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_ElecGB_VdwCSTab_GeomP1P1_VF_avx_128_fma_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_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;
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,twogbeps,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,twovfeps,vftabscale,Y,F,G,H,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);
224 vfeps = _mm_frcz_ps(rt);
226 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
228 twovfeps = _mm_add_ps(vfeps,vfeps);
229 vfitab = _mm_slli_epi32(vfitab,3);
231 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
232 isaprod = _mm_mul_ps(isai0,isaj0);
233 gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
234 gbscale = _mm_mul_ps(isaprod,gbtabscale);
236 /* Calculate generalized born table index - this is a separate table from the normal one,
237 * but we use the same procedure by multiplying r with scale and truncating to integer.
239 rt = _mm_mul_ps(r00,gbscale);
240 gbitab = _mm_cvttps_epi32(rt);
242 gbeps = _mm_frcz_ps(rt);
244 gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
246 gbitab = _mm_slli_epi32(gbitab,2);
248 Y = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,0) );
249 F = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,1) );
250 G = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,2) );
251 H = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,3) );
252 _MM_TRANSPOSE4_PS(Y,F,G,H);
253 Fp = _mm_macc_ps(gbeps,_mm_macc_ps(gbeps,H,G),F);
254 VV = _mm_macc_ps(gbeps,Fp,Y);
255 vgb = _mm_mul_ps(gbqqfactor,VV);
257 twogbeps = _mm_add_ps(gbeps,gbeps);
258 FF = _mm_macc_ps(_mm_macc_ps(twogbeps,H,G),gbeps,Fp);
259 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
260 dvdatmp = _mm_mul_ps(minushalf,_mm_macc_ps(fgb,r00,vgb));
261 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
266 gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
267 velec = _mm_mul_ps(qq00,rinv00);
268 felec = _mm_mul_ps(_mm_msub_ps(velec,rinv00,fgb),rinv00);
270 /* CUBIC SPLINE TABLE DISPERSION */
271 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
272 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
273 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
274 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
275 _MM_TRANSPOSE4_PS(Y,F,G,H);
276 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
277 VV = _mm_macc_ps(vfeps,Fp,Y);
278 vvdw6 = _mm_mul_ps(c6_00,VV);
279 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
280 fvdw6 = _mm_mul_ps(c6_00,FF);
282 /* CUBIC SPLINE TABLE REPULSION */
283 vfitab = _mm_add_epi32(vfitab,ifour);
284 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
285 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
286 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
287 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
288 _MM_TRANSPOSE4_PS(Y,F,G,H);
289 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
290 VV = _mm_macc_ps(vfeps,Fp,Y);
291 vvdw12 = _mm_mul_ps(c12_00,VV);
292 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
293 fvdw12 = _mm_mul_ps(c12_00,FF);
294 vvdw = _mm_add_ps(vvdw12,vvdw6);
295 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
297 /* Update potential sum for this i atom from the interaction with this j atom. */
298 velecsum = _mm_add_ps(velecsum,velec);
299 vgbsum = _mm_add_ps(vgbsum,vgb);
300 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
302 fscal = _mm_add_ps(felec,fvdw);
304 /* Update vectorial force */
305 fix0 = _mm_macc_ps(dx00,fscal,fix0);
306 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
307 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
309 fjptrA = f+j_coord_offsetA;
310 fjptrB = f+j_coord_offsetB;
311 fjptrC = f+j_coord_offsetC;
312 fjptrD = f+j_coord_offsetD;
313 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
314 _mm_mul_ps(dx00,fscal),
315 _mm_mul_ps(dy00,fscal),
316 _mm_mul_ps(dz00,fscal));
318 /* Inner loop uses 95 flops */
324 /* Get j neighbor index, and coordinate index */
325 jnrlistA = jjnr[jidx];
326 jnrlistB = jjnr[jidx+1];
327 jnrlistC = jjnr[jidx+2];
328 jnrlistD = jjnr[jidx+3];
329 /* Sign of each element will be negative for non-real atoms.
330 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
331 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
333 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
334 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
335 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
336 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
337 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
338 j_coord_offsetA = DIM*jnrA;
339 j_coord_offsetB = DIM*jnrB;
340 j_coord_offsetC = DIM*jnrC;
341 j_coord_offsetD = DIM*jnrD;
343 /* load j atom coordinates */
344 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
345 x+j_coord_offsetC,x+j_coord_offsetD,
348 /* Calculate displacement vector */
349 dx00 = _mm_sub_ps(ix0,jx0);
350 dy00 = _mm_sub_ps(iy0,jy0);
351 dz00 = _mm_sub_ps(iz0,jz0);
353 /* Calculate squared distance and things based on it */
354 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
356 rinv00 = gmx_mm_invsqrt_ps(rsq00);
358 /* Load parameters for j particles */
359 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
360 charge+jnrC+0,charge+jnrD+0);
361 isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
362 invsqrta+jnrC+0,invsqrta+jnrD+0);
363 vdwjidx0A = 2*vdwtype[jnrA+0];
364 vdwjidx0B = 2*vdwtype[jnrB+0];
365 vdwjidx0C = 2*vdwtype[jnrC+0];
366 vdwjidx0D = 2*vdwtype[jnrD+0];
368 /**************************
369 * CALCULATE INTERACTIONS *
370 **************************/
372 r00 = _mm_mul_ps(rsq00,rinv00);
373 r00 = _mm_andnot_ps(dummy_mask,r00);
375 /* Compute parameters for interactions between i and j atoms */
376 qq00 = _mm_mul_ps(iq0,jq0);
377 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
378 vdwparam+vdwioffset0+vdwjidx0B,
379 vdwparam+vdwioffset0+vdwjidx0C,
380 vdwparam+vdwioffset0+vdwjidx0D,
383 /* Calculate table index by multiplying r with table scale and truncate to integer */
384 rt = _mm_mul_ps(r00,vftabscale);
385 vfitab = _mm_cvttps_epi32(rt);
387 vfeps = _mm_frcz_ps(rt);
389 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
391 twovfeps = _mm_add_ps(vfeps,vfeps);
392 vfitab = _mm_slli_epi32(vfitab,3);
394 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
395 isaprod = _mm_mul_ps(isai0,isaj0);
396 gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
397 gbscale = _mm_mul_ps(isaprod,gbtabscale);
399 /* Calculate generalized born table index - this is a separate table from the normal one,
400 * but we use the same procedure by multiplying r with scale and truncating to integer.
402 rt = _mm_mul_ps(r00,gbscale);
403 gbitab = _mm_cvttps_epi32(rt);
405 gbeps = _mm_frcz_ps(rt);
407 gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
409 gbitab = _mm_slli_epi32(gbitab,2);
411 Y = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,0) );
412 F = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,1) );
413 G = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,2) );
414 H = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,3) );
415 _MM_TRANSPOSE4_PS(Y,F,G,H);
416 Fp = _mm_macc_ps(gbeps,_mm_macc_ps(gbeps,H,G),F);
417 VV = _mm_macc_ps(gbeps,Fp,Y);
418 vgb = _mm_mul_ps(gbqqfactor,VV);
420 twogbeps = _mm_add_ps(gbeps,gbeps);
421 FF = _mm_macc_ps(_mm_macc_ps(twogbeps,H,G),gbeps,Fp);
422 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
423 dvdatmp = _mm_mul_ps(minushalf,_mm_macc_ps(fgb,r00,vgb));
424 dvdatmp = _mm_andnot_ps(dummy_mask,dvdatmp);
425 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
426 /* 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. */
427 fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch;
428 fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch;
429 fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch;
430 fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch;
431 gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
432 velec = _mm_mul_ps(qq00,rinv00);
433 felec = _mm_mul_ps(_mm_msub_ps(velec,rinv00,fgb),rinv00);
435 /* CUBIC SPLINE TABLE DISPERSION */
436 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
437 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
438 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
439 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
440 _MM_TRANSPOSE4_PS(Y,F,G,H);
441 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
442 VV = _mm_macc_ps(vfeps,Fp,Y);
443 vvdw6 = _mm_mul_ps(c6_00,VV);
444 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
445 fvdw6 = _mm_mul_ps(c6_00,FF);
447 /* CUBIC SPLINE TABLE REPULSION */
448 vfitab = _mm_add_epi32(vfitab,ifour);
449 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
450 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
451 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
452 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
453 _MM_TRANSPOSE4_PS(Y,F,G,H);
454 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
455 VV = _mm_macc_ps(vfeps,Fp,Y);
456 vvdw12 = _mm_mul_ps(c12_00,VV);
457 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
458 fvdw12 = _mm_mul_ps(c12_00,FF);
459 vvdw = _mm_add_ps(vvdw12,vvdw6);
460 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
462 /* Update potential sum for this i atom from the interaction with this j atom. */
463 velec = _mm_andnot_ps(dummy_mask,velec);
464 velecsum = _mm_add_ps(velecsum,velec);
465 vgb = _mm_andnot_ps(dummy_mask,vgb);
466 vgbsum = _mm_add_ps(vgbsum,vgb);
467 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
468 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
470 fscal = _mm_add_ps(felec,fvdw);
472 fscal = _mm_andnot_ps(dummy_mask,fscal);
474 /* Update vectorial force */
475 fix0 = _mm_macc_ps(dx00,fscal,fix0);
476 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
477 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
479 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
480 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
481 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
482 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
483 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
484 _mm_mul_ps(dx00,fscal),
485 _mm_mul_ps(dy00,fscal),
486 _mm_mul_ps(dz00,fscal));
488 /* Inner loop uses 96 flops */
491 /* End of innermost loop */
493 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
494 f+i_coord_offset,fshift+i_shift_offset);
497 /* Update potential energies */
498 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
499 gmx_mm_update_1pot_ps(vgbsum,kernel_data->energygrp_polarization+ggid);
500 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
501 dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0));
502 gmx_mm_update_1pot_ps(dvdasum,dvda+inr);
504 /* Increment number of inner iterations */
505 inneriter += j_index_end - j_index_start;
507 /* Outer loop uses 10 flops */
510 /* Increment number of outer iterations */
513 /* Update outer/inner flops */
515 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*96);
518 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_avx_128_fma_single
519 * Electrostatics interaction: GeneralizedBorn
520 * VdW interaction: CubicSplineTable
521 * Geometry: Particle-Particle
522 * Calculate force/pot: Force
525 nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_avx_128_fma_single
526 (t_nblist * gmx_restrict nlist,
527 rvec * gmx_restrict xx,
528 rvec * gmx_restrict ff,
529 t_forcerec * gmx_restrict fr,
530 t_mdatoms * gmx_restrict mdatoms,
531 nb_kernel_data_t * gmx_restrict kernel_data,
532 t_nrnb * gmx_restrict nrnb)
534 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
535 * just 0 for non-waters.
536 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
537 * jnr indices corresponding to data put in the four positions in the SIMD register.
539 int i_shift_offset,i_coord_offset,outeriter,inneriter;
540 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
541 int jnrA,jnrB,jnrC,jnrD;
542 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
543 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
544 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
546 real *shiftvec,*fshift,*x,*f;
547 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
549 __m128 fscal,rcutoff,rcutoff2,jidxall;
551 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
552 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
553 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
554 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
555 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
558 __m128 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,twogbeps,dvdatmp;
559 __m128 minushalf = _mm_set1_ps(-0.5);
560 real *invsqrta,*dvda,*gbtab;
562 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
565 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
566 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
568 __m128i ifour = _mm_set1_epi32(4);
569 __m128 rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
571 __m128 dummy_mask,cutoff_mask;
572 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
573 __m128 one = _mm_set1_ps(1.0);
574 __m128 two = _mm_set1_ps(2.0);
580 jindex = nlist->jindex;
582 shiftidx = nlist->shift;
584 shiftvec = fr->shift_vec[0];
585 fshift = fr->fshift[0];
586 facel = _mm_set1_ps(fr->epsfac);
587 charge = mdatoms->chargeA;
588 nvdwtype = fr->ntype;
590 vdwtype = mdatoms->typeA;
592 vftab = kernel_data->table_vdw->data;
593 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
595 invsqrta = fr->invsqrta;
597 gbtabscale = _mm_set1_ps(fr->gbtab.scale);
598 gbtab = fr->gbtab.data;
599 gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
601 /* Avoid stupid compiler warnings */
602 jnrA = jnrB = jnrC = jnrD = 0;
611 for(iidx=0;iidx<4*DIM;iidx++)
616 /* Start outer loop over neighborlists */
617 for(iidx=0; iidx<nri; iidx++)
619 /* Load shift vector for this list */
620 i_shift_offset = DIM*shiftidx[iidx];
622 /* Load limits for loop over neighbors */
623 j_index_start = jindex[iidx];
624 j_index_end = jindex[iidx+1];
626 /* Get outer coordinate index */
628 i_coord_offset = DIM*inr;
630 /* Load i particle coords and add shift vector */
631 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
633 fix0 = _mm_setzero_ps();
634 fiy0 = _mm_setzero_ps();
635 fiz0 = _mm_setzero_ps();
637 /* Load parameters for i particles */
638 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
639 isai0 = _mm_load1_ps(invsqrta+inr+0);
640 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
642 dvdasum = _mm_setzero_ps();
644 /* Start inner kernel loop */
645 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
648 /* Get j neighbor index, and coordinate index */
653 j_coord_offsetA = DIM*jnrA;
654 j_coord_offsetB = DIM*jnrB;
655 j_coord_offsetC = DIM*jnrC;
656 j_coord_offsetD = DIM*jnrD;
658 /* load j atom coordinates */
659 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
660 x+j_coord_offsetC,x+j_coord_offsetD,
663 /* Calculate displacement vector */
664 dx00 = _mm_sub_ps(ix0,jx0);
665 dy00 = _mm_sub_ps(iy0,jy0);
666 dz00 = _mm_sub_ps(iz0,jz0);
668 /* Calculate squared distance and things based on it */
669 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
671 rinv00 = gmx_mm_invsqrt_ps(rsq00);
673 /* Load parameters for j particles */
674 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
675 charge+jnrC+0,charge+jnrD+0);
676 isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
677 invsqrta+jnrC+0,invsqrta+jnrD+0);
678 vdwjidx0A = 2*vdwtype[jnrA+0];
679 vdwjidx0B = 2*vdwtype[jnrB+0];
680 vdwjidx0C = 2*vdwtype[jnrC+0];
681 vdwjidx0D = 2*vdwtype[jnrD+0];
683 /**************************
684 * CALCULATE INTERACTIONS *
685 **************************/
687 r00 = _mm_mul_ps(rsq00,rinv00);
689 /* Compute parameters for interactions between i and j atoms */
690 qq00 = _mm_mul_ps(iq0,jq0);
691 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
692 vdwparam+vdwioffset0+vdwjidx0B,
693 vdwparam+vdwioffset0+vdwjidx0C,
694 vdwparam+vdwioffset0+vdwjidx0D,
697 /* Calculate table index by multiplying r with table scale and truncate to integer */
698 rt = _mm_mul_ps(r00,vftabscale);
699 vfitab = _mm_cvttps_epi32(rt);
701 vfeps = _mm_frcz_ps(rt);
703 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
705 twovfeps = _mm_add_ps(vfeps,vfeps);
706 vfitab = _mm_slli_epi32(vfitab,3);
708 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
709 isaprod = _mm_mul_ps(isai0,isaj0);
710 gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
711 gbscale = _mm_mul_ps(isaprod,gbtabscale);
713 /* Calculate generalized born table index - this is a separate table from the normal one,
714 * but we use the same procedure by multiplying r with scale and truncating to integer.
716 rt = _mm_mul_ps(r00,gbscale);
717 gbitab = _mm_cvttps_epi32(rt);
719 gbeps = _mm_frcz_ps(rt);
721 gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
723 gbitab = _mm_slli_epi32(gbitab,2);
725 Y = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,0) );
726 F = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,1) );
727 G = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,2) );
728 H = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,3) );
729 _MM_TRANSPOSE4_PS(Y,F,G,H);
730 Fp = _mm_macc_ps(gbeps,_mm_macc_ps(gbeps,H,G),F);
731 VV = _mm_macc_ps(gbeps,Fp,Y);
732 vgb = _mm_mul_ps(gbqqfactor,VV);
734 twogbeps = _mm_add_ps(gbeps,gbeps);
735 FF = _mm_macc_ps(_mm_macc_ps(twogbeps,H,G),gbeps,Fp);
736 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
737 dvdatmp = _mm_mul_ps(minushalf,_mm_macc_ps(fgb,r00,vgb));
738 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
743 gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
744 velec = _mm_mul_ps(qq00,rinv00);
745 felec = _mm_mul_ps(_mm_msub_ps(velec,rinv00,fgb),rinv00);
747 /* CUBIC SPLINE TABLE DISPERSION */
748 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
749 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
750 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
751 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
752 _MM_TRANSPOSE4_PS(Y,F,G,H);
753 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
754 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
755 fvdw6 = _mm_mul_ps(c6_00,FF);
757 /* CUBIC SPLINE TABLE REPULSION */
758 vfitab = _mm_add_epi32(vfitab,ifour);
759 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
760 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
761 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
762 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
763 _MM_TRANSPOSE4_PS(Y,F,G,H);
764 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
765 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
766 fvdw12 = _mm_mul_ps(c12_00,FF);
767 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
769 fscal = _mm_add_ps(felec,fvdw);
771 /* Update vectorial force */
772 fix0 = _mm_macc_ps(dx00,fscal,fix0);
773 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
774 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
776 fjptrA = f+j_coord_offsetA;
777 fjptrB = f+j_coord_offsetB;
778 fjptrC = f+j_coord_offsetC;
779 fjptrD = f+j_coord_offsetD;
780 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
781 _mm_mul_ps(dx00,fscal),
782 _mm_mul_ps(dy00,fscal),
783 _mm_mul_ps(dz00,fscal));
785 /* Inner loop uses 85 flops */
791 /* Get j neighbor index, and coordinate index */
792 jnrlistA = jjnr[jidx];
793 jnrlistB = jjnr[jidx+1];
794 jnrlistC = jjnr[jidx+2];
795 jnrlistD = jjnr[jidx+3];
796 /* Sign of each element will be negative for non-real atoms.
797 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
798 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
800 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
801 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
802 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
803 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
804 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
805 j_coord_offsetA = DIM*jnrA;
806 j_coord_offsetB = DIM*jnrB;
807 j_coord_offsetC = DIM*jnrC;
808 j_coord_offsetD = DIM*jnrD;
810 /* load j atom coordinates */
811 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
812 x+j_coord_offsetC,x+j_coord_offsetD,
815 /* Calculate displacement vector */
816 dx00 = _mm_sub_ps(ix0,jx0);
817 dy00 = _mm_sub_ps(iy0,jy0);
818 dz00 = _mm_sub_ps(iz0,jz0);
820 /* Calculate squared distance and things based on it */
821 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
823 rinv00 = gmx_mm_invsqrt_ps(rsq00);
825 /* Load parameters for j particles */
826 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
827 charge+jnrC+0,charge+jnrD+0);
828 isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
829 invsqrta+jnrC+0,invsqrta+jnrD+0);
830 vdwjidx0A = 2*vdwtype[jnrA+0];
831 vdwjidx0B = 2*vdwtype[jnrB+0];
832 vdwjidx0C = 2*vdwtype[jnrC+0];
833 vdwjidx0D = 2*vdwtype[jnrD+0];
835 /**************************
836 * CALCULATE INTERACTIONS *
837 **************************/
839 r00 = _mm_mul_ps(rsq00,rinv00);
840 r00 = _mm_andnot_ps(dummy_mask,r00);
842 /* Compute parameters for interactions between i and j atoms */
843 qq00 = _mm_mul_ps(iq0,jq0);
844 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
845 vdwparam+vdwioffset0+vdwjidx0B,
846 vdwparam+vdwioffset0+vdwjidx0C,
847 vdwparam+vdwioffset0+vdwjidx0D,
850 /* Calculate table index by multiplying r with table scale and truncate to integer */
851 rt = _mm_mul_ps(r00,vftabscale);
852 vfitab = _mm_cvttps_epi32(rt);
854 vfeps = _mm_frcz_ps(rt);
856 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
858 twovfeps = _mm_add_ps(vfeps,vfeps);
859 vfitab = _mm_slli_epi32(vfitab,3);
861 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
862 isaprod = _mm_mul_ps(isai0,isaj0);
863 gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
864 gbscale = _mm_mul_ps(isaprod,gbtabscale);
866 /* Calculate generalized born table index - this is a separate table from the normal one,
867 * but we use the same procedure by multiplying r with scale and truncating to integer.
869 rt = _mm_mul_ps(r00,gbscale);
870 gbitab = _mm_cvttps_epi32(rt);
872 gbeps = _mm_frcz_ps(rt);
874 gbeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
876 gbitab = _mm_slli_epi32(gbitab,2);
878 Y = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,0) );
879 F = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,1) );
880 G = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,2) );
881 H = _mm_load_ps( gbtab + _mm_extract_epi32(gbitab,3) );
882 _MM_TRANSPOSE4_PS(Y,F,G,H);
883 Fp = _mm_macc_ps(gbeps,_mm_macc_ps(gbeps,H,G),F);
884 VV = _mm_macc_ps(gbeps,Fp,Y);
885 vgb = _mm_mul_ps(gbqqfactor,VV);
887 twogbeps = _mm_add_ps(gbeps,gbeps);
888 FF = _mm_macc_ps(_mm_macc_ps(twogbeps,H,G),gbeps,Fp);
889 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
890 dvdatmp = _mm_mul_ps(minushalf,_mm_macc_ps(fgb,r00,vgb));
891 dvdatmp = _mm_andnot_ps(dummy_mask,dvdatmp);
892 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
893 /* 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. */
894 fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch;
895 fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch;
896 fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch;
897 fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch;
898 gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
899 velec = _mm_mul_ps(qq00,rinv00);
900 felec = _mm_mul_ps(_mm_msub_ps(velec,rinv00,fgb),rinv00);
902 /* CUBIC SPLINE TABLE DISPERSION */
903 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
904 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
905 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
906 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
907 _MM_TRANSPOSE4_PS(Y,F,G,H);
908 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
909 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
910 fvdw6 = _mm_mul_ps(c6_00,FF);
912 /* CUBIC SPLINE TABLE REPULSION */
913 vfitab = _mm_add_epi32(vfitab,ifour);
914 Y = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
915 F = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
916 G = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
917 H = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
918 _MM_TRANSPOSE4_PS(Y,F,G,H);
919 Fp = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
920 FF = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
921 fvdw12 = _mm_mul_ps(c12_00,FF);
922 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
924 fscal = _mm_add_ps(felec,fvdw);
926 fscal = _mm_andnot_ps(dummy_mask,fscal);
928 /* Update vectorial force */
929 fix0 = _mm_macc_ps(dx00,fscal,fix0);
930 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
931 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
933 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
934 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
935 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
936 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
937 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
938 _mm_mul_ps(dx00,fscal),
939 _mm_mul_ps(dy00,fscal),
940 _mm_mul_ps(dz00,fscal));
942 /* Inner loop uses 86 flops */
945 /* End of innermost loop */
947 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
948 f+i_coord_offset,fshift+i_shift_offset);
950 dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0));
951 gmx_mm_update_1pot_ps(dvdasum,dvda+inr);
953 /* Increment number of inner iterations */
954 inneriter += j_index_end - j_index_start;
956 /* Outer loop uses 7 flops */
959 /* Increment number of outer iterations */
962 /* Update outer/inner flops */
964 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*86);