2 * Note: this file was generated by the Gromacs sse4_1_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_sse4_1_single.h"
34 #include "kernelutil_x86_sse4_1_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwCSTab_GeomP1P1_VF_sse4_1_single
38 * Electrostatics interaction: GeneralizedBorn
39 * VdW interaction: CubicSplineTable
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecGB_VdwCSTab_GeomP1P1_VF_sse4_1_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 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
78 __m128 minushalf = _mm_set1_ps(-0.5);
79 real *invsqrta,*dvda,*gbtab;
81 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
84 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
85 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
87 __m128i ifour = _mm_set1_epi32(4);
88 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
90 __m128 dummy_mask,cutoff_mask;
91 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
92 __m128 one = _mm_set1_ps(1.0);
93 __m128 two = _mm_set1_ps(2.0);
99 jindex = nlist->jindex;
101 shiftidx = nlist->shift;
103 shiftvec = fr->shift_vec[0];
104 fshift = fr->fshift[0];
105 facel = _mm_set1_ps(fr->epsfac);
106 charge = mdatoms->chargeA;
107 nvdwtype = fr->ntype;
109 vdwtype = mdatoms->typeA;
111 vftab = kernel_data->table_vdw->data;
112 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
114 invsqrta = fr->invsqrta;
116 gbtabscale = _mm_set1_ps(fr->gbtab.scale);
117 gbtab = fr->gbtab.data;
118 gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
120 /* Avoid stupid compiler warnings */
121 jnrA = jnrB = jnrC = jnrD = 0;
130 for(iidx=0;iidx<4*DIM;iidx++)
135 /* Start outer loop over neighborlists */
136 for(iidx=0; iidx<nri; iidx++)
138 /* Load shift vector for this list */
139 i_shift_offset = DIM*shiftidx[iidx];
141 /* Load limits for loop over neighbors */
142 j_index_start = jindex[iidx];
143 j_index_end = jindex[iidx+1];
145 /* Get outer coordinate index */
147 i_coord_offset = DIM*inr;
149 /* Load i particle coords and add shift vector */
150 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
152 fix0 = _mm_setzero_ps();
153 fiy0 = _mm_setzero_ps();
154 fiz0 = _mm_setzero_ps();
156 /* Load parameters for i particles */
157 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
158 isai0 = _mm_load1_ps(invsqrta+inr+0);
159 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
161 /* Reset potential sums */
162 velecsum = _mm_setzero_ps();
163 vgbsum = _mm_setzero_ps();
164 vvdwsum = _mm_setzero_ps();
165 dvdasum = _mm_setzero_ps();
167 /* Start inner kernel loop */
168 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
171 /* Get j neighbor index, and coordinate index */
176 j_coord_offsetA = DIM*jnrA;
177 j_coord_offsetB = DIM*jnrB;
178 j_coord_offsetC = DIM*jnrC;
179 j_coord_offsetD = DIM*jnrD;
181 /* load j atom coordinates */
182 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
183 x+j_coord_offsetC,x+j_coord_offsetD,
186 /* Calculate displacement vector */
187 dx00 = _mm_sub_ps(ix0,jx0);
188 dy00 = _mm_sub_ps(iy0,jy0);
189 dz00 = _mm_sub_ps(iz0,jz0);
191 /* Calculate squared distance and things based on it */
192 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
194 rinv00 = gmx_mm_invsqrt_ps(rsq00);
196 /* Load parameters for j particles */
197 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
198 charge+jnrC+0,charge+jnrD+0);
199 isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
200 invsqrta+jnrC+0,invsqrta+jnrD+0);
201 vdwjidx0A = 2*vdwtype[jnrA+0];
202 vdwjidx0B = 2*vdwtype[jnrB+0];
203 vdwjidx0C = 2*vdwtype[jnrC+0];
204 vdwjidx0D = 2*vdwtype[jnrD+0];
206 /**************************
207 * CALCULATE INTERACTIONS *
208 **************************/
210 r00 = _mm_mul_ps(rsq00,rinv00);
212 /* Compute parameters for interactions between i and j atoms */
213 qq00 = _mm_mul_ps(iq0,jq0);
214 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
215 vdwparam+vdwioffset0+vdwjidx0B,
216 vdwparam+vdwioffset0+vdwjidx0C,
217 vdwparam+vdwioffset0+vdwjidx0D,
220 /* Calculate table index by multiplying r with table scale and truncate to integer */
221 rt = _mm_mul_ps(r00,vftabscale);
222 vfitab = _mm_cvttps_epi32(rt);
223 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
224 vfitab = _mm_slli_epi32(vfitab,3);
226 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
227 isaprod = _mm_mul_ps(isai0,isaj0);
228 gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
229 gbscale = _mm_mul_ps(isaprod,gbtabscale);
231 /* Calculate generalized born table index - this is a separate table from the normal one,
232 * but we use the same procedure by multiplying r with scale and truncating to integer.
234 rt = _mm_mul_ps(r00,gbscale);
235 gbitab = _mm_cvttps_epi32(rt);
236 gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
237 gbitab = _mm_slli_epi32(gbitab,2);
238 Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
239 F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
240 G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
241 H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
242 _MM_TRANSPOSE4_PS(Y,F,G,H);
243 Heps = _mm_mul_ps(gbeps,H);
244 Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
245 VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
246 vgb = _mm_mul_ps(gbqqfactor,VV);
248 FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
249 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
250 dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
251 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
256 gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
257 velec = _mm_mul_ps(qq00,rinv00);
258 felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
260 /* CUBIC SPLINE TABLE DISPERSION */
261 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
262 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
263 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
264 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
265 _MM_TRANSPOSE4_PS(Y,F,G,H);
266 Heps = _mm_mul_ps(vfeps,H);
267 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
268 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
269 vvdw6 = _mm_mul_ps(c6_00,VV);
270 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
271 fvdw6 = _mm_mul_ps(c6_00,FF);
273 /* CUBIC SPLINE TABLE REPULSION */
274 vfitab = _mm_add_epi32(vfitab,ifour);
275 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
276 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
277 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
278 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
279 _MM_TRANSPOSE4_PS(Y,F,G,H);
280 Heps = _mm_mul_ps(vfeps,H);
281 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
282 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
283 vvdw12 = _mm_mul_ps(c12_00,VV);
284 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
285 fvdw12 = _mm_mul_ps(c12_00,FF);
286 vvdw = _mm_add_ps(vvdw12,vvdw6);
287 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
289 /* Update potential sum for this i atom from the interaction with this j atom. */
290 velecsum = _mm_add_ps(velecsum,velec);
291 vgbsum = _mm_add_ps(vgbsum,vgb);
292 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
294 fscal = _mm_add_ps(felec,fvdw);
296 /* Calculate temporary vectorial force */
297 tx = _mm_mul_ps(fscal,dx00);
298 ty = _mm_mul_ps(fscal,dy00);
299 tz = _mm_mul_ps(fscal,dz00);
301 /* Update vectorial force */
302 fix0 = _mm_add_ps(fix0,tx);
303 fiy0 = _mm_add_ps(fiy0,ty);
304 fiz0 = _mm_add_ps(fiz0,tz);
306 fjptrA = f+j_coord_offsetA;
307 fjptrB = f+j_coord_offsetB;
308 fjptrC = f+j_coord_offsetC;
309 fjptrD = f+j_coord_offsetD;
310 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
312 /* Inner loop uses 92 flops */
318 /* Get j neighbor index, and coordinate index */
319 jnrlistA = jjnr[jidx];
320 jnrlistB = jjnr[jidx+1];
321 jnrlistC = jjnr[jidx+2];
322 jnrlistD = jjnr[jidx+3];
323 /* Sign of each element will be negative for non-real atoms.
324 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
325 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
327 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
328 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
329 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
330 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
331 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
332 j_coord_offsetA = DIM*jnrA;
333 j_coord_offsetB = DIM*jnrB;
334 j_coord_offsetC = DIM*jnrC;
335 j_coord_offsetD = DIM*jnrD;
337 /* load j atom coordinates */
338 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
339 x+j_coord_offsetC,x+j_coord_offsetD,
342 /* Calculate displacement vector */
343 dx00 = _mm_sub_ps(ix0,jx0);
344 dy00 = _mm_sub_ps(iy0,jy0);
345 dz00 = _mm_sub_ps(iz0,jz0);
347 /* Calculate squared distance and things based on it */
348 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
350 rinv00 = gmx_mm_invsqrt_ps(rsq00);
352 /* Load parameters for j particles */
353 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
354 charge+jnrC+0,charge+jnrD+0);
355 isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
356 invsqrta+jnrC+0,invsqrta+jnrD+0);
357 vdwjidx0A = 2*vdwtype[jnrA+0];
358 vdwjidx0B = 2*vdwtype[jnrB+0];
359 vdwjidx0C = 2*vdwtype[jnrC+0];
360 vdwjidx0D = 2*vdwtype[jnrD+0];
362 /**************************
363 * CALCULATE INTERACTIONS *
364 **************************/
366 r00 = _mm_mul_ps(rsq00,rinv00);
367 r00 = _mm_andnot_ps(dummy_mask,r00);
369 /* Compute parameters for interactions between i and j atoms */
370 qq00 = _mm_mul_ps(iq0,jq0);
371 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
372 vdwparam+vdwioffset0+vdwjidx0B,
373 vdwparam+vdwioffset0+vdwjidx0C,
374 vdwparam+vdwioffset0+vdwjidx0D,
377 /* Calculate table index by multiplying r with table scale and truncate to integer */
378 rt = _mm_mul_ps(r00,vftabscale);
379 vfitab = _mm_cvttps_epi32(rt);
380 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
381 vfitab = _mm_slli_epi32(vfitab,3);
383 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
384 isaprod = _mm_mul_ps(isai0,isaj0);
385 gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
386 gbscale = _mm_mul_ps(isaprod,gbtabscale);
388 /* Calculate generalized born table index - this is a separate table from the normal one,
389 * but we use the same procedure by multiplying r with scale and truncating to integer.
391 rt = _mm_mul_ps(r00,gbscale);
392 gbitab = _mm_cvttps_epi32(rt);
393 gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
394 gbitab = _mm_slli_epi32(gbitab,2);
395 Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
396 F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
397 G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
398 H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
399 _MM_TRANSPOSE4_PS(Y,F,G,H);
400 Heps = _mm_mul_ps(gbeps,H);
401 Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
402 VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
403 vgb = _mm_mul_ps(gbqqfactor,VV);
405 FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
406 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
407 dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
408 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
409 /* The pointers to scratch make sure that this code with compilers that take gmx_restrict seriously (e.g. icc 13) really can't screw things up. */
410 fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch;
411 fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch;
412 fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch;
413 fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch;
414 gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
415 velec = _mm_mul_ps(qq00,rinv00);
416 felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
418 /* CUBIC SPLINE TABLE DISPERSION */
419 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
420 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
421 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
422 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
423 _MM_TRANSPOSE4_PS(Y,F,G,H);
424 Heps = _mm_mul_ps(vfeps,H);
425 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
426 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
427 vvdw6 = _mm_mul_ps(c6_00,VV);
428 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
429 fvdw6 = _mm_mul_ps(c6_00,FF);
431 /* CUBIC SPLINE TABLE REPULSION */
432 vfitab = _mm_add_epi32(vfitab,ifour);
433 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
434 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
435 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
436 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
437 _MM_TRANSPOSE4_PS(Y,F,G,H);
438 Heps = _mm_mul_ps(vfeps,H);
439 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
440 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
441 vvdw12 = _mm_mul_ps(c12_00,VV);
442 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
443 fvdw12 = _mm_mul_ps(c12_00,FF);
444 vvdw = _mm_add_ps(vvdw12,vvdw6);
445 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
447 /* Update potential sum for this i atom from the interaction with this j atom. */
448 velec = _mm_andnot_ps(dummy_mask,velec);
449 velecsum = _mm_add_ps(velecsum,velec);
450 vgb = _mm_andnot_ps(dummy_mask,vgb);
451 vgbsum = _mm_add_ps(vgbsum,vgb);
452 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
453 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
455 fscal = _mm_add_ps(felec,fvdw);
457 fscal = _mm_andnot_ps(dummy_mask,fscal);
459 /* Calculate temporary vectorial force */
460 tx = _mm_mul_ps(fscal,dx00);
461 ty = _mm_mul_ps(fscal,dy00);
462 tz = _mm_mul_ps(fscal,dz00);
464 /* Update vectorial force */
465 fix0 = _mm_add_ps(fix0,tx);
466 fiy0 = _mm_add_ps(fiy0,ty);
467 fiz0 = _mm_add_ps(fiz0,tz);
469 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
470 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
471 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
472 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
473 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
475 /* Inner loop uses 93 flops */
478 /* End of innermost loop */
480 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
481 f+i_coord_offset,fshift+i_shift_offset);
484 /* Update potential energies */
485 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
486 gmx_mm_update_1pot_ps(vgbsum,kernel_data->energygrp_polarization+ggid);
487 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
488 dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0));
489 gmx_mm_update_1pot_ps(dvdasum,dvda+inr);
491 /* Increment number of inner iterations */
492 inneriter += j_index_end - j_index_start;
494 /* Outer loop uses 10 flops */
497 /* Increment number of outer iterations */
500 /* Update outer/inner flops */
502 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*93);
505 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_sse4_1_single
506 * Electrostatics interaction: GeneralizedBorn
507 * VdW interaction: CubicSplineTable
508 * Geometry: Particle-Particle
509 * Calculate force/pot: Force
512 nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_sse4_1_single
513 (t_nblist * gmx_restrict nlist,
514 rvec * gmx_restrict xx,
515 rvec * gmx_restrict ff,
516 t_forcerec * gmx_restrict fr,
517 t_mdatoms * gmx_restrict mdatoms,
518 nb_kernel_data_t * gmx_restrict kernel_data,
519 t_nrnb * gmx_restrict nrnb)
521 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
522 * just 0 for non-waters.
523 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
524 * jnr indices corresponding to data put in the four positions in the SIMD register.
526 int i_shift_offset,i_coord_offset,outeriter,inneriter;
527 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
528 int jnrA,jnrB,jnrC,jnrD;
529 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
530 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
531 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
533 real *shiftvec,*fshift,*x,*f;
534 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
536 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
538 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
539 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
540 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
541 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
542 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
545 __m128 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
546 __m128 minushalf = _mm_set1_ps(-0.5);
547 real *invsqrta,*dvda,*gbtab;
549 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
552 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
553 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
555 __m128i ifour = _mm_set1_epi32(4);
556 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
558 __m128 dummy_mask,cutoff_mask;
559 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
560 __m128 one = _mm_set1_ps(1.0);
561 __m128 two = _mm_set1_ps(2.0);
567 jindex = nlist->jindex;
569 shiftidx = nlist->shift;
571 shiftvec = fr->shift_vec[0];
572 fshift = fr->fshift[0];
573 facel = _mm_set1_ps(fr->epsfac);
574 charge = mdatoms->chargeA;
575 nvdwtype = fr->ntype;
577 vdwtype = mdatoms->typeA;
579 vftab = kernel_data->table_vdw->data;
580 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
582 invsqrta = fr->invsqrta;
584 gbtabscale = _mm_set1_ps(fr->gbtab.scale);
585 gbtab = fr->gbtab.data;
586 gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
588 /* Avoid stupid compiler warnings */
589 jnrA = jnrB = jnrC = jnrD = 0;
598 for(iidx=0;iidx<4*DIM;iidx++)
603 /* Start outer loop over neighborlists */
604 for(iidx=0; iidx<nri; iidx++)
606 /* Load shift vector for this list */
607 i_shift_offset = DIM*shiftidx[iidx];
609 /* Load limits for loop over neighbors */
610 j_index_start = jindex[iidx];
611 j_index_end = jindex[iidx+1];
613 /* Get outer coordinate index */
615 i_coord_offset = DIM*inr;
617 /* Load i particle coords and add shift vector */
618 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
620 fix0 = _mm_setzero_ps();
621 fiy0 = _mm_setzero_ps();
622 fiz0 = _mm_setzero_ps();
624 /* Load parameters for i particles */
625 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
626 isai0 = _mm_load1_ps(invsqrta+inr+0);
627 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
629 dvdasum = _mm_setzero_ps();
631 /* Start inner kernel loop */
632 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
635 /* Get j neighbor index, and coordinate index */
640 j_coord_offsetA = DIM*jnrA;
641 j_coord_offsetB = DIM*jnrB;
642 j_coord_offsetC = DIM*jnrC;
643 j_coord_offsetD = DIM*jnrD;
645 /* load j atom coordinates */
646 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
647 x+j_coord_offsetC,x+j_coord_offsetD,
650 /* Calculate displacement vector */
651 dx00 = _mm_sub_ps(ix0,jx0);
652 dy00 = _mm_sub_ps(iy0,jy0);
653 dz00 = _mm_sub_ps(iz0,jz0);
655 /* Calculate squared distance and things based on it */
656 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
658 rinv00 = gmx_mm_invsqrt_ps(rsq00);
660 /* Load parameters for j particles */
661 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
662 charge+jnrC+0,charge+jnrD+0);
663 isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
664 invsqrta+jnrC+0,invsqrta+jnrD+0);
665 vdwjidx0A = 2*vdwtype[jnrA+0];
666 vdwjidx0B = 2*vdwtype[jnrB+0];
667 vdwjidx0C = 2*vdwtype[jnrC+0];
668 vdwjidx0D = 2*vdwtype[jnrD+0];
670 /**************************
671 * CALCULATE INTERACTIONS *
672 **************************/
674 r00 = _mm_mul_ps(rsq00,rinv00);
676 /* Compute parameters for interactions between i and j atoms */
677 qq00 = _mm_mul_ps(iq0,jq0);
678 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
679 vdwparam+vdwioffset0+vdwjidx0B,
680 vdwparam+vdwioffset0+vdwjidx0C,
681 vdwparam+vdwioffset0+vdwjidx0D,
684 /* Calculate table index by multiplying r with table scale and truncate to integer */
685 rt = _mm_mul_ps(r00,vftabscale);
686 vfitab = _mm_cvttps_epi32(rt);
687 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
688 vfitab = _mm_slli_epi32(vfitab,3);
690 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
691 isaprod = _mm_mul_ps(isai0,isaj0);
692 gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
693 gbscale = _mm_mul_ps(isaprod,gbtabscale);
695 /* Calculate generalized born table index - this is a separate table from the normal one,
696 * but we use the same procedure by multiplying r with scale and truncating to integer.
698 rt = _mm_mul_ps(r00,gbscale);
699 gbitab = _mm_cvttps_epi32(rt);
700 gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
701 gbitab = _mm_slli_epi32(gbitab,2);
702 Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
703 F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
704 G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
705 H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
706 _MM_TRANSPOSE4_PS(Y,F,G,H);
707 Heps = _mm_mul_ps(gbeps,H);
708 Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
709 VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
710 vgb = _mm_mul_ps(gbqqfactor,VV);
712 FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
713 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
714 dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
715 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
720 gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
721 velec = _mm_mul_ps(qq00,rinv00);
722 felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
724 /* CUBIC SPLINE TABLE DISPERSION */
725 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
726 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
727 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
728 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
729 _MM_TRANSPOSE4_PS(Y,F,G,H);
730 Heps = _mm_mul_ps(vfeps,H);
731 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
732 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
733 fvdw6 = _mm_mul_ps(c6_00,FF);
735 /* CUBIC SPLINE TABLE REPULSION */
736 vfitab = _mm_add_epi32(vfitab,ifour);
737 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
738 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
739 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
740 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
741 _MM_TRANSPOSE4_PS(Y,F,G,H);
742 Heps = _mm_mul_ps(vfeps,H);
743 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
744 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
745 fvdw12 = _mm_mul_ps(c12_00,FF);
746 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
748 fscal = _mm_add_ps(felec,fvdw);
750 /* Calculate temporary vectorial force */
751 tx = _mm_mul_ps(fscal,dx00);
752 ty = _mm_mul_ps(fscal,dy00);
753 tz = _mm_mul_ps(fscal,dz00);
755 /* Update vectorial force */
756 fix0 = _mm_add_ps(fix0,tx);
757 fiy0 = _mm_add_ps(fiy0,ty);
758 fiz0 = _mm_add_ps(fiz0,tz);
760 fjptrA = f+j_coord_offsetA;
761 fjptrB = f+j_coord_offsetB;
762 fjptrC = f+j_coord_offsetC;
763 fjptrD = f+j_coord_offsetD;
764 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
766 /* Inner loop uses 82 flops */
772 /* Get j neighbor index, and coordinate index */
773 jnrlistA = jjnr[jidx];
774 jnrlistB = jjnr[jidx+1];
775 jnrlistC = jjnr[jidx+2];
776 jnrlistD = jjnr[jidx+3];
777 /* Sign of each element will be negative for non-real atoms.
778 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
779 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
781 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
782 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
783 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
784 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
785 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
786 j_coord_offsetA = DIM*jnrA;
787 j_coord_offsetB = DIM*jnrB;
788 j_coord_offsetC = DIM*jnrC;
789 j_coord_offsetD = DIM*jnrD;
791 /* load j atom coordinates */
792 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
793 x+j_coord_offsetC,x+j_coord_offsetD,
796 /* Calculate displacement vector */
797 dx00 = _mm_sub_ps(ix0,jx0);
798 dy00 = _mm_sub_ps(iy0,jy0);
799 dz00 = _mm_sub_ps(iz0,jz0);
801 /* Calculate squared distance and things based on it */
802 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
804 rinv00 = gmx_mm_invsqrt_ps(rsq00);
806 /* Load parameters for j particles */
807 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
808 charge+jnrC+0,charge+jnrD+0);
809 isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
810 invsqrta+jnrC+0,invsqrta+jnrD+0);
811 vdwjidx0A = 2*vdwtype[jnrA+0];
812 vdwjidx0B = 2*vdwtype[jnrB+0];
813 vdwjidx0C = 2*vdwtype[jnrC+0];
814 vdwjidx0D = 2*vdwtype[jnrD+0];
816 /**************************
817 * CALCULATE INTERACTIONS *
818 **************************/
820 r00 = _mm_mul_ps(rsq00,rinv00);
821 r00 = _mm_andnot_ps(dummy_mask,r00);
823 /* Compute parameters for interactions between i and j atoms */
824 qq00 = _mm_mul_ps(iq0,jq0);
825 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
826 vdwparam+vdwioffset0+vdwjidx0B,
827 vdwparam+vdwioffset0+vdwjidx0C,
828 vdwparam+vdwioffset0+vdwjidx0D,
831 /* Calculate table index by multiplying r with table scale and truncate to integer */
832 rt = _mm_mul_ps(r00,vftabscale);
833 vfitab = _mm_cvttps_epi32(rt);
834 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
835 vfitab = _mm_slli_epi32(vfitab,3);
837 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
838 isaprod = _mm_mul_ps(isai0,isaj0);
839 gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
840 gbscale = _mm_mul_ps(isaprod,gbtabscale);
842 /* Calculate generalized born table index - this is a separate table from the normal one,
843 * but we use the same procedure by multiplying r with scale and truncating to integer.
845 rt = _mm_mul_ps(r00,gbscale);
846 gbitab = _mm_cvttps_epi32(rt);
847 gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
848 gbitab = _mm_slli_epi32(gbitab,2);
849 Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
850 F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
851 G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
852 H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
853 _MM_TRANSPOSE4_PS(Y,F,G,H);
854 Heps = _mm_mul_ps(gbeps,H);
855 Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
856 VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
857 vgb = _mm_mul_ps(gbqqfactor,VV);
859 FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
860 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
861 dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
862 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
863 /* The pointers to scratch make sure that this code with compilers that take gmx_restrict seriously (e.g. icc 13) really can't screw things up. */
864 fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch;
865 fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch;
866 fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch;
867 fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch;
868 gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
869 velec = _mm_mul_ps(qq00,rinv00);
870 felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
872 /* CUBIC SPLINE TABLE DISPERSION */
873 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
874 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
875 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
876 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
877 _MM_TRANSPOSE4_PS(Y,F,G,H);
878 Heps = _mm_mul_ps(vfeps,H);
879 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
880 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
881 fvdw6 = _mm_mul_ps(c6_00,FF);
883 /* CUBIC SPLINE TABLE REPULSION */
884 vfitab = _mm_add_epi32(vfitab,ifour);
885 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
886 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
887 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
888 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
889 _MM_TRANSPOSE4_PS(Y,F,G,H);
890 Heps = _mm_mul_ps(vfeps,H);
891 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
892 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
893 fvdw12 = _mm_mul_ps(c12_00,FF);
894 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
896 fscal = _mm_add_ps(felec,fvdw);
898 fscal = _mm_andnot_ps(dummy_mask,fscal);
900 /* Calculate temporary vectorial force */
901 tx = _mm_mul_ps(fscal,dx00);
902 ty = _mm_mul_ps(fscal,dy00);
903 tz = _mm_mul_ps(fscal,dz00);
905 /* Update vectorial force */
906 fix0 = _mm_add_ps(fix0,tx);
907 fiy0 = _mm_add_ps(fiy0,ty);
908 fiz0 = _mm_add_ps(fiz0,tz);
910 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
911 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
912 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
913 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
914 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
916 /* Inner loop uses 83 flops */
919 /* End of innermost loop */
921 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
922 f+i_coord_offset,fshift+i_shift_offset);
924 dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0));
925 gmx_mm_update_1pot_ps(dvdasum,dvda+inr);
927 /* Increment number of inner iterations */
928 inneriter += j_index_end - j_index_start;
930 /* Outer loop uses 7 flops */
933 /* Increment number of outer iterations */
936 /* Update outer/inner flops */
938 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*83);