2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
36 * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
48 #include "kernelutil_x86_avx_128_fma_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW4W4_VF_avx_128_fma_single
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LJEwald
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwLJEw_GeomW4W4_VF_avx_128_fma_single
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
90 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
91 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
92 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
93 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
94 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
95 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
96 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
97 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
98 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
99 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
100 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
101 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
102 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
103 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
104 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
105 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
106 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
107 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
108 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
109 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
112 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
115 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
116 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
128 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
129 __m128 one_half = _mm_set1_ps(0.5);
130 __m128 minus_one = _mm_set1_ps(-1.0);
132 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
133 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
135 __m128 dummy_mask,cutoff_mask;
136 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
137 __m128 one = _mm_set1_ps(1.0);
138 __m128 two = _mm_set1_ps(2.0);
144 jindex = nlist->jindex;
146 shiftidx = nlist->shift;
148 shiftvec = fr->shift_vec[0];
149 fshift = fr->fshift[0];
150 facel = _mm_set1_ps(fr->epsfac);
151 charge = mdatoms->chargeA;
152 nvdwtype = fr->ntype;
154 vdwtype = mdatoms->typeA;
155 vdwgridparam = fr->ljpme_c6grid;
156 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
157 ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
158 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
160 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
161 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
162 beta2 = _mm_mul_ps(beta,beta);
163 beta3 = _mm_mul_ps(beta,beta2);
164 ewtab = fr->ic->tabq_coul_FDV0;
165 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
166 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
168 /* Setup water-specific parameters */
169 inr = nlist->iinr[0];
170 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
171 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
172 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
173 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
175 jq1 = _mm_set1_ps(charge[inr+1]);
176 jq2 = _mm_set1_ps(charge[inr+2]);
177 jq3 = _mm_set1_ps(charge[inr+3]);
178 vdwjidx0A = 2*vdwtype[inr+0];
179 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
180 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
181 c6grid_00 = _mm_set1_ps(vdwgridparam[vdwioffset0+vdwjidx0A]);
182 qq11 = _mm_mul_ps(iq1,jq1);
183 qq12 = _mm_mul_ps(iq1,jq2);
184 qq13 = _mm_mul_ps(iq1,jq3);
185 qq21 = _mm_mul_ps(iq2,jq1);
186 qq22 = _mm_mul_ps(iq2,jq2);
187 qq23 = _mm_mul_ps(iq2,jq3);
188 qq31 = _mm_mul_ps(iq3,jq1);
189 qq32 = _mm_mul_ps(iq3,jq2);
190 qq33 = _mm_mul_ps(iq3,jq3);
192 /* Avoid stupid compiler warnings */
193 jnrA = jnrB = jnrC = jnrD = 0;
202 for(iidx=0;iidx<4*DIM;iidx++)
207 /* Start outer loop over neighborlists */
208 for(iidx=0; iidx<nri; iidx++)
210 /* Load shift vector for this list */
211 i_shift_offset = DIM*shiftidx[iidx];
213 /* Load limits for loop over neighbors */
214 j_index_start = jindex[iidx];
215 j_index_end = jindex[iidx+1];
217 /* Get outer coordinate index */
219 i_coord_offset = DIM*inr;
221 /* Load i particle coords and add shift vector */
222 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
223 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
225 fix0 = _mm_setzero_ps();
226 fiy0 = _mm_setzero_ps();
227 fiz0 = _mm_setzero_ps();
228 fix1 = _mm_setzero_ps();
229 fiy1 = _mm_setzero_ps();
230 fiz1 = _mm_setzero_ps();
231 fix2 = _mm_setzero_ps();
232 fiy2 = _mm_setzero_ps();
233 fiz2 = _mm_setzero_ps();
234 fix3 = _mm_setzero_ps();
235 fiy3 = _mm_setzero_ps();
236 fiz3 = _mm_setzero_ps();
238 /* Reset potential sums */
239 velecsum = _mm_setzero_ps();
240 vvdwsum = _mm_setzero_ps();
242 /* Start inner kernel loop */
243 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
246 /* Get j neighbor index, and coordinate index */
251 j_coord_offsetA = DIM*jnrA;
252 j_coord_offsetB = DIM*jnrB;
253 j_coord_offsetC = DIM*jnrC;
254 j_coord_offsetD = DIM*jnrD;
256 /* load j atom coordinates */
257 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
258 x+j_coord_offsetC,x+j_coord_offsetD,
259 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
260 &jy2,&jz2,&jx3,&jy3,&jz3);
262 /* Calculate displacement vector */
263 dx00 = _mm_sub_ps(ix0,jx0);
264 dy00 = _mm_sub_ps(iy0,jy0);
265 dz00 = _mm_sub_ps(iz0,jz0);
266 dx11 = _mm_sub_ps(ix1,jx1);
267 dy11 = _mm_sub_ps(iy1,jy1);
268 dz11 = _mm_sub_ps(iz1,jz1);
269 dx12 = _mm_sub_ps(ix1,jx2);
270 dy12 = _mm_sub_ps(iy1,jy2);
271 dz12 = _mm_sub_ps(iz1,jz2);
272 dx13 = _mm_sub_ps(ix1,jx3);
273 dy13 = _mm_sub_ps(iy1,jy3);
274 dz13 = _mm_sub_ps(iz1,jz3);
275 dx21 = _mm_sub_ps(ix2,jx1);
276 dy21 = _mm_sub_ps(iy2,jy1);
277 dz21 = _mm_sub_ps(iz2,jz1);
278 dx22 = _mm_sub_ps(ix2,jx2);
279 dy22 = _mm_sub_ps(iy2,jy2);
280 dz22 = _mm_sub_ps(iz2,jz2);
281 dx23 = _mm_sub_ps(ix2,jx3);
282 dy23 = _mm_sub_ps(iy2,jy3);
283 dz23 = _mm_sub_ps(iz2,jz3);
284 dx31 = _mm_sub_ps(ix3,jx1);
285 dy31 = _mm_sub_ps(iy3,jy1);
286 dz31 = _mm_sub_ps(iz3,jz1);
287 dx32 = _mm_sub_ps(ix3,jx2);
288 dy32 = _mm_sub_ps(iy3,jy2);
289 dz32 = _mm_sub_ps(iz3,jz2);
290 dx33 = _mm_sub_ps(ix3,jx3);
291 dy33 = _mm_sub_ps(iy3,jy3);
292 dz33 = _mm_sub_ps(iz3,jz3);
294 /* Calculate squared distance and things based on it */
295 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
296 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
297 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
298 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
299 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
300 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
301 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
302 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
303 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
304 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
306 rinv00 = gmx_mm_invsqrt_ps(rsq00);
307 rinv11 = gmx_mm_invsqrt_ps(rsq11);
308 rinv12 = gmx_mm_invsqrt_ps(rsq12);
309 rinv13 = gmx_mm_invsqrt_ps(rsq13);
310 rinv21 = gmx_mm_invsqrt_ps(rsq21);
311 rinv22 = gmx_mm_invsqrt_ps(rsq22);
312 rinv23 = gmx_mm_invsqrt_ps(rsq23);
313 rinv31 = gmx_mm_invsqrt_ps(rsq31);
314 rinv32 = gmx_mm_invsqrt_ps(rsq32);
315 rinv33 = gmx_mm_invsqrt_ps(rsq33);
317 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
318 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
319 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
320 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
321 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
322 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
323 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
324 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
325 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
326 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
328 fjx0 = _mm_setzero_ps();
329 fjy0 = _mm_setzero_ps();
330 fjz0 = _mm_setzero_ps();
331 fjx1 = _mm_setzero_ps();
332 fjy1 = _mm_setzero_ps();
333 fjz1 = _mm_setzero_ps();
334 fjx2 = _mm_setzero_ps();
335 fjy2 = _mm_setzero_ps();
336 fjz2 = _mm_setzero_ps();
337 fjx3 = _mm_setzero_ps();
338 fjy3 = _mm_setzero_ps();
339 fjz3 = _mm_setzero_ps();
341 /**************************
342 * CALCULATE INTERACTIONS *
343 **************************/
345 r00 = _mm_mul_ps(rsq00,rinv00);
347 /* Analytical LJ-PME */
348 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
349 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
350 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
351 exponent = gmx_simd_exp_r(ewcljrsq);
352 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
353 poly = _mm_mul_ps(exponent,_mm_macc_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half,_mm_sub_ps(one,ewcljrsq)));
354 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
355 vvdw6 = _mm_mul_ps(_mm_macc_ps(-c6grid_00,_mm_sub_ps(one,poly),c6_00),rinvsix);
356 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
357 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
358 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
359 fvdw = _mm_mul_ps(_mm_add_ps(vvdw12,_mm_msub_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6),vvdw6)),rinvsq00);
361 /* Update potential sum for this i atom from the interaction with this j atom. */
362 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
366 /* Update vectorial force */
367 fix0 = _mm_macc_ps(dx00,fscal,fix0);
368 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
369 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
371 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
372 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
373 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
375 /**************************
376 * CALCULATE INTERACTIONS *
377 **************************/
379 r11 = _mm_mul_ps(rsq11,rinv11);
381 /* EWALD ELECTROSTATICS */
383 /* Analytical PME correction */
384 zeta2 = _mm_mul_ps(beta2,rsq11);
385 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
386 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
387 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
388 felec = _mm_mul_ps(qq11,felec);
389 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
390 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
391 velec = _mm_mul_ps(qq11,velec);
393 /* Update potential sum for this i atom from the interaction with this j atom. */
394 velecsum = _mm_add_ps(velecsum,velec);
398 /* Update vectorial force */
399 fix1 = _mm_macc_ps(dx11,fscal,fix1);
400 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
401 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
403 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
404 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
405 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
407 /**************************
408 * CALCULATE INTERACTIONS *
409 **************************/
411 r12 = _mm_mul_ps(rsq12,rinv12);
413 /* EWALD ELECTROSTATICS */
415 /* Analytical PME correction */
416 zeta2 = _mm_mul_ps(beta2,rsq12);
417 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
418 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
419 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
420 felec = _mm_mul_ps(qq12,felec);
421 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
422 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
423 velec = _mm_mul_ps(qq12,velec);
425 /* Update potential sum for this i atom from the interaction with this j atom. */
426 velecsum = _mm_add_ps(velecsum,velec);
430 /* Update vectorial force */
431 fix1 = _mm_macc_ps(dx12,fscal,fix1);
432 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
433 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
435 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
436 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
437 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
439 /**************************
440 * CALCULATE INTERACTIONS *
441 **************************/
443 r13 = _mm_mul_ps(rsq13,rinv13);
445 /* EWALD ELECTROSTATICS */
447 /* Analytical PME correction */
448 zeta2 = _mm_mul_ps(beta2,rsq13);
449 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
450 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
451 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
452 felec = _mm_mul_ps(qq13,felec);
453 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
454 velec = _mm_nmacc_ps(pmecorrV,beta,rinv13);
455 velec = _mm_mul_ps(qq13,velec);
457 /* Update potential sum for this i atom from the interaction with this j atom. */
458 velecsum = _mm_add_ps(velecsum,velec);
462 /* Update vectorial force */
463 fix1 = _mm_macc_ps(dx13,fscal,fix1);
464 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
465 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
467 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
468 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
469 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
471 /**************************
472 * CALCULATE INTERACTIONS *
473 **************************/
475 r21 = _mm_mul_ps(rsq21,rinv21);
477 /* EWALD ELECTROSTATICS */
479 /* Analytical PME correction */
480 zeta2 = _mm_mul_ps(beta2,rsq21);
481 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
482 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
483 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
484 felec = _mm_mul_ps(qq21,felec);
485 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
486 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
487 velec = _mm_mul_ps(qq21,velec);
489 /* Update potential sum for this i atom from the interaction with this j atom. */
490 velecsum = _mm_add_ps(velecsum,velec);
494 /* Update vectorial force */
495 fix2 = _mm_macc_ps(dx21,fscal,fix2);
496 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
497 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
499 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
500 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
501 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
503 /**************************
504 * CALCULATE INTERACTIONS *
505 **************************/
507 r22 = _mm_mul_ps(rsq22,rinv22);
509 /* EWALD ELECTROSTATICS */
511 /* Analytical PME correction */
512 zeta2 = _mm_mul_ps(beta2,rsq22);
513 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
514 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
515 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
516 felec = _mm_mul_ps(qq22,felec);
517 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
518 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
519 velec = _mm_mul_ps(qq22,velec);
521 /* Update potential sum for this i atom from the interaction with this j atom. */
522 velecsum = _mm_add_ps(velecsum,velec);
526 /* Update vectorial force */
527 fix2 = _mm_macc_ps(dx22,fscal,fix2);
528 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
529 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
531 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
532 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
533 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
535 /**************************
536 * CALCULATE INTERACTIONS *
537 **************************/
539 r23 = _mm_mul_ps(rsq23,rinv23);
541 /* EWALD ELECTROSTATICS */
543 /* Analytical PME correction */
544 zeta2 = _mm_mul_ps(beta2,rsq23);
545 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
546 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
547 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
548 felec = _mm_mul_ps(qq23,felec);
549 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
550 velec = _mm_nmacc_ps(pmecorrV,beta,rinv23);
551 velec = _mm_mul_ps(qq23,velec);
553 /* Update potential sum for this i atom from the interaction with this j atom. */
554 velecsum = _mm_add_ps(velecsum,velec);
558 /* Update vectorial force */
559 fix2 = _mm_macc_ps(dx23,fscal,fix2);
560 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
561 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
563 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
564 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
565 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
567 /**************************
568 * CALCULATE INTERACTIONS *
569 **************************/
571 r31 = _mm_mul_ps(rsq31,rinv31);
573 /* EWALD ELECTROSTATICS */
575 /* Analytical PME correction */
576 zeta2 = _mm_mul_ps(beta2,rsq31);
577 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
578 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
579 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
580 felec = _mm_mul_ps(qq31,felec);
581 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
582 velec = _mm_nmacc_ps(pmecorrV,beta,rinv31);
583 velec = _mm_mul_ps(qq31,velec);
585 /* Update potential sum for this i atom from the interaction with this j atom. */
586 velecsum = _mm_add_ps(velecsum,velec);
590 /* Update vectorial force */
591 fix3 = _mm_macc_ps(dx31,fscal,fix3);
592 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
593 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
595 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
596 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
597 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
599 /**************************
600 * CALCULATE INTERACTIONS *
601 **************************/
603 r32 = _mm_mul_ps(rsq32,rinv32);
605 /* EWALD ELECTROSTATICS */
607 /* Analytical PME correction */
608 zeta2 = _mm_mul_ps(beta2,rsq32);
609 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
610 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
611 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
612 felec = _mm_mul_ps(qq32,felec);
613 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
614 velec = _mm_nmacc_ps(pmecorrV,beta,rinv32);
615 velec = _mm_mul_ps(qq32,velec);
617 /* Update potential sum for this i atom from the interaction with this j atom. */
618 velecsum = _mm_add_ps(velecsum,velec);
622 /* Update vectorial force */
623 fix3 = _mm_macc_ps(dx32,fscal,fix3);
624 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
625 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
627 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
628 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
629 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
631 /**************************
632 * CALCULATE INTERACTIONS *
633 **************************/
635 r33 = _mm_mul_ps(rsq33,rinv33);
637 /* EWALD ELECTROSTATICS */
639 /* Analytical PME correction */
640 zeta2 = _mm_mul_ps(beta2,rsq33);
641 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
642 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
643 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
644 felec = _mm_mul_ps(qq33,felec);
645 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
646 velec = _mm_nmacc_ps(pmecorrV,beta,rinv33);
647 velec = _mm_mul_ps(qq33,velec);
649 /* Update potential sum for this i atom from the interaction with this j atom. */
650 velecsum = _mm_add_ps(velecsum,velec);
654 /* Update vectorial force */
655 fix3 = _mm_macc_ps(dx33,fscal,fix3);
656 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
657 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
659 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
660 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
661 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
663 fjptrA = f+j_coord_offsetA;
664 fjptrB = f+j_coord_offsetB;
665 fjptrC = f+j_coord_offsetC;
666 fjptrD = f+j_coord_offsetD;
668 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
669 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
670 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
672 /* Inner loop uses 314 flops */
678 /* Get j neighbor index, and coordinate index */
679 jnrlistA = jjnr[jidx];
680 jnrlistB = jjnr[jidx+1];
681 jnrlistC = jjnr[jidx+2];
682 jnrlistD = jjnr[jidx+3];
683 /* Sign of each element will be negative for non-real atoms.
684 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
685 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
687 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
688 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
689 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
690 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
691 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
692 j_coord_offsetA = DIM*jnrA;
693 j_coord_offsetB = DIM*jnrB;
694 j_coord_offsetC = DIM*jnrC;
695 j_coord_offsetD = DIM*jnrD;
697 /* load j atom coordinates */
698 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
699 x+j_coord_offsetC,x+j_coord_offsetD,
700 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
701 &jy2,&jz2,&jx3,&jy3,&jz3);
703 /* Calculate displacement vector */
704 dx00 = _mm_sub_ps(ix0,jx0);
705 dy00 = _mm_sub_ps(iy0,jy0);
706 dz00 = _mm_sub_ps(iz0,jz0);
707 dx11 = _mm_sub_ps(ix1,jx1);
708 dy11 = _mm_sub_ps(iy1,jy1);
709 dz11 = _mm_sub_ps(iz1,jz1);
710 dx12 = _mm_sub_ps(ix1,jx2);
711 dy12 = _mm_sub_ps(iy1,jy2);
712 dz12 = _mm_sub_ps(iz1,jz2);
713 dx13 = _mm_sub_ps(ix1,jx3);
714 dy13 = _mm_sub_ps(iy1,jy3);
715 dz13 = _mm_sub_ps(iz1,jz3);
716 dx21 = _mm_sub_ps(ix2,jx1);
717 dy21 = _mm_sub_ps(iy2,jy1);
718 dz21 = _mm_sub_ps(iz2,jz1);
719 dx22 = _mm_sub_ps(ix2,jx2);
720 dy22 = _mm_sub_ps(iy2,jy2);
721 dz22 = _mm_sub_ps(iz2,jz2);
722 dx23 = _mm_sub_ps(ix2,jx3);
723 dy23 = _mm_sub_ps(iy2,jy3);
724 dz23 = _mm_sub_ps(iz2,jz3);
725 dx31 = _mm_sub_ps(ix3,jx1);
726 dy31 = _mm_sub_ps(iy3,jy1);
727 dz31 = _mm_sub_ps(iz3,jz1);
728 dx32 = _mm_sub_ps(ix3,jx2);
729 dy32 = _mm_sub_ps(iy3,jy2);
730 dz32 = _mm_sub_ps(iz3,jz2);
731 dx33 = _mm_sub_ps(ix3,jx3);
732 dy33 = _mm_sub_ps(iy3,jy3);
733 dz33 = _mm_sub_ps(iz3,jz3);
735 /* Calculate squared distance and things based on it */
736 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
737 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
738 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
739 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
740 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
741 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
742 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
743 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
744 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
745 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
747 rinv00 = gmx_mm_invsqrt_ps(rsq00);
748 rinv11 = gmx_mm_invsqrt_ps(rsq11);
749 rinv12 = gmx_mm_invsqrt_ps(rsq12);
750 rinv13 = gmx_mm_invsqrt_ps(rsq13);
751 rinv21 = gmx_mm_invsqrt_ps(rsq21);
752 rinv22 = gmx_mm_invsqrt_ps(rsq22);
753 rinv23 = gmx_mm_invsqrt_ps(rsq23);
754 rinv31 = gmx_mm_invsqrt_ps(rsq31);
755 rinv32 = gmx_mm_invsqrt_ps(rsq32);
756 rinv33 = gmx_mm_invsqrt_ps(rsq33);
758 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
759 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
760 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
761 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
762 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
763 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
764 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
765 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
766 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
767 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
769 fjx0 = _mm_setzero_ps();
770 fjy0 = _mm_setzero_ps();
771 fjz0 = _mm_setzero_ps();
772 fjx1 = _mm_setzero_ps();
773 fjy1 = _mm_setzero_ps();
774 fjz1 = _mm_setzero_ps();
775 fjx2 = _mm_setzero_ps();
776 fjy2 = _mm_setzero_ps();
777 fjz2 = _mm_setzero_ps();
778 fjx3 = _mm_setzero_ps();
779 fjy3 = _mm_setzero_ps();
780 fjz3 = _mm_setzero_ps();
782 /**************************
783 * CALCULATE INTERACTIONS *
784 **************************/
786 r00 = _mm_mul_ps(rsq00,rinv00);
787 r00 = _mm_andnot_ps(dummy_mask,r00);
789 /* Analytical LJ-PME */
790 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
791 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
792 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
793 exponent = gmx_simd_exp_r(ewcljrsq);
794 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
795 poly = _mm_mul_ps(exponent,_mm_macc_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half,_mm_sub_ps(one,ewcljrsq)));
796 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
797 vvdw6 = _mm_mul_ps(_mm_macc_ps(-c6grid_00,_mm_sub_ps(one,poly),c6_00),rinvsix);
798 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
799 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
800 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
801 fvdw = _mm_mul_ps(_mm_add_ps(vvdw12,_mm_msub_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6),vvdw6)),rinvsq00);
803 /* Update potential sum for this i atom from the interaction with this j atom. */
804 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
805 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
809 fscal = _mm_andnot_ps(dummy_mask,fscal);
811 /* Update vectorial force */
812 fix0 = _mm_macc_ps(dx00,fscal,fix0);
813 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
814 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
816 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
817 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
818 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
820 /**************************
821 * CALCULATE INTERACTIONS *
822 **************************/
824 r11 = _mm_mul_ps(rsq11,rinv11);
825 r11 = _mm_andnot_ps(dummy_mask,r11);
827 /* EWALD ELECTROSTATICS */
829 /* Analytical PME correction */
830 zeta2 = _mm_mul_ps(beta2,rsq11);
831 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
832 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
833 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
834 felec = _mm_mul_ps(qq11,felec);
835 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
836 velec = _mm_nmacc_ps(pmecorrV,beta,rinv11);
837 velec = _mm_mul_ps(qq11,velec);
839 /* Update potential sum for this i atom from the interaction with this j atom. */
840 velec = _mm_andnot_ps(dummy_mask,velec);
841 velecsum = _mm_add_ps(velecsum,velec);
845 fscal = _mm_andnot_ps(dummy_mask,fscal);
847 /* Update vectorial force */
848 fix1 = _mm_macc_ps(dx11,fscal,fix1);
849 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
850 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
852 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
853 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
854 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
856 /**************************
857 * CALCULATE INTERACTIONS *
858 **************************/
860 r12 = _mm_mul_ps(rsq12,rinv12);
861 r12 = _mm_andnot_ps(dummy_mask,r12);
863 /* EWALD ELECTROSTATICS */
865 /* Analytical PME correction */
866 zeta2 = _mm_mul_ps(beta2,rsq12);
867 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
868 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
869 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
870 felec = _mm_mul_ps(qq12,felec);
871 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
872 velec = _mm_nmacc_ps(pmecorrV,beta,rinv12);
873 velec = _mm_mul_ps(qq12,velec);
875 /* Update potential sum for this i atom from the interaction with this j atom. */
876 velec = _mm_andnot_ps(dummy_mask,velec);
877 velecsum = _mm_add_ps(velecsum,velec);
881 fscal = _mm_andnot_ps(dummy_mask,fscal);
883 /* Update vectorial force */
884 fix1 = _mm_macc_ps(dx12,fscal,fix1);
885 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
886 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
888 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
889 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
890 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
892 /**************************
893 * CALCULATE INTERACTIONS *
894 **************************/
896 r13 = _mm_mul_ps(rsq13,rinv13);
897 r13 = _mm_andnot_ps(dummy_mask,r13);
899 /* EWALD ELECTROSTATICS */
901 /* Analytical PME correction */
902 zeta2 = _mm_mul_ps(beta2,rsq13);
903 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
904 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
905 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
906 felec = _mm_mul_ps(qq13,felec);
907 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
908 velec = _mm_nmacc_ps(pmecorrV,beta,rinv13);
909 velec = _mm_mul_ps(qq13,velec);
911 /* Update potential sum for this i atom from the interaction with this j atom. */
912 velec = _mm_andnot_ps(dummy_mask,velec);
913 velecsum = _mm_add_ps(velecsum,velec);
917 fscal = _mm_andnot_ps(dummy_mask,fscal);
919 /* Update vectorial force */
920 fix1 = _mm_macc_ps(dx13,fscal,fix1);
921 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
922 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
924 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
925 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
926 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
928 /**************************
929 * CALCULATE INTERACTIONS *
930 **************************/
932 r21 = _mm_mul_ps(rsq21,rinv21);
933 r21 = _mm_andnot_ps(dummy_mask,r21);
935 /* EWALD ELECTROSTATICS */
937 /* Analytical PME correction */
938 zeta2 = _mm_mul_ps(beta2,rsq21);
939 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
940 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
941 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
942 felec = _mm_mul_ps(qq21,felec);
943 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
944 velec = _mm_nmacc_ps(pmecorrV,beta,rinv21);
945 velec = _mm_mul_ps(qq21,velec);
947 /* Update potential sum for this i atom from the interaction with this j atom. */
948 velec = _mm_andnot_ps(dummy_mask,velec);
949 velecsum = _mm_add_ps(velecsum,velec);
953 fscal = _mm_andnot_ps(dummy_mask,fscal);
955 /* Update vectorial force */
956 fix2 = _mm_macc_ps(dx21,fscal,fix2);
957 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
958 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
960 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
961 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
962 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
964 /**************************
965 * CALCULATE INTERACTIONS *
966 **************************/
968 r22 = _mm_mul_ps(rsq22,rinv22);
969 r22 = _mm_andnot_ps(dummy_mask,r22);
971 /* EWALD ELECTROSTATICS */
973 /* Analytical PME correction */
974 zeta2 = _mm_mul_ps(beta2,rsq22);
975 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
976 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
977 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
978 felec = _mm_mul_ps(qq22,felec);
979 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
980 velec = _mm_nmacc_ps(pmecorrV,beta,rinv22);
981 velec = _mm_mul_ps(qq22,velec);
983 /* Update potential sum for this i atom from the interaction with this j atom. */
984 velec = _mm_andnot_ps(dummy_mask,velec);
985 velecsum = _mm_add_ps(velecsum,velec);
989 fscal = _mm_andnot_ps(dummy_mask,fscal);
991 /* Update vectorial force */
992 fix2 = _mm_macc_ps(dx22,fscal,fix2);
993 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
994 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
996 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
997 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
998 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1000 /**************************
1001 * CALCULATE INTERACTIONS *
1002 **************************/
1004 r23 = _mm_mul_ps(rsq23,rinv23);
1005 r23 = _mm_andnot_ps(dummy_mask,r23);
1007 /* EWALD ELECTROSTATICS */
1009 /* Analytical PME correction */
1010 zeta2 = _mm_mul_ps(beta2,rsq23);
1011 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
1012 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1013 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1014 felec = _mm_mul_ps(qq23,felec);
1015 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1016 velec = _mm_nmacc_ps(pmecorrV,beta,rinv23);
1017 velec = _mm_mul_ps(qq23,velec);
1019 /* Update potential sum for this i atom from the interaction with this j atom. */
1020 velec = _mm_andnot_ps(dummy_mask,velec);
1021 velecsum = _mm_add_ps(velecsum,velec);
1025 fscal = _mm_andnot_ps(dummy_mask,fscal);
1027 /* Update vectorial force */
1028 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1029 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1030 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1032 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1033 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1034 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1036 /**************************
1037 * CALCULATE INTERACTIONS *
1038 **************************/
1040 r31 = _mm_mul_ps(rsq31,rinv31);
1041 r31 = _mm_andnot_ps(dummy_mask,r31);
1043 /* EWALD ELECTROSTATICS */
1045 /* Analytical PME correction */
1046 zeta2 = _mm_mul_ps(beta2,rsq31);
1047 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
1048 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1049 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1050 felec = _mm_mul_ps(qq31,felec);
1051 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1052 velec = _mm_nmacc_ps(pmecorrV,beta,rinv31);
1053 velec = _mm_mul_ps(qq31,velec);
1055 /* Update potential sum for this i atom from the interaction with this j atom. */
1056 velec = _mm_andnot_ps(dummy_mask,velec);
1057 velecsum = _mm_add_ps(velecsum,velec);
1061 fscal = _mm_andnot_ps(dummy_mask,fscal);
1063 /* Update vectorial force */
1064 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1065 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1066 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1068 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1069 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1070 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1072 /**************************
1073 * CALCULATE INTERACTIONS *
1074 **************************/
1076 r32 = _mm_mul_ps(rsq32,rinv32);
1077 r32 = _mm_andnot_ps(dummy_mask,r32);
1079 /* EWALD ELECTROSTATICS */
1081 /* Analytical PME correction */
1082 zeta2 = _mm_mul_ps(beta2,rsq32);
1083 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
1084 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1085 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1086 felec = _mm_mul_ps(qq32,felec);
1087 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1088 velec = _mm_nmacc_ps(pmecorrV,beta,rinv32);
1089 velec = _mm_mul_ps(qq32,velec);
1091 /* Update potential sum for this i atom from the interaction with this j atom. */
1092 velec = _mm_andnot_ps(dummy_mask,velec);
1093 velecsum = _mm_add_ps(velecsum,velec);
1097 fscal = _mm_andnot_ps(dummy_mask,fscal);
1099 /* Update vectorial force */
1100 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1101 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1102 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1104 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1105 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1106 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1108 /**************************
1109 * CALCULATE INTERACTIONS *
1110 **************************/
1112 r33 = _mm_mul_ps(rsq33,rinv33);
1113 r33 = _mm_andnot_ps(dummy_mask,r33);
1115 /* EWALD ELECTROSTATICS */
1117 /* Analytical PME correction */
1118 zeta2 = _mm_mul_ps(beta2,rsq33);
1119 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
1120 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1121 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1122 felec = _mm_mul_ps(qq33,felec);
1123 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
1124 velec = _mm_nmacc_ps(pmecorrV,beta,rinv33);
1125 velec = _mm_mul_ps(qq33,velec);
1127 /* Update potential sum for this i atom from the interaction with this j atom. */
1128 velec = _mm_andnot_ps(dummy_mask,velec);
1129 velecsum = _mm_add_ps(velecsum,velec);
1133 fscal = _mm_andnot_ps(dummy_mask,fscal);
1135 /* Update vectorial force */
1136 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1137 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1138 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1140 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1141 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1142 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1144 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1145 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1146 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1147 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1149 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1150 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1151 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1153 /* Inner loop uses 324 flops */
1156 /* End of innermost loop */
1158 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1159 f+i_coord_offset,fshift+i_shift_offset);
1162 /* Update potential energies */
1163 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1164 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1166 /* Increment number of inner iterations */
1167 inneriter += j_index_end - j_index_start;
1169 /* Outer loop uses 26 flops */
1172 /* Increment number of outer iterations */
1175 /* Update outer/inner flops */
1177 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*324);
1180 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW4W4_F_avx_128_fma_single
1181 * Electrostatics interaction: Ewald
1182 * VdW interaction: LJEwald
1183 * Geometry: Water4-Water4
1184 * Calculate force/pot: Force
1187 nb_kernel_ElecEw_VdwLJEw_GeomW4W4_F_avx_128_fma_single
1188 (t_nblist * gmx_restrict nlist,
1189 rvec * gmx_restrict xx,
1190 rvec * gmx_restrict ff,
1191 t_forcerec * gmx_restrict fr,
1192 t_mdatoms * gmx_restrict mdatoms,
1193 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1194 t_nrnb * gmx_restrict nrnb)
1196 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1197 * just 0 for non-waters.
1198 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1199 * jnr indices corresponding to data put in the four positions in the SIMD register.
1201 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1202 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1203 int jnrA,jnrB,jnrC,jnrD;
1204 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1205 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1206 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1207 real rcutoff_scalar;
1208 real *shiftvec,*fshift,*x,*f;
1209 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1210 real scratch[4*DIM];
1211 __m128 fscal,rcutoff,rcutoff2,jidxall;
1213 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1215 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1217 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1219 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1220 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1221 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1222 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1223 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1224 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1225 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1226 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1227 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1228 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1229 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1230 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1231 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1232 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1233 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1234 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1235 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1236 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1237 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1238 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1241 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1244 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1245 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1257 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
1258 __m128 one_half = _mm_set1_ps(0.5);
1259 __m128 minus_one = _mm_set1_ps(-1.0);
1261 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1262 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
1264 __m128 dummy_mask,cutoff_mask;
1265 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1266 __m128 one = _mm_set1_ps(1.0);
1267 __m128 two = _mm_set1_ps(2.0);
1273 jindex = nlist->jindex;
1275 shiftidx = nlist->shift;
1277 shiftvec = fr->shift_vec[0];
1278 fshift = fr->fshift[0];
1279 facel = _mm_set1_ps(fr->epsfac);
1280 charge = mdatoms->chargeA;
1281 nvdwtype = fr->ntype;
1282 vdwparam = fr->nbfp;
1283 vdwtype = mdatoms->typeA;
1284 vdwgridparam = fr->ljpme_c6grid;
1285 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
1286 ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
1287 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
1289 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
1290 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
1291 beta2 = _mm_mul_ps(beta,beta);
1292 beta3 = _mm_mul_ps(beta,beta2);
1293 ewtab = fr->ic->tabq_coul_F;
1294 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
1295 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
1297 /* Setup water-specific parameters */
1298 inr = nlist->iinr[0];
1299 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1300 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1301 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1302 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1304 jq1 = _mm_set1_ps(charge[inr+1]);
1305 jq2 = _mm_set1_ps(charge[inr+2]);
1306 jq3 = _mm_set1_ps(charge[inr+3]);
1307 vdwjidx0A = 2*vdwtype[inr+0];
1308 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1309 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1310 c6grid_00 = _mm_set1_ps(vdwgridparam[vdwioffset0+vdwjidx0A]);
1311 qq11 = _mm_mul_ps(iq1,jq1);
1312 qq12 = _mm_mul_ps(iq1,jq2);
1313 qq13 = _mm_mul_ps(iq1,jq3);
1314 qq21 = _mm_mul_ps(iq2,jq1);
1315 qq22 = _mm_mul_ps(iq2,jq2);
1316 qq23 = _mm_mul_ps(iq2,jq3);
1317 qq31 = _mm_mul_ps(iq3,jq1);
1318 qq32 = _mm_mul_ps(iq3,jq2);
1319 qq33 = _mm_mul_ps(iq3,jq3);
1321 /* Avoid stupid compiler warnings */
1322 jnrA = jnrB = jnrC = jnrD = 0;
1323 j_coord_offsetA = 0;
1324 j_coord_offsetB = 0;
1325 j_coord_offsetC = 0;
1326 j_coord_offsetD = 0;
1331 for(iidx=0;iidx<4*DIM;iidx++)
1333 scratch[iidx] = 0.0;
1336 /* Start outer loop over neighborlists */
1337 for(iidx=0; iidx<nri; iidx++)
1339 /* Load shift vector for this list */
1340 i_shift_offset = DIM*shiftidx[iidx];
1342 /* Load limits for loop over neighbors */
1343 j_index_start = jindex[iidx];
1344 j_index_end = jindex[iidx+1];
1346 /* Get outer coordinate index */
1348 i_coord_offset = DIM*inr;
1350 /* Load i particle coords and add shift vector */
1351 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1352 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1354 fix0 = _mm_setzero_ps();
1355 fiy0 = _mm_setzero_ps();
1356 fiz0 = _mm_setzero_ps();
1357 fix1 = _mm_setzero_ps();
1358 fiy1 = _mm_setzero_ps();
1359 fiz1 = _mm_setzero_ps();
1360 fix2 = _mm_setzero_ps();
1361 fiy2 = _mm_setzero_ps();
1362 fiz2 = _mm_setzero_ps();
1363 fix3 = _mm_setzero_ps();
1364 fiy3 = _mm_setzero_ps();
1365 fiz3 = _mm_setzero_ps();
1367 /* Start inner kernel loop */
1368 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1371 /* Get j neighbor index, and coordinate index */
1373 jnrB = jjnr[jidx+1];
1374 jnrC = jjnr[jidx+2];
1375 jnrD = jjnr[jidx+3];
1376 j_coord_offsetA = DIM*jnrA;
1377 j_coord_offsetB = DIM*jnrB;
1378 j_coord_offsetC = DIM*jnrC;
1379 j_coord_offsetD = DIM*jnrD;
1381 /* load j atom coordinates */
1382 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1383 x+j_coord_offsetC,x+j_coord_offsetD,
1384 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1385 &jy2,&jz2,&jx3,&jy3,&jz3);
1387 /* Calculate displacement vector */
1388 dx00 = _mm_sub_ps(ix0,jx0);
1389 dy00 = _mm_sub_ps(iy0,jy0);
1390 dz00 = _mm_sub_ps(iz0,jz0);
1391 dx11 = _mm_sub_ps(ix1,jx1);
1392 dy11 = _mm_sub_ps(iy1,jy1);
1393 dz11 = _mm_sub_ps(iz1,jz1);
1394 dx12 = _mm_sub_ps(ix1,jx2);
1395 dy12 = _mm_sub_ps(iy1,jy2);
1396 dz12 = _mm_sub_ps(iz1,jz2);
1397 dx13 = _mm_sub_ps(ix1,jx3);
1398 dy13 = _mm_sub_ps(iy1,jy3);
1399 dz13 = _mm_sub_ps(iz1,jz3);
1400 dx21 = _mm_sub_ps(ix2,jx1);
1401 dy21 = _mm_sub_ps(iy2,jy1);
1402 dz21 = _mm_sub_ps(iz2,jz1);
1403 dx22 = _mm_sub_ps(ix2,jx2);
1404 dy22 = _mm_sub_ps(iy2,jy2);
1405 dz22 = _mm_sub_ps(iz2,jz2);
1406 dx23 = _mm_sub_ps(ix2,jx3);
1407 dy23 = _mm_sub_ps(iy2,jy3);
1408 dz23 = _mm_sub_ps(iz2,jz3);
1409 dx31 = _mm_sub_ps(ix3,jx1);
1410 dy31 = _mm_sub_ps(iy3,jy1);
1411 dz31 = _mm_sub_ps(iz3,jz1);
1412 dx32 = _mm_sub_ps(ix3,jx2);
1413 dy32 = _mm_sub_ps(iy3,jy2);
1414 dz32 = _mm_sub_ps(iz3,jz2);
1415 dx33 = _mm_sub_ps(ix3,jx3);
1416 dy33 = _mm_sub_ps(iy3,jy3);
1417 dz33 = _mm_sub_ps(iz3,jz3);
1419 /* Calculate squared distance and things based on it */
1420 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1421 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1422 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1423 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1424 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1425 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1426 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1427 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1428 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1429 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1431 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1432 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1433 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1434 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1435 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1436 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1437 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1438 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1439 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1440 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1442 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1443 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1444 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1445 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1446 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1447 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1448 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1449 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1450 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1451 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1453 fjx0 = _mm_setzero_ps();
1454 fjy0 = _mm_setzero_ps();
1455 fjz0 = _mm_setzero_ps();
1456 fjx1 = _mm_setzero_ps();
1457 fjy1 = _mm_setzero_ps();
1458 fjz1 = _mm_setzero_ps();
1459 fjx2 = _mm_setzero_ps();
1460 fjy2 = _mm_setzero_ps();
1461 fjz2 = _mm_setzero_ps();
1462 fjx3 = _mm_setzero_ps();
1463 fjy3 = _mm_setzero_ps();
1464 fjz3 = _mm_setzero_ps();
1466 /**************************
1467 * CALCULATE INTERACTIONS *
1468 **************************/
1470 r00 = _mm_mul_ps(rsq00,rinv00);
1472 /* Analytical LJ-PME */
1473 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1474 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
1475 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
1476 exponent = gmx_simd_exp_r(ewcljrsq);
1477 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1478 poly = _mm_mul_ps(exponent,_mm_macc_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half,_mm_sub_ps(one,ewcljrsq)));
1479 /* f6A = 6 * C6grid * (1 - poly) */
1480 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
1481 /* f6B = C6grid * exponent * beta^6 */
1482 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
1483 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1484 fvdw = _mm_mul_ps(_mm_macc_ps(_mm_msub_ps(c12_00,rinvsix,_mm_sub_ps(c6_00,f6A)),rinvsix,f6B),rinvsq00);
1488 /* Update vectorial force */
1489 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1490 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1491 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1493 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1494 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1495 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1497 /**************************
1498 * CALCULATE INTERACTIONS *
1499 **************************/
1501 r11 = _mm_mul_ps(rsq11,rinv11);
1503 /* EWALD ELECTROSTATICS */
1505 /* Analytical PME correction */
1506 zeta2 = _mm_mul_ps(beta2,rsq11);
1507 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1508 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1509 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1510 felec = _mm_mul_ps(qq11,felec);
1514 /* Update vectorial force */
1515 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1516 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1517 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1519 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1520 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1521 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1523 /**************************
1524 * CALCULATE INTERACTIONS *
1525 **************************/
1527 r12 = _mm_mul_ps(rsq12,rinv12);
1529 /* EWALD ELECTROSTATICS */
1531 /* Analytical PME correction */
1532 zeta2 = _mm_mul_ps(beta2,rsq12);
1533 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1534 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1535 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1536 felec = _mm_mul_ps(qq12,felec);
1540 /* Update vectorial force */
1541 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1542 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1543 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1545 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1546 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1547 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1549 /**************************
1550 * CALCULATE INTERACTIONS *
1551 **************************/
1553 r13 = _mm_mul_ps(rsq13,rinv13);
1555 /* EWALD ELECTROSTATICS */
1557 /* Analytical PME correction */
1558 zeta2 = _mm_mul_ps(beta2,rsq13);
1559 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
1560 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1561 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1562 felec = _mm_mul_ps(qq13,felec);
1566 /* Update vectorial force */
1567 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1568 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1569 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1571 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1572 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1573 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1575 /**************************
1576 * CALCULATE INTERACTIONS *
1577 **************************/
1579 r21 = _mm_mul_ps(rsq21,rinv21);
1581 /* EWALD ELECTROSTATICS */
1583 /* Analytical PME correction */
1584 zeta2 = _mm_mul_ps(beta2,rsq21);
1585 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1586 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1587 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1588 felec = _mm_mul_ps(qq21,felec);
1592 /* Update vectorial force */
1593 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1594 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1595 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1597 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1598 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1599 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1601 /**************************
1602 * CALCULATE INTERACTIONS *
1603 **************************/
1605 r22 = _mm_mul_ps(rsq22,rinv22);
1607 /* EWALD ELECTROSTATICS */
1609 /* Analytical PME correction */
1610 zeta2 = _mm_mul_ps(beta2,rsq22);
1611 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
1612 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1613 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1614 felec = _mm_mul_ps(qq22,felec);
1618 /* Update vectorial force */
1619 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1620 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1621 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1623 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1624 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1625 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1627 /**************************
1628 * CALCULATE INTERACTIONS *
1629 **************************/
1631 r23 = _mm_mul_ps(rsq23,rinv23);
1633 /* EWALD ELECTROSTATICS */
1635 /* Analytical PME correction */
1636 zeta2 = _mm_mul_ps(beta2,rsq23);
1637 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
1638 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1639 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1640 felec = _mm_mul_ps(qq23,felec);
1644 /* Update vectorial force */
1645 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1646 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1647 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1649 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1650 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1651 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1653 /**************************
1654 * CALCULATE INTERACTIONS *
1655 **************************/
1657 r31 = _mm_mul_ps(rsq31,rinv31);
1659 /* EWALD ELECTROSTATICS */
1661 /* Analytical PME correction */
1662 zeta2 = _mm_mul_ps(beta2,rsq31);
1663 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
1664 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1665 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1666 felec = _mm_mul_ps(qq31,felec);
1670 /* Update vectorial force */
1671 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1672 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1673 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1675 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1676 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1677 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1679 /**************************
1680 * CALCULATE INTERACTIONS *
1681 **************************/
1683 r32 = _mm_mul_ps(rsq32,rinv32);
1685 /* EWALD ELECTROSTATICS */
1687 /* Analytical PME correction */
1688 zeta2 = _mm_mul_ps(beta2,rsq32);
1689 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
1690 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1691 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1692 felec = _mm_mul_ps(qq32,felec);
1696 /* Update vectorial force */
1697 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1698 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1699 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1701 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1702 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1703 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1705 /**************************
1706 * CALCULATE INTERACTIONS *
1707 **************************/
1709 r33 = _mm_mul_ps(rsq33,rinv33);
1711 /* EWALD ELECTROSTATICS */
1713 /* Analytical PME correction */
1714 zeta2 = _mm_mul_ps(beta2,rsq33);
1715 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
1716 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1717 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1718 felec = _mm_mul_ps(qq33,felec);
1722 /* Update vectorial force */
1723 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1724 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1725 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1727 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1728 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1729 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1731 fjptrA = f+j_coord_offsetA;
1732 fjptrB = f+j_coord_offsetB;
1733 fjptrC = f+j_coord_offsetC;
1734 fjptrD = f+j_coord_offsetD;
1736 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1737 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1738 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1740 /* Inner loop uses 302 flops */
1743 if(jidx<j_index_end)
1746 /* Get j neighbor index, and coordinate index */
1747 jnrlistA = jjnr[jidx];
1748 jnrlistB = jjnr[jidx+1];
1749 jnrlistC = jjnr[jidx+2];
1750 jnrlistD = jjnr[jidx+3];
1751 /* Sign of each element will be negative for non-real atoms.
1752 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1753 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1755 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1756 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1757 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1758 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1759 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1760 j_coord_offsetA = DIM*jnrA;
1761 j_coord_offsetB = DIM*jnrB;
1762 j_coord_offsetC = DIM*jnrC;
1763 j_coord_offsetD = DIM*jnrD;
1765 /* load j atom coordinates */
1766 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1767 x+j_coord_offsetC,x+j_coord_offsetD,
1768 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1769 &jy2,&jz2,&jx3,&jy3,&jz3);
1771 /* Calculate displacement vector */
1772 dx00 = _mm_sub_ps(ix0,jx0);
1773 dy00 = _mm_sub_ps(iy0,jy0);
1774 dz00 = _mm_sub_ps(iz0,jz0);
1775 dx11 = _mm_sub_ps(ix1,jx1);
1776 dy11 = _mm_sub_ps(iy1,jy1);
1777 dz11 = _mm_sub_ps(iz1,jz1);
1778 dx12 = _mm_sub_ps(ix1,jx2);
1779 dy12 = _mm_sub_ps(iy1,jy2);
1780 dz12 = _mm_sub_ps(iz1,jz2);
1781 dx13 = _mm_sub_ps(ix1,jx3);
1782 dy13 = _mm_sub_ps(iy1,jy3);
1783 dz13 = _mm_sub_ps(iz1,jz3);
1784 dx21 = _mm_sub_ps(ix2,jx1);
1785 dy21 = _mm_sub_ps(iy2,jy1);
1786 dz21 = _mm_sub_ps(iz2,jz1);
1787 dx22 = _mm_sub_ps(ix2,jx2);
1788 dy22 = _mm_sub_ps(iy2,jy2);
1789 dz22 = _mm_sub_ps(iz2,jz2);
1790 dx23 = _mm_sub_ps(ix2,jx3);
1791 dy23 = _mm_sub_ps(iy2,jy3);
1792 dz23 = _mm_sub_ps(iz2,jz3);
1793 dx31 = _mm_sub_ps(ix3,jx1);
1794 dy31 = _mm_sub_ps(iy3,jy1);
1795 dz31 = _mm_sub_ps(iz3,jz1);
1796 dx32 = _mm_sub_ps(ix3,jx2);
1797 dy32 = _mm_sub_ps(iy3,jy2);
1798 dz32 = _mm_sub_ps(iz3,jz2);
1799 dx33 = _mm_sub_ps(ix3,jx3);
1800 dy33 = _mm_sub_ps(iy3,jy3);
1801 dz33 = _mm_sub_ps(iz3,jz3);
1803 /* Calculate squared distance and things based on it */
1804 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1805 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1806 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1807 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1808 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1809 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1810 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1811 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1812 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1813 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1815 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1816 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1817 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1818 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1819 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1820 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1821 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1822 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1823 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1824 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1826 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1827 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1828 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1829 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1830 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1831 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1832 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1833 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1834 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1835 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1837 fjx0 = _mm_setzero_ps();
1838 fjy0 = _mm_setzero_ps();
1839 fjz0 = _mm_setzero_ps();
1840 fjx1 = _mm_setzero_ps();
1841 fjy1 = _mm_setzero_ps();
1842 fjz1 = _mm_setzero_ps();
1843 fjx2 = _mm_setzero_ps();
1844 fjy2 = _mm_setzero_ps();
1845 fjz2 = _mm_setzero_ps();
1846 fjx3 = _mm_setzero_ps();
1847 fjy3 = _mm_setzero_ps();
1848 fjz3 = _mm_setzero_ps();
1850 /**************************
1851 * CALCULATE INTERACTIONS *
1852 **************************/
1854 r00 = _mm_mul_ps(rsq00,rinv00);
1855 r00 = _mm_andnot_ps(dummy_mask,r00);
1857 /* Analytical LJ-PME */
1858 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1859 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
1860 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
1861 exponent = gmx_simd_exp_r(ewcljrsq);
1862 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1863 poly = _mm_mul_ps(exponent,_mm_macc_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half,_mm_sub_ps(one,ewcljrsq)));
1864 /* f6A = 6 * C6grid * (1 - poly) */
1865 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
1866 /* f6B = C6grid * exponent * beta^6 */
1867 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
1868 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1869 fvdw = _mm_mul_ps(_mm_macc_ps(_mm_msub_ps(c12_00,rinvsix,_mm_sub_ps(c6_00,f6A)),rinvsix,f6B),rinvsq00);
1873 fscal = _mm_andnot_ps(dummy_mask,fscal);
1875 /* Update vectorial force */
1876 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1877 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1878 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1880 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1881 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1882 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1884 /**************************
1885 * CALCULATE INTERACTIONS *
1886 **************************/
1888 r11 = _mm_mul_ps(rsq11,rinv11);
1889 r11 = _mm_andnot_ps(dummy_mask,r11);
1891 /* EWALD ELECTROSTATICS */
1893 /* Analytical PME correction */
1894 zeta2 = _mm_mul_ps(beta2,rsq11);
1895 rinv3 = _mm_mul_ps(rinvsq11,rinv11);
1896 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1897 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1898 felec = _mm_mul_ps(qq11,felec);
1902 fscal = _mm_andnot_ps(dummy_mask,fscal);
1904 /* Update vectorial force */
1905 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1906 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1907 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1909 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1910 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1911 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1913 /**************************
1914 * CALCULATE INTERACTIONS *
1915 **************************/
1917 r12 = _mm_mul_ps(rsq12,rinv12);
1918 r12 = _mm_andnot_ps(dummy_mask,r12);
1920 /* EWALD ELECTROSTATICS */
1922 /* Analytical PME correction */
1923 zeta2 = _mm_mul_ps(beta2,rsq12);
1924 rinv3 = _mm_mul_ps(rinvsq12,rinv12);
1925 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1926 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1927 felec = _mm_mul_ps(qq12,felec);
1931 fscal = _mm_andnot_ps(dummy_mask,fscal);
1933 /* Update vectorial force */
1934 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1935 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1936 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1938 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1939 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1940 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1942 /**************************
1943 * CALCULATE INTERACTIONS *
1944 **************************/
1946 r13 = _mm_mul_ps(rsq13,rinv13);
1947 r13 = _mm_andnot_ps(dummy_mask,r13);
1949 /* EWALD ELECTROSTATICS */
1951 /* Analytical PME correction */
1952 zeta2 = _mm_mul_ps(beta2,rsq13);
1953 rinv3 = _mm_mul_ps(rinvsq13,rinv13);
1954 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1955 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1956 felec = _mm_mul_ps(qq13,felec);
1960 fscal = _mm_andnot_ps(dummy_mask,fscal);
1962 /* Update vectorial force */
1963 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1964 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1965 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1967 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1968 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1969 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1971 /**************************
1972 * CALCULATE INTERACTIONS *
1973 **************************/
1975 r21 = _mm_mul_ps(rsq21,rinv21);
1976 r21 = _mm_andnot_ps(dummy_mask,r21);
1978 /* EWALD ELECTROSTATICS */
1980 /* Analytical PME correction */
1981 zeta2 = _mm_mul_ps(beta2,rsq21);
1982 rinv3 = _mm_mul_ps(rinvsq21,rinv21);
1983 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1984 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1985 felec = _mm_mul_ps(qq21,felec);
1989 fscal = _mm_andnot_ps(dummy_mask,fscal);
1991 /* Update vectorial force */
1992 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1993 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1994 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1996 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1997 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1998 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
2000 /**************************
2001 * CALCULATE INTERACTIONS *
2002 **************************/
2004 r22 = _mm_mul_ps(rsq22,rinv22);
2005 r22 = _mm_andnot_ps(dummy_mask,r22);
2007 /* EWALD ELECTROSTATICS */
2009 /* Analytical PME correction */
2010 zeta2 = _mm_mul_ps(beta2,rsq22);
2011 rinv3 = _mm_mul_ps(rinvsq22,rinv22);
2012 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2013 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2014 felec = _mm_mul_ps(qq22,felec);
2018 fscal = _mm_andnot_ps(dummy_mask,fscal);
2020 /* Update vectorial force */
2021 fix2 = _mm_macc_ps(dx22,fscal,fix2);
2022 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
2023 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
2025 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
2026 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
2027 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
2029 /**************************
2030 * CALCULATE INTERACTIONS *
2031 **************************/
2033 r23 = _mm_mul_ps(rsq23,rinv23);
2034 r23 = _mm_andnot_ps(dummy_mask,r23);
2036 /* EWALD ELECTROSTATICS */
2038 /* Analytical PME correction */
2039 zeta2 = _mm_mul_ps(beta2,rsq23);
2040 rinv3 = _mm_mul_ps(rinvsq23,rinv23);
2041 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2042 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2043 felec = _mm_mul_ps(qq23,felec);
2047 fscal = _mm_andnot_ps(dummy_mask,fscal);
2049 /* Update vectorial force */
2050 fix2 = _mm_macc_ps(dx23,fscal,fix2);
2051 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
2052 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
2054 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
2055 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
2056 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
2058 /**************************
2059 * CALCULATE INTERACTIONS *
2060 **************************/
2062 r31 = _mm_mul_ps(rsq31,rinv31);
2063 r31 = _mm_andnot_ps(dummy_mask,r31);
2065 /* EWALD ELECTROSTATICS */
2067 /* Analytical PME correction */
2068 zeta2 = _mm_mul_ps(beta2,rsq31);
2069 rinv3 = _mm_mul_ps(rinvsq31,rinv31);
2070 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2071 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2072 felec = _mm_mul_ps(qq31,felec);
2076 fscal = _mm_andnot_ps(dummy_mask,fscal);
2078 /* Update vectorial force */
2079 fix3 = _mm_macc_ps(dx31,fscal,fix3);
2080 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
2081 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
2083 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
2084 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
2085 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
2087 /**************************
2088 * CALCULATE INTERACTIONS *
2089 **************************/
2091 r32 = _mm_mul_ps(rsq32,rinv32);
2092 r32 = _mm_andnot_ps(dummy_mask,r32);
2094 /* EWALD ELECTROSTATICS */
2096 /* Analytical PME correction */
2097 zeta2 = _mm_mul_ps(beta2,rsq32);
2098 rinv3 = _mm_mul_ps(rinvsq32,rinv32);
2099 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2100 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2101 felec = _mm_mul_ps(qq32,felec);
2105 fscal = _mm_andnot_ps(dummy_mask,fscal);
2107 /* Update vectorial force */
2108 fix3 = _mm_macc_ps(dx32,fscal,fix3);
2109 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
2110 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
2112 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
2113 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
2114 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
2116 /**************************
2117 * CALCULATE INTERACTIONS *
2118 **************************/
2120 r33 = _mm_mul_ps(rsq33,rinv33);
2121 r33 = _mm_andnot_ps(dummy_mask,r33);
2123 /* EWALD ELECTROSTATICS */
2125 /* Analytical PME correction */
2126 zeta2 = _mm_mul_ps(beta2,rsq33);
2127 rinv3 = _mm_mul_ps(rinvsq33,rinv33);
2128 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
2129 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
2130 felec = _mm_mul_ps(qq33,felec);
2134 fscal = _mm_andnot_ps(dummy_mask,fscal);
2136 /* Update vectorial force */
2137 fix3 = _mm_macc_ps(dx33,fscal,fix3);
2138 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
2139 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
2141 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
2142 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
2143 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
2145 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2146 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2147 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2148 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2150 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2151 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2152 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2154 /* Inner loop uses 312 flops */
2157 /* End of innermost loop */
2159 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2160 f+i_coord_offset,fshift+i_shift_offset);
2162 /* Increment number of inner iterations */
2163 inneriter += j_index_end - j_index_start;
2165 /* Outer loop uses 24 flops */
2168 /* Increment number of outer iterations */
2171 /* Update outer/inner flops */
2173 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*312);