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 "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.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_ElecCSTab_VdwLJ_GeomW3W3_VF_avx_128_fma_single
52 * Electrostatics interaction: CubicSplineTable
53 * VdW interaction: LennardJones
54 * Geometry: Water3-Water3
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_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;
89 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
90 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
91 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
92 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
93 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
94 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
95 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
96 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
97 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
98 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
99 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
100 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
101 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
102 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
103 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
104 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
107 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
110 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
111 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
113 __m128i ifour = _mm_set1_epi32(4);
114 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
116 __m128 dummy_mask,cutoff_mask;
117 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
118 __m128 one = _mm_set1_ps(1.0);
119 __m128 two = _mm_set1_ps(2.0);
125 jindex = nlist->jindex;
127 shiftidx = nlist->shift;
129 shiftvec = fr->shift_vec[0];
130 fshift = fr->fshift[0];
131 facel = _mm_set1_ps(fr->epsfac);
132 charge = mdatoms->chargeA;
133 nvdwtype = fr->ntype;
135 vdwtype = mdatoms->typeA;
137 vftab = kernel_data->table_elec->data;
138 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
140 /* Setup water-specific parameters */
141 inr = nlist->iinr[0];
142 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
143 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
144 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
145 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
147 jq0 = _mm_set1_ps(charge[inr+0]);
148 jq1 = _mm_set1_ps(charge[inr+1]);
149 jq2 = _mm_set1_ps(charge[inr+2]);
150 vdwjidx0A = 2*vdwtype[inr+0];
151 qq00 = _mm_mul_ps(iq0,jq0);
152 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
153 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
154 qq01 = _mm_mul_ps(iq0,jq1);
155 qq02 = _mm_mul_ps(iq0,jq2);
156 qq10 = _mm_mul_ps(iq1,jq0);
157 qq11 = _mm_mul_ps(iq1,jq1);
158 qq12 = _mm_mul_ps(iq1,jq2);
159 qq20 = _mm_mul_ps(iq2,jq0);
160 qq21 = _mm_mul_ps(iq2,jq1);
161 qq22 = _mm_mul_ps(iq2,jq2);
163 /* Avoid stupid compiler warnings */
164 jnrA = jnrB = jnrC = jnrD = 0;
173 for(iidx=0;iidx<4*DIM;iidx++)
178 /* Start outer loop over neighborlists */
179 for(iidx=0; iidx<nri; iidx++)
181 /* Load shift vector for this list */
182 i_shift_offset = DIM*shiftidx[iidx];
184 /* Load limits for loop over neighbors */
185 j_index_start = jindex[iidx];
186 j_index_end = jindex[iidx+1];
188 /* Get outer coordinate index */
190 i_coord_offset = DIM*inr;
192 /* Load i particle coords and add shift vector */
193 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
194 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
196 fix0 = _mm_setzero_ps();
197 fiy0 = _mm_setzero_ps();
198 fiz0 = _mm_setzero_ps();
199 fix1 = _mm_setzero_ps();
200 fiy1 = _mm_setzero_ps();
201 fiz1 = _mm_setzero_ps();
202 fix2 = _mm_setzero_ps();
203 fiy2 = _mm_setzero_ps();
204 fiz2 = _mm_setzero_ps();
206 /* Reset potential sums */
207 velecsum = _mm_setzero_ps();
208 vvdwsum = _mm_setzero_ps();
210 /* Start inner kernel loop */
211 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
214 /* Get j neighbor index, and coordinate index */
219 j_coord_offsetA = DIM*jnrA;
220 j_coord_offsetB = DIM*jnrB;
221 j_coord_offsetC = DIM*jnrC;
222 j_coord_offsetD = DIM*jnrD;
224 /* load j atom coordinates */
225 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
226 x+j_coord_offsetC,x+j_coord_offsetD,
227 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
229 /* Calculate displacement vector */
230 dx00 = _mm_sub_ps(ix0,jx0);
231 dy00 = _mm_sub_ps(iy0,jy0);
232 dz00 = _mm_sub_ps(iz0,jz0);
233 dx01 = _mm_sub_ps(ix0,jx1);
234 dy01 = _mm_sub_ps(iy0,jy1);
235 dz01 = _mm_sub_ps(iz0,jz1);
236 dx02 = _mm_sub_ps(ix0,jx2);
237 dy02 = _mm_sub_ps(iy0,jy2);
238 dz02 = _mm_sub_ps(iz0,jz2);
239 dx10 = _mm_sub_ps(ix1,jx0);
240 dy10 = _mm_sub_ps(iy1,jy0);
241 dz10 = _mm_sub_ps(iz1,jz0);
242 dx11 = _mm_sub_ps(ix1,jx1);
243 dy11 = _mm_sub_ps(iy1,jy1);
244 dz11 = _mm_sub_ps(iz1,jz1);
245 dx12 = _mm_sub_ps(ix1,jx2);
246 dy12 = _mm_sub_ps(iy1,jy2);
247 dz12 = _mm_sub_ps(iz1,jz2);
248 dx20 = _mm_sub_ps(ix2,jx0);
249 dy20 = _mm_sub_ps(iy2,jy0);
250 dz20 = _mm_sub_ps(iz2,jz0);
251 dx21 = _mm_sub_ps(ix2,jx1);
252 dy21 = _mm_sub_ps(iy2,jy1);
253 dz21 = _mm_sub_ps(iz2,jz1);
254 dx22 = _mm_sub_ps(ix2,jx2);
255 dy22 = _mm_sub_ps(iy2,jy2);
256 dz22 = _mm_sub_ps(iz2,jz2);
258 /* Calculate squared distance and things based on it */
259 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
260 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
261 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
262 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
263 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
264 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
265 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
266 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
267 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
269 rinv00 = gmx_mm_invsqrt_ps(rsq00);
270 rinv01 = gmx_mm_invsqrt_ps(rsq01);
271 rinv02 = gmx_mm_invsqrt_ps(rsq02);
272 rinv10 = gmx_mm_invsqrt_ps(rsq10);
273 rinv11 = gmx_mm_invsqrt_ps(rsq11);
274 rinv12 = gmx_mm_invsqrt_ps(rsq12);
275 rinv20 = gmx_mm_invsqrt_ps(rsq20);
276 rinv21 = gmx_mm_invsqrt_ps(rsq21);
277 rinv22 = gmx_mm_invsqrt_ps(rsq22);
279 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
281 fjx0 = _mm_setzero_ps();
282 fjy0 = _mm_setzero_ps();
283 fjz0 = _mm_setzero_ps();
284 fjx1 = _mm_setzero_ps();
285 fjy1 = _mm_setzero_ps();
286 fjz1 = _mm_setzero_ps();
287 fjx2 = _mm_setzero_ps();
288 fjy2 = _mm_setzero_ps();
289 fjz2 = _mm_setzero_ps();
291 /**************************
292 * CALCULATE INTERACTIONS *
293 **************************/
295 r00 = _mm_mul_ps(rsq00,rinv00);
297 /* Calculate table index by multiplying r with table scale and truncate to integer */
298 rt = _mm_mul_ps(r00,vftabscale);
299 vfitab = _mm_cvttps_epi32(rt);
301 vfeps = _mm_frcz_ps(rt);
303 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
305 twovfeps = _mm_add_ps(vfeps,vfeps);
306 vfitab = _mm_slli_epi32(vfitab,2);
308 /* CUBIC SPLINE TABLE ELECTROSTATICS */
309 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
310 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
311 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
312 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
313 _MM_TRANSPOSE4_PS(Y,F,G,H);
314 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
315 VV = _mm_macc_ps(vfeps,Fp,Y);
316 velec = _mm_mul_ps(qq00,VV);
317 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
318 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
320 /* LENNARD-JONES DISPERSION/REPULSION */
322 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
323 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
324 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
325 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
326 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
328 /* Update potential sum for this i atom from the interaction with this j atom. */
329 velecsum = _mm_add_ps(velecsum,velec);
330 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
332 fscal = _mm_add_ps(felec,fvdw);
334 /* Update vectorial force */
335 fix0 = _mm_macc_ps(dx00,fscal,fix0);
336 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
337 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
339 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
340 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
341 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
343 /**************************
344 * CALCULATE INTERACTIONS *
345 **************************/
347 r01 = _mm_mul_ps(rsq01,rinv01);
349 /* Calculate table index by multiplying r with table scale and truncate to integer */
350 rt = _mm_mul_ps(r01,vftabscale);
351 vfitab = _mm_cvttps_epi32(rt);
353 vfeps = _mm_frcz_ps(rt);
355 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
357 twovfeps = _mm_add_ps(vfeps,vfeps);
358 vfitab = _mm_slli_epi32(vfitab,2);
360 /* CUBIC SPLINE TABLE ELECTROSTATICS */
361 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
362 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
363 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
364 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
365 _MM_TRANSPOSE4_PS(Y,F,G,H);
366 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
367 VV = _mm_macc_ps(vfeps,Fp,Y);
368 velec = _mm_mul_ps(qq01,VV);
369 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
370 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq01,FF),_mm_mul_ps(vftabscale,rinv01)));
372 /* Update potential sum for this i atom from the interaction with this j atom. */
373 velecsum = _mm_add_ps(velecsum,velec);
377 /* Update vectorial force */
378 fix0 = _mm_macc_ps(dx01,fscal,fix0);
379 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
380 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
382 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
383 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
384 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
386 /**************************
387 * CALCULATE INTERACTIONS *
388 **************************/
390 r02 = _mm_mul_ps(rsq02,rinv02);
392 /* Calculate table index by multiplying r with table scale and truncate to integer */
393 rt = _mm_mul_ps(r02,vftabscale);
394 vfitab = _mm_cvttps_epi32(rt);
396 vfeps = _mm_frcz_ps(rt);
398 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
400 twovfeps = _mm_add_ps(vfeps,vfeps);
401 vfitab = _mm_slli_epi32(vfitab,2);
403 /* CUBIC SPLINE TABLE ELECTROSTATICS */
404 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
405 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
406 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
407 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
408 _MM_TRANSPOSE4_PS(Y,F,G,H);
409 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
410 VV = _mm_macc_ps(vfeps,Fp,Y);
411 velec = _mm_mul_ps(qq02,VV);
412 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
413 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq02,FF),_mm_mul_ps(vftabscale,rinv02)));
415 /* Update potential sum for this i atom from the interaction with this j atom. */
416 velecsum = _mm_add_ps(velecsum,velec);
420 /* Update vectorial force */
421 fix0 = _mm_macc_ps(dx02,fscal,fix0);
422 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
423 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
425 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
426 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
427 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
429 /**************************
430 * CALCULATE INTERACTIONS *
431 **************************/
433 r10 = _mm_mul_ps(rsq10,rinv10);
435 /* Calculate table index by multiplying r with table scale and truncate to integer */
436 rt = _mm_mul_ps(r10,vftabscale);
437 vfitab = _mm_cvttps_epi32(rt);
439 vfeps = _mm_frcz_ps(rt);
441 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
443 twovfeps = _mm_add_ps(vfeps,vfeps);
444 vfitab = _mm_slli_epi32(vfitab,2);
446 /* CUBIC SPLINE TABLE ELECTROSTATICS */
447 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
448 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
449 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
450 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
451 _MM_TRANSPOSE4_PS(Y,F,G,H);
452 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
453 VV = _mm_macc_ps(vfeps,Fp,Y);
454 velec = _mm_mul_ps(qq10,VV);
455 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
456 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
458 /* Update potential sum for this i atom from the interaction with this j atom. */
459 velecsum = _mm_add_ps(velecsum,velec);
463 /* Update vectorial force */
464 fix1 = _mm_macc_ps(dx10,fscal,fix1);
465 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
466 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
468 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
469 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
470 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
472 /**************************
473 * CALCULATE INTERACTIONS *
474 **************************/
476 r11 = _mm_mul_ps(rsq11,rinv11);
478 /* Calculate table index by multiplying r with table scale and truncate to integer */
479 rt = _mm_mul_ps(r11,vftabscale);
480 vfitab = _mm_cvttps_epi32(rt);
482 vfeps = _mm_frcz_ps(rt);
484 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
486 twovfeps = _mm_add_ps(vfeps,vfeps);
487 vfitab = _mm_slli_epi32(vfitab,2);
489 /* CUBIC SPLINE TABLE ELECTROSTATICS */
490 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
491 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
492 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
493 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
494 _MM_TRANSPOSE4_PS(Y,F,G,H);
495 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
496 VV = _mm_macc_ps(vfeps,Fp,Y);
497 velec = _mm_mul_ps(qq11,VV);
498 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
499 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
501 /* Update potential sum for this i atom from the interaction with this j atom. */
502 velecsum = _mm_add_ps(velecsum,velec);
506 /* Update vectorial force */
507 fix1 = _mm_macc_ps(dx11,fscal,fix1);
508 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
509 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
511 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
512 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
513 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
515 /**************************
516 * CALCULATE INTERACTIONS *
517 **************************/
519 r12 = _mm_mul_ps(rsq12,rinv12);
521 /* Calculate table index by multiplying r with table scale and truncate to integer */
522 rt = _mm_mul_ps(r12,vftabscale);
523 vfitab = _mm_cvttps_epi32(rt);
525 vfeps = _mm_frcz_ps(rt);
527 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
529 twovfeps = _mm_add_ps(vfeps,vfeps);
530 vfitab = _mm_slli_epi32(vfitab,2);
532 /* CUBIC SPLINE TABLE ELECTROSTATICS */
533 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
534 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
535 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
536 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
537 _MM_TRANSPOSE4_PS(Y,F,G,H);
538 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
539 VV = _mm_macc_ps(vfeps,Fp,Y);
540 velec = _mm_mul_ps(qq12,VV);
541 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
542 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
544 /* Update potential sum for this i atom from the interaction with this j atom. */
545 velecsum = _mm_add_ps(velecsum,velec);
549 /* Update vectorial force */
550 fix1 = _mm_macc_ps(dx12,fscal,fix1);
551 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
552 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
554 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
555 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
556 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
558 /**************************
559 * CALCULATE INTERACTIONS *
560 **************************/
562 r20 = _mm_mul_ps(rsq20,rinv20);
564 /* Calculate table index by multiplying r with table scale and truncate to integer */
565 rt = _mm_mul_ps(r20,vftabscale);
566 vfitab = _mm_cvttps_epi32(rt);
568 vfeps = _mm_frcz_ps(rt);
570 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
572 twovfeps = _mm_add_ps(vfeps,vfeps);
573 vfitab = _mm_slli_epi32(vfitab,2);
575 /* CUBIC SPLINE TABLE ELECTROSTATICS */
576 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
577 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
578 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
579 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
580 _MM_TRANSPOSE4_PS(Y,F,G,H);
581 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
582 VV = _mm_macc_ps(vfeps,Fp,Y);
583 velec = _mm_mul_ps(qq20,VV);
584 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
585 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
587 /* Update potential sum for this i atom from the interaction with this j atom. */
588 velecsum = _mm_add_ps(velecsum,velec);
592 /* Update vectorial force */
593 fix2 = _mm_macc_ps(dx20,fscal,fix2);
594 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
595 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
597 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
598 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
599 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
601 /**************************
602 * CALCULATE INTERACTIONS *
603 **************************/
605 r21 = _mm_mul_ps(rsq21,rinv21);
607 /* Calculate table index by multiplying r with table scale and truncate to integer */
608 rt = _mm_mul_ps(r21,vftabscale);
609 vfitab = _mm_cvttps_epi32(rt);
611 vfeps = _mm_frcz_ps(rt);
613 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
615 twovfeps = _mm_add_ps(vfeps,vfeps);
616 vfitab = _mm_slli_epi32(vfitab,2);
618 /* CUBIC SPLINE TABLE ELECTROSTATICS */
619 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
620 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
621 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
622 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
623 _MM_TRANSPOSE4_PS(Y,F,G,H);
624 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
625 VV = _mm_macc_ps(vfeps,Fp,Y);
626 velec = _mm_mul_ps(qq21,VV);
627 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
628 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
630 /* Update potential sum for this i atom from the interaction with this j atom. */
631 velecsum = _mm_add_ps(velecsum,velec);
635 /* Update vectorial force */
636 fix2 = _mm_macc_ps(dx21,fscal,fix2);
637 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
638 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
640 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
641 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
642 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
644 /**************************
645 * CALCULATE INTERACTIONS *
646 **************************/
648 r22 = _mm_mul_ps(rsq22,rinv22);
650 /* Calculate table index by multiplying r with table scale and truncate to integer */
651 rt = _mm_mul_ps(r22,vftabscale);
652 vfitab = _mm_cvttps_epi32(rt);
654 vfeps = _mm_frcz_ps(rt);
656 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
658 twovfeps = _mm_add_ps(vfeps,vfeps);
659 vfitab = _mm_slli_epi32(vfitab,2);
661 /* CUBIC SPLINE TABLE ELECTROSTATICS */
662 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
663 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
664 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
665 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
666 _MM_TRANSPOSE4_PS(Y,F,G,H);
667 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
668 VV = _mm_macc_ps(vfeps,Fp,Y);
669 velec = _mm_mul_ps(qq22,VV);
670 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
671 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
673 /* Update potential sum for this i atom from the interaction with this j atom. */
674 velecsum = _mm_add_ps(velecsum,velec);
678 /* Update vectorial force */
679 fix2 = _mm_macc_ps(dx22,fscal,fix2);
680 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
681 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
683 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
684 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
685 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
687 fjptrA = f+j_coord_offsetA;
688 fjptrB = f+j_coord_offsetB;
689 fjptrC = f+j_coord_offsetC;
690 fjptrD = f+j_coord_offsetD;
692 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
693 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
695 /* Inner loop uses 427 flops */
701 /* Get j neighbor index, and coordinate index */
702 jnrlistA = jjnr[jidx];
703 jnrlistB = jjnr[jidx+1];
704 jnrlistC = jjnr[jidx+2];
705 jnrlistD = jjnr[jidx+3];
706 /* Sign of each element will be negative for non-real atoms.
707 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
708 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
710 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
711 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
712 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
713 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
714 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
715 j_coord_offsetA = DIM*jnrA;
716 j_coord_offsetB = DIM*jnrB;
717 j_coord_offsetC = DIM*jnrC;
718 j_coord_offsetD = DIM*jnrD;
720 /* load j atom coordinates */
721 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
722 x+j_coord_offsetC,x+j_coord_offsetD,
723 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
725 /* Calculate displacement vector */
726 dx00 = _mm_sub_ps(ix0,jx0);
727 dy00 = _mm_sub_ps(iy0,jy0);
728 dz00 = _mm_sub_ps(iz0,jz0);
729 dx01 = _mm_sub_ps(ix0,jx1);
730 dy01 = _mm_sub_ps(iy0,jy1);
731 dz01 = _mm_sub_ps(iz0,jz1);
732 dx02 = _mm_sub_ps(ix0,jx2);
733 dy02 = _mm_sub_ps(iy0,jy2);
734 dz02 = _mm_sub_ps(iz0,jz2);
735 dx10 = _mm_sub_ps(ix1,jx0);
736 dy10 = _mm_sub_ps(iy1,jy0);
737 dz10 = _mm_sub_ps(iz1,jz0);
738 dx11 = _mm_sub_ps(ix1,jx1);
739 dy11 = _mm_sub_ps(iy1,jy1);
740 dz11 = _mm_sub_ps(iz1,jz1);
741 dx12 = _mm_sub_ps(ix1,jx2);
742 dy12 = _mm_sub_ps(iy1,jy2);
743 dz12 = _mm_sub_ps(iz1,jz2);
744 dx20 = _mm_sub_ps(ix2,jx0);
745 dy20 = _mm_sub_ps(iy2,jy0);
746 dz20 = _mm_sub_ps(iz2,jz0);
747 dx21 = _mm_sub_ps(ix2,jx1);
748 dy21 = _mm_sub_ps(iy2,jy1);
749 dz21 = _mm_sub_ps(iz2,jz1);
750 dx22 = _mm_sub_ps(ix2,jx2);
751 dy22 = _mm_sub_ps(iy2,jy2);
752 dz22 = _mm_sub_ps(iz2,jz2);
754 /* Calculate squared distance and things based on it */
755 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
756 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
757 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
758 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
759 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
760 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
761 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
762 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
763 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
765 rinv00 = gmx_mm_invsqrt_ps(rsq00);
766 rinv01 = gmx_mm_invsqrt_ps(rsq01);
767 rinv02 = gmx_mm_invsqrt_ps(rsq02);
768 rinv10 = gmx_mm_invsqrt_ps(rsq10);
769 rinv11 = gmx_mm_invsqrt_ps(rsq11);
770 rinv12 = gmx_mm_invsqrt_ps(rsq12);
771 rinv20 = gmx_mm_invsqrt_ps(rsq20);
772 rinv21 = gmx_mm_invsqrt_ps(rsq21);
773 rinv22 = gmx_mm_invsqrt_ps(rsq22);
775 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
777 fjx0 = _mm_setzero_ps();
778 fjy0 = _mm_setzero_ps();
779 fjz0 = _mm_setzero_ps();
780 fjx1 = _mm_setzero_ps();
781 fjy1 = _mm_setzero_ps();
782 fjz1 = _mm_setzero_ps();
783 fjx2 = _mm_setzero_ps();
784 fjy2 = _mm_setzero_ps();
785 fjz2 = _mm_setzero_ps();
787 /**************************
788 * CALCULATE INTERACTIONS *
789 **************************/
791 r00 = _mm_mul_ps(rsq00,rinv00);
792 r00 = _mm_andnot_ps(dummy_mask,r00);
794 /* Calculate table index by multiplying r with table scale and truncate to integer */
795 rt = _mm_mul_ps(r00,vftabscale);
796 vfitab = _mm_cvttps_epi32(rt);
798 vfeps = _mm_frcz_ps(rt);
800 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
802 twovfeps = _mm_add_ps(vfeps,vfeps);
803 vfitab = _mm_slli_epi32(vfitab,2);
805 /* CUBIC SPLINE TABLE ELECTROSTATICS */
806 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
807 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
808 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
809 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
810 _MM_TRANSPOSE4_PS(Y,F,G,H);
811 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
812 VV = _mm_macc_ps(vfeps,Fp,Y);
813 velec = _mm_mul_ps(qq00,VV);
814 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
815 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
817 /* LENNARD-JONES DISPERSION/REPULSION */
819 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
820 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
821 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
822 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
823 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
825 /* Update potential sum for this i atom from the interaction with this j atom. */
826 velec = _mm_andnot_ps(dummy_mask,velec);
827 velecsum = _mm_add_ps(velecsum,velec);
828 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
829 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
831 fscal = _mm_add_ps(felec,fvdw);
833 fscal = _mm_andnot_ps(dummy_mask,fscal);
835 /* Update vectorial force */
836 fix0 = _mm_macc_ps(dx00,fscal,fix0);
837 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
838 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
840 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
841 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
842 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
844 /**************************
845 * CALCULATE INTERACTIONS *
846 **************************/
848 r01 = _mm_mul_ps(rsq01,rinv01);
849 r01 = _mm_andnot_ps(dummy_mask,r01);
851 /* Calculate table index by multiplying r with table scale and truncate to integer */
852 rt = _mm_mul_ps(r01,vftabscale);
853 vfitab = _mm_cvttps_epi32(rt);
855 vfeps = _mm_frcz_ps(rt);
857 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
859 twovfeps = _mm_add_ps(vfeps,vfeps);
860 vfitab = _mm_slli_epi32(vfitab,2);
862 /* CUBIC SPLINE TABLE ELECTROSTATICS */
863 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
864 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
865 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
866 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
867 _MM_TRANSPOSE4_PS(Y,F,G,H);
868 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
869 VV = _mm_macc_ps(vfeps,Fp,Y);
870 velec = _mm_mul_ps(qq01,VV);
871 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
872 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq01,FF),_mm_mul_ps(vftabscale,rinv01)));
874 /* Update potential sum for this i atom from the interaction with this j atom. */
875 velec = _mm_andnot_ps(dummy_mask,velec);
876 velecsum = _mm_add_ps(velecsum,velec);
880 fscal = _mm_andnot_ps(dummy_mask,fscal);
882 /* Update vectorial force */
883 fix0 = _mm_macc_ps(dx01,fscal,fix0);
884 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
885 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
887 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
888 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
889 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
891 /**************************
892 * CALCULATE INTERACTIONS *
893 **************************/
895 r02 = _mm_mul_ps(rsq02,rinv02);
896 r02 = _mm_andnot_ps(dummy_mask,r02);
898 /* Calculate table index by multiplying r with table scale and truncate to integer */
899 rt = _mm_mul_ps(r02,vftabscale);
900 vfitab = _mm_cvttps_epi32(rt);
902 vfeps = _mm_frcz_ps(rt);
904 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
906 twovfeps = _mm_add_ps(vfeps,vfeps);
907 vfitab = _mm_slli_epi32(vfitab,2);
909 /* CUBIC SPLINE TABLE ELECTROSTATICS */
910 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
911 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
912 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
913 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
914 _MM_TRANSPOSE4_PS(Y,F,G,H);
915 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
916 VV = _mm_macc_ps(vfeps,Fp,Y);
917 velec = _mm_mul_ps(qq02,VV);
918 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
919 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq02,FF),_mm_mul_ps(vftabscale,rinv02)));
921 /* Update potential sum for this i atom from the interaction with this j atom. */
922 velec = _mm_andnot_ps(dummy_mask,velec);
923 velecsum = _mm_add_ps(velecsum,velec);
927 fscal = _mm_andnot_ps(dummy_mask,fscal);
929 /* Update vectorial force */
930 fix0 = _mm_macc_ps(dx02,fscal,fix0);
931 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
932 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
934 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
935 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
936 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
938 /**************************
939 * CALCULATE INTERACTIONS *
940 **************************/
942 r10 = _mm_mul_ps(rsq10,rinv10);
943 r10 = _mm_andnot_ps(dummy_mask,r10);
945 /* Calculate table index by multiplying r with table scale and truncate to integer */
946 rt = _mm_mul_ps(r10,vftabscale);
947 vfitab = _mm_cvttps_epi32(rt);
949 vfeps = _mm_frcz_ps(rt);
951 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
953 twovfeps = _mm_add_ps(vfeps,vfeps);
954 vfitab = _mm_slli_epi32(vfitab,2);
956 /* CUBIC SPLINE TABLE ELECTROSTATICS */
957 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
958 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
959 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
960 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
961 _MM_TRANSPOSE4_PS(Y,F,G,H);
962 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
963 VV = _mm_macc_ps(vfeps,Fp,Y);
964 velec = _mm_mul_ps(qq10,VV);
965 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
966 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
968 /* Update potential sum for this i atom from the interaction with this j atom. */
969 velec = _mm_andnot_ps(dummy_mask,velec);
970 velecsum = _mm_add_ps(velecsum,velec);
974 fscal = _mm_andnot_ps(dummy_mask,fscal);
976 /* Update vectorial force */
977 fix1 = _mm_macc_ps(dx10,fscal,fix1);
978 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
979 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
981 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
982 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
983 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
985 /**************************
986 * CALCULATE INTERACTIONS *
987 **************************/
989 r11 = _mm_mul_ps(rsq11,rinv11);
990 r11 = _mm_andnot_ps(dummy_mask,r11);
992 /* Calculate table index by multiplying r with table scale and truncate to integer */
993 rt = _mm_mul_ps(r11,vftabscale);
994 vfitab = _mm_cvttps_epi32(rt);
996 vfeps = _mm_frcz_ps(rt);
998 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1000 twovfeps = _mm_add_ps(vfeps,vfeps);
1001 vfitab = _mm_slli_epi32(vfitab,2);
1003 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1004 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1005 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1006 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1007 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1008 _MM_TRANSPOSE4_PS(Y,F,G,H);
1009 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1010 VV = _mm_macc_ps(vfeps,Fp,Y);
1011 velec = _mm_mul_ps(qq11,VV);
1012 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1013 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
1015 /* Update potential sum for this i atom from the interaction with this j atom. */
1016 velec = _mm_andnot_ps(dummy_mask,velec);
1017 velecsum = _mm_add_ps(velecsum,velec);
1021 fscal = _mm_andnot_ps(dummy_mask,fscal);
1023 /* Update vectorial force */
1024 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1025 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1026 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1028 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1029 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1030 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1032 /**************************
1033 * CALCULATE INTERACTIONS *
1034 **************************/
1036 r12 = _mm_mul_ps(rsq12,rinv12);
1037 r12 = _mm_andnot_ps(dummy_mask,r12);
1039 /* Calculate table index by multiplying r with table scale and truncate to integer */
1040 rt = _mm_mul_ps(r12,vftabscale);
1041 vfitab = _mm_cvttps_epi32(rt);
1043 vfeps = _mm_frcz_ps(rt);
1045 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1047 twovfeps = _mm_add_ps(vfeps,vfeps);
1048 vfitab = _mm_slli_epi32(vfitab,2);
1050 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1051 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1052 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1053 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1054 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1055 _MM_TRANSPOSE4_PS(Y,F,G,H);
1056 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1057 VV = _mm_macc_ps(vfeps,Fp,Y);
1058 velec = _mm_mul_ps(qq12,VV);
1059 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1060 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
1062 /* Update potential sum for this i atom from the interaction with this j atom. */
1063 velec = _mm_andnot_ps(dummy_mask,velec);
1064 velecsum = _mm_add_ps(velecsum,velec);
1068 fscal = _mm_andnot_ps(dummy_mask,fscal);
1070 /* Update vectorial force */
1071 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1072 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1073 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1075 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1076 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1077 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1079 /**************************
1080 * CALCULATE INTERACTIONS *
1081 **************************/
1083 r20 = _mm_mul_ps(rsq20,rinv20);
1084 r20 = _mm_andnot_ps(dummy_mask,r20);
1086 /* Calculate table index by multiplying r with table scale and truncate to integer */
1087 rt = _mm_mul_ps(r20,vftabscale);
1088 vfitab = _mm_cvttps_epi32(rt);
1090 vfeps = _mm_frcz_ps(rt);
1092 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1094 twovfeps = _mm_add_ps(vfeps,vfeps);
1095 vfitab = _mm_slli_epi32(vfitab,2);
1097 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1098 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1099 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1100 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1101 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1102 _MM_TRANSPOSE4_PS(Y,F,G,H);
1103 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1104 VV = _mm_macc_ps(vfeps,Fp,Y);
1105 velec = _mm_mul_ps(qq20,VV);
1106 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1107 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1109 /* Update potential sum for this i atom from the interaction with this j atom. */
1110 velec = _mm_andnot_ps(dummy_mask,velec);
1111 velecsum = _mm_add_ps(velecsum,velec);
1115 fscal = _mm_andnot_ps(dummy_mask,fscal);
1117 /* Update vectorial force */
1118 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1119 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1120 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1122 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1123 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1124 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1126 /**************************
1127 * CALCULATE INTERACTIONS *
1128 **************************/
1130 r21 = _mm_mul_ps(rsq21,rinv21);
1131 r21 = _mm_andnot_ps(dummy_mask,r21);
1133 /* Calculate table index by multiplying r with table scale and truncate to integer */
1134 rt = _mm_mul_ps(r21,vftabscale);
1135 vfitab = _mm_cvttps_epi32(rt);
1137 vfeps = _mm_frcz_ps(rt);
1139 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1141 twovfeps = _mm_add_ps(vfeps,vfeps);
1142 vfitab = _mm_slli_epi32(vfitab,2);
1144 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1145 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1146 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1147 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1148 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1149 _MM_TRANSPOSE4_PS(Y,F,G,H);
1150 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1151 VV = _mm_macc_ps(vfeps,Fp,Y);
1152 velec = _mm_mul_ps(qq21,VV);
1153 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1154 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
1156 /* Update potential sum for this i atom from the interaction with this j atom. */
1157 velec = _mm_andnot_ps(dummy_mask,velec);
1158 velecsum = _mm_add_ps(velecsum,velec);
1162 fscal = _mm_andnot_ps(dummy_mask,fscal);
1164 /* Update vectorial force */
1165 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1166 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1167 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1169 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1170 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1171 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1173 /**************************
1174 * CALCULATE INTERACTIONS *
1175 **************************/
1177 r22 = _mm_mul_ps(rsq22,rinv22);
1178 r22 = _mm_andnot_ps(dummy_mask,r22);
1180 /* Calculate table index by multiplying r with table scale and truncate to integer */
1181 rt = _mm_mul_ps(r22,vftabscale);
1182 vfitab = _mm_cvttps_epi32(rt);
1184 vfeps = _mm_frcz_ps(rt);
1186 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1188 twovfeps = _mm_add_ps(vfeps,vfeps);
1189 vfitab = _mm_slli_epi32(vfitab,2);
1191 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1192 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1193 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1194 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1195 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1196 _MM_TRANSPOSE4_PS(Y,F,G,H);
1197 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1198 VV = _mm_macc_ps(vfeps,Fp,Y);
1199 velec = _mm_mul_ps(qq22,VV);
1200 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1201 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
1203 /* Update potential sum for this i atom from the interaction with this j atom. */
1204 velec = _mm_andnot_ps(dummy_mask,velec);
1205 velecsum = _mm_add_ps(velecsum,velec);
1209 fscal = _mm_andnot_ps(dummy_mask,fscal);
1211 /* Update vectorial force */
1212 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1213 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1214 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1216 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1217 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1218 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1220 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1221 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1222 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1223 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1225 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1226 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1228 /* Inner loop uses 436 flops */
1231 /* End of innermost loop */
1233 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1234 f+i_coord_offset,fshift+i_shift_offset);
1237 /* Update potential energies */
1238 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1239 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1241 /* Increment number of inner iterations */
1242 inneriter += j_index_end - j_index_start;
1244 /* Outer loop uses 20 flops */
1247 /* Increment number of outer iterations */
1250 /* Update outer/inner flops */
1252 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*436);
1255 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_F_avx_128_fma_single
1256 * Electrostatics interaction: CubicSplineTable
1257 * VdW interaction: LennardJones
1258 * Geometry: Water3-Water3
1259 * Calculate force/pot: Force
1262 nb_kernel_ElecCSTab_VdwLJ_GeomW3W3_F_avx_128_fma_single
1263 (t_nblist * gmx_restrict nlist,
1264 rvec * gmx_restrict xx,
1265 rvec * gmx_restrict ff,
1266 t_forcerec * gmx_restrict fr,
1267 t_mdatoms * gmx_restrict mdatoms,
1268 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1269 t_nrnb * gmx_restrict nrnb)
1271 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1272 * just 0 for non-waters.
1273 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1274 * jnr indices corresponding to data put in the four positions in the SIMD register.
1276 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1277 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1278 int jnrA,jnrB,jnrC,jnrD;
1279 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1280 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1281 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1282 real rcutoff_scalar;
1283 real *shiftvec,*fshift,*x,*f;
1284 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1285 real scratch[4*DIM];
1286 __m128 fscal,rcutoff,rcutoff2,jidxall;
1288 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1290 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1292 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1293 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1294 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1295 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1296 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1297 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1298 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1299 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1300 __m128 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1301 __m128 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1302 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1303 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1304 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1305 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1306 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1307 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1308 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1311 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1314 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1315 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1317 __m128i ifour = _mm_set1_epi32(4);
1318 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
1320 __m128 dummy_mask,cutoff_mask;
1321 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1322 __m128 one = _mm_set1_ps(1.0);
1323 __m128 two = _mm_set1_ps(2.0);
1329 jindex = nlist->jindex;
1331 shiftidx = nlist->shift;
1333 shiftvec = fr->shift_vec[0];
1334 fshift = fr->fshift[0];
1335 facel = _mm_set1_ps(fr->epsfac);
1336 charge = mdatoms->chargeA;
1337 nvdwtype = fr->ntype;
1338 vdwparam = fr->nbfp;
1339 vdwtype = mdatoms->typeA;
1341 vftab = kernel_data->table_elec->data;
1342 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
1344 /* Setup water-specific parameters */
1345 inr = nlist->iinr[0];
1346 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1347 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1348 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1349 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1351 jq0 = _mm_set1_ps(charge[inr+0]);
1352 jq1 = _mm_set1_ps(charge[inr+1]);
1353 jq2 = _mm_set1_ps(charge[inr+2]);
1354 vdwjidx0A = 2*vdwtype[inr+0];
1355 qq00 = _mm_mul_ps(iq0,jq0);
1356 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1357 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1358 qq01 = _mm_mul_ps(iq0,jq1);
1359 qq02 = _mm_mul_ps(iq0,jq2);
1360 qq10 = _mm_mul_ps(iq1,jq0);
1361 qq11 = _mm_mul_ps(iq1,jq1);
1362 qq12 = _mm_mul_ps(iq1,jq2);
1363 qq20 = _mm_mul_ps(iq2,jq0);
1364 qq21 = _mm_mul_ps(iq2,jq1);
1365 qq22 = _mm_mul_ps(iq2,jq2);
1367 /* Avoid stupid compiler warnings */
1368 jnrA = jnrB = jnrC = jnrD = 0;
1369 j_coord_offsetA = 0;
1370 j_coord_offsetB = 0;
1371 j_coord_offsetC = 0;
1372 j_coord_offsetD = 0;
1377 for(iidx=0;iidx<4*DIM;iidx++)
1379 scratch[iidx] = 0.0;
1382 /* Start outer loop over neighborlists */
1383 for(iidx=0; iidx<nri; iidx++)
1385 /* Load shift vector for this list */
1386 i_shift_offset = DIM*shiftidx[iidx];
1388 /* Load limits for loop over neighbors */
1389 j_index_start = jindex[iidx];
1390 j_index_end = jindex[iidx+1];
1392 /* Get outer coordinate index */
1394 i_coord_offset = DIM*inr;
1396 /* Load i particle coords and add shift vector */
1397 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1398 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1400 fix0 = _mm_setzero_ps();
1401 fiy0 = _mm_setzero_ps();
1402 fiz0 = _mm_setzero_ps();
1403 fix1 = _mm_setzero_ps();
1404 fiy1 = _mm_setzero_ps();
1405 fiz1 = _mm_setzero_ps();
1406 fix2 = _mm_setzero_ps();
1407 fiy2 = _mm_setzero_ps();
1408 fiz2 = _mm_setzero_ps();
1410 /* Start inner kernel loop */
1411 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1414 /* Get j neighbor index, and coordinate index */
1416 jnrB = jjnr[jidx+1];
1417 jnrC = jjnr[jidx+2];
1418 jnrD = jjnr[jidx+3];
1419 j_coord_offsetA = DIM*jnrA;
1420 j_coord_offsetB = DIM*jnrB;
1421 j_coord_offsetC = DIM*jnrC;
1422 j_coord_offsetD = DIM*jnrD;
1424 /* load j atom coordinates */
1425 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1426 x+j_coord_offsetC,x+j_coord_offsetD,
1427 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1429 /* Calculate displacement vector */
1430 dx00 = _mm_sub_ps(ix0,jx0);
1431 dy00 = _mm_sub_ps(iy0,jy0);
1432 dz00 = _mm_sub_ps(iz0,jz0);
1433 dx01 = _mm_sub_ps(ix0,jx1);
1434 dy01 = _mm_sub_ps(iy0,jy1);
1435 dz01 = _mm_sub_ps(iz0,jz1);
1436 dx02 = _mm_sub_ps(ix0,jx2);
1437 dy02 = _mm_sub_ps(iy0,jy2);
1438 dz02 = _mm_sub_ps(iz0,jz2);
1439 dx10 = _mm_sub_ps(ix1,jx0);
1440 dy10 = _mm_sub_ps(iy1,jy0);
1441 dz10 = _mm_sub_ps(iz1,jz0);
1442 dx11 = _mm_sub_ps(ix1,jx1);
1443 dy11 = _mm_sub_ps(iy1,jy1);
1444 dz11 = _mm_sub_ps(iz1,jz1);
1445 dx12 = _mm_sub_ps(ix1,jx2);
1446 dy12 = _mm_sub_ps(iy1,jy2);
1447 dz12 = _mm_sub_ps(iz1,jz2);
1448 dx20 = _mm_sub_ps(ix2,jx0);
1449 dy20 = _mm_sub_ps(iy2,jy0);
1450 dz20 = _mm_sub_ps(iz2,jz0);
1451 dx21 = _mm_sub_ps(ix2,jx1);
1452 dy21 = _mm_sub_ps(iy2,jy1);
1453 dz21 = _mm_sub_ps(iz2,jz1);
1454 dx22 = _mm_sub_ps(ix2,jx2);
1455 dy22 = _mm_sub_ps(iy2,jy2);
1456 dz22 = _mm_sub_ps(iz2,jz2);
1458 /* Calculate squared distance and things based on it */
1459 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1460 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1461 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1462 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1463 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1464 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1465 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1466 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1467 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1469 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1470 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1471 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1472 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1473 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1474 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1475 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1476 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1477 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1479 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1481 fjx0 = _mm_setzero_ps();
1482 fjy0 = _mm_setzero_ps();
1483 fjz0 = _mm_setzero_ps();
1484 fjx1 = _mm_setzero_ps();
1485 fjy1 = _mm_setzero_ps();
1486 fjz1 = _mm_setzero_ps();
1487 fjx2 = _mm_setzero_ps();
1488 fjy2 = _mm_setzero_ps();
1489 fjz2 = _mm_setzero_ps();
1491 /**************************
1492 * CALCULATE INTERACTIONS *
1493 **************************/
1495 r00 = _mm_mul_ps(rsq00,rinv00);
1497 /* Calculate table index by multiplying r with table scale and truncate to integer */
1498 rt = _mm_mul_ps(r00,vftabscale);
1499 vfitab = _mm_cvttps_epi32(rt);
1501 vfeps = _mm_frcz_ps(rt);
1503 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1505 twovfeps = _mm_add_ps(vfeps,vfeps);
1506 vfitab = _mm_slli_epi32(vfitab,2);
1508 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1509 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1510 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1511 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1512 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1513 _MM_TRANSPOSE4_PS(Y,F,G,H);
1514 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1515 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1516 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
1518 /* LENNARD-JONES DISPERSION/REPULSION */
1520 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1521 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1523 fscal = _mm_add_ps(felec,fvdw);
1525 /* Update vectorial force */
1526 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1527 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1528 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1530 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1531 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1532 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1534 /**************************
1535 * CALCULATE INTERACTIONS *
1536 **************************/
1538 r01 = _mm_mul_ps(rsq01,rinv01);
1540 /* Calculate table index by multiplying r with table scale and truncate to integer */
1541 rt = _mm_mul_ps(r01,vftabscale);
1542 vfitab = _mm_cvttps_epi32(rt);
1544 vfeps = _mm_frcz_ps(rt);
1546 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1548 twovfeps = _mm_add_ps(vfeps,vfeps);
1549 vfitab = _mm_slli_epi32(vfitab,2);
1551 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1552 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1553 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1554 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1555 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1556 _MM_TRANSPOSE4_PS(Y,F,G,H);
1557 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1558 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1559 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq01,FF),_mm_mul_ps(vftabscale,rinv01)));
1563 /* Update vectorial force */
1564 fix0 = _mm_macc_ps(dx01,fscal,fix0);
1565 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
1566 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
1568 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
1569 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
1570 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
1572 /**************************
1573 * CALCULATE INTERACTIONS *
1574 **************************/
1576 r02 = _mm_mul_ps(rsq02,rinv02);
1578 /* Calculate table index by multiplying r with table scale and truncate to integer */
1579 rt = _mm_mul_ps(r02,vftabscale);
1580 vfitab = _mm_cvttps_epi32(rt);
1582 vfeps = _mm_frcz_ps(rt);
1584 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1586 twovfeps = _mm_add_ps(vfeps,vfeps);
1587 vfitab = _mm_slli_epi32(vfitab,2);
1589 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1590 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1591 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1592 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1593 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1594 _MM_TRANSPOSE4_PS(Y,F,G,H);
1595 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1596 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1597 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq02,FF),_mm_mul_ps(vftabscale,rinv02)));
1601 /* Update vectorial force */
1602 fix0 = _mm_macc_ps(dx02,fscal,fix0);
1603 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
1604 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
1606 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
1607 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
1608 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
1610 /**************************
1611 * CALCULATE INTERACTIONS *
1612 **************************/
1614 r10 = _mm_mul_ps(rsq10,rinv10);
1616 /* Calculate table index by multiplying r with table scale and truncate to integer */
1617 rt = _mm_mul_ps(r10,vftabscale);
1618 vfitab = _mm_cvttps_epi32(rt);
1620 vfeps = _mm_frcz_ps(rt);
1622 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1624 twovfeps = _mm_add_ps(vfeps,vfeps);
1625 vfitab = _mm_slli_epi32(vfitab,2);
1627 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1628 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1629 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1630 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1631 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1632 _MM_TRANSPOSE4_PS(Y,F,G,H);
1633 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1634 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1635 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1639 /* Update vectorial force */
1640 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1641 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1642 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1644 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1645 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1646 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1648 /**************************
1649 * CALCULATE INTERACTIONS *
1650 **************************/
1652 r11 = _mm_mul_ps(rsq11,rinv11);
1654 /* Calculate table index by multiplying r with table scale and truncate to integer */
1655 rt = _mm_mul_ps(r11,vftabscale);
1656 vfitab = _mm_cvttps_epi32(rt);
1658 vfeps = _mm_frcz_ps(rt);
1660 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1662 twovfeps = _mm_add_ps(vfeps,vfeps);
1663 vfitab = _mm_slli_epi32(vfitab,2);
1665 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1666 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1667 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1668 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1669 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1670 _MM_TRANSPOSE4_PS(Y,F,G,H);
1671 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1672 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1673 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
1677 /* Update vectorial force */
1678 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1679 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1680 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1682 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1683 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1684 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1686 /**************************
1687 * CALCULATE INTERACTIONS *
1688 **************************/
1690 r12 = _mm_mul_ps(rsq12,rinv12);
1692 /* Calculate table index by multiplying r with table scale and truncate to integer */
1693 rt = _mm_mul_ps(r12,vftabscale);
1694 vfitab = _mm_cvttps_epi32(rt);
1696 vfeps = _mm_frcz_ps(rt);
1698 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1700 twovfeps = _mm_add_ps(vfeps,vfeps);
1701 vfitab = _mm_slli_epi32(vfitab,2);
1703 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1704 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1705 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1706 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1707 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1708 _MM_TRANSPOSE4_PS(Y,F,G,H);
1709 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1710 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1711 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
1715 /* Update vectorial force */
1716 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1717 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1718 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1720 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1721 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1722 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1724 /**************************
1725 * CALCULATE INTERACTIONS *
1726 **************************/
1728 r20 = _mm_mul_ps(rsq20,rinv20);
1730 /* Calculate table index by multiplying r with table scale and truncate to integer */
1731 rt = _mm_mul_ps(r20,vftabscale);
1732 vfitab = _mm_cvttps_epi32(rt);
1734 vfeps = _mm_frcz_ps(rt);
1736 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1738 twovfeps = _mm_add_ps(vfeps,vfeps);
1739 vfitab = _mm_slli_epi32(vfitab,2);
1741 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1742 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1743 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1744 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1745 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1746 _MM_TRANSPOSE4_PS(Y,F,G,H);
1747 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1748 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1749 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1753 /* Update vectorial force */
1754 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1755 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1756 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1758 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1759 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1760 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1762 /**************************
1763 * CALCULATE INTERACTIONS *
1764 **************************/
1766 r21 = _mm_mul_ps(rsq21,rinv21);
1768 /* Calculate table index by multiplying r with table scale and truncate to integer */
1769 rt = _mm_mul_ps(r21,vftabscale);
1770 vfitab = _mm_cvttps_epi32(rt);
1772 vfeps = _mm_frcz_ps(rt);
1774 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1776 twovfeps = _mm_add_ps(vfeps,vfeps);
1777 vfitab = _mm_slli_epi32(vfitab,2);
1779 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1780 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1781 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1782 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1783 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1784 _MM_TRANSPOSE4_PS(Y,F,G,H);
1785 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1786 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1787 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
1791 /* Update vectorial force */
1792 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1793 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1794 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1796 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1797 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1798 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1800 /**************************
1801 * CALCULATE INTERACTIONS *
1802 **************************/
1804 r22 = _mm_mul_ps(rsq22,rinv22);
1806 /* Calculate table index by multiplying r with table scale and truncate to integer */
1807 rt = _mm_mul_ps(r22,vftabscale);
1808 vfitab = _mm_cvttps_epi32(rt);
1810 vfeps = _mm_frcz_ps(rt);
1812 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1814 twovfeps = _mm_add_ps(vfeps,vfeps);
1815 vfitab = _mm_slli_epi32(vfitab,2);
1817 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1818 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1819 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1820 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1821 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1822 _MM_TRANSPOSE4_PS(Y,F,G,H);
1823 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1824 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1825 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
1829 /* Update vectorial force */
1830 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1831 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1832 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1834 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1835 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1836 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1838 fjptrA = f+j_coord_offsetA;
1839 fjptrB = f+j_coord_offsetB;
1840 fjptrC = f+j_coord_offsetC;
1841 fjptrD = f+j_coord_offsetD;
1843 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1844 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1846 /* Inner loop uses 386 flops */
1849 if(jidx<j_index_end)
1852 /* Get j neighbor index, and coordinate index */
1853 jnrlistA = jjnr[jidx];
1854 jnrlistB = jjnr[jidx+1];
1855 jnrlistC = jjnr[jidx+2];
1856 jnrlistD = jjnr[jidx+3];
1857 /* Sign of each element will be negative for non-real atoms.
1858 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1859 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1861 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1862 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1863 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1864 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1865 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1866 j_coord_offsetA = DIM*jnrA;
1867 j_coord_offsetB = DIM*jnrB;
1868 j_coord_offsetC = DIM*jnrC;
1869 j_coord_offsetD = DIM*jnrD;
1871 /* load j atom coordinates */
1872 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1873 x+j_coord_offsetC,x+j_coord_offsetD,
1874 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1876 /* Calculate displacement vector */
1877 dx00 = _mm_sub_ps(ix0,jx0);
1878 dy00 = _mm_sub_ps(iy0,jy0);
1879 dz00 = _mm_sub_ps(iz0,jz0);
1880 dx01 = _mm_sub_ps(ix0,jx1);
1881 dy01 = _mm_sub_ps(iy0,jy1);
1882 dz01 = _mm_sub_ps(iz0,jz1);
1883 dx02 = _mm_sub_ps(ix0,jx2);
1884 dy02 = _mm_sub_ps(iy0,jy2);
1885 dz02 = _mm_sub_ps(iz0,jz2);
1886 dx10 = _mm_sub_ps(ix1,jx0);
1887 dy10 = _mm_sub_ps(iy1,jy0);
1888 dz10 = _mm_sub_ps(iz1,jz0);
1889 dx11 = _mm_sub_ps(ix1,jx1);
1890 dy11 = _mm_sub_ps(iy1,jy1);
1891 dz11 = _mm_sub_ps(iz1,jz1);
1892 dx12 = _mm_sub_ps(ix1,jx2);
1893 dy12 = _mm_sub_ps(iy1,jy2);
1894 dz12 = _mm_sub_ps(iz1,jz2);
1895 dx20 = _mm_sub_ps(ix2,jx0);
1896 dy20 = _mm_sub_ps(iy2,jy0);
1897 dz20 = _mm_sub_ps(iz2,jz0);
1898 dx21 = _mm_sub_ps(ix2,jx1);
1899 dy21 = _mm_sub_ps(iy2,jy1);
1900 dz21 = _mm_sub_ps(iz2,jz1);
1901 dx22 = _mm_sub_ps(ix2,jx2);
1902 dy22 = _mm_sub_ps(iy2,jy2);
1903 dz22 = _mm_sub_ps(iz2,jz2);
1905 /* Calculate squared distance and things based on it */
1906 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1907 rsq01 = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1908 rsq02 = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1909 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1910 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1911 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1912 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1913 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1914 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1916 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1917 rinv01 = gmx_mm_invsqrt_ps(rsq01);
1918 rinv02 = gmx_mm_invsqrt_ps(rsq02);
1919 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1920 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1921 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1922 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1923 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1924 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1926 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1928 fjx0 = _mm_setzero_ps();
1929 fjy0 = _mm_setzero_ps();
1930 fjz0 = _mm_setzero_ps();
1931 fjx1 = _mm_setzero_ps();
1932 fjy1 = _mm_setzero_ps();
1933 fjz1 = _mm_setzero_ps();
1934 fjx2 = _mm_setzero_ps();
1935 fjy2 = _mm_setzero_ps();
1936 fjz2 = _mm_setzero_ps();
1938 /**************************
1939 * CALCULATE INTERACTIONS *
1940 **************************/
1942 r00 = _mm_mul_ps(rsq00,rinv00);
1943 r00 = _mm_andnot_ps(dummy_mask,r00);
1945 /* Calculate table index by multiplying r with table scale and truncate to integer */
1946 rt = _mm_mul_ps(r00,vftabscale);
1947 vfitab = _mm_cvttps_epi32(rt);
1949 vfeps = _mm_frcz_ps(rt);
1951 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1953 twovfeps = _mm_add_ps(vfeps,vfeps);
1954 vfitab = _mm_slli_epi32(vfitab,2);
1956 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1957 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1958 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1959 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1960 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1961 _MM_TRANSPOSE4_PS(Y,F,G,H);
1962 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1963 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1964 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
1966 /* LENNARD-JONES DISPERSION/REPULSION */
1968 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1969 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1971 fscal = _mm_add_ps(felec,fvdw);
1973 fscal = _mm_andnot_ps(dummy_mask,fscal);
1975 /* Update vectorial force */
1976 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1977 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1978 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1980 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1981 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1982 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1984 /**************************
1985 * CALCULATE INTERACTIONS *
1986 **************************/
1988 r01 = _mm_mul_ps(rsq01,rinv01);
1989 r01 = _mm_andnot_ps(dummy_mask,r01);
1991 /* Calculate table index by multiplying r with table scale and truncate to integer */
1992 rt = _mm_mul_ps(r01,vftabscale);
1993 vfitab = _mm_cvttps_epi32(rt);
1995 vfeps = _mm_frcz_ps(rt);
1997 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1999 twovfeps = _mm_add_ps(vfeps,vfeps);
2000 vfitab = _mm_slli_epi32(vfitab,2);
2002 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2003 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2004 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2005 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2006 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2007 _MM_TRANSPOSE4_PS(Y,F,G,H);
2008 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2009 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2010 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq01,FF),_mm_mul_ps(vftabscale,rinv01)));
2014 fscal = _mm_andnot_ps(dummy_mask,fscal);
2016 /* Update vectorial force */
2017 fix0 = _mm_macc_ps(dx01,fscal,fix0);
2018 fiy0 = _mm_macc_ps(dy01,fscal,fiy0);
2019 fiz0 = _mm_macc_ps(dz01,fscal,fiz0);
2021 fjx1 = _mm_macc_ps(dx01,fscal,fjx1);
2022 fjy1 = _mm_macc_ps(dy01,fscal,fjy1);
2023 fjz1 = _mm_macc_ps(dz01,fscal,fjz1);
2025 /**************************
2026 * CALCULATE INTERACTIONS *
2027 **************************/
2029 r02 = _mm_mul_ps(rsq02,rinv02);
2030 r02 = _mm_andnot_ps(dummy_mask,r02);
2032 /* Calculate table index by multiplying r with table scale and truncate to integer */
2033 rt = _mm_mul_ps(r02,vftabscale);
2034 vfitab = _mm_cvttps_epi32(rt);
2036 vfeps = _mm_frcz_ps(rt);
2038 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2040 twovfeps = _mm_add_ps(vfeps,vfeps);
2041 vfitab = _mm_slli_epi32(vfitab,2);
2043 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2044 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2045 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2046 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2047 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2048 _MM_TRANSPOSE4_PS(Y,F,G,H);
2049 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2050 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2051 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq02,FF),_mm_mul_ps(vftabscale,rinv02)));
2055 fscal = _mm_andnot_ps(dummy_mask,fscal);
2057 /* Update vectorial force */
2058 fix0 = _mm_macc_ps(dx02,fscal,fix0);
2059 fiy0 = _mm_macc_ps(dy02,fscal,fiy0);
2060 fiz0 = _mm_macc_ps(dz02,fscal,fiz0);
2062 fjx2 = _mm_macc_ps(dx02,fscal,fjx2);
2063 fjy2 = _mm_macc_ps(dy02,fscal,fjy2);
2064 fjz2 = _mm_macc_ps(dz02,fscal,fjz2);
2066 /**************************
2067 * CALCULATE INTERACTIONS *
2068 **************************/
2070 r10 = _mm_mul_ps(rsq10,rinv10);
2071 r10 = _mm_andnot_ps(dummy_mask,r10);
2073 /* Calculate table index by multiplying r with table scale and truncate to integer */
2074 rt = _mm_mul_ps(r10,vftabscale);
2075 vfitab = _mm_cvttps_epi32(rt);
2077 vfeps = _mm_frcz_ps(rt);
2079 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2081 twovfeps = _mm_add_ps(vfeps,vfeps);
2082 vfitab = _mm_slli_epi32(vfitab,2);
2084 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2085 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2086 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2087 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2088 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2089 _MM_TRANSPOSE4_PS(Y,F,G,H);
2090 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2091 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2092 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
2096 fscal = _mm_andnot_ps(dummy_mask,fscal);
2098 /* Update vectorial force */
2099 fix1 = _mm_macc_ps(dx10,fscal,fix1);
2100 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
2101 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
2103 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
2104 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
2105 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
2107 /**************************
2108 * CALCULATE INTERACTIONS *
2109 **************************/
2111 r11 = _mm_mul_ps(rsq11,rinv11);
2112 r11 = _mm_andnot_ps(dummy_mask,r11);
2114 /* Calculate table index by multiplying r with table scale and truncate to integer */
2115 rt = _mm_mul_ps(r11,vftabscale);
2116 vfitab = _mm_cvttps_epi32(rt);
2118 vfeps = _mm_frcz_ps(rt);
2120 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2122 twovfeps = _mm_add_ps(vfeps,vfeps);
2123 vfitab = _mm_slli_epi32(vfitab,2);
2125 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2126 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2127 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2128 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2129 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2130 _MM_TRANSPOSE4_PS(Y,F,G,H);
2131 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2132 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2133 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
2137 fscal = _mm_andnot_ps(dummy_mask,fscal);
2139 /* Update vectorial force */
2140 fix1 = _mm_macc_ps(dx11,fscal,fix1);
2141 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
2142 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
2144 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
2145 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
2146 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
2148 /**************************
2149 * CALCULATE INTERACTIONS *
2150 **************************/
2152 r12 = _mm_mul_ps(rsq12,rinv12);
2153 r12 = _mm_andnot_ps(dummy_mask,r12);
2155 /* Calculate table index by multiplying r with table scale and truncate to integer */
2156 rt = _mm_mul_ps(r12,vftabscale);
2157 vfitab = _mm_cvttps_epi32(rt);
2159 vfeps = _mm_frcz_ps(rt);
2161 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2163 twovfeps = _mm_add_ps(vfeps,vfeps);
2164 vfitab = _mm_slli_epi32(vfitab,2);
2166 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2167 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2168 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2169 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2170 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2171 _MM_TRANSPOSE4_PS(Y,F,G,H);
2172 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2173 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2174 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
2178 fscal = _mm_andnot_ps(dummy_mask,fscal);
2180 /* Update vectorial force */
2181 fix1 = _mm_macc_ps(dx12,fscal,fix1);
2182 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
2183 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
2185 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
2186 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
2187 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
2189 /**************************
2190 * CALCULATE INTERACTIONS *
2191 **************************/
2193 r20 = _mm_mul_ps(rsq20,rinv20);
2194 r20 = _mm_andnot_ps(dummy_mask,r20);
2196 /* Calculate table index by multiplying r with table scale and truncate to integer */
2197 rt = _mm_mul_ps(r20,vftabscale);
2198 vfitab = _mm_cvttps_epi32(rt);
2200 vfeps = _mm_frcz_ps(rt);
2202 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2204 twovfeps = _mm_add_ps(vfeps,vfeps);
2205 vfitab = _mm_slli_epi32(vfitab,2);
2207 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2208 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2209 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2210 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2211 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2212 _MM_TRANSPOSE4_PS(Y,F,G,H);
2213 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2214 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2215 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
2219 fscal = _mm_andnot_ps(dummy_mask,fscal);
2221 /* Update vectorial force */
2222 fix2 = _mm_macc_ps(dx20,fscal,fix2);
2223 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
2224 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
2226 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
2227 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
2228 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
2230 /**************************
2231 * CALCULATE INTERACTIONS *
2232 **************************/
2234 r21 = _mm_mul_ps(rsq21,rinv21);
2235 r21 = _mm_andnot_ps(dummy_mask,r21);
2237 /* Calculate table index by multiplying r with table scale and truncate to integer */
2238 rt = _mm_mul_ps(r21,vftabscale);
2239 vfitab = _mm_cvttps_epi32(rt);
2241 vfeps = _mm_frcz_ps(rt);
2243 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2245 twovfeps = _mm_add_ps(vfeps,vfeps);
2246 vfitab = _mm_slli_epi32(vfitab,2);
2248 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2249 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2250 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2251 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2252 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2253 _MM_TRANSPOSE4_PS(Y,F,G,H);
2254 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2255 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2256 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
2260 fscal = _mm_andnot_ps(dummy_mask,fscal);
2262 /* Update vectorial force */
2263 fix2 = _mm_macc_ps(dx21,fscal,fix2);
2264 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
2265 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
2267 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
2268 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
2269 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
2271 /**************************
2272 * CALCULATE INTERACTIONS *
2273 **************************/
2275 r22 = _mm_mul_ps(rsq22,rinv22);
2276 r22 = _mm_andnot_ps(dummy_mask,r22);
2278 /* Calculate table index by multiplying r with table scale and truncate to integer */
2279 rt = _mm_mul_ps(r22,vftabscale);
2280 vfitab = _mm_cvttps_epi32(rt);
2282 vfeps = _mm_frcz_ps(rt);
2284 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2286 twovfeps = _mm_add_ps(vfeps,vfeps);
2287 vfitab = _mm_slli_epi32(vfitab,2);
2289 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2290 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2291 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2292 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2293 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2294 _MM_TRANSPOSE4_PS(Y,F,G,H);
2295 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2296 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2297 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
2301 fscal = _mm_andnot_ps(dummy_mask,fscal);
2303 /* Update vectorial force */
2304 fix2 = _mm_macc_ps(dx22,fscal,fix2);
2305 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
2306 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
2308 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
2309 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
2310 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
2312 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2313 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2314 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2315 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2317 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2318 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2320 /* Inner loop uses 395 flops */
2323 /* End of innermost loop */
2325 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2326 f+i_coord_offset,fshift+i_shift_offset);
2328 /* Increment number of inner iterations */
2329 inneriter += j_index_end - j_index_start;
2331 /* Outer loop uses 18 flops */
2334 /* Increment number of outer iterations */
2337 /* Update outer/inner flops */
2339 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*395);