2 * Note: this file was generated by the Gromacs avx_128_fma_single kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_avx_128_fma_single.h"
34 #include "kernelutil_x86_avx_128_fma_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_VF_avx_128_fma_single
38 * Electrostatics interaction: CubicSplineTable
39 * VdW interaction: LennardJones
40 * Geometry: Water4-Water4
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_VF_avx_128_fma_single
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB,jnrC,jnrD;
61 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
62 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
63 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
65 real *shiftvec,*fshift,*x,*f;
66 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
68 __m128 fscal,rcutoff,rcutoff2,jidxall;
70 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
72 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
76 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
77 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
78 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
79 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
80 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
81 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
82 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
83 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
84 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
85 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
86 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
87 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
88 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
89 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
90 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
91 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
92 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
93 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
94 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
95 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
98 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
101 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
102 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
104 __m128i ifour = _mm_set1_epi32(4);
105 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
107 __m128 dummy_mask,cutoff_mask;
108 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
109 __m128 one = _mm_set1_ps(1.0);
110 __m128 two = _mm_set1_ps(2.0);
116 jindex = nlist->jindex;
118 shiftidx = nlist->shift;
120 shiftvec = fr->shift_vec[0];
121 fshift = fr->fshift[0];
122 facel = _mm_set1_ps(fr->epsfac);
123 charge = mdatoms->chargeA;
124 nvdwtype = fr->ntype;
126 vdwtype = mdatoms->typeA;
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]));
136 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
138 jq1 = _mm_set1_ps(charge[inr+1]);
139 jq2 = _mm_set1_ps(charge[inr+2]);
140 jq3 = _mm_set1_ps(charge[inr+3]);
141 vdwjidx0A = 2*vdwtype[inr+0];
142 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
143 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
144 qq11 = _mm_mul_ps(iq1,jq1);
145 qq12 = _mm_mul_ps(iq1,jq2);
146 qq13 = _mm_mul_ps(iq1,jq3);
147 qq21 = _mm_mul_ps(iq2,jq1);
148 qq22 = _mm_mul_ps(iq2,jq2);
149 qq23 = _mm_mul_ps(iq2,jq3);
150 qq31 = _mm_mul_ps(iq3,jq1);
151 qq32 = _mm_mul_ps(iq3,jq2);
152 qq33 = _mm_mul_ps(iq3,jq3);
154 /* Avoid stupid compiler warnings */
155 jnrA = jnrB = jnrC = jnrD = 0;
164 for(iidx=0;iidx<4*DIM;iidx++)
169 /* Start outer loop over neighborlists */
170 for(iidx=0; iidx<nri; iidx++)
172 /* Load shift vector for this list */
173 i_shift_offset = DIM*shiftidx[iidx];
175 /* Load limits for loop over neighbors */
176 j_index_start = jindex[iidx];
177 j_index_end = jindex[iidx+1];
179 /* Get outer coordinate index */
181 i_coord_offset = DIM*inr;
183 /* Load i particle coords and add shift vector */
184 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
185 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
187 fix0 = _mm_setzero_ps();
188 fiy0 = _mm_setzero_ps();
189 fiz0 = _mm_setzero_ps();
190 fix1 = _mm_setzero_ps();
191 fiy1 = _mm_setzero_ps();
192 fiz1 = _mm_setzero_ps();
193 fix2 = _mm_setzero_ps();
194 fiy2 = _mm_setzero_ps();
195 fiz2 = _mm_setzero_ps();
196 fix3 = _mm_setzero_ps();
197 fiy3 = _mm_setzero_ps();
198 fiz3 = _mm_setzero_ps();
200 /* Reset potential sums */
201 velecsum = _mm_setzero_ps();
202 vvdwsum = _mm_setzero_ps();
204 /* Start inner kernel loop */
205 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
208 /* Get j neighbor index, and coordinate index */
213 j_coord_offsetA = DIM*jnrA;
214 j_coord_offsetB = DIM*jnrB;
215 j_coord_offsetC = DIM*jnrC;
216 j_coord_offsetD = DIM*jnrD;
218 /* load j atom coordinates */
219 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
220 x+j_coord_offsetC,x+j_coord_offsetD,
221 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
222 &jy2,&jz2,&jx3,&jy3,&jz3);
224 /* Calculate displacement vector */
225 dx00 = _mm_sub_ps(ix0,jx0);
226 dy00 = _mm_sub_ps(iy0,jy0);
227 dz00 = _mm_sub_ps(iz0,jz0);
228 dx11 = _mm_sub_ps(ix1,jx1);
229 dy11 = _mm_sub_ps(iy1,jy1);
230 dz11 = _mm_sub_ps(iz1,jz1);
231 dx12 = _mm_sub_ps(ix1,jx2);
232 dy12 = _mm_sub_ps(iy1,jy2);
233 dz12 = _mm_sub_ps(iz1,jz2);
234 dx13 = _mm_sub_ps(ix1,jx3);
235 dy13 = _mm_sub_ps(iy1,jy3);
236 dz13 = _mm_sub_ps(iz1,jz3);
237 dx21 = _mm_sub_ps(ix2,jx1);
238 dy21 = _mm_sub_ps(iy2,jy1);
239 dz21 = _mm_sub_ps(iz2,jz1);
240 dx22 = _mm_sub_ps(ix2,jx2);
241 dy22 = _mm_sub_ps(iy2,jy2);
242 dz22 = _mm_sub_ps(iz2,jz2);
243 dx23 = _mm_sub_ps(ix2,jx3);
244 dy23 = _mm_sub_ps(iy2,jy3);
245 dz23 = _mm_sub_ps(iz2,jz3);
246 dx31 = _mm_sub_ps(ix3,jx1);
247 dy31 = _mm_sub_ps(iy3,jy1);
248 dz31 = _mm_sub_ps(iz3,jz1);
249 dx32 = _mm_sub_ps(ix3,jx2);
250 dy32 = _mm_sub_ps(iy3,jy2);
251 dz32 = _mm_sub_ps(iz3,jz2);
252 dx33 = _mm_sub_ps(ix3,jx3);
253 dy33 = _mm_sub_ps(iy3,jy3);
254 dz33 = _mm_sub_ps(iz3,jz3);
256 /* Calculate squared distance and things based on it */
257 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
258 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
259 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
260 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
261 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
262 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
263 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
264 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
265 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
266 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
268 rinv11 = gmx_mm_invsqrt_ps(rsq11);
269 rinv12 = gmx_mm_invsqrt_ps(rsq12);
270 rinv13 = gmx_mm_invsqrt_ps(rsq13);
271 rinv21 = gmx_mm_invsqrt_ps(rsq21);
272 rinv22 = gmx_mm_invsqrt_ps(rsq22);
273 rinv23 = gmx_mm_invsqrt_ps(rsq23);
274 rinv31 = gmx_mm_invsqrt_ps(rsq31);
275 rinv32 = gmx_mm_invsqrt_ps(rsq32);
276 rinv33 = gmx_mm_invsqrt_ps(rsq33);
278 rinvsq00 = gmx_mm_inv_ps(rsq00);
280 fjx0 = _mm_setzero_ps();
281 fjy0 = _mm_setzero_ps();
282 fjz0 = _mm_setzero_ps();
283 fjx1 = _mm_setzero_ps();
284 fjy1 = _mm_setzero_ps();
285 fjz1 = _mm_setzero_ps();
286 fjx2 = _mm_setzero_ps();
287 fjy2 = _mm_setzero_ps();
288 fjz2 = _mm_setzero_ps();
289 fjx3 = _mm_setzero_ps();
290 fjy3 = _mm_setzero_ps();
291 fjz3 = _mm_setzero_ps();
293 /**************************
294 * CALCULATE INTERACTIONS *
295 **************************/
297 /* LENNARD-JONES DISPERSION/REPULSION */
299 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
300 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
301 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
302 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
303 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
305 /* Update potential sum for this i atom from the interaction with this j atom. */
306 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
310 /* Update vectorial force */
311 fix0 = _mm_macc_ps(dx00,fscal,fix0);
312 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
313 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
315 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
316 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
317 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
319 /**************************
320 * CALCULATE INTERACTIONS *
321 **************************/
323 r11 = _mm_mul_ps(rsq11,rinv11);
325 /* Calculate table index by multiplying r with table scale and truncate to integer */
326 rt = _mm_mul_ps(r11,vftabscale);
327 vfitab = _mm_cvttps_epi32(rt);
329 vfeps = _mm_frcz_ps(rt);
331 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
333 twovfeps = _mm_add_ps(vfeps,vfeps);
334 vfitab = _mm_slli_epi32(vfitab,2);
336 /* CUBIC SPLINE TABLE ELECTROSTATICS */
337 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
338 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
339 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
340 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
341 _MM_TRANSPOSE4_PS(Y,F,G,H);
342 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
343 VV = _mm_macc_ps(vfeps,Fp,Y);
344 velec = _mm_mul_ps(qq11,VV);
345 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
346 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
348 /* Update potential sum for this i atom from the interaction with this j atom. */
349 velecsum = _mm_add_ps(velecsum,velec);
353 /* Update vectorial force */
354 fix1 = _mm_macc_ps(dx11,fscal,fix1);
355 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
356 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
358 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
359 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
360 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
362 /**************************
363 * CALCULATE INTERACTIONS *
364 **************************/
366 r12 = _mm_mul_ps(rsq12,rinv12);
368 /* Calculate table index by multiplying r with table scale and truncate to integer */
369 rt = _mm_mul_ps(r12,vftabscale);
370 vfitab = _mm_cvttps_epi32(rt);
372 vfeps = _mm_frcz_ps(rt);
374 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
376 twovfeps = _mm_add_ps(vfeps,vfeps);
377 vfitab = _mm_slli_epi32(vfitab,2);
379 /* CUBIC SPLINE TABLE ELECTROSTATICS */
380 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
381 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
382 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
383 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
384 _MM_TRANSPOSE4_PS(Y,F,G,H);
385 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
386 VV = _mm_macc_ps(vfeps,Fp,Y);
387 velec = _mm_mul_ps(qq12,VV);
388 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
389 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
391 /* Update potential sum for this i atom from the interaction with this j atom. */
392 velecsum = _mm_add_ps(velecsum,velec);
396 /* Update vectorial force */
397 fix1 = _mm_macc_ps(dx12,fscal,fix1);
398 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
399 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
401 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
402 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
403 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
405 /**************************
406 * CALCULATE INTERACTIONS *
407 **************************/
409 r13 = _mm_mul_ps(rsq13,rinv13);
411 /* Calculate table index by multiplying r with table scale and truncate to integer */
412 rt = _mm_mul_ps(r13,vftabscale);
413 vfitab = _mm_cvttps_epi32(rt);
415 vfeps = _mm_frcz_ps(rt);
417 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
419 twovfeps = _mm_add_ps(vfeps,vfeps);
420 vfitab = _mm_slli_epi32(vfitab,2);
422 /* CUBIC SPLINE TABLE ELECTROSTATICS */
423 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
424 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
425 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
426 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
427 _MM_TRANSPOSE4_PS(Y,F,G,H);
428 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
429 VV = _mm_macc_ps(vfeps,Fp,Y);
430 velec = _mm_mul_ps(qq13,VV);
431 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
432 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
434 /* Update potential sum for this i atom from the interaction with this j atom. */
435 velecsum = _mm_add_ps(velecsum,velec);
439 /* Update vectorial force */
440 fix1 = _mm_macc_ps(dx13,fscal,fix1);
441 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
442 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
444 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
445 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
446 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
448 /**************************
449 * CALCULATE INTERACTIONS *
450 **************************/
452 r21 = _mm_mul_ps(rsq21,rinv21);
454 /* Calculate table index by multiplying r with table scale and truncate to integer */
455 rt = _mm_mul_ps(r21,vftabscale);
456 vfitab = _mm_cvttps_epi32(rt);
458 vfeps = _mm_frcz_ps(rt);
460 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
462 twovfeps = _mm_add_ps(vfeps,vfeps);
463 vfitab = _mm_slli_epi32(vfitab,2);
465 /* CUBIC SPLINE TABLE ELECTROSTATICS */
466 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
467 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
468 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
469 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
470 _MM_TRANSPOSE4_PS(Y,F,G,H);
471 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
472 VV = _mm_macc_ps(vfeps,Fp,Y);
473 velec = _mm_mul_ps(qq21,VV);
474 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
475 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
477 /* Update potential sum for this i atom from the interaction with this j atom. */
478 velecsum = _mm_add_ps(velecsum,velec);
482 /* Update vectorial force */
483 fix2 = _mm_macc_ps(dx21,fscal,fix2);
484 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
485 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
487 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
488 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
489 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
491 /**************************
492 * CALCULATE INTERACTIONS *
493 **************************/
495 r22 = _mm_mul_ps(rsq22,rinv22);
497 /* Calculate table index by multiplying r with table scale and truncate to integer */
498 rt = _mm_mul_ps(r22,vftabscale);
499 vfitab = _mm_cvttps_epi32(rt);
501 vfeps = _mm_frcz_ps(rt);
503 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
505 twovfeps = _mm_add_ps(vfeps,vfeps);
506 vfitab = _mm_slli_epi32(vfitab,2);
508 /* CUBIC SPLINE TABLE ELECTROSTATICS */
509 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
510 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
511 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
512 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
513 _MM_TRANSPOSE4_PS(Y,F,G,H);
514 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
515 VV = _mm_macc_ps(vfeps,Fp,Y);
516 velec = _mm_mul_ps(qq22,VV);
517 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
518 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
520 /* Update potential sum for this i atom from the interaction with this j atom. */
521 velecsum = _mm_add_ps(velecsum,velec);
525 /* Update vectorial force */
526 fix2 = _mm_macc_ps(dx22,fscal,fix2);
527 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
528 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
530 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
531 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
532 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
534 /**************************
535 * CALCULATE INTERACTIONS *
536 **************************/
538 r23 = _mm_mul_ps(rsq23,rinv23);
540 /* Calculate table index by multiplying r with table scale and truncate to integer */
541 rt = _mm_mul_ps(r23,vftabscale);
542 vfitab = _mm_cvttps_epi32(rt);
544 vfeps = _mm_frcz_ps(rt);
546 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
548 twovfeps = _mm_add_ps(vfeps,vfeps);
549 vfitab = _mm_slli_epi32(vfitab,2);
551 /* CUBIC SPLINE TABLE ELECTROSTATICS */
552 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
553 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
554 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
555 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
556 _MM_TRANSPOSE4_PS(Y,F,G,H);
557 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
558 VV = _mm_macc_ps(vfeps,Fp,Y);
559 velec = _mm_mul_ps(qq23,VV);
560 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
561 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
563 /* Update potential sum for this i atom from the interaction with this j atom. */
564 velecsum = _mm_add_ps(velecsum,velec);
568 /* Update vectorial force */
569 fix2 = _mm_macc_ps(dx23,fscal,fix2);
570 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
571 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
573 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
574 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
575 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
577 /**************************
578 * CALCULATE INTERACTIONS *
579 **************************/
581 r31 = _mm_mul_ps(rsq31,rinv31);
583 /* Calculate table index by multiplying r with table scale and truncate to integer */
584 rt = _mm_mul_ps(r31,vftabscale);
585 vfitab = _mm_cvttps_epi32(rt);
587 vfeps = _mm_frcz_ps(rt);
589 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
591 twovfeps = _mm_add_ps(vfeps,vfeps);
592 vfitab = _mm_slli_epi32(vfitab,2);
594 /* CUBIC SPLINE TABLE ELECTROSTATICS */
595 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
596 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
597 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
598 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
599 _MM_TRANSPOSE4_PS(Y,F,G,H);
600 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
601 VV = _mm_macc_ps(vfeps,Fp,Y);
602 velec = _mm_mul_ps(qq31,VV);
603 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
604 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
606 /* Update potential sum for this i atom from the interaction with this j atom. */
607 velecsum = _mm_add_ps(velecsum,velec);
611 /* Update vectorial force */
612 fix3 = _mm_macc_ps(dx31,fscal,fix3);
613 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
614 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
616 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
617 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
618 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
620 /**************************
621 * CALCULATE INTERACTIONS *
622 **************************/
624 r32 = _mm_mul_ps(rsq32,rinv32);
626 /* Calculate table index by multiplying r with table scale and truncate to integer */
627 rt = _mm_mul_ps(r32,vftabscale);
628 vfitab = _mm_cvttps_epi32(rt);
630 vfeps = _mm_frcz_ps(rt);
632 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
634 twovfeps = _mm_add_ps(vfeps,vfeps);
635 vfitab = _mm_slli_epi32(vfitab,2);
637 /* CUBIC SPLINE TABLE ELECTROSTATICS */
638 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
639 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
640 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
641 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
642 _MM_TRANSPOSE4_PS(Y,F,G,H);
643 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
644 VV = _mm_macc_ps(vfeps,Fp,Y);
645 velec = _mm_mul_ps(qq32,VV);
646 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
647 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
649 /* Update potential sum for this i atom from the interaction with this j atom. */
650 velecsum = _mm_add_ps(velecsum,velec);
654 /* Update vectorial force */
655 fix3 = _mm_macc_ps(dx32,fscal,fix3);
656 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
657 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
659 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
660 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
661 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
663 /**************************
664 * CALCULATE INTERACTIONS *
665 **************************/
667 r33 = _mm_mul_ps(rsq33,rinv33);
669 /* Calculate table index by multiplying r with table scale and truncate to integer */
670 rt = _mm_mul_ps(r33,vftabscale);
671 vfitab = _mm_cvttps_epi32(rt);
673 vfeps = _mm_frcz_ps(rt);
675 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
677 twovfeps = _mm_add_ps(vfeps,vfeps);
678 vfitab = _mm_slli_epi32(vfitab,2);
680 /* CUBIC SPLINE TABLE ELECTROSTATICS */
681 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
682 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
683 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
684 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
685 _MM_TRANSPOSE4_PS(Y,F,G,H);
686 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
687 VV = _mm_macc_ps(vfeps,Fp,Y);
688 velec = _mm_mul_ps(qq33,VV);
689 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
690 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
692 /* Update potential sum for this i atom from the interaction with this j atom. */
693 velecsum = _mm_add_ps(velecsum,velec);
697 /* Update vectorial force */
698 fix3 = _mm_macc_ps(dx33,fscal,fix3);
699 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
700 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
702 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
703 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
704 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
706 fjptrA = f+j_coord_offsetA;
707 fjptrB = f+j_coord_offsetB;
708 fjptrC = f+j_coord_offsetC;
709 fjptrD = f+j_coord_offsetD;
711 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
712 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
713 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
715 /* Inner loop uses 452 flops */
721 /* Get j neighbor index, and coordinate index */
722 jnrlistA = jjnr[jidx];
723 jnrlistB = jjnr[jidx+1];
724 jnrlistC = jjnr[jidx+2];
725 jnrlistD = jjnr[jidx+3];
726 /* Sign of each element will be negative for non-real atoms.
727 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
728 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
730 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
731 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
732 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
733 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
734 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
735 j_coord_offsetA = DIM*jnrA;
736 j_coord_offsetB = DIM*jnrB;
737 j_coord_offsetC = DIM*jnrC;
738 j_coord_offsetD = DIM*jnrD;
740 /* load j atom coordinates */
741 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
742 x+j_coord_offsetC,x+j_coord_offsetD,
743 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
744 &jy2,&jz2,&jx3,&jy3,&jz3);
746 /* Calculate displacement vector */
747 dx00 = _mm_sub_ps(ix0,jx0);
748 dy00 = _mm_sub_ps(iy0,jy0);
749 dz00 = _mm_sub_ps(iz0,jz0);
750 dx11 = _mm_sub_ps(ix1,jx1);
751 dy11 = _mm_sub_ps(iy1,jy1);
752 dz11 = _mm_sub_ps(iz1,jz1);
753 dx12 = _mm_sub_ps(ix1,jx2);
754 dy12 = _mm_sub_ps(iy1,jy2);
755 dz12 = _mm_sub_ps(iz1,jz2);
756 dx13 = _mm_sub_ps(ix1,jx3);
757 dy13 = _mm_sub_ps(iy1,jy3);
758 dz13 = _mm_sub_ps(iz1,jz3);
759 dx21 = _mm_sub_ps(ix2,jx1);
760 dy21 = _mm_sub_ps(iy2,jy1);
761 dz21 = _mm_sub_ps(iz2,jz1);
762 dx22 = _mm_sub_ps(ix2,jx2);
763 dy22 = _mm_sub_ps(iy2,jy2);
764 dz22 = _mm_sub_ps(iz2,jz2);
765 dx23 = _mm_sub_ps(ix2,jx3);
766 dy23 = _mm_sub_ps(iy2,jy3);
767 dz23 = _mm_sub_ps(iz2,jz3);
768 dx31 = _mm_sub_ps(ix3,jx1);
769 dy31 = _mm_sub_ps(iy3,jy1);
770 dz31 = _mm_sub_ps(iz3,jz1);
771 dx32 = _mm_sub_ps(ix3,jx2);
772 dy32 = _mm_sub_ps(iy3,jy2);
773 dz32 = _mm_sub_ps(iz3,jz2);
774 dx33 = _mm_sub_ps(ix3,jx3);
775 dy33 = _mm_sub_ps(iy3,jy3);
776 dz33 = _mm_sub_ps(iz3,jz3);
778 /* Calculate squared distance and things based on it */
779 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
780 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
781 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
782 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
783 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
784 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
785 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
786 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
787 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
788 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
790 rinv11 = gmx_mm_invsqrt_ps(rsq11);
791 rinv12 = gmx_mm_invsqrt_ps(rsq12);
792 rinv13 = gmx_mm_invsqrt_ps(rsq13);
793 rinv21 = gmx_mm_invsqrt_ps(rsq21);
794 rinv22 = gmx_mm_invsqrt_ps(rsq22);
795 rinv23 = gmx_mm_invsqrt_ps(rsq23);
796 rinv31 = gmx_mm_invsqrt_ps(rsq31);
797 rinv32 = gmx_mm_invsqrt_ps(rsq32);
798 rinv33 = gmx_mm_invsqrt_ps(rsq33);
800 rinvsq00 = gmx_mm_inv_ps(rsq00);
802 fjx0 = _mm_setzero_ps();
803 fjy0 = _mm_setzero_ps();
804 fjz0 = _mm_setzero_ps();
805 fjx1 = _mm_setzero_ps();
806 fjy1 = _mm_setzero_ps();
807 fjz1 = _mm_setzero_ps();
808 fjx2 = _mm_setzero_ps();
809 fjy2 = _mm_setzero_ps();
810 fjz2 = _mm_setzero_ps();
811 fjx3 = _mm_setzero_ps();
812 fjy3 = _mm_setzero_ps();
813 fjz3 = _mm_setzero_ps();
815 /**************************
816 * CALCULATE INTERACTIONS *
817 **************************/
819 /* LENNARD-JONES DISPERSION/REPULSION */
821 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
822 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
823 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
824 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
825 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
827 /* Update potential sum for this i atom from the interaction with this j atom. */
828 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
829 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
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 r11 = _mm_mul_ps(rsq11,rinv11);
849 r11 = _mm_andnot_ps(dummy_mask,r11);
851 /* Calculate table index by multiplying r with table scale and truncate to integer */
852 rt = _mm_mul_ps(r11,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(qq11,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(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
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 fix1 = _mm_macc_ps(dx11,fscal,fix1);
884 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
885 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
887 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
888 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
889 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
891 /**************************
892 * CALCULATE INTERACTIONS *
893 **************************/
895 r12 = _mm_mul_ps(rsq12,rinv12);
896 r12 = _mm_andnot_ps(dummy_mask,r12);
898 /* Calculate table index by multiplying r with table scale and truncate to integer */
899 rt = _mm_mul_ps(r12,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(qq12,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(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
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 fix1 = _mm_macc_ps(dx12,fscal,fix1);
931 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
932 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
934 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
935 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
936 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
938 /**************************
939 * CALCULATE INTERACTIONS *
940 **************************/
942 r13 = _mm_mul_ps(rsq13,rinv13);
943 r13 = _mm_andnot_ps(dummy_mask,r13);
945 /* Calculate table index by multiplying r with table scale and truncate to integer */
946 rt = _mm_mul_ps(r13,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(qq13,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(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
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(dx13,fscal,fix1);
978 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
979 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
981 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
982 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
983 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
985 /**************************
986 * CALCULATE INTERACTIONS *
987 **************************/
989 r21 = _mm_mul_ps(rsq21,rinv21);
990 r21 = _mm_andnot_ps(dummy_mask,r21);
992 /* Calculate table index by multiplying r with table scale and truncate to integer */
993 rt = _mm_mul_ps(r21,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(qq21,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(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
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 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1025 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1026 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1028 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1029 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1030 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1032 /**************************
1033 * CALCULATE INTERACTIONS *
1034 **************************/
1036 r22 = _mm_mul_ps(rsq22,rinv22);
1037 r22 = _mm_andnot_ps(dummy_mask,r22);
1039 /* Calculate table index by multiplying r with table scale and truncate to integer */
1040 rt = _mm_mul_ps(r22,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(qq22,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(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
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 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1072 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1073 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1075 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1076 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1077 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1079 /**************************
1080 * CALCULATE INTERACTIONS *
1081 **************************/
1083 r23 = _mm_mul_ps(rsq23,rinv23);
1084 r23 = _mm_andnot_ps(dummy_mask,r23);
1086 /* Calculate table index by multiplying r with table scale and truncate to integer */
1087 rt = _mm_mul_ps(r23,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(qq23,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(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
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(dx23,fscal,fix2);
1119 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1120 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1122 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1123 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1124 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1126 /**************************
1127 * CALCULATE INTERACTIONS *
1128 **************************/
1130 r31 = _mm_mul_ps(rsq31,rinv31);
1131 r31 = _mm_andnot_ps(dummy_mask,r31);
1133 /* Calculate table index by multiplying r with table scale and truncate to integer */
1134 rt = _mm_mul_ps(r31,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(qq31,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(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
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 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1166 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1167 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1169 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1170 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1171 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1173 /**************************
1174 * CALCULATE INTERACTIONS *
1175 **************************/
1177 r32 = _mm_mul_ps(rsq32,rinv32);
1178 r32 = _mm_andnot_ps(dummy_mask,r32);
1180 /* Calculate table index by multiplying r with table scale and truncate to integer */
1181 rt = _mm_mul_ps(r32,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(qq32,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(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
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 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1213 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1214 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1216 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1217 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1218 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1220 /**************************
1221 * CALCULATE INTERACTIONS *
1222 **************************/
1224 r33 = _mm_mul_ps(rsq33,rinv33);
1225 r33 = _mm_andnot_ps(dummy_mask,r33);
1227 /* Calculate table index by multiplying r with table scale and truncate to integer */
1228 rt = _mm_mul_ps(r33,vftabscale);
1229 vfitab = _mm_cvttps_epi32(rt);
1231 vfeps = _mm_frcz_ps(rt);
1233 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1235 twovfeps = _mm_add_ps(vfeps,vfeps);
1236 vfitab = _mm_slli_epi32(vfitab,2);
1238 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1239 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1240 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1241 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1242 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1243 _MM_TRANSPOSE4_PS(Y,F,G,H);
1244 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1245 VV = _mm_macc_ps(vfeps,Fp,Y);
1246 velec = _mm_mul_ps(qq33,VV);
1247 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1248 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
1250 /* Update potential sum for this i atom from the interaction with this j atom. */
1251 velec = _mm_andnot_ps(dummy_mask,velec);
1252 velecsum = _mm_add_ps(velecsum,velec);
1256 fscal = _mm_andnot_ps(dummy_mask,fscal);
1258 /* Update vectorial force */
1259 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1260 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1261 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1263 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1264 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1265 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1267 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1268 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1269 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1270 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1272 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1273 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1274 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1276 /* Inner loop uses 461 flops */
1279 /* End of innermost loop */
1281 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1282 f+i_coord_offset,fshift+i_shift_offset);
1285 /* Update potential energies */
1286 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1287 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1289 /* Increment number of inner iterations */
1290 inneriter += j_index_end - j_index_start;
1292 /* Outer loop uses 26 flops */
1295 /* Increment number of outer iterations */
1298 /* Update outer/inner flops */
1300 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*461);
1303 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_F_avx_128_fma_single
1304 * Electrostatics interaction: CubicSplineTable
1305 * VdW interaction: LennardJones
1306 * Geometry: Water4-Water4
1307 * Calculate force/pot: Force
1310 nb_kernel_ElecCSTab_VdwLJ_GeomW4W4_F_avx_128_fma_single
1311 (t_nblist * gmx_restrict nlist,
1312 rvec * gmx_restrict xx,
1313 rvec * gmx_restrict ff,
1314 t_forcerec * gmx_restrict fr,
1315 t_mdatoms * gmx_restrict mdatoms,
1316 nb_kernel_data_t * gmx_restrict kernel_data,
1317 t_nrnb * gmx_restrict nrnb)
1319 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1320 * just 0 for non-waters.
1321 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
1322 * jnr indices corresponding to data put in the four positions in the SIMD register.
1324 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1325 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1326 int jnrA,jnrB,jnrC,jnrD;
1327 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1328 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1329 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1330 real rcutoff_scalar;
1331 real *shiftvec,*fshift,*x,*f;
1332 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1333 real scratch[4*DIM];
1334 __m128 fscal,rcutoff,rcutoff2,jidxall;
1336 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1338 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1340 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1342 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1343 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1344 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1345 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1346 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1347 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1348 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1349 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1350 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1351 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1352 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1353 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1354 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1355 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1356 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1357 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1358 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1359 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1360 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1361 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1364 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1367 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1368 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1370 __m128i ifour = _mm_set1_epi32(4);
1371 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
1373 __m128 dummy_mask,cutoff_mask;
1374 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1375 __m128 one = _mm_set1_ps(1.0);
1376 __m128 two = _mm_set1_ps(2.0);
1382 jindex = nlist->jindex;
1384 shiftidx = nlist->shift;
1386 shiftvec = fr->shift_vec[0];
1387 fshift = fr->fshift[0];
1388 facel = _mm_set1_ps(fr->epsfac);
1389 charge = mdatoms->chargeA;
1390 nvdwtype = fr->ntype;
1391 vdwparam = fr->nbfp;
1392 vdwtype = mdatoms->typeA;
1394 vftab = kernel_data->table_elec->data;
1395 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
1397 /* Setup water-specific parameters */
1398 inr = nlist->iinr[0];
1399 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1400 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1401 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1402 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1404 jq1 = _mm_set1_ps(charge[inr+1]);
1405 jq2 = _mm_set1_ps(charge[inr+2]);
1406 jq3 = _mm_set1_ps(charge[inr+3]);
1407 vdwjidx0A = 2*vdwtype[inr+0];
1408 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1409 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1410 qq11 = _mm_mul_ps(iq1,jq1);
1411 qq12 = _mm_mul_ps(iq1,jq2);
1412 qq13 = _mm_mul_ps(iq1,jq3);
1413 qq21 = _mm_mul_ps(iq2,jq1);
1414 qq22 = _mm_mul_ps(iq2,jq2);
1415 qq23 = _mm_mul_ps(iq2,jq3);
1416 qq31 = _mm_mul_ps(iq3,jq1);
1417 qq32 = _mm_mul_ps(iq3,jq2);
1418 qq33 = _mm_mul_ps(iq3,jq3);
1420 /* Avoid stupid compiler warnings */
1421 jnrA = jnrB = jnrC = jnrD = 0;
1422 j_coord_offsetA = 0;
1423 j_coord_offsetB = 0;
1424 j_coord_offsetC = 0;
1425 j_coord_offsetD = 0;
1430 for(iidx=0;iidx<4*DIM;iidx++)
1432 scratch[iidx] = 0.0;
1435 /* Start outer loop over neighborlists */
1436 for(iidx=0; iidx<nri; iidx++)
1438 /* Load shift vector for this list */
1439 i_shift_offset = DIM*shiftidx[iidx];
1441 /* Load limits for loop over neighbors */
1442 j_index_start = jindex[iidx];
1443 j_index_end = jindex[iidx+1];
1445 /* Get outer coordinate index */
1447 i_coord_offset = DIM*inr;
1449 /* Load i particle coords and add shift vector */
1450 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1451 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1453 fix0 = _mm_setzero_ps();
1454 fiy0 = _mm_setzero_ps();
1455 fiz0 = _mm_setzero_ps();
1456 fix1 = _mm_setzero_ps();
1457 fiy1 = _mm_setzero_ps();
1458 fiz1 = _mm_setzero_ps();
1459 fix2 = _mm_setzero_ps();
1460 fiy2 = _mm_setzero_ps();
1461 fiz2 = _mm_setzero_ps();
1462 fix3 = _mm_setzero_ps();
1463 fiy3 = _mm_setzero_ps();
1464 fiz3 = _mm_setzero_ps();
1466 /* Start inner kernel loop */
1467 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1470 /* Get j neighbor index, and coordinate index */
1472 jnrB = jjnr[jidx+1];
1473 jnrC = jjnr[jidx+2];
1474 jnrD = jjnr[jidx+3];
1475 j_coord_offsetA = DIM*jnrA;
1476 j_coord_offsetB = DIM*jnrB;
1477 j_coord_offsetC = DIM*jnrC;
1478 j_coord_offsetD = DIM*jnrD;
1480 /* load j atom coordinates */
1481 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1482 x+j_coord_offsetC,x+j_coord_offsetD,
1483 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1484 &jy2,&jz2,&jx3,&jy3,&jz3);
1486 /* Calculate displacement vector */
1487 dx00 = _mm_sub_ps(ix0,jx0);
1488 dy00 = _mm_sub_ps(iy0,jy0);
1489 dz00 = _mm_sub_ps(iz0,jz0);
1490 dx11 = _mm_sub_ps(ix1,jx1);
1491 dy11 = _mm_sub_ps(iy1,jy1);
1492 dz11 = _mm_sub_ps(iz1,jz1);
1493 dx12 = _mm_sub_ps(ix1,jx2);
1494 dy12 = _mm_sub_ps(iy1,jy2);
1495 dz12 = _mm_sub_ps(iz1,jz2);
1496 dx13 = _mm_sub_ps(ix1,jx3);
1497 dy13 = _mm_sub_ps(iy1,jy3);
1498 dz13 = _mm_sub_ps(iz1,jz3);
1499 dx21 = _mm_sub_ps(ix2,jx1);
1500 dy21 = _mm_sub_ps(iy2,jy1);
1501 dz21 = _mm_sub_ps(iz2,jz1);
1502 dx22 = _mm_sub_ps(ix2,jx2);
1503 dy22 = _mm_sub_ps(iy2,jy2);
1504 dz22 = _mm_sub_ps(iz2,jz2);
1505 dx23 = _mm_sub_ps(ix2,jx3);
1506 dy23 = _mm_sub_ps(iy2,jy3);
1507 dz23 = _mm_sub_ps(iz2,jz3);
1508 dx31 = _mm_sub_ps(ix3,jx1);
1509 dy31 = _mm_sub_ps(iy3,jy1);
1510 dz31 = _mm_sub_ps(iz3,jz1);
1511 dx32 = _mm_sub_ps(ix3,jx2);
1512 dy32 = _mm_sub_ps(iy3,jy2);
1513 dz32 = _mm_sub_ps(iz3,jz2);
1514 dx33 = _mm_sub_ps(ix3,jx3);
1515 dy33 = _mm_sub_ps(iy3,jy3);
1516 dz33 = _mm_sub_ps(iz3,jz3);
1518 /* Calculate squared distance and things based on it */
1519 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1520 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1521 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1522 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1523 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1524 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1525 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1526 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1527 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1528 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1530 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1531 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1532 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1533 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1534 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1535 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1536 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1537 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1538 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1540 rinvsq00 = gmx_mm_inv_ps(rsq00);
1542 fjx0 = _mm_setzero_ps();
1543 fjy0 = _mm_setzero_ps();
1544 fjz0 = _mm_setzero_ps();
1545 fjx1 = _mm_setzero_ps();
1546 fjy1 = _mm_setzero_ps();
1547 fjz1 = _mm_setzero_ps();
1548 fjx2 = _mm_setzero_ps();
1549 fjy2 = _mm_setzero_ps();
1550 fjz2 = _mm_setzero_ps();
1551 fjx3 = _mm_setzero_ps();
1552 fjy3 = _mm_setzero_ps();
1553 fjz3 = _mm_setzero_ps();
1555 /**************************
1556 * CALCULATE INTERACTIONS *
1557 **************************/
1559 /* LENNARD-JONES DISPERSION/REPULSION */
1561 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1562 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1566 /* Update vectorial force */
1567 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1568 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1569 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1571 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1572 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1573 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1575 /**************************
1576 * CALCULATE INTERACTIONS *
1577 **************************/
1579 r11 = _mm_mul_ps(rsq11,rinv11);
1581 /* Calculate table index by multiplying r with table scale and truncate to integer */
1582 rt = _mm_mul_ps(r11,vftabscale);
1583 vfitab = _mm_cvttps_epi32(rt);
1585 vfeps = _mm_frcz_ps(rt);
1587 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1589 twovfeps = _mm_add_ps(vfeps,vfeps);
1590 vfitab = _mm_slli_epi32(vfitab,2);
1592 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1593 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1594 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1595 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1596 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1597 _MM_TRANSPOSE4_PS(Y,F,G,H);
1598 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1599 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1600 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
1604 /* Update vectorial force */
1605 fix1 = _mm_macc_ps(dx11,fscal,fix1);
1606 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
1607 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
1609 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
1610 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
1611 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
1613 /**************************
1614 * CALCULATE INTERACTIONS *
1615 **************************/
1617 r12 = _mm_mul_ps(rsq12,rinv12);
1619 /* Calculate table index by multiplying r with table scale and truncate to integer */
1620 rt = _mm_mul_ps(r12,vftabscale);
1621 vfitab = _mm_cvttps_epi32(rt);
1623 vfeps = _mm_frcz_ps(rt);
1625 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1627 twovfeps = _mm_add_ps(vfeps,vfeps);
1628 vfitab = _mm_slli_epi32(vfitab,2);
1630 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1631 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1632 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1633 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1634 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1635 _MM_TRANSPOSE4_PS(Y,F,G,H);
1636 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1637 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1638 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
1642 /* Update vectorial force */
1643 fix1 = _mm_macc_ps(dx12,fscal,fix1);
1644 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
1645 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
1647 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
1648 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
1649 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
1651 /**************************
1652 * CALCULATE INTERACTIONS *
1653 **************************/
1655 r13 = _mm_mul_ps(rsq13,rinv13);
1657 /* Calculate table index by multiplying r with table scale and truncate to integer */
1658 rt = _mm_mul_ps(r13,vftabscale);
1659 vfitab = _mm_cvttps_epi32(rt);
1661 vfeps = _mm_frcz_ps(rt);
1663 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1665 twovfeps = _mm_add_ps(vfeps,vfeps);
1666 vfitab = _mm_slli_epi32(vfitab,2);
1668 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1669 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1670 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1671 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1672 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1673 _MM_TRANSPOSE4_PS(Y,F,G,H);
1674 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1675 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1676 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
1680 /* Update vectorial force */
1681 fix1 = _mm_macc_ps(dx13,fscal,fix1);
1682 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
1683 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
1685 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
1686 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
1687 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
1689 /**************************
1690 * CALCULATE INTERACTIONS *
1691 **************************/
1693 r21 = _mm_mul_ps(rsq21,rinv21);
1695 /* Calculate table index by multiplying r with table scale and truncate to integer */
1696 rt = _mm_mul_ps(r21,vftabscale);
1697 vfitab = _mm_cvttps_epi32(rt);
1699 vfeps = _mm_frcz_ps(rt);
1701 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1703 twovfeps = _mm_add_ps(vfeps,vfeps);
1704 vfitab = _mm_slli_epi32(vfitab,2);
1706 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1707 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1708 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1709 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1710 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1711 _MM_TRANSPOSE4_PS(Y,F,G,H);
1712 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1713 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1714 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
1718 /* Update vectorial force */
1719 fix2 = _mm_macc_ps(dx21,fscal,fix2);
1720 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
1721 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
1723 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
1724 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
1725 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
1727 /**************************
1728 * CALCULATE INTERACTIONS *
1729 **************************/
1731 r22 = _mm_mul_ps(rsq22,rinv22);
1733 /* Calculate table index by multiplying r with table scale and truncate to integer */
1734 rt = _mm_mul_ps(r22,vftabscale);
1735 vfitab = _mm_cvttps_epi32(rt);
1737 vfeps = _mm_frcz_ps(rt);
1739 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1741 twovfeps = _mm_add_ps(vfeps,vfeps);
1742 vfitab = _mm_slli_epi32(vfitab,2);
1744 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1745 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1746 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1747 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1748 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1749 _MM_TRANSPOSE4_PS(Y,F,G,H);
1750 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1751 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1752 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
1756 /* Update vectorial force */
1757 fix2 = _mm_macc_ps(dx22,fscal,fix2);
1758 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
1759 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
1761 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
1762 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
1763 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
1765 /**************************
1766 * CALCULATE INTERACTIONS *
1767 **************************/
1769 r23 = _mm_mul_ps(rsq23,rinv23);
1771 /* Calculate table index by multiplying r with table scale and truncate to integer */
1772 rt = _mm_mul_ps(r23,vftabscale);
1773 vfitab = _mm_cvttps_epi32(rt);
1775 vfeps = _mm_frcz_ps(rt);
1777 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1779 twovfeps = _mm_add_ps(vfeps,vfeps);
1780 vfitab = _mm_slli_epi32(vfitab,2);
1782 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1783 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1784 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1785 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1786 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1787 _MM_TRANSPOSE4_PS(Y,F,G,H);
1788 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1789 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1790 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
1794 /* Update vectorial force */
1795 fix2 = _mm_macc_ps(dx23,fscal,fix2);
1796 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
1797 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
1799 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
1800 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
1801 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
1803 /**************************
1804 * CALCULATE INTERACTIONS *
1805 **************************/
1807 r31 = _mm_mul_ps(rsq31,rinv31);
1809 /* Calculate table index by multiplying r with table scale and truncate to integer */
1810 rt = _mm_mul_ps(r31,vftabscale);
1811 vfitab = _mm_cvttps_epi32(rt);
1813 vfeps = _mm_frcz_ps(rt);
1815 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1817 twovfeps = _mm_add_ps(vfeps,vfeps);
1818 vfitab = _mm_slli_epi32(vfitab,2);
1820 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1821 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1822 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1823 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1824 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1825 _MM_TRANSPOSE4_PS(Y,F,G,H);
1826 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1827 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1828 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
1832 /* Update vectorial force */
1833 fix3 = _mm_macc_ps(dx31,fscal,fix3);
1834 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
1835 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
1837 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
1838 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
1839 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
1841 /**************************
1842 * CALCULATE INTERACTIONS *
1843 **************************/
1845 r32 = _mm_mul_ps(rsq32,rinv32);
1847 /* Calculate table index by multiplying r with table scale and truncate to integer */
1848 rt = _mm_mul_ps(r32,vftabscale);
1849 vfitab = _mm_cvttps_epi32(rt);
1851 vfeps = _mm_frcz_ps(rt);
1853 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1855 twovfeps = _mm_add_ps(vfeps,vfeps);
1856 vfitab = _mm_slli_epi32(vfitab,2);
1858 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1859 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1860 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1861 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1862 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1863 _MM_TRANSPOSE4_PS(Y,F,G,H);
1864 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1865 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1866 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
1870 /* Update vectorial force */
1871 fix3 = _mm_macc_ps(dx32,fscal,fix3);
1872 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
1873 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
1875 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
1876 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
1877 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
1879 /**************************
1880 * CALCULATE INTERACTIONS *
1881 **************************/
1883 r33 = _mm_mul_ps(rsq33,rinv33);
1885 /* Calculate table index by multiplying r with table scale and truncate to integer */
1886 rt = _mm_mul_ps(r33,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(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
1908 /* Update vectorial force */
1909 fix3 = _mm_macc_ps(dx33,fscal,fix3);
1910 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
1911 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
1913 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
1914 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
1915 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
1917 fjptrA = f+j_coord_offsetA;
1918 fjptrB = f+j_coord_offsetB;
1919 fjptrC = f+j_coord_offsetC;
1920 fjptrD = f+j_coord_offsetD;
1922 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1923 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1924 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1926 /* Inner loop uses 411 flops */
1929 if(jidx<j_index_end)
1932 /* Get j neighbor index, and coordinate index */
1933 jnrlistA = jjnr[jidx];
1934 jnrlistB = jjnr[jidx+1];
1935 jnrlistC = jjnr[jidx+2];
1936 jnrlistD = jjnr[jidx+3];
1937 /* Sign of each element will be negative for non-real atoms.
1938 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1939 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1941 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1942 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1943 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1944 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1945 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1946 j_coord_offsetA = DIM*jnrA;
1947 j_coord_offsetB = DIM*jnrB;
1948 j_coord_offsetC = DIM*jnrC;
1949 j_coord_offsetD = DIM*jnrD;
1951 /* load j atom coordinates */
1952 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1953 x+j_coord_offsetC,x+j_coord_offsetD,
1954 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1955 &jy2,&jz2,&jx3,&jy3,&jz3);
1957 /* Calculate displacement vector */
1958 dx00 = _mm_sub_ps(ix0,jx0);
1959 dy00 = _mm_sub_ps(iy0,jy0);
1960 dz00 = _mm_sub_ps(iz0,jz0);
1961 dx11 = _mm_sub_ps(ix1,jx1);
1962 dy11 = _mm_sub_ps(iy1,jy1);
1963 dz11 = _mm_sub_ps(iz1,jz1);
1964 dx12 = _mm_sub_ps(ix1,jx2);
1965 dy12 = _mm_sub_ps(iy1,jy2);
1966 dz12 = _mm_sub_ps(iz1,jz2);
1967 dx13 = _mm_sub_ps(ix1,jx3);
1968 dy13 = _mm_sub_ps(iy1,jy3);
1969 dz13 = _mm_sub_ps(iz1,jz3);
1970 dx21 = _mm_sub_ps(ix2,jx1);
1971 dy21 = _mm_sub_ps(iy2,jy1);
1972 dz21 = _mm_sub_ps(iz2,jz1);
1973 dx22 = _mm_sub_ps(ix2,jx2);
1974 dy22 = _mm_sub_ps(iy2,jy2);
1975 dz22 = _mm_sub_ps(iz2,jz2);
1976 dx23 = _mm_sub_ps(ix2,jx3);
1977 dy23 = _mm_sub_ps(iy2,jy3);
1978 dz23 = _mm_sub_ps(iz2,jz3);
1979 dx31 = _mm_sub_ps(ix3,jx1);
1980 dy31 = _mm_sub_ps(iy3,jy1);
1981 dz31 = _mm_sub_ps(iz3,jz1);
1982 dx32 = _mm_sub_ps(ix3,jx2);
1983 dy32 = _mm_sub_ps(iy3,jy2);
1984 dz32 = _mm_sub_ps(iz3,jz2);
1985 dx33 = _mm_sub_ps(ix3,jx3);
1986 dy33 = _mm_sub_ps(iy3,jy3);
1987 dz33 = _mm_sub_ps(iz3,jz3);
1989 /* Calculate squared distance and things based on it */
1990 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1991 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1992 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1993 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1994 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1995 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1996 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1997 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1998 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1999 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
2001 rinv11 = gmx_mm_invsqrt_ps(rsq11);
2002 rinv12 = gmx_mm_invsqrt_ps(rsq12);
2003 rinv13 = gmx_mm_invsqrt_ps(rsq13);
2004 rinv21 = gmx_mm_invsqrt_ps(rsq21);
2005 rinv22 = gmx_mm_invsqrt_ps(rsq22);
2006 rinv23 = gmx_mm_invsqrt_ps(rsq23);
2007 rinv31 = gmx_mm_invsqrt_ps(rsq31);
2008 rinv32 = gmx_mm_invsqrt_ps(rsq32);
2009 rinv33 = gmx_mm_invsqrt_ps(rsq33);
2011 rinvsq00 = gmx_mm_inv_ps(rsq00);
2013 fjx0 = _mm_setzero_ps();
2014 fjy0 = _mm_setzero_ps();
2015 fjz0 = _mm_setzero_ps();
2016 fjx1 = _mm_setzero_ps();
2017 fjy1 = _mm_setzero_ps();
2018 fjz1 = _mm_setzero_ps();
2019 fjx2 = _mm_setzero_ps();
2020 fjy2 = _mm_setzero_ps();
2021 fjz2 = _mm_setzero_ps();
2022 fjx3 = _mm_setzero_ps();
2023 fjy3 = _mm_setzero_ps();
2024 fjz3 = _mm_setzero_ps();
2026 /**************************
2027 * CALCULATE INTERACTIONS *
2028 **************************/
2030 /* LENNARD-JONES DISPERSION/REPULSION */
2032 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
2033 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
2037 fscal = _mm_andnot_ps(dummy_mask,fscal);
2039 /* Update vectorial force */
2040 fix0 = _mm_macc_ps(dx00,fscal,fix0);
2041 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
2042 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
2044 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
2045 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
2046 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
2048 /**************************
2049 * CALCULATE INTERACTIONS *
2050 **************************/
2052 r11 = _mm_mul_ps(rsq11,rinv11);
2053 r11 = _mm_andnot_ps(dummy_mask,r11);
2055 /* Calculate table index by multiplying r with table scale and truncate to integer */
2056 rt = _mm_mul_ps(r11,vftabscale);
2057 vfitab = _mm_cvttps_epi32(rt);
2059 vfeps = _mm_frcz_ps(rt);
2061 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2063 twovfeps = _mm_add_ps(vfeps,vfeps);
2064 vfitab = _mm_slli_epi32(vfitab,2);
2066 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2067 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2068 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2069 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2070 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2071 _MM_TRANSPOSE4_PS(Y,F,G,H);
2072 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2073 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2074 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
2078 fscal = _mm_andnot_ps(dummy_mask,fscal);
2080 /* Update vectorial force */
2081 fix1 = _mm_macc_ps(dx11,fscal,fix1);
2082 fiy1 = _mm_macc_ps(dy11,fscal,fiy1);
2083 fiz1 = _mm_macc_ps(dz11,fscal,fiz1);
2085 fjx1 = _mm_macc_ps(dx11,fscal,fjx1);
2086 fjy1 = _mm_macc_ps(dy11,fscal,fjy1);
2087 fjz1 = _mm_macc_ps(dz11,fscal,fjz1);
2089 /**************************
2090 * CALCULATE INTERACTIONS *
2091 **************************/
2093 r12 = _mm_mul_ps(rsq12,rinv12);
2094 r12 = _mm_andnot_ps(dummy_mask,r12);
2096 /* Calculate table index by multiplying r with table scale and truncate to integer */
2097 rt = _mm_mul_ps(r12,vftabscale);
2098 vfitab = _mm_cvttps_epi32(rt);
2100 vfeps = _mm_frcz_ps(rt);
2102 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2104 twovfeps = _mm_add_ps(vfeps,vfeps);
2105 vfitab = _mm_slli_epi32(vfitab,2);
2107 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2108 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2109 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2110 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2111 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2112 _MM_TRANSPOSE4_PS(Y,F,G,H);
2113 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2114 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2115 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
2119 fscal = _mm_andnot_ps(dummy_mask,fscal);
2121 /* Update vectorial force */
2122 fix1 = _mm_macc_ps(dx12,fscal,fix1);
2123 fiy1 = _mm_macc_ps(dy12,fscal,fiy1);
2124 fiz1 = _mm_macc_ps(dz12,fscal,fiz1);
2126 fjx2 = _mm_macc_ps(dx12,fscal,fjx2);
2127 fjy2 = _mm_macc_ps(dy12,fscal,fjy2);
2128 fjz2 = _mm_macc_ps(dz12,fscal,fjz2);
2130 /**************************
2131 * CALCULATE INTERACTIONS *
2132 **************************/
2134 r13 = _mm_mul_ps(rsq13,rinv13);
2135 r13 = _mm_andnot_ps(dummy_mask,r13);
2137 /* Calculate table index by multiplying r with table scale and truncate to integer */
2138 rt = _mm_mul_ps(r13,vftabscale);
2139 vfitab = _mm_cvttps_epi32(rt);
2141 vfeps = _mm_frcz_ps(rt);
2143 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2145 twovfeps = _mm_add_ps(vfeps,vfeps);
2146 vfitab = _mm_slli_epi32(vfitab,2);
2148 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2149 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2150 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2151 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2152 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2153 _MM_TRANSPOSE4_PS(Y,F,G,H);
2154 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2155 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2156 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq13,FF),_mm_mul_ps(vftabscale,rinv13)));
2160 fscal = _mm_andnot_ps(dummy_mask,fscal);
2162 /* Update vectorial force */
2163 fix1 = _mm_macc_ps(dx13,fscal,fix1);
2164 fiy1 = _mm_macc_ps(dy13,fscal,fiy1);
2165 fiz1 = _mm_macc_ps(dz13,fscal,fiz1);
2167 fjx3 = _mm_macc_ps(dx13,fscal,fjx3);
2168 fjy3 = _mm_macc_ps(dy13,fscal,fjy3);
2169 fjz3 = _mm_macc_ps(dz13,fscal,fjz3);
2171 /**************************
2172 * CALCULATE INTERACTIONS *
2173 **************************/
2175 r21 = _mm_mul_ps(rsq21,rinv21);
2176 r21 = _mm_andnot_ps(dummy_mask,r21);
2178 /* Calculate table index by multiplying r with table scale and truncate to integer */
2179 rt = _mm_mul_ps(r21,vftabscale);
2180 vfitab = _mm_cvttps_epi32(rt);
2182 vfeps = _mm_frcz_ps(rt);
2184 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2186 twovfeps = _mm_add_ps(vfeps,vfeps);
2187 vfitab = _mm_slli_epi32(vfitab,2);
2189 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2190 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2191 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2192 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2193 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2194 _MM_TRANSPOSE4_PS(Y,F,G,H);
2195 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2196 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2197 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
2201 fscal = _mm_andnot_ps(dummy_mask,fscal);
2203 /* Update vectorial force */
2204 fix2 = _mm_macc_ps(dx21,fscal,fix2);
2205 fiy2 = _mm_macc_ps(dy21,fscal,fiy2);
2206 fiz2 = _mm_macc_ps(dz21,fscal,fiz2);
2208 fjx1 = _mm_macc_ps(dx21,fscal,fjx1);
2209 fjy1 = _mm_macc_ps(dy21,fscal,fjy1);
2210 fjz1 = _mm_macc_ps(dz21,fscal,fjz1);
2212 /**************************
2213 * CALCULATE INTERACTIONS *
2214 **************************/
2216 r22 = _mm_mul_ps(rsq22,rinv22);
2217 r22 = _mm_andnot_ps(dummy_mask,r22);
2219 /* Calculate table index by multiplying r with table scale and truncate to integer */
2220 rt = _mm_mul_ps(r22,vftabscale);
2221 vfitab = _mm_cvttps_epi32(rt);
2223 vfeps = _mm_frcz_ps(rt);
2225 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2227 twovfeps = _mm_add_ps(vfeps,vfeps);
2228 vfitab = _mm_slli_epi32(vfitab,2);
2230 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2231 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2232 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2233 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2234 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2235 _MM_TRANSPOSE4_PS(Y,F,G,H);
2236 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2237 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2238 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
2242 fscal = _mm_andnot_ps(dummy_mask,fscal);
2244 /* Update vectorial force */
2245 fix2 = _mm_macc_ps(dx22,fscal,fix2);
2246 fiy2 = _mm_macc_ps(dy22,fscal,fiy2);
2247 fiz2 = _mm_macc_ps(dz22,fscal,fiz2);
2249 fjx2 = _mm_macc_ps(dx22,fscal,fjx2);
2250 fjy2 = _mm_macc_ps(dy22,fscal,fjy2);
2251 fjz2 = _mm_macc_ps(dz22,fscal,fjz2);
2253 /**************************
2254 * CALCULATE INTERACTIONS *
2255 **************************/
2257 r23 = _mm_mul_ps(rsq23,rinv23);
2258 r23 = _mm_andnot_ps(dummy_mask,r23);
2260 /* Calculate table index by multiplying r with table scale and truncate to integer */
2261 rt = _mm_mul_ps(r23,vftabscale);
2262 vfitab = _mm_cvttps_epi32(rt);
2264 vfeps = _mm_frcz_ps(rt);
2266 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2268 twovfeps = _mm_add_ps(vfeps,vfeps);
2269 vfitab = _mm_slli_epi32(vfitab,2);
2271 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2272 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2273 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2274 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2275 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2276 _MM_TRANSPOSE4_PS(Y,F,G,H);
2277 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2278 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2279 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq23,FF),_mm_mul_ps(vftabscale,rinv23)));
2283 fscal = _mm_andnot_ps(dummy_mask,fscal);
2285 /* Update vectorial force */
2286 fix2 = _mm_macc_ps(dx23,fscal,fix2);
2287 fiy2 = _mm_macc_ps(dy23,fscal,fiy2);
2288 fiz2 = _mm_macc_ps(dz23,fscal,fiz2);
2290 fjx3 = _mm_macc_ps(dx23,fscal,fjx3);
2291 fjy3 = _mm_macc_ps(dy23,fscal,fjy3);
2292 fjz3 = _mm_macc_ps(dz23,fscal,fjz3);
2294 /**************************
2295 * CALCULATE INTERACTIONS *
2296 **************************/
2298 r31 = _mm_mul_ps(rsq31,rinv31);
2299 r31 = _mm_andnot_ps(dummy_mask,r31);
2301 /* Calculate table index by multiplying r with table scale and truncate to integer */
2302 rt = _mm_mul_ps(r31,vftabscale);
2303 vfitab = _mm_cvttps_epi32(rt);
2305 vfeps = _mm_frcz_ps(rt);
2307 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2309 twovfeps = _mm_add_ps(vfeps,vfeps);
2310 vfitab = _mm_slli_epi32(vfitab,2);
2312 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2313 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2314 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2315 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2316 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2317 _MM_TRANSPOSE4_PS(Y,F,G,H);
2318 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2319 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2320 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq31,FF),_mm_mul_ps(vftabscale,rinv31)));
2324 fscal = _mm_andnot_ps(dummy_mask,fscal);
2326 /* Update vectorial force */
2327 fix3 = _mm_macc_ps(dx31,fscal,fix3);
2328 fiy3 = _mm_macc_ps(dy31,fscal,fiy3);
2329 fiz3 = _mm_macc_ps(dz31,fscal,fiz3);
2331 fjx1 = _mm_macc_ps(dx31,fscal,fjx1);
2332 fjy1 = _mm_macc_ps(dy31,fscal,fjy1);
2333 fjz1 = _mm_macc_ps(dz31,fscal,fjz1);
2335 /**************************
2336 * CALCULATE INTERACTIONS *
2337 **************************/
2339 r32 = _mm_mul_ps(rsq32,rinv32);
2340 r32 = _mm_andnot_ps(dummy_mask,r32);
2342 /* Calculate table index by multiplying r with table scale and truncate to integer */
2343 rt = _mm_mul_ps(r32,vftabscale);
2344 vfitab = _mm_cvttps_epi32(rt);
2346 vfeps = _mm_frcz_ps(rt);
2348 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2350 twovfeps = _mm_add_ps(vfeps,vfeps);
2351 vfitab = _mm_slli_epi32(vfitab,2);
2353 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2354 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2355 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2356 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2357 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2358 _MM_TRANSPOSE4_PS(Y,F,G,H);
2359 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2360 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2361 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq32,FF),_mm_mul_ps(vftabscale,rinv32)));
2365 fscal = _mm_andnot_ps(dummy_mask,fscal);
2367 /* Update vectorial force */
2368 fix3 = _mm_macc_ps(dx32,fscal,fix3);
2369 fiy3 = _mm_macc_ps(dy32,fscal,fiy3);
2370 fiz3 = _mm_macc_ps(dz32,fscal,fiz3);
2372 fjx2 = _mm_macc_ps(dx32,fscal,fjx2);
2373 fjy2 = _mm_macc_ps(dy32,fscal,fjy2);
2374 fjz2 = _mm_macc_ps(dz32,fscal,fjz2);
2376 /**************************
2377 * CALCULATE INTERACTIONS *
2378 **************************/
2380 r33 = _mm_mul_ps(rsq33,rinv33);
2381 r33 = _mm_andnot_ps(dummy_mask,r33);
2383 /* Calculate table index by multiplying r with table scale and truncate to integer */
2384 rt = _mm_mul_ps(r33,vftabscale);
2385 vfitab = _mm_cvttps_epi32(rt);
2387 vfeps = _mm_frcz_ps(rt);
2389 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
2391 twovfeps = _mm_add_ps(vfeps,vfeps);
2392 vfitab = _mm_slli_epi32(vfitab,2);
2394 /* CUBIC SPLINE TABLE ELECTROSTATICS */
2395 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
2396 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
2397 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
2398 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
2399 _MM_TRANSPOSE4_PS(Y,F,G,H);
2400 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
2401 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
2402 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq33,FF),_mm_mul_ps(vftabscale,rinv33)));
2406 fscal = _mm_andnot_ps(dummy_mask,fscal);
2408 /* Update vectorial force */
2409 fix3 = _mm_macc_ps(dx33,fscal,fix3);
2410 fiy3 = _mm_macc_ps(dy33,fscal,fiy3);
2411 fiz3 = _mm_macc_ps(dz33,fscal,fiz3);
2413 fjx3 = _mm_macc_ps(dx33,fscal,fjx3);
2414 fjy3 = _mm_macc_ps(dy33,fscal,fjy3);
2415 fjz3 = _mm_macc_ps(dz33,fscal,fjz3);
2417 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2418 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2419 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2420 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2422 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2423 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2424 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2426 /* Inner loop uses 420 flops */
2429 /* End of innermost loop */
2431 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2432 f+i_coord_offset,fshift+i_shift_offset);
2434 /* Increment number of inner iterations */
2435 inneriter += j_index_end - j_index_start;
2437 /* Outer loop uses 24 flops */
2440 /* Increment number of outer iterations */
2443 /* Update outer/inner flops */
2445 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*420);