict fr,
1212 t_mdatoms * gmx_restrict mdatoms,
1213 nb_kernel_data_t * gmx_restrict kernel_data,
1214 t_nrnb * gmx_restrict nrnb)
1216 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1217 * just 0 for non-waters.
1218 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1219 * jnr indices corresponding to data put in the four positions in the SIMD register.
1221 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1222 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1223 int jnrA,jnrB,jnrC,jnrD;
1224 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1225 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1226 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1227 real rcutoff_scalar;
1228 real *shiftvec,*fshift,*x,*f;
1229 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1230 real scratch[4*DIM];
1231 __m128 fscal,rcutoff,rcutoff2,jidxall;
1233 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1235 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1237 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1239 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1240 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1241 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1242 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1243 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1244 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1245 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1246 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1247 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1248 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1249 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1250 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1251 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1252 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1253 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1254 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1255 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1256 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1257 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1258 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1261 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1264 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1265 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1267 __m128i ifour = _mm_set1_epi32(4);
1268 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
1271 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1272 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1274 __m128 dummy_mask,cutoff_mask;
1275 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1276 __m128 one = _mm_set1_ps(1.0);
1277 __m128 two = _mm_set1_ps(2.0);
1283 jindex = nlist->jindex;
1285 shiftidx = nlist->shift;
1287 shiftvec = fr->shift_vec[0];
1288 fshift = fr->fshift[0];
1289 facel = _mm_set1_ps(fr->epsfac);
1290 charge = mdatoms->chargeA;
1291 nvdwtype = fr->ntype;
1292 vdwparam = fr->nbfp;
1293 vdwtype = mdatoms->typeA;
1295 vftab = kernel_data->table_vdw->data;
1296 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
1298 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1299 beta = _mm_set1_ps(fr->ic->ewaldcoeff);
1300 beta2 = _mm_mul_ps(beta,beta);
1301 beta3 = _mm_mul_ps(beta,beta2);
1302 ewtab = fr->ic->tabq_coul_F;
1303 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1304 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1306 /* Setup water-specific parameters */
1307 inr = nlist->iinr[0];
1308 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1309 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1310 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1311 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1313 jq1 = _mm_set1_ps(charge[inr+1]);
1314 jq2 = _mm_set1_ps(charge[inr+2]);
1315 jq3 = _mm_set1_ps(charge[inr+3]);
1316 vdwjidx0A = 2*vdwtype[inr+0];
1317 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1318 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1319 qq11 = _mm_mul_ps(iq1,jq1);
1320 qq12 = _mm_mul_ps(iq1,jq2);
1321 qq13 = _mm_mul_ps(iq1,jq3);
1322 qq21 = _mm_mul_ps(iq2,jq1);
1323 qq22 = _mm_mul_ps(iq2,jq2);
1324 qq23 = _mm_mul_ps(iq2,jq3);
1325 qq31 = _mm_mul_ps(iq3,jq1);
1326 qq32 = _mm_mul_ps(iq3,jq2);
1327 qq33 = _mm_mul_ps(iq3,jq3);
1329 /* Avoid stupid compiler warnings */
1330 jnrA = jnrB = jnrC = jnrD = 0;
1331 j_coord_offsetA = 0;
1332 j_coord_offsetB = 0;
1333 j_coord_offsetC = 0;
1334 j_coord_offsetD = 0;
1339 for(iidx=0;iidx<4*DIM;iidx++)
1341 scratch[iidx] = 0.0;
1344 /* Start outer loop over neighborlists */
1345 for(iidx=0; iidx<nri; iidx++)
1347 /* Load shift vector for this list */
1348 i_shift_offset = DIM*shiftidx[iidx];
1350 /* Load limits for loop over neighbors */
1351 j_index_start = jindex[iidx];
1352 j_index_end = jindex[iidx+1];
1354 /* Get outer coordinate index */
1356 i_coord_offset = DIM*inr;
1358 /* Load i particle coords and add shift vector */
1359 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1360 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1362 fix0 = _mm_setzero_ps();
1363 fiy0 = _mm_setzero_ps();
1364 fiz0 = _mm_setzero_ps();
1365 fix1 = _mm_setzero_ps();
1366 fiy1 = _mm_setzero_ps();
1367 fiz1 = _mm_setzero_ps();
1368 fix2 = _mm_setzero_ps();
1369 fiy2 = _mm_setzero_ps();
1370 fiz2 = _mm_setzero_ps();
1371 fix3 = _mm_setzero_ps();
1372 fiy3 = _mm_setzero_ps();
1373 fiz3 = _mm_setzero_ps();
1375 /* Start inner kernel loop */
1376 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1379 /* Get j neighbor index, and coordinate index */
1381 jnrB = jjnr[jidx+1];
1382 jnrC = jjnr[jidx+2];
1383 jnrD = jjnr[jidx+3];
1384 j_coord_offsetA = DIM*jnrA;
1385 j_coord_offsetB = DIM*jnrB;
1386 j_coord_offsetC = DIM*jnrC;
1387 j_coord_offsetD = DIM*jnrD;
1389 /* load j atom coordinates */
1390 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1391 x+j_coord_offsetC,x+j_coord_offsetD,
1392 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1393 &jy2,&jz2,&jx3,&jy3,&jz3);
1395 /* Calculate displacement vector */
1396 dx00 = _mm_sub_ps(ix0,jx0);
1397 dy00 = _mm_sub_ps(iy0,jy0);
1398 dz00 = _mm_sub_ps(iz0,jz0);
1399 dx11 = _mm_sub_ps(ix1,jx1);
1400 dy11 = _mm_sub_ps(iy1,jy1);
1401 dz11 = _mm_sub_ps(iz1,jz1);
1402 dx12 = _mm_sub_ps(ix1,jx2);
1403 dy12 = _mm_sub_ps(iy1,jy2);
1404 dz12 = _mm_sub_ps(iz1,jz2);
1405 dx13 = _mm_sub_ps(ix1,jx3);
1406 dy13 = _mm_sub_ps(iy1,jy3);
1407 dz13 = _mm_sub_ps(iz1,jz3);
1408 dx21 = _mm_sub_ps(ix2,jx1);
1409 dy21 = _mm_sub_ps(iy2,jy1);
1410 dz21 = _mm_sub_ps(iz2,jz1);
1411 dx22 = _mm_sub_ps(ix2,jx2);
1412 dy22 = _mm_sub_ps(iy2,jy2);
1413 dz22 = _mm_sub_ps(iz2,jz2);
1414 dx23 = _mm_sub_ps(ix2,jx3);
1415 dy23 = _mm_sub_ps(iy2,jy3);
1416 dz23 = _mm_sub_ps(iz2,jz3);
1417 dx31 = _mm_sub_ps(ix3,jx1);
1418 dy31 = _mm_sub_ps(iy3,jy1);
1419 dz31 = _mm_sub_ps(iz3,jz1);
1420 dx32 = _mm_sub_ps(ix3,jx2);
1421 dy32 = _mm_sub_ps(iy3,jy2);
1422 dz32 = _mm_sub_ps(iz3,jz2);
1423 dx33 = _mm_sub_ps(ix3,jx3);
1424 dy33 = _mm_sub_ps(iy3,jy3);
1425 dz33 = _mm_sub_ps(iz3,jz3);
1427 /* Calculate squared distance and things based on it */
1428 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1429 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1430 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1431 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1432 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1433 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1434 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1435 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1436 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1437 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1439 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1440 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1441 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1442 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1443 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1444 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1445 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1446 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1447 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1448 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1450 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1451 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1452 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1453 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1454 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1455 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1456 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1457 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1458 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1460 fjx0 = _mm_setzero_ps();
1461 fjy0 = _mm_setzero_ps();
1462 fjz0 = _mm_setzero_ps();
1463 fjx1 = _mm_setzero_ps();
1464 fjy1 = _mm_setzero_ps();
1465 fjz1 = _mm_setzero_ps();
1466 fjx2 = _mm_setzero_ps();
1467 fjy2 = _mm_setzero_ps();
1468 fjz2 = _mm_setzero_ps();
1469 fjx3 = _mm_setzero_ps();
1470 fjy3 = _mm_setzero_ps();
1471 fjz3 = _mm_setzero_ps();
1473 /**************************
1474 * CALCULATE INTERACTIONS *
1475 **************************/
1477 r00 = _mm_mul_ps(rsq00,rinv00);
1479 /* Calculate table index by multiplying r with table scale and truncate to integer */
1480 rt = _mm_mul_ps(r00,vftabscale);
1481 vfitab = _mm_cvttps_epi32(rt);
1483 vfeps = _mm_frcz_ps(rt);
1485 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1487 twovfeps = _mm_add_ps(vfeps,vfeps);
1488 vfitab = _mm_slli_epi32(vfitab,3);
1490 /* CUBIC SPLINE TABLE DISPERSION */
1491 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1492 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1493 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1494 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1495 _MM_TRANSPOSE4_PS(Y,F,G,H);
1496 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1497 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1498 fvdw6 = _mm_mul_ps(c6_00,FF);
1500 /* CUBIC SPLINE TABLE REPULSION */
1501 vfitab = _mm_add_epi32(vfitab,ifour);
1502 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1503 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1504 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1505 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1506 _MM_TRANSPOSE4_PS(Y,F,G,H);
1507 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1508 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1509 fvdw12 = _mm_mul_ps(c12_00,FF);
1510 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1514 /* Update vectorial force */
1515 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1516 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1517 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1519 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1520 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1521 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1523 /**************************
1524 * CALCULATE INTERACTIONS *
1525 **************************/
1527 r11 = _mm_mul_ps(rsq11,rinv11);
1529 /* EWALD ELECTROSTATICS */
1531 /* Analytical PME correction */
1532 zeta2 = _mm_mul_ps(beta2,rsq11);
1533 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1534 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1535 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1536 felec = _mm_mul_ps(qq11,felec);
1540 /* Update vectorial force */
1541 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1542 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1543 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1545 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1546 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1547 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1549 /**************************
1550 * CALCULATE INTERACTIONS *
1551 **************************/
1553 r12 = _mm_mul_ps(rsq12,rinv12);
1555 /* EWALD ELECTROSTATICS */
1557 /* Analytical PME correction */
1558 zeta2 = _mm_mul_ps(beta2,rsq12);
1559 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1560 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1561 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1562 felec = _mm_mul_ps(qq12,felec);
1566 /* Update vectorial force */
1567 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1568 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1569 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1571 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1572 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1573 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1575 /**************************
1576 * CALCULATE INTERACTIONS *
1577 **************************/
1579 r13 = _mm_mul_ps(rsq13,rinv13);
1581 /* EWALD ELECTROSTATICS */
1583 /* Analytical PME correction */
1584 zeta2 = _mm_mul_ps(beta2,rsq13);
1585 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
1586 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1587 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1588 felec = _mm_mul_ps(qq13,felec);
1592 /* Update vectorial force */
1593 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1594 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1595 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1597 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1598 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1599 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1601 /**************************
1602 * CALCULATE INTERACTIONS *
1603 **************************/
1605 r21 = _mm_mul_ps(rsq21,rinv21);
1607 /* EWALD ELECTROSTATICS */
1609 /* Analytical PME correction */
1610 zeta2 = _mm_mul_ps(beta2,rsq21);
1611 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1612 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1613 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1614 felec = _mm_mul_ps(qq21,felec);
1618 /* Update vectorial force */
1619 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1620 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1621 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1623 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1624 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1625 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1627 /**************************
1628 * CALCULATE INTERACTIONS *
1629 **************************/
1631 r22 = _mm_mul_ps(rsq22,rinv22);
1633 /* EWALD ELECTROSTATICS */
1635 /* Analytical PME correction */
1636 zeta2 = _mm_mul_ps(beta2,rsq22);
1637 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1638 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1639 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1640 felec = _mm_mul_ps(qq22,felec);
1644 /* Update vectorial force */
1645 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1646 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1647 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1649 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1650 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1651 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1653 /**************************
1654 * CALCULATE INTERACTIONS *
1655 **************************/
1657 r23 = _mm_mul_ps(rsq23,rinv23);
1659 /* EWALD ELECTROSTATICS */
1661 /* Analytical PME correction */
1662 zeta2 = _mm_mul_ps(beta2,rsq23);
1663 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
1664 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1665 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1666 felec = _mm_mul_ps(qq23,felec);
1670 /* Update vectorial force */
1671 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1672 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1673 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1675 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1676 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1677 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1679 /**************************
1680 * CALCULATE INTERACTIONS *
1681 **************************/
1683 r31 = _mm_mul_ps(rsq31,rinv31);
1685 /* EWALD ELECTROSTATICS */
1687 /* Analytical PME correction */
1688 zeta2 = _mm_mul_ps(beta2,rsq31);
1689 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
1690 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1691 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1692 felec = _mm_mul_ps(qq31,felec);
1696 /* Update vectorial force */
1697 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1698 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1699 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1701 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1702 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1703 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1705 /**************************
1706 * CALCULATE INTERACTIONS *
1707 **************************/
1709 r32 = _mm_mul_ps(rsq32,rinv32);
1711 /* EWALD ELECTROSTATICS */
1713 /* Analytical PME correction */
1714 zeta2 = _mm_mul_ps(beta2,rsq32);
1715 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
1716 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1717 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1718 felec = _mm_mul_ps(qq32,felec);
1722 /* Update vectorial force */
1723 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1724 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1725 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1727 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1728 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1729 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1731 /**************************
1732 * CALCULATE INTERACTIONS *
1733 **************************/
1735 r33 = _mm_mul_ps(rsq33,rinv33);
1737 /* EWALD ELECTROSTATICS */
1739 /* Analytical PME correction */
1740 zeta2 = _mm_mul_ps(beta2,rsq33);
1741 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
1742 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1743 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1744 felec = _mm_mul_ps(qq33,felec);
1748 /* Update vectorial force */
1749 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1750 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1751 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1753 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1754 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1755 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1757 fjptrA = f+j_coord_offsetA;
1758 fjptrB = f+j_coord_offsetB;
1759 fjptrC = f+j_coord_offsetC;
1760 fjptrD = f+j_coord_offsetD;
1762 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1763 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1764 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1766 /* Inner loop uses 306 flops */
1769 if(jidx<j_index_end)
1772 /* Get j neighbor index, and coordinate index */
1773 jnrlistA = jjnr[jidx];
1774 jnrlistB = jjnr[jidx+1];
1775 jnrlistC = jjnr[jidx+2];
1776 jnrlistD = jjnr[jidx+3];
1777 /* Sign of each element will be negative for non-real atoms.
1778 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1779 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1781 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1782 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1783 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1784 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1785 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1786 j_coord_offsetA = DIM*jnrA;
1787 j_coord_offsetB = DIM*jnrB;
1788 j_coord_offsetC = DIM*jnrC;
1789 j_coord_offsetD = DIM*jnrD;
1791 /* load j atom coordinates */
1792 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1793 x+j_coord_offsetC,x+j_coord_offsetD,
1794 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1795 &jy2,&jz2,&jx3,&jy3,&jz3);
1797 /* Calculate displacement vector */
1798 dx00 = _mm_sub_ps(ix0,jx0);
1799 dy00 = _mm_sub_ps(iy0,jy0);
1800 dz00 = _mm_sub_ps(iz0,jz0);
1801 dx11 = _mm_sub_ps(ix1,jx1);
1802 dy11 = _mm_sub_ps(iy1,jy1);
1803 dz11 = _mm_sub_ps(iz1,jz1);
1804 dx12 = _mm_sub_ps(ix1,jx2);
1805 dy12 = _mm_sub_ps(iy1,jy2);
1806 dz12 = _mm_sub_ps(iz1,jz2);
1807 dx13 = _mm_sub_ps(ix1,jx3);
1808 dy13 = _mm_sub_ps(iy1,jy3);
1809 dz13 = _mm_sub_ps(iz1,jz3);
1810 dx21 = _mm_sub_ps(ix2,jx1);
1811 dy21 = _mm_sub_ps(iy2,jy1);
1812 dz21 = _mm_sub_ps(iz2,jz1);
1813 dx22 = _mm_sub_ps(ix2,jx2);
1814 dy22 = _mm_sub_ps(iy2,jy2);
1815 dz22 = _mm_sub_ps(iz2,jz2);
1816 dx23 = _mm_sub_ps(ix2,jx3);
1817 dy23 = _mm_sub_ps(iy2,jy3);
1818 dz23 = _mm_sub_ps(iz2,jz3);
1819 dx31 = _mm_sub_ps(ix3,jx1);
1820 dy31 = _mm_sub_ps(iy3,jy1);
1821 dz31 = _mm_sub_ps(iz3,jz1);
1822 dx32 = _mm_sub_ps(ix3,jx2);
1823 dy32 = _mm_sub_ps(iy3,jy2);
1824 dz32 = _mm_sub_ps(iz3,jz2);
1825 dx33 = _mm_sub_ps(ix3,jx3);
1826 dy33 = _mm_sub_ps(iy3,jy3);
1827 dz33 = _mm_sub_ps(iz3,jz3);
1829 /* Calculate squared distance and things based on it */
1830 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1831 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1832 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1833 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1834 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1835 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1836 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1837 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1838 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1839 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1841 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1842 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1843 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1844 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1845 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1846 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1847 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1848 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1849 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1850 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1852 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1853 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1854 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1855 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1856 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1857 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1858 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1859 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1860 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1862 fjx0 = _mm_setzero_ps();
1863 fjy0 = _mm_setzero_ps();
1864 fjz0 = _mm_setzero_ps();
1865 fjx1 = _mm_setzero_ps();
1866 fjy1 = _mm_setzero_ps();
1867 fjz1 = _mm_setzero_ps();
1868 fjx2 = _mm_setzero_ps();
1869 fjy2 = _mm_setzero_ps();
1870 fjz2 = _mm_setzero_ps();
1871 fjx3 = _mm_setzero_ps();
1872 fjy3 = _mm_setzero_ps();
1873 fjz3 = _mm_setzero_ps();
1875 /**************************
1876 * CALCULATE INTERACTIONS *
1877 **************************/
1879 r00 = _mm_mul_ps(rsq00,rinv00);
1880 r00 = _mm_andnot_ps(dummy_mask,r00);
1882 /* Calculate table index by multiplying r with table scale and truncate to integer */
1883 rt = _mm_mul_ps(r00,vftabscale);
1884 vfitab = _mm_cvttps_epi32(rt);
1886 vfeps = _mm_frcz_ps(rt);
1888 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1890 twovfeps = _mm_add_ps(vfeps,vfeps);
1891 vfitab = _mm_slli_epi32(vfitab,3);
1893 /* CUBIC SPLINE TABLE DISPERSION */
1894 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1895 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1896 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1897 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1898 _MM_TRANSPOSE4_PS(Y,F,G,H);
1899 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1900 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1901 fvdw6 = _mm_mul_ps(c6_00,FF);
1903 /* CUBIC SPLINE TABLE REPULSION */
1904 vfitab = _mm_add_epi32(vfitab,ifour);
1905 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1906 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1907 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1908 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1909 _MM_TRANSPOSE4_PS(Y,F,G,H);
1910 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1911 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1912 fvdw12 = _mm_mul_ps(c12_00,FF);
1913 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1917 fscal = _mm_andnot_ps(dummy_mask,fscal);
1919 /* Update vectorial force */
1920 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1921 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1922 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1924 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1925 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1926 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1928 /**************************
1929 * CALCULATE INTERACTIONS *
1930 **************************/
1932 r11 = _mm_mul_ps(rsq11,rinv11);
1933 r11 = _mm_andnot_ps(dummy_mask,r11);
1935 /* EWALD ELECTROSTATICS */
1937 /* Analytical PME correction */
1938 zeta2 = _mm_mul_ps(beta2,rsq11);
1939 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1940 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1941 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1942 felec = _mm_mul_ps(qq11,felec);
1946 fscal = _mm_andnot_ps(dummy_mask,fscal);
1948 /* Update vectorial force */
1949 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1950 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1951 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1953 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1954 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1955 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1957 /**************************
1958 * CALCULATE INTERACTIONS *
1959 **************************/
1961 r12 = _mm_mul_ps(rsq12,rinv12);
1962 r12 = _mm_andnot_ps(dummy_mask,r12);
1964 /* EWALD ELECTROSTATICS */
1966 /* Analytical PME correction */
1967 zeta2 = _mm_mul_ps(beta2,rsq12);
1968 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1969 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1970 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1971 felec = _mm_mul_ps(qq12,felec);
1975 fscal = _mm_andnot_ps(dummy_mask,fscal);
1977 /* Update vectorial force */
1978 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1979 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1980 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1982 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1983 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1984 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1986 /**************************
1987 * CALCULATE INTERACTIONS *
1988 **************************/
1990 r13 = _mm_mul_ps(rsq13,rinv13);
1991 r13 = _mm_andnot_ps(dummy_mask,r13);
1993 /* EWALD ELECTROSTATICS */
1995 /* Analytical PME correction */
1996 zeta2 = _mm_mul_ps(beta2,rsq13);
1997 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
1998 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1999 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2000 felec = _mm_mul_ps(qq13,felec);
2004 fscal = _mm_andnot_ps(dummy_mask,fscal);
2006 /* Update vectorial force */
2007 fix1 = _mm_macc_ps(dx13,fscal,fix1);
2008 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
2009 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
2011 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
2012 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
2013 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
2015 /**************************
2016 * CALCULATE INTERACTIONS *
2017 **************************/
2019 r21 = _mm_mul_ps(rsq21,rinv21);
2020 r21 = _mm_andnot_ps(dummy_mask,r21);
2022 /* EWALD ELECTROSTATICS */
2024 /* Analytical PME correction */
2025 zeta2 = _mm_mul_ps(beta2,rsq21);
2026 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
2027 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2028 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2029 felec = _mm_mul_ps(qq21,felec);
2033 fscal = _mm_andnot_ps(dummy_mask,fscal);
2035 /* Update vectorial force */
2036 fix2 = _mm_macc_ps(dx21,fscal,fix2);
2037 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
2038 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
2040 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
2041 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
2042 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
2044 /**************************
2045 * CALCULATE INTERACTIONS *
2046 **************************/
2048 r22 = _mm_mul_ps(rsq22,rinv22);
2049 r22 = _mm_andnot_ps(dummy_mask,r22);
2051 /* EWALD ELECTROSTATICS */
2053 /* Analytical PME correction */
2054 zeta2 = _mm_mul_ps(beta2,rsq22);
2055 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
2056 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2057 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2058 felec = _mm_mul_ps(qq22,felec);
2062 fscal = _mm_andnot_ps(dummy_mask,fscal);
2064 /* Update vectorial force */
2065 fix2 = _mm_macc_ps(dx22,fscal,fix2);
2066 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
2067 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
2069 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
2070 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
2071 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
2073 /**************************
2074 * CALCULATE INTERACTIONS *
2075 **************************/
2077 r23 = _mm_mul_ps(rsq23,rinv23);
2078 r23 = _mm_andnot_ps(dummy_mask,r23);
2080 /* EWALD ELECTROSTATICS */
2082 /* Analytical PME correction */
2083 zeta2 = _mm_mul_ps(beta2,rsq23);
2084 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
2085 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2086 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2087 felec = _mm_mul_ps(qq23,felec);
2091 fscal = _mm_andnot_ps(dummy_mask,fscal);
2093 /* Update vectorial force */
2094 fix2 = _mm_macc_ps(dx23,fscal,fix2);
2095 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
2096 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
2098 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
2099 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
2100 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
2102 /**************************
2103 * CALCULATE INTERACTIONS *
2104 **************************/
2106 r31 = _mm_mul_ps(rsq31,rinv31);
2107 r31 = _mm_andnot_ps(dummy_mask,r31);
2109 /* EWALD ELECTROSTATICS */
2111 /* Analytical PME correction */
2112 zeta2 = _mm_mul_ps(beta2,rsq31);
2113 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
2114 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2115 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2116 felec = _mm_mul_ps(qq31,felec);
2120 fscal = _mm_andnot_ps(dummy_mask,fscal);
2122 /* Update vectorial force */
2123 fix3 = _mm_macc_ps(dx31,fscal,fix3);
2124 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
2125 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
2127 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
2128 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
2129 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
2131 /**************************
2132 * CALCULATE INTERACTIONS *
2133 **************************/
2135 r32 = _mm_mul_ps(rsq32,rinv32);
2136 r32 = _mm_andnot_ps(dummy_mask,r32);
2138 /* EWALD ELECTROSTATICS */
2140 /* Analytical PME correction */
2141 zeta2 = _mm_mul_ps(beta2,rsq32);
2142 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
2143 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2144 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2145 felec = _mm_mul_ps(qq32,felec);
2149 fscal = _mm_andnot_ps(dummy_mask,fscal);
2151 /* Update vectorial force */
2152 fix3 = _mm_macc_ps(dx32,fscal,fix3);
2153 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
2154 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
2156 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
2157 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
2158 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
2160 /**************************
2161 * CALCULATE INTERACTIONS *
2162 **************************/
2164 r33 = _mm_mul_ps(rsq33,rinv33);
2165 r33 = _mm_andnot_ps(dummy_mask,r33);
2167 /* EWALD ELECTROSTATICS */
2169 /* Analytical PME correction */
2170 zeta2 = _mm_mul_ps(beta2,rsq33);
2171 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
2172 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2173 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2174 felec = _mm_mul_ps(qq33,felec);
2178 fscal = _mm_andnot_ps(dummy_mask,fscal);
2180 /* Update vectorial force */
2181 fix3 = _mm_macc_ps(dx33,fscal,fix3);
2182 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
2183 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
2185 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
2186 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
2187 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
2189 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2190 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2191 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2192 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2194 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2195 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2196 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2198 /* Inner loop uses 316 flops */
2201 /* End of innermost loop */
2203 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2204 f+i_coord_offset,fshift+i_shift_offset);
2206 /* Increment number of inner iterations */
2207 inneriter += j_index_end - j_index_start;
2209 /* Outer loop uses 24 flops */
2212 /* Increment number of outer iterations */
2215 /* Update outer/inner flops */
2217 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*316);