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_ElecCSTab_VdwNone_GeomW4W4_VF_avx_128_fma_single
52 * Electrostatics interaction: CubicSplineTable
53 * VdW interaction: None
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCSTab_VdwNone_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 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
86 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
89 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
90 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
91 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
92 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
93 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
94 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
95 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
96 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
97 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
98 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
99 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
100 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
101 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
102 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
103 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
104 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
107 __m128i ifour = _mm_set1_epi32(4);
108 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
110 __m128 dummy_mask,cutoff_mask;
111 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
112 __m128 one = _mm_set1_ps(1.0);
113 __m128 two = _mm_set1_ps(2.0);
119 jindex = nlist->jindex;
121 shiftidx = nlist->shift;
123 shiftvec = fr->shift_vec[0];
124 fshift = fr->fshift[0];
125 facel = _mm_set1_ps(fr->epsfac);
126 charge = mdatoms->chargeA;
128 vftab = kernel_data->table_elec->data;
129 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
131 /* Setup water-specific parameters */
132 inr = nlist->iinr[0];
133 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
134 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
135 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
137 jq1 = _mm_set1_ps(charge[inr+1]);
138 jq2 = _mm_set1_ps(charge[inr+2]);
139 jq3 = _mm_set1_ps(charge[inr+3]);
140 qq11 = _mm_mul_ps(iq1,jq1);
141 qq12 = _mm_mul_ps(iq1,jq2);
142 qq13 = _mm_mul_ps(iq1,jq3);
143 qq21 = _mm_mul_ps(iq2,jq1);
144 qq22 = _mm_mul_ps(iq2,jq2);
145 qq23 = _mm_mul_ps(iq2,jq3);
146 qq31 = _mm_mul_ps(iq3,jq1);
147 qq32 = _mm_mul_ps(iq3,jq2);
148 qq33 = _mm_mul_ps(iq3,jq3);
150 /* Avoid stupid compiler warnings */
151 jnrA = jnrB = jnrC = jnrD = 0;
160 for(iidx=0;iidx<4*DIM;iidx++)
165 /* Start outer loop over neighborlists */
166 for(iidx=0; iidx<nri; iidx++)
168 /* Load shift vector for this list */
169 i_shift_offset = DIM*shiftidx[iidx];
171 /* Load limits for loop over neighbors */
172 j_index_start = jindex[iidx];
173 j_index_end = jindex[iidx+1];
175 /* Get outer coordinate index */
177 i_coord_offset = DIM*inr;
179 /* Load i particle coords and add shift vector */
180 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
181 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
183 fix1 = _mm_setzero_ps();
184 fiy1 = _mm_setzero_ps();
185 fiz1 = _mm_setzero_ps();
186 fix2 = _mm_setzero_ps();
187 fiy2 = _mm_setzero_ps();
188 fiz2 = _mm_setzero_ps();
189 fix3 = _mm_setzero_ps();
190 fiy3 = _mm_setzero_ps();
191 fiz3 = _mm_setzero_ps();
193 /* Reset potential sums */
194 velecsum = _mm_setzero_ps();
196 /* Start inner kernel loop */
197 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
200 /* Get j neighbor index, and coordinate index */
205 j_coord_offsetA = DIM*jnrA;
206 j_coord_offsetB = DIM*jnrB;
207 j_coord_offsetC = DIM*jnrC;
208 j_coord_offsetD = DIM*jnrD;
210 /* load j atom coordinates */
211 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
212 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
213 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
215 /* Calculate displacement vector */
216 dx11 = _mm_sub_ps(ix1,jx1);
217 dy11 = _mm_sub_ps(iy1,jy1);
218 dz11 = _mm_sub_ps(iz1,jz1);
219 dx12 = _mm_sub_ps(ix1,jx2);
220 dy12 = _mm_sub_ps(iy1,jy2);
221 dz12 = _mm_sub_ps(iz1,jz2);
222 dx13 = _mm_sub_ps(ix1,jx3);
223 dy13 = _mm_sub_ps(iy1,jy3);
224 dz13 = _mm_sub_ps(iz1,jz3);
225 dx21 = _mm_sub_ps(ix2,jx1);
226 dy21 = _mm_sub_ps(iy2,jy1);
227 dz21 = _mm_sub_ps(iz2,jz1);
228 dx22 = _mm_sub_ps(ix2,jx2);
229 dy22 = _mm_sub_ps(iy2,jy2);
230 dz22 = _mm_sub_ps(iz2,jz2);
231 dx23 = _mm_sub_ps(ix2,jx3);
232 dy23 = _mm_sub_ps(iy2,jy3);
233 dz23 = _mm_sub_ps(iz2,jz3);
234 dx31 = _mm_sub_ps(ix3,jx1);
235 dy31 = _mm_sub_ps(iy3,jy1);
236 dz31 = _mm_sub_ps(iz3,jz1);
237 dx32 = _mm_sub_ps(ix3,jx2);
238 dy32 = _mm_sub_ps(iy3,jy2);
239 dz32 = _mm_sub_ps(iz3,jz2);
240 dx33 = _mm_sub_ps(ix3,jx3);
241 dy33 = _mm_sub_ps(iy3,jy3);
242 dz33 = _mm_sub_ps(iz3,jz3);
244 /* Calculate squared distance and things based on it */
245 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
246 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
247 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
248 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
249 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
250 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
251 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
252 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
253 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
255 rinv11 = gmx_mm_invsqrt_ps(rsq11);
256 rinv12 = gmx_mm_invsqrt_ps(rsq12);
257 rinv13 = gmx_mm_invsqrt_ps(rsq13);
258 rinv21 = gmx_mm_invsqrt_ps(rsq21);
259 rinv22 = gmx_mm_invsqrt_ps(rsq22);
260 rinv23 = gmx_mm_invsqrt_ps(rsq23);
261 rinv31 = gmx_mm_invsqrt_ps(rsq31);
262 rinv32 = gmx_mm_invsqrt_ps(rsq32);
263 rinv33 = gmx_mm_invsqrt_ps(rsq33);
265 fjx1 = _mm_setzero_ps();
266 fjy1 = _mm_setzero_ps();
267 fjz1 = _mm_setzero_ps();
268 fjx2 = _mm_setzero_ps();
269 fjy2 = _mm_setzero_ps();
270 fjz2 = _mm_setzero_ps();
271 fjx3 = _mm_setzero_ps();
272 fjy3 = _mm_setzero_ps();
273 fjz3 = _mm_setzero_ps();
275 /**************************
276 * CALCULATE INTERACTIONS *
277 **************************/
279 r11 = _mm_mul_ps(rsq11,rinv11);
281 /* Calculate table index by multiplying r with table scale and truncate to integer */
282 rt = _mm_mul_ps(r11,vftabscale);
283 vfitab = _mm_cvttps_epi32(rt);
285 vfeps = _mm_frcz_ps(rt);
287 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
289 twovfeps = _mm_add_ps(vfeps,vfeps);
290 vfitab = _mm_slli_epi32(vfitab,2);
292 /* CUBIC SPLINE TABLE ELECTROSTATICS */
293 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
294 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
295 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
296 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
297 _MM_TRANSPOSE4_PS(Y,F,G,H);
298 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
299 VV = _mm_macc_ps(vfeps,Fp,Y);
300 velec = _mm_mul_ps(qq11,VV);
301 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
302 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
304 /* Update potential sum for this i atom from the interaction with this j atom. */
305 velecsum = _mm_add_ps(velecsum,velec);
309 /* Update vectorial force */
310 fix1 = _mm_macc_ps(dx11,fscal,fix1);
311 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
312 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
314 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
315 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
316 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
318 /**************************
319 * CALCULATE INTERACTIONS *
320 **************************/
322 r12 = _mm_mul_ps(rsq12,rinv12);
324 /* Calculate table index by multiplying r with table scale and truncate to integer */
325 rt = _mm_mul_ps(r12,vftabscale);
326 vfitab = _mm_cvttps_epi32(rt);
328 vfeps = _mm_frcz_ps(rt);
330 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
332 twovfeps = _mm_add_ps(vfeps,vfeps);
333 vfitab = _mm_slli_epi32(vfitab,2);
335 /* CUBIC SPLINE TABLE ELECTROSTATICS */
336 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
337 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
338 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
339 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
340 _MM_TRANSPOSE4_PS(Y,F,G,H);
341 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
342 VV = _mm_macc_ps(vfeps,Fp,Y);
343 velec = _mm_mul_ps(qq12,VV);
344 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
345 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
347 /* Update potential sum for this i atom from the interaction with this j atom. */
348 velecsum = _mm_add_ps(velecsum,velec);
352 /* Update vectorial force */
353 fix1 = _mm_macc_ps(dx12,fscal,fix1);
354 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
355 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
357 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
358 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
359 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
361 /**************************
362 * CALCULATE INTERACTIONS *
363 **************************/
365 r13 = _mm_mul_ps(rsq13,rinv13);
367 /* Calculate table index by multiplying r with table scale and truncate to integer */
368 rt = _mm_mul_ps(r13,vftabscale);
369 vfitab = _mm_cvttps_epi32(rt);
371 vfeps = _mm_frcz_ps(rt);
373 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
375 twovfeps = _mm_add_ps(vfeps,vfeps);
376 vfitab = _mm_slli_epi32(vfitab,2);
378 /* CUBIC SPLINE TABLE ELECTROSTATICS */
379 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
380 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
381 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
382 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
383 _MM_TRANSPOSE4_PS(Y,F,G,H);
384 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
385 VV = _mm_macc_ps(vfeps,Fp,Y);
386 velec = _mm_mul_ps(qq13,VV);
387 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
388 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
390 /* Update potential sum for this i atom from the interaction with this j atom. */
391 velecsum = _mm_add_ps(velecsum,velec);
395 /* Update vectorial force */
396 fix1 = _mm_macc_ps(dx13,fscal,fix1);
397 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
398 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
400 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
401 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
402 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
404 /**************************
405 * CALCULATE INTERACTIONS *
406 **************************/
408 r21 = _mm_mul_ps(rsq21,rinv21);
410 /* Calculate table index by multiplying r with table scale and truncate to integer */
411 rt = _mm_mul_ps(r21,vftabscale);
412 vfitab = _mm_cvttps_epi32(rt);
414 vfeps = _mm_frcz_ps(rt);
416 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
418 twovfeps = _mm_add_ps(vfeps,vfeps);
419 vfitab = _mm_slli_epi32(vfitab,2);
421 /* CUBIC SPLINE TABLE ELECTROSTATICS */
422 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
423 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
424 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
425 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
426 _MM_TRANSPOSE4_PS(Y,F,G,H);
427 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
428 VV = _mm_macc_ps(vfeps,Fp,Y);
429 velec = _mm_mul_ps(qq21,VV);
430 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
431 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
433 /* Update potential sum for this i atom from the interaction with this j atom. */
434 velecsum = _mm_add_ps(velecsum,velec);
438 /* Update vectorial force */
439 fix2 = _mm_macc_ps(dx21,fscal,fix2);
440 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
441 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
443 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
444 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
445 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
447 /**************************
448 * CALCULATE INTERACTIONS *
449 **************************/
451 r22 = _mm_mul_ps(rsq22,rinv22);
453 /* Calculate table index by multiplying r with table scale and truncate to integer */
454 rt = _mm_mul_ps(r22,vftabscale);
455 vfitab = _mm_cvttps_epi32(rt);
457 vfeps = _mm_frcz_ps(rt);
459 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
461 twovfeps = _mm_add_ps(vfeps,vfeps);
462 vfitab = _mm_slli_epi32(vfitab,2);
464 /* CUBIC SPLINE TABLE ELECTROSTATICS */
465 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
466 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
467 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
468 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
469 _MM_TRANSPOSE4_PS(Y,F,G,H);
470 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
471 VV = _mm_macc_ps(vfeps,Fp,Y);
472 velec = _mm_mul_ps(qq22,VV);
473 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
474 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
476 /* Update potential sum for this i atom from the interaction with this j atom. */
477 velecsum = _mm_add_ps(velecsum,velec);
481 /* Update vectorial force */
482 fix2 = _mm_macc_ps(dx22,fscal,fix2);
483 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
484 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
486 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
487 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
488 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
490 /**************************
491 * CALCULATE INTERACTIONS *
492 **************************/
494 r23 = _mm_mul_ps(rsq23,rinv23);
496 /* Calculate table index by multiplying r with table scale and truncate to integer */
497 rt = _mm_mul_ps(r23,vftabscale);
498 vfitab = _mm_cvttps_epi32(rt);
500 vfeps = _mm_frcz_ps(rt);
502 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
504 twovfeps = _mm_add_ps(vfeps,vfeps);
505 vfitab = _mm_slli_epi32(vfitab,2);
507 /* CUBIC SPLINE TABLE ELECTROSTATICS */
508 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
509 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
510 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
511 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
512 _MM_TRANSPOSE4_PS(Y,F,G,H);
513 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
514 VV = _mm_macc_ps(vfeps,Fp,Y);
515 velec = _mm_mul_ps(qq23,VV);
516 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
517 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
519 /* Update potential sum for this i atom from the interaction with this j atom. */
520 velecsum = _mm_add_ps(velecsum,velec);
524 /* Update vectorial force */
525 fix2 = _mm_macc_ps(dx23,fscal,fix2);
526 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
527 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
529 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
530 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
531 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
533 /**************************
534 * CALCULATE INTERACTIONS *
535 **************************/
537 r31 = _mm_mul_ps(rsq31,rinv31);
539 /* Calculate table index by multiplying r with table scale and truncate to integer */
540 rt = _mm_mul_ps(r31,vftabscale);
541 vfitab = _mm_cvttps_epi32(rt);
543 vfeps = _mm_frcz_ps(rt);
545 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
547 twovfeps = _mm_add_ps(vfeps,vfeps);
548 vfitab = _mm_slli_epi32(vfitab,2);
550 /* CUBIC SPLINE TABLE ELECTROSTATICS */
551 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
552 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
553 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
554 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
555 _MM_TRANSPOSE4_PS(Y,F,G,H);
556 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
557 VV = _mm_macc_ps(vfeps,Fp,Y);
558 velec = _mm_mul_ps(qq31,VV);
559 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
560 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
562 /* Update potential sum for this i atom from the interaction with this j atom. */
563 velecsum = _mm_add_ps(velecsum,velec);
567 /* Update vectorial force */
568 fix3 = _mm_macc_ps(dx31,fscal,fix3);
569 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
570 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
572 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
573 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
574 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
576 /**************************
577 * CALCULATE INTERACTIONS *
578 **************************/
580 r32 = _mm_mul_ps(rsq32,rinv32);
582 /* Calculate table index by multiplying r with table scale and truncate to integer */
583 rt = _mm_mul_ps(r32,vftabscale);
584 vfitab = _mm_cvttps_epi32(rt);
586 vfeps = _mm_frcz_ps(rt);
588 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
590 twovfeps = _mm_add_ps(vfeps,vfeps);
591 vfitab = _mm_slli_epi32(vfitab,2);
593 /* CUBIC SPLINE TABLE ELECTROSTATICS */
594 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
595 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
596 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
597 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
598 _MM_TRANSPOSE4_PS(Y,F,G,H);
599 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
600 VV = _mm_macc_ps(vfeps,Fp,Y);
601 velec = _mm_mul_ps(qq32,VV);
602 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
603 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
605 /* Update potential sum for this i atom from the interaction with this j atom. */
606 velecsum = _mm_add_ps(velecsum,velec);
610 /* Update vectorial force */
611 fix3 = _mm_macc_ps(dx32,fscal,fix3);
612 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
613 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
615 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
616 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
617 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
619 /**************************
620 * CALCULATE INTERACTIONS *
621 **************************/
623 r33 = _mm_mul_ps(rsq33,rinv33);
625 /* Calculate table index by multiplying r with table scale and truncate to integer */
626 rt = _mm_mul_ps(r33,vftabscale);
627 vfitab = _mm_cvttps_epi32(rt);
629 vfeps = _mm_frcz_ps(rt);
631 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
633 twovfeps = _mm_add_ps(vfeps,vfeps);
634 vfitab = _mm_slli_epi32(vfitab,2);
636 /* CUBIC SPLINE TABLE ELECTROSTATICS */
637 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
638 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
639 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
640 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
641 _MM_TRANSPOSE4_PS(Y,F,G,H);
642 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
643 VV = _mm_macc_ps(vfeps,Fp,Y);
644 velec = _mm_mul_ps(qq33,VV);
645 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
646 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
648 /* Update potential sum for this i atom from the interaction with this j atom. */
649 velecsum = _mm_add_ps(velecsum,velec);
653 /* Update vectorial force */
654 fix3 = _mm_macc_ps(dx33,fscal,fix3);
655 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
656 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
658 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
659 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
660 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
662 fjptrA = f+j_coord_offsetA;
663 fjptrB = f+j_coord_offsetB;
664 fjptrC = f+j_coord_offsetC;
665 fjptrD = f+j_coord_offsetD;
667 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
668 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
670 /* Inner loop uses 414 flops */
676 /* Get j neighbor index, and coordinate index */
677 jnrlistA = jjnr[jidx];
678 jnrlistB = jjnr[jidx+1];
679 jnrlistC = jjnr[jidx+2];
680 jnrlistD = jjnr[jidx+3];
681 /* Sign of each element will be negative for non-real atoms.
682 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
683 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
685 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
686 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
687 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
688 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
689 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
690 j_coord_offsetA = DIM*jnrA;
691 j_coord_offsetB = DIM*jnrB;
692 j_coord_offsetC = DIM*jnrC;
693 j_coord_offsetD = DIM*jnrD;
695 /* load j atom coordinates */
696 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
697 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
698 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
700 /* Calculate displacement vector */
701 dx11 = _mm_sub_ps(ix1,jx1);
702 dy11 = _mm_sub_ps(iy1,jy1);
703 dz11 = _mm_sub_ps(iz1,jz1);
704 dx12 = _mm_sub_ps(ix1,jx2);
705 dy12 = _mm_sub_ps(iy1,jy2);
706 dz12 = _mm_sub_ps(iz1,jz2);
707 dx13 = _mm_sub_ps(ix1,jx3);
708 dy13 = _mm_sub_ps(iy1,jy3);
709 dz13 = _mm_sub_ps(iz1,jz3);
710 dx21 = _mm_sub_ps(ix2,jx1);
711 dy21 = _mm_sub_ps(iy2,jy1);
712 dz21 = _mm_sub_ps(iz2,jz1);
713 dx22 = _mm_sub_ps(ix2,jx2);
714 dy22 = _mm_sub_ps(iy2,jy2);
715 dz22 = _mm_sub_ps(iz2,jz2);
716 dx23 = _mm_sub_ps(ix2,jx3);
717 dy23 = _mm_sub_ps(iy2,jy3);
718 dz23 = _mm_sub_ps(iz2,jz3);
719 dx31 = _mm_sub_ps(ix3,jx1);
720 dy31 = _mm_sub_ps(iy3,jy1);
721 dz31 = _mm_sub_ps(iz3,jz1);
722 dx32 = _mm_sub_ps(ix3,jx2);
723 dy32 = _mm_sub_ps(iy3,jy2);
724 dz32 = _mm_sub_ps(iz3,jz2);
725 dx33 = _mm_sub_ps(ix3,jx3);
726 dy33 = _mm_sub_ps(iy3,jy3);
727 dz33 = _mm_sub_ps(iz3,jz3);
729 /* Calculate squared distance and things based on it */
730 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
731 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
732 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
733 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
734 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
735 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
736 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
737 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
738 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
740 rinv11 = gmx_mm_invsqrt_ps(rsq11);
741 rinv12 = gmx_mm_invsqrt_ps(rsq12);
742 rinv13 = gmx_mm_invsqrt_ps(rsq13);
743 rinv21 = gmx_mm_invsqrt_ps(rsq21);
744 rinv22 = gmx_mm_invsqrt_ps(rsq22);
745 rinv23 = gmx_mm_invsqrt_ps(rsq23);
746 rinv31 = gmx_mm_invsqrt_ps(rsq31);
747 rinv32 = gmx_mm_invsqrt_ps(rsq32);
748 rinv33 = gmx_mm_invsqrt_ps(rsq33);
750 fjx1 = _mm_setzero_ps();
751 fjy1 = _mm_setzero_ps();
752 fjz1 = _mm_setzero_ps();
753 fjx2 = _mm_setzero_ps();
754 fjy2 = _mm_setzero_ps();
755 fjz2 = _mm_setzero_ps();
756 fjx3 = _mm_setzero_ps();
757 fjy3 = _mm_setzero_ps();
758 fjz3 = _mm_setzero_ps();
760 /**************************
761 * CALCULATE INTERACTIONS *
762 **************************/
764 r11 = _mm_mul_ps(rsq11,rinv11);
765 r11 = _mm_andnot_ps(dummy_mask,r11);
767 /* Calculate table index by multiplying r with table scale and truncate to integer */
768 rt = _mm_mul_ps(r11,vftabscale);
769 vfitab = _mm_cvttps_epi32(rt);
771 vfeps = _mm_frcz_ps(rt);
773 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
775 twovfeps = _mm_add_ps(vfeps,vfeps);
776 vfitab = _mm_slli_epi32(vfitab,2);
778 /* CUBIC SPLINE TABLE ELECTROSTATICS */
779 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
780 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
781 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
782 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
783 _MM_TRANSPOSE4_PS(Y,F,G,H);
784 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
785 VV = _mm_macc_ps(vfeps,Fp,Y);
786 velec = _mm_mul_ps(qq11,VV);
787 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
788 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
790 /* Update potential sum for this i atom from the interaction with this j atom. */
791 velec = _mm_andnot_ps(dummy_mask,velec);
792 velecsum = _mm_add_ps(velecsum,velec);
796 fscal = _mm_andnot_ps(dummy_mask,fscal);
798 /* Update vectorial force */
799 fix1 = _mm_macc_ps(dx11,fscal,fix1);
800 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
801 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
803 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
804 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
805 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
807 /**************************
808 * CALCULATE INTERACTIONS *
809 **************************/
811 r12 = _mm_mul_ps(rsq12,rinv12);
812 r12 = _mm_andnot_ps(dummy_mask,r12);
814 /* Calculate table index by multiplying r with table scale and truncate to integer */
815 rt = _mm_mul_ps(r12,vftabscale);
816 vfitab = _mm_cvttps_epi32(rt);
818 vfeps = _mm_frcz_ps(rt);
820 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
822 twovfeps = _mm_add_ps(vfeps,vfeps);
823 vfitab = _mm_slli_epi32(vfitab,2);
825 /* CUBIC SPLINE TABLE ELECTROSTATICS */
826 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
827 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
828 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
829 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
830 _MM_TRANSPOSE4_PS(Y,F,G,H);
831 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
832 VV = _mm_macc_ps(vfeps,Fp,Y);
833 velec = _mm_mul_ps(qq12,VV);
834 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
835 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
837 /* Update potential sum for this i atom from the interaction with this j atom. */
838 velec = _mm_andnot_ps(dummy_mask,velec);
839 velecsum = _mm_add_ps(velecsum,velec);
843 fscal = _mm_andnot_ps(dummy_mask,fscal);
845 /* Update vectorial force */
846 fix1 = _mm_macc_ps(dx12,fscal,fix1);
847 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
848 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
850 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
851 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
852 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
854 /**************************
855 * CALCULATE INTERACTIONS *
856 **************************/
858 r13 = _mm_mul_ps(rsq13,rinv13);
859 r13 = _mm_andnot_ps(dummy_mask,r13);
861 /* Calculate table index by multiplying r with table scale and truncate to integer */
862 rt = _mm_mul_ps(r13,vftabscale);
863 vfitab = _mm_cvttps_epi32(rt);
865 vfeps = _mm_frcz_ps(rt);
867 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
869 twovfeps = _mm_add_ps(vfeps,vfeps);
870 vfitab = _mm_slli_epi32(vfitab,2);
872 /* CUBIC SPLINE TABLE ELECTROSTATICS */
873 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
874 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
875 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
876 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
877 _MM_TRANSPOSE4_PS(Y,F,G,H);
878 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
879 VV = _mm_macc_ps(vfeps,Fp,Y);
880 velec = _mm_mul_ps(qq13,VV);
881 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
882 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
884 /* Update potential sum for this i atom from the interaction with this j atom. */
885 velec = _mm_andnot_ps(dummy_mask,velec);
886 velecsum = _mm_add_ps(velecsum,velec);
890 fscal = _mm_andnot_ps(dummy_mask,fscal);
892 /* Update vectorial force */
893 fix1 = _mm_macc_ps(dx13,fscal,fix1);
894 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
895 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
897 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
898 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
899 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
901 /**************************
902 * CALCULATE INTERACTIONS *
903 **************************/
905 r21 = _mm_mul_ps(rsq21,rinv21);
906 r21 = _mm_andnot_ps(dummy_mask,r21);
908 /* Calculate table index by multiplying r with table scale and truncate to integer */
909 rt = _mm_mul_ps(r21,vftabscale);
910 vfitab = _mm_cvttps_epi32(rt);
912 vfeps = _mm_frcz_ps(rt);
914 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
916 twovfeps = _mm_add_ps(vfeps,vfeps);
917 vfitab = _mm_slli_epi32(vfitab,2);
919 /* CUBIC SPLINE TABLE ELECTROSTATICS */
920 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
921 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
922 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
923 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
924 _MM_TRANSPOSE4_PS(Y,F,G,H);
925 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
926 VV = _mm_macc_ps(vfeps,Fp,Y);
927 velec = _mm_mul_ps(qq21,VV);
928 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
929 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
931 /* Update potential sum for this i atom from the interaction with this j atom. */
932 velec = _mm_andnot_ps(dummy_mask,velec);
933 velecsum = _mm_add_ps(velecsum,velec);
937 fscal = _mm_andnot_ps(dummy_mask,fscal);
939 /* Update vectorial force */
940 fix2 = _mm_macc_ps(dx21,fscal,fix2);
941 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
942 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
944 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
945 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
946 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
948 /**************************
949 * CALCULATE INTERACTIONS *
950 **************************/
952 r22 = _mm_mul_ps(rsq22,rinv22);
953 r22 = _mm_andnot_ps(dummy_mask,r22);
955 /* Calculate table index by multiplying r with table scale and truncate to integer */
956 rt = _mm_mul_ps(r22,vftabscale);
957 vfitab = _mm_cvttps_epi32(rt);
959 vfeps = _mm_frcz_ps(rt);
961 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
963 twovfeps = _mm_add_ps(vfeps,vfeps);
964 vfitab = _mm_slli_epi32(vfitab,2);
966 /* CUBIC SPLINE TABLE ELECTROSTATICS */
967 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
968 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
969 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
970 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
971 _MM_TRANSPOSE4_PS(Y,F,G,H);
972 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
973 VV = _mm_macc_ps(vfeps,Fp,Y);
974 velec = _mm_mul_ps(qq22,VV);
975 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
976 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
978 /* Update potential sum for this i atom from the interaction with this j atom. */
979 velec = _mm_andnot_ps(dummy_mask,velec);
980 velecsum = _mm_add_ps(velecsum,velec);
984 fscal = _mm_andnot_ps(dummy_mask,fscal);
986 /* Update vectorial force */
987 fix2 = _mm_macc_ps(dx22,fscal,fix2);
988 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
989 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
991 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
992 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
993 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
995 /**************************
996 * CALCULATE INTERACTIONS *
997 **************************/
999 r23 = _mm_mul_ps(rsq23,rinv23);
1000 r23 = _mm_andnot_ps(dummy_mask,r23);
1002 /* Calculate table index by multiplying r with table scale and truncate to integer */
1003 rt = _mm_mul_ps(r23,vftabscale);
1004 vfitab = _mm_cvttps_epi32(rt);
1006 vfeps = _mm_frcz_ps(rt);
1008 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1010 twovfeps = _mm_add_ps(vfeps,vfeps);
1011 vfitab = _mm_slli_epi32(vfitab,2);
1013 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1014 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1015 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1016 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1017 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1018 _MM_TRANSPOSE4_PS(Y,F,G,H);
1019 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1020 VV = _mm_macc_ps(vfeps,Fp,Y);
1021 velec = _mm_mul_ps(qq23,VV);
1022 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1023 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
1025 /* Update potential sum for this i atom from the interaction with this j atom. */
1026 velec = _mm_andnot_ps(dummy_mask,velec);
1027 velecsum = _mm_add_ps(velecsum,velec);
1031 fscal = _mm_andnot_ps(dummy_mask,fscal);
1033 /* Update vectorial force */
1034 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1035 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1036 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1038 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1039 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1040 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1042 /**************************
1043 * CALCULATE INTERACTIONS *
1044 **************************/
1046 r31 = _mm_mul_ps(rsq31,rinv31);
1047 r31 = _mm_andnot_ps(dummy_mask,r31);
1049 /* Calculate table index by multiplying r with table scale and truncate to integer */
1050 rt = _mm_mul_ps(r31,vftabscale);
1051 vfitab = _mm_cvttps_epi32(rt);
1053 vfeps = _mm_frcz_ps(rt);
1055 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1057 twovfeps = _mm_add_ps(vfeps,vfeps);
1058 vfitab = _mm_slli_epi32(vfitab,2);
1060 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1061 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1062 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1063 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1064 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1065 _MM_TRANSPOSE4_PS(Y,F,G,H);
1066 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1067 VV = _mm_macc_ps(vfeps,Fp,Y);
1068 velec = _mm_mul_ps(qq31,VV);
1069 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1070 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
1072 /* Update potential sum for this i atom from the interaction with this j atom. */
1073 velec = _mm_andnot_ps(dummy_mask,velec);
1074 velecsum = _mm_add_ps(velecsum,velec);
1078 fscal = _mm_andnot_ps(dummy_mask,fscal);
1080 /* Update vectorial force */
1081 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1082 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1083 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1085 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1086 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1087 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1089 /**************************
1090 * CALCULATE INTERACTIONS *
1091 **************************/
1093 r32 = _mm_mul_ps(rsq32,rinv32);
1094 r32 = _mm_andnot_ps(dummy_mask,r32);
1096 /* Calculate table index by multiplying r with table scale and truncate to integer */
1097 rt = _mm_mul_ps(r32,vftabscale);
1098 vfitab = _mm_cvttps_epi32(rt);
1100 vfeps = _mm_frcz_ps(rt);
1102 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1104 twovfeps = _mm_add_ps(vfeps,vfeps);
1105 vfitab = _mm_slli_epi32(vfitab,2);
1107 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1108 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1109 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1110 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1111 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1112 _MM_TRANSPOSE4_PS(Y,F,G,H);
1113 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1114 VV = _mm_macc_ps(vfeps,Fp,Y);
1115 velec = _mm_mul_ps(qq32,VV);
1116 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1117 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
1119 /* Update potential sum for this i atom from the interaction with this j atom. */
1120 velec = _mm_andnot_ps(dummy_mask,velec);
1121 velecsum = _mm_add_ps(velecsum,velec);
1125 fscal = _mm_andnot_ps(dummy_mask,fscal);
1127 /* Update vectorial force */
1128 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1129 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1130 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1132 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1133 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1134 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1136 /**************************
1137 * CALCULATE INTERACTIONS *
1138 **************************/
1140 r33 = _mm_mul_ps(rsq33,rinv33);
1141 r33 = _mm_andnot_ps(dummy_mask,r33);
1143 /* Calculate table index by multiplying r with table scale and truncate to integer */
1144 rt = _mm_mul_ps(r33,vftabscale);
1145 vfitab = _mm_cvttps_epi32(rt);
1147 vfeps = _mm_frcz_ps(rt);
1149 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1151 twovfeps = _mm_add_ps(vfeps,vfeps);
1152 vfitab = _mm_slli_epi32(vfitab,2);
1154 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1155 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1156 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1157 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1158 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1159 _MM_TRANSPOSE4_PS(Y,F,G,H);
1160 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1161 VV = _mm_macc_ps(vfeps,Fp,Y);
1162 velec = _mm_mul_ps(qq33,VV);
1163 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1164 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
1166 /* Update potential sum for this i atom from the interaction with this j atom. */
1167 velec = _mm_andnot_ps(dummy_mask,velec);
1168 velecsum = _mm_add_ps(velecsum,velec);
1172 fscal = _mm_andnot_ps(dummy_mask,fscal);
1174 /* Update vectorial force */
1175 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1176 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1177 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1179 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1180 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1181 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1183 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1184 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1185 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1186 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1188 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1189 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1191 /* Inner loop uses 423 flops */
1194 /* End of innermost loop */
1196 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1197 f+i_coord_offset+DIM,fshift+i_shift_offset);
1200 /* Update potential energies */
1201 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1203 /* Increment number of inner iterations */
1204 inneriter += j_index_end - j_index_start;
1206 /* Outer loop uses 19 flops */
1209 /* Increment number of outer iterations */
1212 /* Update outer/inner flops */
1214 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*423);
1217 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomW4W4_F_avx_128_fma_single
1218 * Electrostatics interaction: CubicSplineTable
1219 * VdW interaction: None
1220 * Geometry: Water4-Water4
1221 * Calculate force/pot: Force
1224 nb_kernel_ElecCSTab_VdwNone_GeomW4W4_F_avx_128_fma_single
1225 (t_nblist * gmx_restrict nlist,
1226 rvec * gmx_restrict xx,
1227 rvec * gmx_restrict ff,
1228 t_forcerec * gmx_restrict fr,
1229 t_mdatoms * gmx_restrict mdatoms,
1230 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1231 t_nrnb * gmx_restrict nrnb)
1233 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1234 * just 0 for non-waters.
1235 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1236 * jnr indices corresponding to data put in the four positions in the SIMD register.
1238 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1239 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1240 int jnrA,jnrB,jnrC,jnrD;
1241 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1242 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1243 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1244 real rcutoff_scalar;
1245 real *shiftvec,*fshift,*x,*f;
1246 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1247 real scratch[4*DIM];
1248 __m128 fscal,rcutoff,rcutoff2,jidxall;
1250 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1252 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1254 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1255 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1256 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1257 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1258 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1259 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1260 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1261 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1262 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1263 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1264 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1265 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1266 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1267 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1268 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1269 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1270 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1273 __m128i ifour = _mm_set1_epi32(4);
1274 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
1276 __m128 dummy_mask,cutoff_mask;
1277 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1278 __m128 one = _mm_set1_ps(1.0);
1279 __m128 two = _mm_set1_ps(2.0);
1285 jindex = nlist->jindex;
1287 shiftidx = nlist->shift;
1289 shiftvec = fr->shift_vec[0];
1290 fshift = fr->fshift[0];
1291 facel = _mm_set1_ps(fr->epsfac);
1292 charge = mdatoms->chargeA;
1294 vftab = kernel_data->table_elec->data;
1295 vftabscale = _mm_set1_ps(kernel_data->table_elec->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]));
1303 jq1 = _mm_set1_ps(charge[inr+1]);
1304 jq2 = _mm_set1_ps(charge[inr+2]);
1305 jq3 = _mm_set1_ps(charge[inr+3]);
1306 qq11 = _mm_mul_ps(iq1,jq1);
1307 qq12 = _mm_mul_ps(iq1,jq2);
1308 qq13 = _mm_mul_ps(iq1,jq3);
1309 qq21 = _mm_mul_ps(iq2,jq1);
1310 qq22 = _mm_mul_ps(iq2,jq2);
1311 qq23 = _mm_mul_ps(iq2,jq3);
1312 qq31 = _mm_mul_ps(iq3,jq1);
1313 qq32 = _mm_mul_ps(iq3,jq2);
1314 qq33 = _mm_mul_ps(iq3,jq3);
1316 /* Avoid stupid compiler warnings */
1317 jnrA = jnrB = jnrC = jnrD = 0;
1318 j_coord_offsetA = 0;
1319 j_coord_offsetB = 0;
1320 j_coord_offsetC = 0;
1321 j_coord_offsetD = 0;
1326 for(iidx=0;iidx<4*DIM;iidx++)
1328 scratch[iidx] = 0.0;
1331 /* Start outer loop over neighborlists */
1332 for(iidx=0; iidx<nri; iidx++)
1334 /* Load shift vector for this list */
1335 i_shift_offset = DIM*shiftidx[iidx];
1337 /* Load limits for loop over neighbors */
1338 j_index_start = jindex[iidx];
1339 j_index_end = jindex[iidx+1];
1341 /* Get outer coordinate index */
1343 i_coord_offset = DIM*inr;
1345 /* Load i particle coords and add shift vector */
1346 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1347 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1349 fix1 = _mm_setzero_ps();
1350 fiy1 = _mm_setzero_ps();
1351 fiz1 = _mm_setzero_ps();
1352 fix2 = _mm_setzero_ps();
1353 fiy2 = _mm_setzero_ps();
1354 fiz2 = _mm_setzero_ps();
1355 fix3 = _mm_setzero_ps();
1356 fiy3 = _mm_setzero_ps();
1357 fiz3 = _mm_setzero_ps();
1359 /* Start inner kernel loop */
1360 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1363 /* Get j neighbor index, and coordinate index */
1365 jnrB = jjnr[jidx+1];
1366 jnrC = jjnr[jidx+2];
1367 jnrD = jjnr[jidx+3];
1368 j_coord_offsetA = DIM*jnrA;
1369 j_coord_offsetB = DIM*jnrB;
1370 j_coord_offsetC = DIM*jnrC;
1371 j_coord_offsetD = DIM*jnrD;
1373 /* load j atom coordinates */
1374 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1375 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1376 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1378 /* Calculate displacement vector */
1379 dx11 = _mm_sub_ps(ix1,jx1);
1380 dy11 = _mm_sub_ps(iy1,jy1);
1381 dz11 = _mm_sub_ps(iz1,jz1);
1382 dx12 = _mm_sub_ps(ix1,jx2);
1383 dy12 = _mm_sub_ps(iy1,jy2);
1384 dz12 = _mm_sub_ps(iz1,jz2);
1385 dx13 = _mm_sub_ps(ix1,jx3);
1386 dy13 = _mm_sub_ps(iy1,jy3);
1387 dz13 = _mm_sub_ps(iz1,jz3);
1388 dx21 = _mm_sub_ps(ix2,jx1);
1389 dy21 = _mm_sub_ps(iy2,jy1);
1390 dz21 = _mm_sub_ps(iz2,jz1);
1391 dx22 = _mm_sub_ps(ix2,jx2);
1392 dy22 = _mm_sub_ps(iy2,jy2);
1393 dz22 = _mm_sub_ps(iz2,jz2);
1394 dx23 = _mm_sub_ps(ix2,jx3);
1395 dy23 = _mm_sub_ps(iy2,jy3);
1396 dz23 = _mm_sub_ps(iz2,jz3);
1397 dx31 = _mm_sub_ps(ix3,jx1);
1398 dy31 = _mm_sub_ps(iy3,jy1);
1399 dz31 = _mm_sub_ps(iz3,jz1);
1400 dx32 = _mm_sub_ps(ix3,jx2);
1401 dy32 = _mm_sub_ps(iy3,jy2);
1402 dz32 = _mm_sub_ps(iz3,jz2);
1403 dx33 = _mm_sub_ps(ix3,jx3);
1404 dy33 = _mm_sub_ps(iy3,jy3);
1405 dz33 = _mm_sub_ps(iz3,jz3);
1407 /* Calculate squared distance and things based on it */
1408 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1409 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1410 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1411 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1412 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1413 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1414 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1415 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1416 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1418 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1419 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1420 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1421 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1422 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1423 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1424 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1425 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1426 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1428 fjx1 = _mm_setzero_ps();
1429 fjy1 = _mm_setzero_ps();
1430 fjz1 = _mm_setzero_ps();
1431 fjx2 = _mm_setzero_ps();
1432 fjy2 = _mm_setzero_ps();
1433 fjz2 = _mm_setzero_ps();
1434 fjx3 = _mm_setzero_ps();
1435 fjy3 = _mm_setzero_ps();
1436 fjz3 = _mm_setzero_ps();
1438 /**************************
1439 * CALCULATE INTERACTIONS *
1440 **************************/
1442 r11 = _mm_mul_ps(rsq11,rinv11);
1444 /* Calculate table index by multiplying r with table scale and truncate to integer */
1445 rt = _mm_mul_ps(r11,vftabscale);
1446 vfitab = _mm_cvttps_epi32(rt);
1448 vfeps = _mm_frcz_ps(rt);
1450 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1452 twovfeps = _mm_add_ps(vfeps,vfeps);
1453 vfitab = _mm_slli_epi32(vfitab,2);
1455 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1456 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1457 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1458 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1459 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1460 _MM_TRANSPOSE4_PS(Y,F,G,H);
1461 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1462 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1463 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
1467 /* Update vectorial force */
1468 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1469 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1470 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1472 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1473 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1474 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1476 /**************************
1477 * CALCULATE INTERACTIONS *
1478 **************************/
1480 r12 = _mm_mul_ps(rsq12,rinv12);
1482 /* Calculate table index by multiplying r with table scale and truncate to integer */
1483 rt = _mm_mul_ps(r12,vftabscale);
1484 vfitab = _mm_cvttps_epi32(rt);
1486 vfeps = _mm_frcz_ps(rt);
1488 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1490 twovfeps = _mm_add_ps(vfeps,vfeps);
1491 vfitab = _mm_slli_epi32(vfitab,2);
1493 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1494 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1495 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1496 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1497 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1498 _MM_TRANSPOSE4_PS(Y,F,G,H);
1499 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1500 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1501 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
1505 /* Update vectorial force */
1506 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1507 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1508 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1510 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1511 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1512 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1514 /**************************
1515 * CALCULATE INTERACTIONS *
1516 **************************/
1518 r13 = _mm_mul_ps(rsq13,rinv13);
1520 /* Calculate table index by multiplying r with table scale and truncate to integer */
1521 rt = _mm_mul_ps(r13,vftabscale);
1522 vfitab = _mm_cvttps_epi32(rt);
1524 vfeps = _mm_frcz_ps(rt);
1526 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1528 twovfeps = _mm_add_ps(vfeps,vfeps);
1529 vfitab = _mm_slli_epi32(vfitab,2);
1531 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1532 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1533 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1534 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1535 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1536 _MM_TRANSPOSE4_PS(Y,F,G,H);
1537 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1538 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1539 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
1543 /* Update vectorial force */
1544 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1545 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1546 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1548 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1549 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1550 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1552 /**************************
1553 * CALCULATE INTERACTIONS *
1554 **************************/
1556 r21 = _mm_mul_ps(rsq21,rinv21);
1558 /* Calculate table index by multiplying r with table scale and truncate to integer */
1559 rt = _mm_mul_ps(r21,vftabscale);
1560 vfitab = _mm_cvttps_epi32(rt);
1562 vfeps = _mm_frcz_ps(rt);
1564 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1566 twovfeps = _mm_add_ps(vfeps,vfeps);
1567 vfitab = _mm_slli_epi32(vfitab,2);
1569 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1570 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1571 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1572 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1573 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1574 _MM_TRANSPOSE4_PS(Y,F,G,H);
1575 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1576 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1577 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
1581 /* Update vectorial force */
1582 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1583 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1584 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1586 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1587 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1588 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1590 /**************************
1591 * CALCULATE INTERACTIONS *
1592 **************************/
1594 r22 = _mm_mul_ps(rsq22,rinv22);
1596 /* Calculate table index by multiplying r with table scale and truncate to integer */
1597 rt = _mm_mul_ps(r22,vftabscale);
1598 vfitab = _mm_cvttps_epi32(rt);
1600 vfeps = _mm_frcz_ps(rt);
1602 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1604 twovfeps = _mm_add_ps(vfeps,vfeps);
1605 vfitab = _mm_slli_epi32(vfitab,2);
1607 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1608 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1609 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1610 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1611 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1612 _MM_TRANSPOSE4_PS(Y,F,G,H);
1613 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1614 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1615 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
1619 /* Update vectorial force */
1620 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1621 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1622 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1624 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1625 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1626 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1628 /**************************
1629 * CALCULATE INTERACTIONS *
1630 **************************/
1632 r23 = _mm_mul_ps(rsq23,rinv23);
1634 /* Calculate table index by multiplying r with table scale and truncate to integer */
1635 rt = _mm_mul_ps(r23,vftabscale);
1636 vfitab = _mm_cvttps_epi32(rt);
1638 vfeps = _mm_frcz_ps(rt);
1640 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1642 twovfeps = _mm_add_ps(vfeps,vfeps);
1643 vfitab = _mm_slli_epi32(vfitab,2);
1645 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1646 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1647 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1648 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1649 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1650 _MM_TRANSPOSE4_PS(Y,F,G,H);
1651 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1652 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1653 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
1657 /* Update vectorial force */
1658 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1659 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1660 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1662 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1663 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1664 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1666 /**************************
1667 * CALCULATE INTERACTIONS *
1668 **************************/
1670 r31 = _mm_mul_ps(rsq31,rinv31);
1672 /* Calculate table index by multiplying r with table scale and truncate to integer */
1673 rt = _mm_mul_ps(r31,vftabscale);
1674 vfitab = _mm_cvttps_epi32(rt);
1676 vfeps = _mm_frcz_ps(rt);
1678 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1680 twovfeps = _mm_add_ps(vfeps,vfeps);
1681 vfitab = _mm_slli_epi32(vfitab,2);
1683 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1684 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1685 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1686 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1687 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1688 _MM_TRANSPOSE4_PS(Y,F,G,H);
1689 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1690 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1691 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
1695 /* Update vectorial force */
1696 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1697 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1698 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1700 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1701 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1702 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1704 /**************************
1705 * CALCULATE INTERACTIONS *
1706 **************************/
1708 r32 = _mm_mul_ps(rsq32,rinv32);
1710 /* Calculate table index by multiplying r with table scale and truncate to integer */
1711 rt = _mm_mul_ps(r32,vftabscale);
1712 vfitab = _mm_cvttps_epi32(rt);
1714 vfeps = _mm_frcz_ps(rt);
1716 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1718 twovfeps = _mm_add_ps(vfeps,vfeps);
1719 vfitab = _mm_slli_epi32(vfitab,2);
1721 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1722 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1723 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1724 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1725 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1726 _MM_TRANSPOSE4_PS(Y,F,G,H);
1727 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1728 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1729 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
1733 /* Update vectorial force */
1734 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1735 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1736 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1738 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1739 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1740 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1742 /**************************
1743 * CALCULATE INTERACTIONS *
1744 **************************/
1746 r33 = _mm_mul_ps(rsq33,rinv33);
1748 /* Calculate table index by multiplying r with table scale and truncate to integer */
1749 rt = _mm_mul_ps(r33,vftabscale);
1750 vfitab = _mm_cvttps_epi32(rt);
1752 vfeps = _mm_frcz_ps(rt);
1754 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1756 twovfeps = _mm_add_ps(vfeps,vfeps);
1757 vfitab = _mm_slli_epi32(vfitab,2);
1759 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1760 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1761 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1762 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1763 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1764 _MM_TRANSPOSE4_PS(Y,F,G,H);
1765 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1766 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1767 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
1771 /* Update vectorial force */
1772 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1773 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1774 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1776 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1777 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1778 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1780 fjptrA = f+j_coord_offsetA;
1781 fjptrB = f+j_coord_offsetB;
1782 fjptrC = f+j_coord_offsetC;
1783 fjptrD = f+j_coord_offsetD;
1785 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1786 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1788 /* Inner loop uses 378 flops */
1791 if(jidx<j_index_end)
1794 /* Get j neighbor index, and coordinate index */
1795 jnrlistA = jjnr[jidx];
1796 jnrlistB = jjnr[jidx+1];
1797 jnrlistC = jjnr[jidx+2];
1798 jnrlistD = jjnr[jidx+3];
1799 /* Sign of each element will be negative for non-real atoms.
1800 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1801 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1803 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1804 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1805 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1806 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1807 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1808 j_coord_offsetA = DIM*jnrA;
1809 j_coord_offsetB = DIM*jnrB;
1810 j_coord_offsetC = DIM*jnrC;
1811 j_coord_offsetD = DIM*jnrD;
1813 /* load j atom coordinates */
1814 gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1815 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1816 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1818 /* Calculate displacement vector */
1819 dx11 = _mm_sub_ps(ix1,jx1);
1820 dy11 = _mm_sub_ps(iy1,jy1);
1821 dz11 = _mm_sub_ps(iz1,jz1);
1822 dx12 = _mm_sub_ps(ix1,jx2);
1823 dy12 = _mm_sub_ps(iy1,jy2);
1824 dz12 = _mm_sub_ps(iz1,jz2);
1825 dx13 = _mm_sub_ps(ix1,jx3);
1826 dy13 = _mm_sub_ps(iy1,jy3);
1827 dz13 = _mm_sub_ps(iz1,jz3);
1828 dx21 = _mm_sub_ps(ix2,jx1);
1829 dy21 = _mm_sub_ps(iy2,jy1);
1830 dz21 = _mm_sub_ps(iz2,jz1);
1831 dx22 = _mm_sub_ps(ix2,jx2);
1832 dy22 = _mm_sub_ps(iy2,jy2);
1833 dz22 = _mm_sub_ps(iz2,jz2);
1834 dx23 = _mm_sub_ps(ix2,jx3);
1835 dy23 = _mm_sub_ps(iy2,jy3);
1836 dz23 = _mm_sub_ps(iz2,jz3);
1837 dx31 = _mm_sub_ps(ix3,jx1);
1838 dy31 = _mm_sub_ps(iy3,jy1);
1839 dz31 = _mm_sub_ps(iz3,jz1);
1840 dx32 = _mm_sub_ps(ix3,jx2);
1841 dy32 = _mm_sub_ps(iy3,jy2);
1842 dz32 = _mm_sub_ps(iz3,jz2);
1843 dx33 = _mm_sub_ps(ix3,jx3);
1844 dy33 = _mm_sub_ps(iy3,jy3);
1845 dz33 = _mm_sub_ps(iz3,jz3);
1847 /* Calculate squared distance and things based on it */
1848 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1849 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1850 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1851 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1852 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1853 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1854 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1855 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1856 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1858 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1859 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1860 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1861 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1862 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1863 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1864 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1865 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1866 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1868 fjx1 = _mm_setzero_ps();
1869 fjy1 = _mm_setzero_ps();
1870 fjz1 = _mm_setzero_ps();
1871 fjx2 = _mm_setzero_ps();
1872 fjy2 = _mm_setzero_ps();
1873 fjz2 = _mm_setzero_ps();
1874 fjx3 = _mm_setzero_ps();
1875 fjy3 = _mm_setzero_ps();
1876 fjz3 = _mm_setzero_ps();
1878 /**************************
1879 * CALCULATE INTERACTIONS *
1880 **************************/
1882 r11 = _mm_mul_ps(rsq11,rinv11);
1883 r11 = _mm_andnot_ps(dummy_mask,r11);
1885 /* Calculate table index by multiplying r with table scale and truncate to integer */
1886 rt = _mm_mul_ps(r11,vftabscale);
1887 vfitab = _mm_cvttps_epi32(rt);
1889 vfeps = _mm_frcz_ps(rt);
1891 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1893 twovfeps = _mm_add_ps(vfeps,vfeps);
1894 vfitab = _mm_slli_epi32(vfitab,2);
1896 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1897 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1898 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1899 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1900 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1901 _MM_TRANSPOSE4_PS(Y,F,G,H);
1902 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1903 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1904 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
1908 fscal = _mm_andnot_ps(dummy_mask,fscal);
1910 /* Update vectorial force */
1911 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1912 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1913 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1915 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1916 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1917 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1919 /**************************
1920 * CALCULATE INTERACTIONS *
1921 **************************/
1923 r12 = _mm_mul_ps(rsq12,rinv12);
1924 r12 = _mm_andnot_ps(dummy_mask,r12);
1926 /* Calculate table index by multiplying r with table scale and truncate to integer */
1927 rt = _mm_mul_ps(r12,vftabscale);
1928 vfitab = _mm_cvttps_epi32(rt);
1930 vfeps = _mm_frcz_ps(rt);
1932 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1934 twovfeps = _mm_add_ps(vfeps,vfeps);
1935 vfitab = _mm_slli_epi32(vfitab,2);
1937 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1938 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1939 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1940 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1941 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1942 _MM_TRANSPOSE4_PS(Y,F,G,H);
1943 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1944 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1945 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
1949 fscal = _mm_andnot_ps(dummy_mask,fscal);
1951 /* Update vectorial force */
1952 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1953 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1954 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1956 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1957 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1958 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1960 /**************************
1961 * CALCULATE INTERACTIONS *
1962 **************************/
1964 r13 = _mm_mul_ps(rsq13,rinv13);
1965 r13 = _mm_andnot_ps(dummy_mask,r13);
1967 /* Calculate table index by multiplying r with table scale and truncate to integer */
1968 rt = _mm_mul_ps(r13,vftabscale);
1969 vfitab = _mm_cvttps_epi32(rt);
1971 vfeps = _mm_frcz_ps(rt);
1973 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1975 twovfeps = _mm_add_ps(vfeps,vfeps);
1976 vfitab = _mm_slli_epi32(vfitab,2);
1978 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1979 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1980 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1981 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1982 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1983 _MM_TRANSPOSE4_PS(Y,F,G,H);
1984 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1985 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1986 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
1990 fscal = _mm_andnot_ps(dummy_mask,fscal);
1992 /* Update vectorial force */
1993 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1994 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1995 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1997 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1998 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1999 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
2001 /**************************
2002 * CALCULATE INTERACTIONS *
2003 **************************/
2005 r21 = _mm_mul_ps(rsq21,rinv21);
2006 r21 = _mm_andnot_ps(dummy_mask,r21);
2008 /* Calculate table index by multiplying r with table scale and truncate to integer */
2009 rt = _mm_mul_ps(r21,vftabscale);
2010 vfitab = _mm_cvttps_epi32(rt);
2012 vfeps = _mm_frcz_ps(rt);
2014 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2016 twovfeps = _mm_add_ps(vfeps,vfeps);
2017 vfitab = _mm_slli_epi32(vfitab,2);
2019 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2020 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2021 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2022 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2023 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2024 _MM_TRANSPOSE4_PS(Y,F,G,H);
2025 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2026 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2027 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
2031 fscal = _mm_andnot_ps(dummy_mask,fscal);
2033 /* Update vectorial force */
2034 fix2 = _mm_macc_ps(dx21,fscal,fix2);
2035 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
2036 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
2038 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
2039 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
2040 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
2042 /**************************
2043 * CALCULATE INTERACTIONS *
2044 **************************/
2046 r22 = _mm_mul_ps(rsq22,rinv22);
2047 r22 = _mm_andnot_ps(dummy_mask,r22);
2049 /* Calculate table index by multiplying r with table scale and truncate to integer */
2050 rt = _mm_mul_ps(r22,vftabscale);
2051 vfitab = _mm_cvttps_epi32(rt);
2053 vfeps = _mm_frcz_ps(rt);
2055 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2057 twovfeps = _mm_add_ps(vfeps,vfeps);
2058 vfitab = _mm_slli_epi32(vfitab,2);
2060 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2061 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2062 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2063 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2064 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2065 _MM_TRANSPOSE4_PS(Y,F,G,H);
2066 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2067 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2068 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
2072 fscal = _mm_andnot_ps(dummy_mask,fscal);
2074 /* Update vectorial force */
2075 fix2 = _mm_macc_ps(dx22,fscal,fix2);
2076 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
2077 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
2079 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
2080 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
2081 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
2083 /**************************
2084 * CALCULATE INTERACTIONS *
2085 **************************/
2087 r23 = _mm_mul_ps(rsq23,rinv23);
2088 r23 = _mm_andnot_ps(dummy_mask,r23);
2090 /* Calculate table index by multiplying r with table scale and truncate to integer */
2091 rt = _mm_mul_ps(r23,vftabscale);
2092 vfitab = _mm_cvttps_epi32(rt);
2094 vfeps = _mm_frcz_ps(rt);
2096 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2098 twovfeps = _mm_add_ps(vfeps,vfeps);
2099 vfitab = _mm_slli_epi32(vfitab,2);
2101 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2102 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2103 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2104 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2105 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2106 _MM_TRANSPOSE4_PS(Y,F,G,H);
2107 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2108 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2109 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
2113 fscal = _mm_andnot_ps(dummy_mask,fscal);
2115 /* Update vectorial force */
2116 fix2 = _mm_macc_ps(dx23,fscal,fix2);
2117 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
2118 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
2120 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
2121 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
2122 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
2124 /**************************
2125 * CALCULATE INTERACTIONS *
2126 **************************/
2128 r31 = _mm_mul_ps(rsq31,rinv31);
2129 r31 = _mm_andnot_ps(dummy_mask,r31);
2131 /* Calculate table index by multiplying r with table scale and truncate to integer */
2132 rt = _mm_mul_ps(r31,vftabscale);
2133 vfitab = _mm_cvttps_epi32(rt);
2135 vfeps = _mm_frcz_ps(rt);
2137 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2139 twovfeps = _mm_add_ps(vfeps,vfeps);
2140 vfitab = _mm_slli_epi32(vfitab,2);
2142 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2143 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2144 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2145 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2146 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2147 _MM_TRANSPOSE4_PS(Y,F,G,H);
2148 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2149 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2150 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
2154 fscal = _mm_andnot_ps(dummy_mask,fscal);
2156 /* Update vectorial force */
2157 fix3 = _mm_macc_ps(dx31,fscal,fix3);
2158 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
2159 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
2161 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
2162 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
2163 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
2165 /**************************
2166 * CALCULATE INTERACTIONS *
2167 **************************/
2169 r32 = _mm_mul_ps(rsq32,rinv32);
2170 r32 = _mm_andnot_ps(dummy_mask,r32);
2172 /* Calculate table index by multiplying r with table scale and truncate to integer */
2173 rt = _mm_mul_ps(r32,vftabscale);
2174 vfitab = _mm_cvttps_epi32(rt);
2176 vfeps = _mm_frcz_ps(rt);
2178 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2180 twovfeps = _mm_add_ps(vfeps,vfeps);
2181 vfitab = _mm_slli_epi32(vfitab,2);
2183 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2184 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2185 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2186 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2187 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2188 _MM_TRANSPOSE4_PS(Y,F,G,H);
2189 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2190 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2191 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
2195 fscal = _mm_andnot_ps(dummy_mask,fscal);
2197 /* Update vectorial force */
2198 fix3 = _mm_macc_ps(dx32,fscal,fix3);
2199 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
2200 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
2202 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
2203 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
2204 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
2206 /**************************
2207 * CALCULATE INTERACTIONS *
2208 **************************/
2210 r33 = _mm_mul_ps(rsq33,rinv33);
2211 r33 = _mm_andnot_ps(dummy_mask,r33);
2213 /* Calculate table index by multiplying r with table scale and truncate to integer */
2214 rt = _mm_mul_ps(r33,vftabscale);
2215 vfitab = _mm_cvttps_epi32(rt);
2217 vfeps = _mm_frcz_ps(rt);
2219 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2221 twovfeps = _mm_add_ps(vfeps,vfeps);
2222 vfitab = _mm_slli_epi32(vfitab,2);
2224 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2225 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2226 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2227 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2228 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2229 _MM_TRANSPOSE4_PS(Y,F,G,H);
2230 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2231 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2232 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
2236 fscal = _mm_andnot_ps(dummy_mask,fscal);
2238 /* Update vectorial force */
2239 fix3 = _mm_macc_ps(dx33,fscal,fix3);
2240 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
2241 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
2243 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
2244 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
2245 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
2247 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2248 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2249 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2250 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2252 gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
2253 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2255 /* Inner loop uses 387 flops */
2258 /* End of innermost loop */
2260 gmx_mm_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2261 f+i_coord_offset+DIM,fshift+i_shift_offset);
2263 /* Increment number of inner iterations */
2264 inneriter += j_index_end - j_index_start;
2266 /* Outer loop uses 18 flops */
2269 /* Increment number of outer iterations */
2272 /* Update outer/inner flops */
2274 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*387);