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_ElecGB_VdwCSTab_GeomP1P1_VF_sse2_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_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 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_cvtepi32_ps(vfitab));
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_cvtepi32_ps(gbitab));
237 gbitab = _mm_slli_epi32(gbitab,2);
239 Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
240 F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
241 G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
242 H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
243 _MM_TRANSPOSE4_PS(Y,F,G,H);
244 Heps = _mm_mul_ps(gbeps,H);
245 Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
246 VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
247 vgb = _mm_mul_ps(gbqqfactor,VV);
249 FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
250 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
251 dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
252 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
257 gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
258 velec = _mm_mul_ps(qq00,rinv00);
259 felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
261 /* CUBIC SPLINE TABLE DISPERSION */
262 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
263 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
264 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
265 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
266 _MM_TRANSPOSE4_PS(Y,F,G,H);
267 Heps = _mm_mul_ps(vfeps,H);
268 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
269 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
270 vvdw6 = _mm_mul_ps(c6_00,VV);
271 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
272 fvdw6 = _mm_mul_ps(c6_00,FF);
274 /* CUBIC SPLINE TABLE REPULSION */
275 vfitab = _mm_add_epi32(vfitab,ifour);
276 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
277 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
278 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
279 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
280 _MM_TRANSPOSE4_PS(Y,F,G,H);
281 Heps = _mm_mul_ps(vfeps,H);
282 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
283 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
284 vvdw12 = _mm_mul_ps(c12_00,VV);
285 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
286 fvdw12 = _mm_mul_ps(c12_00,FF);
287 vvdw = _mm_add_ps(vvdw12,vvdw6);
288 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
290 /* Update potential sum for this i atom from the interaction with this j atom. */
291 velecsum = _mm_add_ps(velecsum,velec);
292 vgbsum = _mm_add_ps(vgbsum,vgb);
293 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
295 fscal = _mm_add_ps(felec,fvdw);
297 /* Calculate temporary vectorial force */
298 tx = _mm_mul_ps(fscal,dx00);
299 ty = _mm_mul_ps(fscal,dy00);
300 tz = _mm_mul_ps(fscal,dz00);
302 /* Update vectorial force */
303 fix0 = _mm_add_ps(fix0,tx);
304 fiy0 = _mm_add_ps(fiy0,ty);
305 fiz0 = _mm_add_ps(fiz0,tz);
307 fjptrA = f+j_coord_offsetA;
308 fjptrB = f+j_coord_offsetB;
309 fjptrC = f+j_coord_offsetC;
310 fjptrD = f+j_coord_offsetD;
311 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
313 /* Inner loop uses 92 flops */
319 /* Get j neighbor index, and coordinate index */
320 jnrlistA = jjnr[jidx];
321 jnrlistB = jjnr[jidx+1];
322 jnrlistC = jjnr[jidx+2];
323 jnrlistD = jjnr[jidx+3];
324 /* Sign of each element will be negative for non-real atoms.
325 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
326 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
328 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
329 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
330 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
331 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
332 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
333 j_coord_offsetA = DIM*jnrA;
334 j_coord_offsetB = DIM*jnrB;
335 j_coord_offsetC = DIM*jnrC;
336 j_coord_offsetD = DIM*jnrD;
338 /* load j atom coordinates */
339 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
340 x+j_coord_offsetC,x+j_coord_offsetD,
343 /* Calculate displacement vector */
344 dx00 = _mm_sub_ps(ix0,jx0);
345 dy00 = _mm_sub_ps(iy0,jy0);
346 dz00 = _mm_sub_ps(iz0,jz0);
348 /* Calculate squared distance and things based on it */
349 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
351 rinv00 = gmx_mm_invsqrt_ps(rsq00);
353 /* Load parameters for j particles */
354 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
355 charge+jnrC+0,charge+jnrD+0);
356 isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
357 invsqrta+jnrC+0,invsqrta+jnrD+0);
358 vdwjidx0A = 2*vdwtype[jnrA+0];
359 vdwjidx0B = 2*vdwtype[jnrB+0];
360 vdwjidx0C = 2*vdwtype[jnrC+0];
361 vdwjidx0D = 2*vdwtype[jnrD+0];
363 /**************************
364 * CALCULATE INTERACTIONS *
365 **************************/
367 r00 = _mm_mul_ps(rsq00,rinv00);
368 r00 = _mm_andnot_ps(dummy_mask,r00);
370 /* Compute parameters for interactions between i and j atoms */
371 qq00 = _mm_mul_ps(iq0,jq0);
372 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
373 vdwparam+vdwioffset0+vdwjidx0B,
374 vdwparam+vdwioffset0+vdwjidx0C,
375 vdwparam+vdwioffset0+vdwjidx0D,
378 /* Calculate table index by multiplying r with table scale and truncate to integer */
379 rt = _mm_mul_ps(r00,vftabscale);
380 vfitab = _mm_cvttps_epi32(rt);
381 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
382 vfitab = _mm_slli_epi32(vfitab,3);
384 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
385 isaprod = _mm_mul_ps(isai0,isaj0);
386 gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
387 gbscale = _mm_mul_ps(isaprod,gbtabscale);
389 /* Calculate generalized born table index - this is a separate table from the normal one,
390 * but we use the same procedure by multiplying r with scale and truncating to integer.
392 rt = _mm_mul_ps(r00,gbscale);
393 gbitab = _mm_cvttps_epi32(rt);
394 gbeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(gbitab));
395 gbitab = _mm_slli_epi32(gbitab,2);
397 Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
398 F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
399 G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
400 H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
401 _MM_TRANSPOSE4_PS(Y,F,G,H);
402 Heps = _mm_mul_ps(gbeps,H);
403 Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
404 VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
405 vgb = _mm_mul_ps(gbqqfactor,VV);
407 FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
408 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
409 dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
410 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
411 /* 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. */
412 fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch;
413 fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch;
414 fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch;
415 fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch;
416 gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
417 velec = _mm_mul_ps(qq00,rinv00);
418 felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
420 /* CUBIC SPLINE TABLE DISPERSION */
421 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
422 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
423 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
424 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
425 _MM_TRANSPOSE4_PS(Y,F,G,H);
426 Heps = _mm_mul_ps(vfeps,H);
427 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
428 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
429 vvdw6 = _mm_mul_ps(c6_00,VV);
430 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
431 fvdw6 = _mm_mul_ps(c6_00,FF);
433 /* CUBIC SPLINE TABLE REPULSION */
434 vfitab = _mm_add_epi32(vfitab,ifour);
435 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
436 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
437 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
438 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
439 _MM_TRANSPOSE4_PS(Y,F,G,H);
440 Heps = _mm_mul_ps(vfeps,H);
441 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
442 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
443 vvdw12 = _mm_mul_ps(c12_00,VV);
444 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
445 fvdw12 = _mm_mul_ps(c12_00,FF);
446 vvdw = _mm_add_ps(vvdw12,vvdw6);
447 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
449 /* Update potential sum for this i atom from the interaction with this j atom. */
450 velec = _mm_andnot_ps(dummy_mask,velec);
451 velecsum = _mm_add_ps(velecsum,velec);
452 vgb = _mm_andnot_ps(dummy_mask,vgb);
453 vgbsum = _mm_add_ps(vgbsum,vgb);
454 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
455 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
457 fscal = _mm_add_ps(felec,fvdw);
459 fscal = _mm_andnot_ps(dummy_mask,fscal);
461 /* Calculate temporary vectorial force */
462 tx = _mm_mul_ps(fscal,dx00);
463 ty = _mm_mul_ps(fscal,dy00);
464 tz = _mm_mul_ps(fscal,dz00);
466 /* Update vectorial force */
467 fix0 = _mm_add_ps(fix0,tx);
468 fiy0 = _mm_add_ps(fiy0,ty);
469 fiz0 = _mm_add_ps(fiz0,tz);
471 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
472 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
473 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
474 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
475 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
477 /* Inner loop uses 93 flops */
480 /* End of innermost loop */
482 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
483 f+i_coord_offset,fshift+i_shift_offset);
486 /* Update potential energies */
487 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
488 gmx_mm_update_1pot_ps(vgbsum,kernel_data->energygrp_polarization+ggid);
489 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
490 dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0));
491 gmx_mm_update_1pot_ps(dvdasum,dvda+inr);
493 /* Increment number of inner iterations */
494 inneriter += j_index_end - j_index_start;
496 /* Outer loop uses 10 flops */
499 /* Increment number of outer iterations */
502 /* Update outer/inner flops */
504 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*93);
507 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_sse2_single
508 * Electrostatics interaction: GeneralizedBorn
509 * VdW interaction: CubicSplineTable
510 * Geometry: Particle-Particle
511 * Calculate force/pot: Force
514 nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_sse2_single
515 (t_nblist * gmx_restrict nlist,
516 rvec * gmx_restrict xx,
517 rvec * gmx_restrict ff,
518 t_forcerec * gmx_restrict fr,
519 t_mdatoms * gmx_restrict mdatoms,
520 nb_kernel_data_t * gmx_restrict kernel_data,
521 t_nrnb * gmx_restrict nrnb)
523 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
524 * just 0 for non-waters.
525 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
526 * jnr indices corresponding to data put in the four positions in the SIMD register.
528 int i_shift_offset,i_coord_offset,outeriter,inneriter;
529 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
530 int jnrA,jnrB,jnrC,jnrD;
531 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
532 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
533 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
535 real *shiftvec,*fshift,*x,*f;
536 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
538 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
540 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
541 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
542 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
543 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
544 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
547 __m128 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
548 __m128 minushalf = _mm_set1_ps(-0.5);
549 real *invsqrta,*dvda,*gbtab;
551 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
554 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
555 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
557 __m128i ifour = _mm_set1_epi32(4);
558 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
560 __m128 dummy_mask,cutoff_mask;
561 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
562 __m128 one = _mm_set1_ps(1.0);
563 __m128 two = _mm_set1_ps(2.0);
569 jindex = nlist->jindex;
571 shiftidx = nlist->shift;
573 shiftvec = fr->shift_vec[0];
574 fshift = fr->fshift[0];
575 facel = _mm_set1_ps(fr->epsfac);
576 charge = mdatoms->chargeA;
577 nvdwtype = fr->ntype;
579 vdwtype = mdatoms->typeA;
581 vftab = kernel_data->table_vdw->data;
582 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
584 invsqrta = fr->invsqrta;
586 gbtabscale = _mm_set1_ps(fr->gbtab.scale);
587 gbtab = fr->gbtab.data;
588 gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
590 /* Avoid stupid compiler warnings */
591 jnrA = jnrB = jnrC = jnrD = 0;
600 for(iidx=0;iidx<4*DIM;iidx++)
605 /* Start outer loop over neighborlists */
606 for(iidx=0; iidx<nri; iidx++)
608 /* Load shift vector for this list */
609 i_shift_offset = DIM*shiftidx[iidx];
611 /* Load limits for loop over neighbors */
612 j_index_start = jindex[iidx];
613 j_index_end = jindex[iidx+1];
615 /* Get outer coordinate index */
617 i_coord_offset = DIM*inr;
619 /* Load i particle coords and add shift vector */
620 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
622 fix0 = _mm_setzero_ps();
623 fiy0 = _mm_setzero_ps();
624 fiz0 = _mm_setzero_ps();
626 /* Load parameters for i particles */
627 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
628 isai0 = _mm_load1_ps(invsqrta+inr+0);
629 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
631 dvdasum = _mm_setzero_ps();
633 /* Start inner kernel loop */
634 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
637 /* Get j neighbor index, and coordinate index */
642 j_coord_offsetA = DIM*jnrA;
643 j_coord_offsetB = DIM*jnrB;
644 j_coord_offsetC = DIM*jnrC;
645 j_coord_offsetD = DIM*jnrD;
647 /* load j atom coordinates */
648 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
649 x+j_coord_offsetC,x+j_coord_offsetD,
652 /* Calculate displacement vector */
653 dx00 = _mm_sub_ps(ix0,jx0);
654 dy00 = _mm_sub_ps(iy0,jy0);
655 dz00 = _mm_sub_ps(iz0,jz0);
657 /* Calculate squared distance and things based on it */
658 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
660 rinv00 = gmx_mm_invsqrt_ps(rsq00);
662 /* Load parameters for j particles */
663 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
664 charge+jnrC+0,charge+jnrD+0);
665 isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
666 invsqrta+jnrC+0,invsqrta+jnrD+0);
667 vdwjidx0A = 2*vdwtype[jnrA+0];
668 vdwjidx0B = 2*vdwtype[jnrB+0];
669 vdwjidx0C = 2*vdwtype[jnrC+0];
670 vdwjidx0D = 2*vdwtype[jnrD+0];
672 /**************************
673 * CALCULATE INTERACTIONS *
674 **************************/
676 r00 = _mm_mul_ps(rsq00,rinv00);
678 /* Compute parameters for interactions between i and j atoms */
679 qq00 = _mm_mul_ps(iq0,jq0);
680 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
681 vdwparam+vdwioffset0+vdwjidx0B,
682 vdwparam+vdwioffset0+vdwjidx0C,
683 vdwparam+vdwioffset0+vdwjidx0D,
686 /* Calculate table index by multiplying r with table scale and truncate to integer */
687 rt = _mm_mul_ps(r00,vftabscale);
688 vfitab = _mm_cvttps_epi32(rt);
689 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
690 vfitab = _mm_slli_epi32(vfitab,3);
692 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
693 isaprod = _mm_mul_ps(isai0,isaj0);
694 gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
695 gbscale = _mm_mul_ps(isaprod,gbtabscale);
697 /* Calculate generalized born table index - this is a separate table from the normal one,
698 * but we use the same procedure by multiplying r with scale and truncating to integer.
700 rt = _mm_mul_ps(r00,gbscale);
701 gbitab = _mm_cvttps_epi32(rt);
702 gbeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(gbitab));
703 gbitab = _mm_slli_epi32(gbitab,2);
705 Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
706 F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
707 G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
708 H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
709 _MM_TRANSPOSE4_PS(Y,F,G,H);
710 Heps = _mm_mul_ps(gbeps,H);
711 Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
712 VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
713 vgb = _mm_mul_ps(gbqqfactor,VV);
715 FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
716 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
717 dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
718 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
723 gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
724 velec = _mm_mul_ps(qq00,rinv00);
725 felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
727 /* CUBIC SPLINE TABLE DISPERSION */
728 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
729 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
730 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
731 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
732 _MM_TRANSPOSE4_PS(Y,F,G,H);
733 Heps = _mm_mul_ps(vfeps,H);
734 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
735 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
736 fvdw6 = _mm_mul_ps(c6_00,FF);
738 /* CUBIC SPLINE TABLE REPULSION */
739 vfitab = _mm_add_epi32(vfitab,ifour);
740 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
741 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
742 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
743 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
744 _MM_TRANSPOSE4_PS(Y,F,G,H);
745 Heps = _mm_mul_ps(vfeps,H);
746 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
747 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
748 fvdw12 = _mm_mul_ps(c12_00,FF);
749 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
751 fscal = _mm_add_ps(felec,fvdw);
753 /* Calculate temporary vectorial force */
754 tx = _mm_mul_ps(fscal,dx00);
755 ty = _mm_mul_ps(fscal,dy00);
756 tz = _mm_mul_ps(fscal,dz00);
758 /* Update vectorial force */
759 fix0 = _mm_add_ps(fix0,tx);
760 fiy0 = _mm_add_ps(fiy0,ty);
761 fiz0 = _mm_add_ps(fiz0,tz);
763 fjptrA = f+j_coord_offsetA;
764 fjptrB = f+j_coord_offsetB;
765 fjptrC = f+j_coord_offsetC;
766 fjptrD = f+j_coord_offsetD;
767 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
769 /* Inner loop uses 82 flops */
775 /* Get j neighbor index, and coordinate index */
776 jnrlistA = jjnr[jidx];
777 jnrlistB = jjnr[jidx+1];
778 jnrlistC = jjnr[jidx+2];
779 jnrlistD = jjnr[jidx+3];
780 /* Sign of each element will be negative for non-real atoms.
781 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
782 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
784 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
785 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
786 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
787 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
788 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
789 j_coord_offsetA = DIM*jnrA;
790 j_coord_offsetB = DIM*jnrB;
791 j_coord_offsetC = DIM*jnrC;
792 j_coord_offsetD = DIM*jnrD;
794 /* load j atom coordinates */
795 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
796 x+j_coord_offsetC,x+j_coord_offsetD,
799 /* Calculate displacement vector */
800 dx00 = _mm_sub_ps(ix0,jx0);
801 dy00 = _mm_sub_ps(iy0,jy0);
802 dz00 = _mm_sub_ps(iz0,jz0);
804 /* Calculate squared distance and things based on it */
805 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
807 rinv00 = gmx_mm_invsqrt_ps(rsq00);
809 /* Load parameters for j particles */
810 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
811 charge+jnrC+0,charge+jnrD+0);
812 isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
813 invsqrta+jnrC+0,invsqrta+jnrD+0);
814 vdwjidx0A = 2*vdwtype[jnrA+0];
815 vdwjidx0B = 2*vdwtype[jnrB+0];
816 vdwjidx0C = 2*vdwtype[jnrC+0];
817 vdwjidx0D = 2*vdwtype[jnrD+0];
819 /**************************
820 * CALCULATE INTERACTIONS *
821 **************************/
823 r00 = _mm_mul_ps(rsq00,rinv00);
824 r00 = _mm_andnot_ps(dummy_mask,r00);
826 /* Compute parameters for interactions between i and j atoms */
827 qq00 = _mm_mul_ps(iq0,jq0);
828 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
829 vdwparam+vdwioffset0+vdwjidx0B,
830 vdwparam+vdwioffset0+vdwjidx0C,
831 vdwparam+vdwioffset0+vdwjidx0D,
834 /* Calculate table index by multiplying r with table scale and truncate to integer */
835 rt = _mm_mul_ps(r00,vftabscale);
836 vfitab = _mm_cvttps_epi32(rt);
837 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
838 vfitab = _mm_slli_epi32(vfitab,3);
840 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
841 isaprod = _mm_mul_ps(isai0,isaj0);
842 gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
843 gbscale = _mm_mul_ps(isaprod,gbtabscale);
845 /* Calculate generalized born table index - this is a separate table from the normal one,
846 * but we use the same procedure by multiplying r with scale and truncating to integer.
848 rt = _mm_mul_ps(r00,gbscale);
849 gbitab = _mm_cvttps_epi32(rt);
850 gbeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(gbitab));
851 gbitab = _mm_slli_epi32(gbitab,2);
853 Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
854 F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
855 G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
856 H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
857 _MM_TRANSPOSE4_PS(Y,F,G,H);
858 Heps = _mm_mul_ps(gbeps,H);
859 Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
860 VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
861 vgb = _mm_mul_ps(gbqqfactor,VV);
863 FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
864 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
865 dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
866 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
867 /* 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. */
868 fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch;
869 fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch;
870 fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch;
871 fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch;
872 gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
873 velec = _mm_mul_ps(qq00,rinv00);
874 felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
876 /* CUBIC SPLINE TABLE DISPERSION */
877 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
878 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
879 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
880 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
881 _MM_TRANSPOSE4_PS(Y,F,G,H);
882 Heps = _mm_mul_ps(vfeps,H);
883 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
884 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
885 fvdw6 = _mm_mul_ps(c6_00,FF);
887 /* CUBIC SPLINE TABLE REPULSION */
888 vfitab = _mm_add_epi32(vfitab,ifour);
889 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
890 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
891 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
892 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
893 _MM_TRANSPOSE4_PS(Y,F,G,H);
894 Heps = _mm_mul_ps(vfeps,H);
895 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
896 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
897 fvdw12 = _mm_mul_ps(c12_00,FF);
898 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
900 fscal = _mm_add_ps(felec,fvdw);
902 fscal = _mm_andnot_ps(dummy_mask,fscal);
904 /* Calculate temporary vectorial force */
905 tx = _mm_mul_ps(fscal,dx00);
906 ty = _mm_mul_ps(fscal,dy00);
907 tz = _mm_mul_ps(fscal,dz00);
909 /* Update vectorial force */
910 fix0 = _mm_add_ps(fix0,tx);
911 fiy0 = _mm_add_ps(fiy0,ty);
912 fiz0 = _mm_add_ps(fiz0,tz);
914 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
915 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
916 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
917 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
918 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
920 /* Inner loop uses 83 flops */
923 /* End of innermost loop */
925 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
926 f+i_coord_offset,fshift+i_shift_offset);
928 dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0));
929 gmx_mm_update_1pot_ps(dvdasum,dvda+inr);
931 /* Increment number of inner iterations */
932 inneriter += j_index_end - j_index_start;
934 /* Outer loop uses 7 flops */
937 /* Increment number of outer iterations */
940 /* Update outer/inner flops */
942 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*83);