2 * Note: this file was generated by the Gromacs sse2_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_sse2_single.h"
34 #include "kernelutil_x86_sse2_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_VF_sse2_single
38 * Electrostatics interaction: CubicSplineTable
39 * VdW interaction: LennardJones
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_VF_sse2_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 SSE, 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 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
70 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
71 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
72 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
73 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
74 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
77 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
80 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
81 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
83 __m128i ifour = _mm_set1_epi32(4);
84 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
86 __m128 dummy_mask,cutoff_mask;
87 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
88 __m128 one = _mm_set1_ps(1.0);
89 __m128 two = _mm_set1_ps(2.0);
95 jindex = nlist->jindex;
97 shiftidx = nlist->shift;
99 shiftvec = fr->shift_vec[0];
100 fshift = fr->fshift[0];
101 facel = _mm_set1_ps(fr->epsfac);
102 charge = mdatoms->chargeA;
103 nvdwtype = fr->ntype;
105 vdwtype = mdatoms->typeA;
107 vftab = kernel_data->table_elec->data;
108 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
110 /* Avoid stupid compiler warnings */
111 jnrA = jnrB = jnrC = jnrD = 0;
120 for(iidx=0;iidx<4*DIM;iidx++)
125 /* Start outer loop over neighborlists */
126 for(iidx=0; iidx<nri; iidx++)
128 /* Load shift vector for this list */
129 i_shift_offset = DIM*shiftidx[iidx];
131 /* Load limits for loop over neighbors */
132 j_index_start = jindex[iidx];
133 j_index_end = jindex[iidx+1];
135 /* Get outer coordinate index */
137 i_coord_offset = DIM*inr;
139 /* Load i particle coords and add shift vector */
140 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
142 fix0 = _mm_setzero_ps();
143 fiy0 = _mm_setzero_ps();
144 fiz0 = _mm_setzero_ps();
146 /* Load parameters for i particles */
147 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
148 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
150 /* Reset potential sums */
151 velecsum = _mm_setzero_ps();
152 vvdwsum = _mm_setzero_ps();
154 /* Start inner kernel loop */
155 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
158 /* Get j neighbor index, and coordinate index */
163 j_coord_offsetA = DIM*jnrA;
164 j_coord_offsetB = DIM*jnrB;
165 j_coord_offsetC = DIM*jnrC;
166 j_coord_offsetD = DIM*jnrD;
168 /* load j atom coordinates */
169 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
170 x+j_coord_offsetC,x+j_coord_offsetD,
173 /* Calculate displacement vector */
174 dx00 = _mm_sub_ps(ix0,jx0);
175 dy00 = _mm_sub_ps(iy0,jy0);
176 dz00 = _mm_sub_ps(iz0,jz0);
178 /* Calculate squared distance and things based on it */
179 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
181 rinv00 = gmx_mm_invsqrt_ps(rsq00);
183 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
185 /* Load parameters for j particles */
186 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
187 charge+jnrC+0,charge+jnrD+0);
188 vdwjidx0A = 2*vdwtype[jnrA+0];
189 vdwjidx0B = 2*vdwtype[jnrB+0];
190 vdwjidx0C = 2*vdwtype[jnrC+0];
191 vdwjidx0D = 2*vdwtype[jnrD+0];
193 /**************************
194 * CALCULATE INTERACTIONS *
195 **************************/
197 r00 = _mm_mul_ps(rsq00,rinv00);
199 /* Compute parameters for interactions between i and j atoms */
200 qq00 = _mm_mul_ps(iq0,jq0);
201 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
202 vdwparam+vdwioffset0+vdwjidx0B,
203 vdwparam+vdwioffset0+vdwjidx0C,
204 vdwparam+vdwioffset0+vdwjidx0D,
207 /* Calculate table index by multiplying r with table scale and truncate to integer */
208 rt = _mm_mul_ps(r00,vftabscale);
209 vfitab = _mm_cvttps_epi32(rt);
210 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
211 vfitab = _mm_slli_epi32(vfitab,2);
213 /* CUBIC SPLINE TABLE ELECTROSTATICS */
214 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
215 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
216 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
217 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
218 _MM_TRANSPOSE4_PS(Y,F,G,H);
219 Heps = _mm_mul_ps(vfeps,H);
220 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
221 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
222 velec = _mm_mul_ps(qq00,VV);
223 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
224 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
226 /* LENNARD-JONES DISPERSION/REPULSION */
228 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
229 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
230 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
231 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
232 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
234 /* Update potential sum for this i atom from the interaction with this j atom. */
235 velecsum = _mm_add_ps(velecsum,velec);
236 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
238 fscal = _mm_add_ps(felec,fvdw);
240 /* Calculate temporary vectorial force */
241 tx = _mm_mul_ps(fscal,dx00);
242 ty = _mm_mul_ps(fscal,dy00);
243 tz = _mm_mul_ps(fscal,dz00);
245 /* Update vectorial force */
246 fix0 = _mm_add_ps(fix0,tx);
247 fiy0 = _mm_add_ps(fiy0,ty);
248 fiz0 = _mm_add_ps(fiz0,tz);
250 fjptrA = f+j_coord_offsetA;
251 fjptrB = f+j_coord_offsetB;
252 fjptrC = f+j_coord_offsetC;
253 fjptrD = f+j_coord_offsetD;
254 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
256 /* Inner loop uses 56 flops */
262 /* Get j neighbor index, and coordinate index */
263 jnrlistA = jjnr[jidx];
264 jnrlistB = jjnr[jidx+1];
265 jnrlistC = jjnr[jidx+2];
266 jnrlistD = jjnr[jidx+3];
267 /* Sign of each element will be negative for non-real atoms.
268 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
269 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
271 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
272 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
273 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
274 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
275 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
276 j_coord_offsetA = DIM*jnrA;
277 j_coord_offsetB = DIM*jnrB;
278 j_coord_offsetC = DIM*jnrC;
279 j_coord_offsetD = DIM*jnrD;
281 /* load j atom coordinates */
282 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
283 x+j_coord_offsetC,x+j_coord_offsetD,
286 /* Calculate displacement vector */
287 dx00 = _mm_sub_ps(ix0,jx0);
288 dy00 = _mm_sub_ps(iy0,jy0);
289 dz00 = _mm_sub_ps(iz0,jz0);
291 /* Calculate squared distance and things based on it */
292 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
294 rinv00 = gmx_mm_invsqrt_ps(rsq00);
296 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
298 /* Load parameters for j particles */
299 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
300 charge+jnrC+0,charge+jnrD+0);
301 vdwjidx0A = 2*vdwtype[jnrA+0];
302 vdwjidx0B = 2*vdwtype[jnrB+0];
303 vdwjidx0C = 2*vdwtype[jnrC+0];
304 vdwjidx0D = 2*vdwtype[jnrD+0];
306 /**************************
307 * CALCULATE INTERACTIONS *
308 **************************/
310 r00 = _mm_mul_ps(rsq00,rinv00);
311 r00 = _mm_andnot_ps(dummy_mask,r00);
313 /* Compute parameters for interactions between i and j atoms */
314 qq00 = _mm_mul_ps(iq0,jq0);
315 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
316 vdwparam+vdwioffset0+vdwjidx0B,
317 vdwparam+vdwioffset0+vdwjidx0C,
318 vdwparam+vdwioffset0+vdwjidx0D,
321 /* Calculate table index by multiplying r with table scale and truncate to integer */
322 rt = _mm_mul_ps(r00,vftabscale);
323 vfitab = _mm_cvttps_epi32(rt);
324 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
325 vfitab = _mm_slli_epi32(vfitab,2);
327 /* CUBIC SPLINE TABLE ELECTROSTATICS */
328 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
329 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
330 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
331 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
332 _MM_TRANSPOSE4_PS(Y,F,G,H);
333 Heps = _mm_mul_ps(vfeps,H);
334 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
335 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
336 velec = _mm_mul_ps(qq00,VV);
337 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
338 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
340 /* LENNARD-JONES DISPERSION/REPULSION */
342 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
343 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
344 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
345 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
346 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
348 /* Update potential sum for this i atom from the interaction with this j atom. */
349 velec = _mm_andnot_ps(dummy_mask,velec);
350 velecsum = _mm_add_ps(velecsum,velec);
351 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
352 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
354 fscal = _mm_add_ps(felec,fvdw);
356 fscal = _mm_andnot_ps(dummy_mask,fscal);
358 /* Calculate temporary vectorial force */
359 tx = _mm_mul_ps(fscal,dx00);
360 ty = _mm_mul_ps(fscal,dy00);
361 tz = _mm_mul_ps(fscal,dz00);
363 /* Update vectorial force */
364 fix0 = _mm_add_ps(fix0,tx);
365 fiy0 = _mm_add_ps(fiy0,ty);
366 fiz0 = _mm_add_ps(fiz0,tz);
368 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
369 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
370 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
371 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
372 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
374 /* Inner loop uses 57 flops */
377 /* End of innermost loop */
379 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
380 f+i_coord_offset,fshift+i_shift_offset);
383 /* Update potential energies */
384 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
385 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
387 /* Increment number of inner iterations */
388 inneriter += j_index_end - j_index_start;
390 /* Outer loop uses 9 flops */
393 /* Increment number of outer iterations */
396 /* Update outer/inner flops */
398 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*57);
401 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_F_sse2_single
402 * Electrostatics interaction: CubicSplineTable
403 * VdW interaction: LennardJones
404 * Geometry: Particle-Particle
405 * Calculate force/pot: Force
408 nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_F_sse2_single
409 (t_nblist * gmx_restrict nlist,
410 rvec * gmx_restrict xx,
411 rvec * gmx_restrict ff,
412 t_forcerec * gmx_restrict fr,
413 t_mdatoms * gmx_restrict mdatoms,
414 nb_kernel_data_t * gmx_restrict kernel_data,
415 t_nrnb * gmx_restrict nrnb)
417 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
418 * just 0 for non-waters.
419 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
420 * jnr indices corresponding to data put in the four positions in the SIMD register.
422 int i_shift_offset,i_coord_offset,outeriter,inneriter;
423 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
424 int jnrA,jnrB,jnrC,jnrD;
425 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
426 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
427 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
429 real *shiftvec,*fshift,*x,*f;
430 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
432 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
434 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
435 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
436 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
437 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
438 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
441 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
444 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
445 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
447 __m128i ifour = _mm_set1_epi32(4);
448 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
450 __m128 dummy_mask,cutoff_mask;
451 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
452 __m128 one = _mm_set1_ps(1.0);
453 __m128 two = _mm_set1_ps(2.0);
459 jindex = nlist->jindex;
461 shiftidx = nlist->shift;
463 shiftvec = fr->shift_vec[0];
464 fshift = fr->fshift[0];
465 facel = _mm_set1_ps(fr->epsfac);
466 charge = mdatoms->chargeA;
467 nvdwtype = fr->ntype;
469 vdwtype = mdatoms->typeA;
471 vftab = kernel_data->table_elec->data;
472 vftabscale = _mm_set1_ps(kernel_data->table_elec->scale);
474 /* Avoid stupid compiler warnings */
475 jnrA = jnrB = jnrC = jnrD = 0;
484 for(iidx=0;iidx<4*DIM;iidx++)
489 /* Start outer loop over neighborlists */
490 for(iidx=0; iidx<nri; iidx++)
492 /* Load shift vector for this list */
493 i_shift_offset = DIM*shiftidx[iidx];
495 /* Load limits for loop over neighbors */
496 j_index_start = jindex[iidx];
497 j_index_end = jindex[iidx+1];
499 /* Get outer coordinate index */
501 i_coord_offset = DIM*inr;
503 /* Load i particle coords and add shift vector */
504 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
506 fix0 = _mm_setzero_ps();
507 fiy0 = _mm_setzero_ps();
508 fiz0 = _mm_setzero_ps();
510 /* Load parameters for i particles */
511 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
512 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
514 /* Start inner kernel loop */
515 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
518 /* Get j neighbor index, and coordinate index */
523 j_coord_offsetA = DIM*jnrA;
524 j_coord_offsetB = DIM*jnrB;
525 j_coord_offsetC = DIM*jnrC;
526 j_coord_offsetD = DIM*jnrD;
528 /* load j atom coordinates */
529 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
530 x+j_coord_offsetC,x+j_coord_offsetD,
533 /* Calculate displacement vector */
534 dx00 = _mm_sub_ps(ix0,jx0);
535 dy00 = _mm_sub_ps(iy0,jy0);
536 dz00 = _mm_sub_ps(iz0,jz0);
538 /* Calculate squared distance and things based on it */
539 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
541 rinv00 = gmx_mm_invsqrt_ps(rsq00);
543 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
545 /* Load parameters for j particles */
546 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
547 charge+jnrC+0,charge+jnrD+0);
548 vdwjidx0A = 2*vdwtype[jnrA+0];
549 vdwjidx0B = 2*vdwtype[jnrB+0];
550 vdwjidx0C = 2*vdwtype[jnrC+0];
551 vdwjidx0D = 2*vdwtype[jnrD+0];
553 /**************************
554 * CALCULATE INTERACTIONS *
555 **************************/
557 r00 = _mm_mul_ps(rsq00,rinv00);
559 /* Compute parameters for interactions between i and j atoms */
560 qq00 = _mm_mul_ps(iq0,jq0);
561 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
562 vdwparam+vdwioffset0+vdwjidx0B,
563 vdwparam+vdwioffset0+vdwjidx0C,
564 vdwparam+vdwioffset0+vdwjidx0D,
567 /* Calculate table index by multiplying r with table scale and truncate to integer */
568 rt = _mm_mul_ps(r00,vftabscale);
569 vfitab = _mm_cvttps_epi32(rt);
570 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
571 vfitab = _mm_slli_epi32(vfitab,2);
573 /* CUBIC SPLINE TABLE ELECTROSTATICS */
574 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
575 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
576 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
577 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
578 _MM_TRANSPOSE4_PS(Y,F,G,H);
579 Heps = _mm_mul_ps(vfeps,H);
580 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
581 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
582 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
584 /* LENNARD-JONES DISPERSION/REPULSION */
586 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
587 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
589 fscal = _mm_add_ps(felec,fvdw);
591 /* Calculate temporary vectorial force */
592 tx = _mm_mul_ps(fscal,dx00);
593 ty = _mm_mul_ps(fscal,dy00);
594 tz = _mm_mul_ps(fscal,dz00);
596 /* Update vectorial force */
597 fix0 = _mm_add_ps(fix0,tx);
598 fiy0 = _mm_add_ps(fiy0,ty);
599 fiz0 = _mm_add_ps(fiz0,tz);
601 fjptrA = f+j_coord_offsetA;
602 fjptrB = f+j_coord_offsetB;
603 fjptrC = f+j_coord_offsetC;
604 fjptrD = f+j_coord_offsetD;
605 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
607 /* Inner loop uses 47 flops */
613 /* Get j neighbor index, and coordinate index */
614 jnrlistA = jjnr[jidx];
615 jnrlistB = jjnr[jidx+1];
616 jnrlistC = jjnr[jidx+2];
617 jnrlistD = jjnr[jidx+3];
618 /* Sign of each element will be negative for non-real atoms.
619 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
620 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
622 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
623 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
624 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
625 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
626 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
627 j_coord_offsetA = DIM*jnrA;
628 j_coord_offsetB = DIM*jnrB;
629 j_coord_offsetC = DIM*jnrC;
630 j_coord_offsetD = DIM*jnrD;
632 /* load j atom coordinates */
633 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
634 x+j_coord_offsetC,x+j_coord_offsetD,
637 /* Calculate displacement vector */
638 dx00 = _mm_sub_ps(ix0,jx0);
639 dy00 = _mm_sub_ps(iy0,jy0);
640 dz00 = _mm_sub_ps(iz0,jz0);
642 /* Calculate squared distance and things based on it */
643 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
645 rinv00 = gmx_mm_invsqrt_ps(rsq00);
647 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
649 /* Load parameters for j particles */
650 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
651 charge+jnrC+0,charge+jnrD+0);
652 vdwjidx0A = 2*vdwtype[jnrA+0];
653 vdwjidx0B = 2*vdwtype[jnrB+0];
654 vdwjidx0C = 2*vdwtype[jnrC+0];
655 vdwjidx0D = 2*vdwtype[jnrD+0];
657 /**************************
658 * CALCULATE INTERACTIONS *
659 **************************/
661 r00 = _mm_mul_ps(rsq00,rinv00);
662 r00 = _mm_andnot_ps(dummy_mask,r00);
664 /* Compute parameters for interactions between i and j atoms */
665 qq00 = _mm_mul_ps(iq0,jq0);
666 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
667 vdwparam+vdwioffset0+vdwjidx0B,
668 vdwparam+vdwioffset0+vdwjidx0C,
669 vdwparam+vdwioffset0+vdwjidx0D,
672 /* Calculate table index by multiplying r with table scale and truncate to integer */
673 rt = _mm_mul_ps(r00,vftabscale);
674 vfitab = _mm_cvttps_epi32(rt);
675 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
676 vfitab = _mm_slli_epi32(vfitab,2);
678 /* CUBIC SPLINE TABLE ELECTROSTATICS */
679 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
680 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
681 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
682 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
683 _MM_TRANSPOSE4_PS(Y,F,G,H);
684 Heps = _mm_mul_ps(vfeps,H);
685 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
686 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
687 felec = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
689 /* LENNARD-JONES DISPERSION/REPULSION */
691 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
692 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
694 fscal = _mm_add_ps(felec,fvdw);
696 fscal = _mm_andnot_ps(dummy_mask,fscal);
698 /* Calculate temporary vectorial force */
699 tx = _mm_mul_ps(fscal,dx00);
700 ty = _mm_mul_ps(fscal,dy00);
701 tz = _mm_mul_ps(fscal,dz00);
703 /* Update vectorial force */
704 fix0 = _mm_add_ps(fix0,tx);
705 fiy0 = _mm_add_ps(fiy0,ty);
706 fiz0 = _mm_add_ps(fiz0,tz);
708 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
709 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
710 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
711 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
712 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
714 /* Inner loop uses 48 flops */
717 /* End of innermost loop */
719 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
720 f+i_coord_offset,fshift+i_shift_offset);
722 /* Increment number of inner iterations */
723 inneriter += j_index_end - j_index_start;
725 /* Outer loop uses 7 flops */
728 /* Increment number of outer iterations */
731 /* Update outer/inner flops */
733 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*48);